data_16568 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Domain IV from the YbbR family protein of Desulfitobacterium hafniense ; _BMRB_accession_number 16568 _BMRB_flat_file_name bmr16568.str _Entry_type original _Submission_date 2009-10-19 _Accession_date 2009-10-19 _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 Barb Adam W. . 2 Lee Hsiau-Wei . . 3 Belote Rachel L. . 4 Ciccosanti Colleen . . 5 Hamilton Keith . . 6 Acton T. B. . 7 Xiao Rong . . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 416 "13C chemical shifts" 353 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2009-11-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of domains I and IV from YbbR are representative of a widely distributed protein family.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21154411 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barb Adam W. . 2 Cort John R. . 3 Seetharaman Jayaraman . . 4 Lew Scott . . 5 Lee Hsiau-Wei . . 6 Acton Thomas . . 7 Xiao Rong . . 8 Kennedy Michael A. . 9 Tong Liang . . 10 Montelione Gaetano T. . 11 Prestegard James H. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 396 _Page_last 405 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DhR29a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DhR29a $DhR29a stop_ _System_molecular_weight 11253 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function unknown stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DhR29a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DhR29a _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function unknown stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MKTLYDLPIVLRNLPEDLVL EKPLPEVSVTIRAYPEILNN LTKEQISLWIDATGKAVGEH TVKIYWQLPAGIEMVSIPDV TYTLKAKEDPLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 THR 4 LEU 5 TYR 6 ASP 7 LEU 8 PRO 9 ILE 10 VAL 11 LEU 12 ARG 13 ASN 14 LEU 15 PRO 16 GLU 17 ASP 18 LEU 19 VAL 20 LEU 21 GLU 22 LYS 23 PRO 24 LEU 25 PRO 26 GLU 27 VAL 28 SER 29 VAL 30 THR 31 ILE 32 ARG 33 ALA 34 TYR 35 PRO 36 GLU 37 ILE 38 LEU 39 ASN 40 ASN 41 LEU 42 THR 43 LYS 44 GLU 45 GLN 46 ILE 47 SER 48 LEU 49 TRP 50 ILE 51 ASP 52 ALA 53 THR 54 GLY 55 LYS 56 ALA 57 VAL 58 GLY 59 GLU 60 HIS 61 THR 62 VAL 63 LYS 64 ILE 65 TYR 66 TRP 67 GLN 68 LEU 69 PRO 70 ALA 71 GLY 72 ILE 73 GLU 74 MET 75 VAL 76 SER 77 ILE 78 PRO 79 ASP 80 VAL 81 THR 82 TYR 83 THR 84 LEU 85 LYS 86 ALA 87 LYS 88 GLU 89 ASP 90 PRO 91 LEU 92 GLU 93 HIS 94 HIS 95 HIS 96 HIS 97 HIS 98 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2L3U "Solution Structure Of Domain Iv From The Ybbr Family Protein Of Desulfitobacterium Hafniense: Northeast Structural Genomics Con" 100.00 98 100.00 100.00 8.27e-63 DBJ BAE86277 "hypothetical protein [Desulfitobacterium hafniense Y51]" 90.82 437 100.00 100.00 5.37e-53 EMBL CDX04750 "YbbR protein [Desulfitobacterium hafniense]" 90.82 437 100.00 100.00 5.78e-53 GB ACL18896 "YbbR family protein [Desulfitobacterium hafniense DCB-2]" 90.82 437 100.00 100.00 4.53e-53 GB EHL08933 "YbbR-like protein [Desulfitobacterium hafniense DP7]" 90.82 439 100.00 100.00 4.87e-53 REF WP_011461864 "hypothetical protein [Desulfitobacterium hafniense]" 90.82 437 100.00 100.00 5.37e-53 REF WP_015943054 "hypothetical protein [Desulfitobacterium hafniense]" 90.82 437 100.00 100.00 4.53e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DhR29a 'Desulfitobacterium hafniense' 49338 Eubacteria . Desulfitobacterium hafniense 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 $DhR29a 'recombinant technology' . Escherichia coli . 'pET 21' 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 $DhR29a 1 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 200 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DhR29a 1 mM [U-13C] D2O 10 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'Pf1 phage' 1 mg 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DhR29a 1 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 10 % 'natural abundance' acrylamide 7 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-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-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.2 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DhR29a _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 6 6 ASP C C 174.750 0.25 1 2 6 6 ASP CA C 55.079 0.25 1 3 6 6 ASP CB C 38.799 0.25 1 4 7 7 LEU H H 9.403 0.05 1 5 7 7 LEU HB2 H 1.730 0.05 2 6 7 7 LEU HB3 H 1.460 0.05 2 7 7 7 LEU HD1 H 0.810 0.05 2 8 7 7 LEU HD2 H 0.670 0.05 2 9 7 7 LEU HG H 1.580 0.05 1 10 7 7 LEU CA C 53.136 0.25 1 11 7 7 LEU CB C 41.601 0.25 1 12 7 7 LEU CD2 C 24.100 0.25 2 13 7 7 LEU CG C 25.850 0.25 1 14 7 7 LEU N N 123.103 0.25 1 15 8 8 PRO HA H 4.880 0.05 1 16 8 8 PRO HB2 H 2.230 0.05 2 17 8 8 PRO C C 175.617 0.25 1 18 8 8 PRO CA C 61.559 0.25 1 19 8 8 PRO CB C 32.973 0.25 1 20 9 9 ILE H H 8.721 0.05 1 21 9 9 ILE HA H 4.156 0.05 1 22 9 9 ILE HB H 1.532 0.05 1 23 9 9 ILE HD1 H 0.854 0.05 1 24 9 9 ILE HG12 H 1.777 0.05 2 25 9 9 ILE HG13 H 1.530 0.05 2 26 9 9 ILE HG2 H 0.708 0.05 1 27 9 9 ILE C C 175.726 0.25 1 28 9 9 ILE CA C 60.104 0.25 1 29 9 9 ILE CB C 41.286 0.25 1 30 9 9 ILE CD1 C 15.400 0.25 1 31 9 9 ILE CG2 C 19.248 0.25 1 32 9 9 ILE N N 118.531 0.25 1 33 10 10 VAL H H 8.229 0.05 1 34 10 10 VAL HA H 4.146 0.05 1 35 10 10 VAL HB H 2.196 0.05 1 36 10 10 VAL HG1 H 1.076 0.05 2 37 10 10 VAL HG2 H 0.900 0.05 2 38 10 10 VAL C C 174.221 0.25 1 39 10 10 VAL CA C 62.271 0.25 1 40 10 10 VAL CB C 33.507 0.25 1 41 10 10 VAL CG1 C 22.145 0.25 2 42 10 10 VAL CG2 C 21.322 0.25 2 43 10 10 VAL N N 126.782 0.25 1 44 11 11 LEU H H 8.533 0.05 1 45 11 11 LEU HA H 4.615 0.05 1 46 11 11 LEU HB2 H 1.869 0.05 2 47 11 11 LEU HB3 H 1.273 0.05 2 48 11 11 LEU HD1 H 0.795 0.05 2 49 11 11 LEU HD2 H 0.642 0.05 2 50 11 11 LEU HG H 1.327 0.05 1 51 11 11 LEU C C 176.048 0.25 1 52 11 11 LEU CA C 54.172 0.25 1 53 11 11 LEU CB C 42.865 0.25 1 54 11 11 LEU CD1 C 24.468 0.25 2 55 11 11 LEU CD2 C 24.903 0.25 2 56 11 11 LEU N N 128.336 0.25 1 57 12 12 ARG H H 9.076 0.05 1 58 12 12 ARG HA H 4.620 0.05 1 59 12 12 ARG HB2 H 1.790 0.05 2 60 12 12 ARG HB3 H 1.660 0.05 2 61 12 12 ARG HD2 H 2.710 0.05 2 62 12 12 ARG HD3 H 2.440 0.05 2 63 12 12 ARG HG2 H 1.540 0.05 2 64 12 12 ARG HG3 H 1.470 0.05 2 65 12 12 ARG C C 175.198 0.25 1 66 12 12 ARG CA C 55.178 0.25 1 67 12 12 ARG CB C 33.105 0.25 1 68 12 12 ARG CD C 43.510 0.25 1 69 12 12 ARG CG C 27.380 0.25 1 70 12 12 ARG N N 126.410 0.25 1 71 13 13 ASN H H 8.914 0.05 1 72 13 13 ASN HA H 4.167 0.05 1 73 13 13 ASN HB2 H 3.089 0.05 2 74 13 13 ASN HB3 H 2.808 0.05 2 75 13 13 ASN C C 174.200 0.25 1 76 13 13 ASN CA C 54.189 0.25 1 77 13 13 ASN CB C 37.053 0.25 1 78 13 13 ASN N N 115.665 0.25 1 79 14 14 LEU H H 8.096 0.05 1 80 14 14 LEU HA H 4.160 0.05 1 81 14 14 LEU HB2 H 1.760 0.05 2 82 14 14 LEU HB3 H 1.195 0.05 2 83 14 14 LEU HD1 H 0.900 0.05 2 84 14 14 LEU HD2 H 0.760 0.05 2 85 14 14 LEU HG H 1.750 0.05 1 86 14 14 LEU CA C 53.789 0.25 1 87 14 14 LEU CB C 42.801 0.25 1 88 14 14 LEU CD1 C 26.760 0.25 2 89 14 14 LEU CD2 C 25.180 0.25 2 90 14 14 LEU CG C 25.550 0.25 1 91 14 14 LEU N N 121.110 0.25 1 92 15 15 PRO HA H 4.400 0.05 1 93 15 15 PRO HB2 H 2.460 0.05 2 94 15 15 PRO HB3 H 1.790 0.05 2 95 15 15 PRO HD2 H 3.390 0.05 2 96 15 15 PRO HG2 H 2.330 0.05 2 97 15 15 PRO HG3 H 2.050 0.05 2 98 15 15 PRO C C 176.937 0.25 1 99 15 15 PRO CA C 63.627 0.25 1 100 15 15 PRO CB C 32.770 0.25 1 101 15 15 PRO CD C 51.700 0.25 1 102 15 15 PRO CG C 28.180 0.25 1 103 16 16 GLU H H 8.472 0.05 1 104 16 16 GLU HA H 4.083 0.05 1 105 16 16 GLU HB2 H 2.340 0.05 2 106 16 16 GLU C C 176.530 0.25 1 107 16 16 GLU CA C 58.767 0.25 1 108 16 16 GLU CB C 29.951 0.25 1 109 16 16 GLU N N 119.567 0.25 1 110 17 17 ASP H H 8.654 0.05 1 111 17 17 ASP HA H 4.600 0.05 1 112 17 17 ASP HB2 H 2.880 0.05 2 113 17 17 ASP HB3 H 2.740 0.05 2 114 17 17 ASP C C 175.057 0.25 1 115 17 17 ASP CA C 54.212 0.25 1 116 17 17 ASP CB C 40.065 0.25 1 117 17 17 ASP N N 114.516 0.25 1 118 18 18 LEU H H 7.814 0.05 1 119 18 18 LEU HA H 5.260 0.05 1 120 18 18 LEU HB2 H 1.670 0.05 2 121 18 18 LEU HB3 H 1.330 0.05 2 122 18 18 LEU HD1 H 0.810 0.05 2 123 18 18 LEU HD2 H 0.723 0.05 2 124 18 18 LEU HG H 1.590 0.05 1 125 18 18 LEU C C 174.434 0.25 1 126 18 18 LEU CA C 53.620 0.25 1 127 18 18 LEU CB C 46.147 0.25 1 128 18 18 LEU CD1 C 27.290 0.25 2 129 18 18 LEU CD2 C 24.019 0.25 2 130 18 18 LEU CG C 26.890 0.25 1 131 18 18 LEU N N 120.789 0.25 1 132 19 19 VAL H H 8.931 0.05 1 133 19 19 VAL HA H 4.600 0.05 1 134 19 19 VAL HB H 2.046 0.05 1 135 19 19 VAL HG1 H 0.819 0.05 2 136 19 19 VAL HG2 H 0.710 0.05 2 137 19 19 VAL C C 175.054 0.25 1 138 19 19 VAL CA C 59.348 0.25 1 139 19 19 VAL CB C 36.380 0.25 1 140 19 19 VAL CG1 C 21.967 0.25 2 141 19 19 VAL CG2 C 19.590 0.25 2 142 19 19 VAL N N 111.130 0.25 1 143 20 20 LEU H H 8.339 0.05 1 144 20 20 LEU HA H 4.704 0.05 1 145 20 20 LEU HB2 H 1.752 0.05 2 146 20 20 LEU HB3 H 1.409 0.05 2 147 20 20 LEU HD1 H 1.013 0.05 2 148 20 20 LEU HD2 H 0.962 0.05 2 149 20 20 LEU HG H 1.561 0.05 1 150 20 20 LEU C C 178.790 0.25 1 151 20 20 LEU CA C 55.095 0.25 1 152 20 20 LEU CB C 42.647 0.25 1 153 20 20 LEU CD1 C 25.960 0.25 2 154 20 20 LEU CD2 C 24.805 0.25 2 155 20 20 LEU CG C 27.259 0.25 1 156 20 20 LEU N N 122.936 0.25 1 157 21 21 GLU H H 8.851 0.05 1 158 21 21 GLU HA H 3.880 0.05 1 159 21 21 GLU HB2 H 2.040 0.05 2 160 21 21 GLU HB3 H 1.760 0.05 2 161 21 21 GLU HG2 H 2.180 0.05 2 162 21 21 GLU C C 175.661 0.25 1 163 21 21 GLU CA C 59.434 0.25 1 164 21 21 GLU CB C 31.125 0.25 1 165 21 21 GLU CG C 36.860 0.25 1 166 21 21 GLU N N 124.719 0.25 1 167 22 22 LYS H H 7.591 0.05 1 168 22 22 LYS HA H 4.760 0.05 1 169 22 22 LYS HB2 H 1.730 0.05 2 170 22 22 LYS HB3 H 1.440 0.05 2 171 22 22 LYS CA C 53.277 0.25 1 172 22 22 LYS CB C 34.301 0.25 1 173 22 22 LYS N N 115.055 0.25 1 174 23 23 PRO HA H 4.343 0.05 1 175 23 23 PRO HB2 H 2.366 0.05 2 176 23 23 PRO HB3 H 1.799 0.05 2 177 23 23 PRO HD2 H 3.549 0.05 2 178 23 23 PRO HD3 H 3.786 0.05 2 179 23 23 PRO HG2 H 2.031 0.05 2 180 23 23 PRO HG3 H 1.932 0.05 2 181 23 23 PRO C C 176.657 0.25 1 182 23 23 PRO CA C 62.800 0.25 1 183 23 23 PRO CB C 32.360 0.25 1 184 23 23 PRO CD C 50.410 0.25 1 185 23 23 PRO CG C 27.490 0.25 1 186 24 24 LEU H H 8.507 0.05 1 187 24 24 LEU HA H 4.460 0.05 1 188 24 24 LEU HB2 H 1.825 0.05 2 189 24 24 LEU HB3 H 1.330 0.05 2 190 24 24 LEU HD1 H 0.770 0.05 2 191 24 24 LEU CA C 53.311 0.25 1 192 24 24 LEU CB C 40.716 0.25 1 193 24 24 LEU CD1 C 26.700 0.25 2 194 24 24 LEU N N 121.875 0.25 1 195 25 25 PRO HA H 4.560 0.05 1 196 25 25 PRO HB2 H 2.250 0.05 2 197 25 25 PRO HB3 H 1.990 0.05 2 198 25 25 PRO C C 176.019 0.25 1 199 25 25 PRO CA C 62.448 0.25 1 200 25 25 PRO CB C 32.035 0.25 1 201 26 26 GLU H H 7.828 0.05 1 202 26 26 GLU HA H 4.790 0.05 1 203 26 26 GLU HB2 H 2.220 0.05 2 204 26 26 GLU HB3 H 2.010 0.05 2 205 26 26 GLU C C 178.159 0.25 1 206 26 26 GLU CA C 55.700 0.25 1 207 26 26 GLU CB C 30.291 0.25 1 208 26 26 GLU N N 117.053 0.25 1 209 27 27 VAL H H 8.863 0.05 1 210 27 27 VAL HA H 4.830 0.05 1 211 27 27 VAL HB H 2.070 0.05 1 212 27 27 VAL HG1 H 0.600 0.05 2 213 27 27 VAL HG2 H 0.770 0.05 2 214 27 27 VAL C C 174.041 0.25 1 215 27 27 VAL CA C 59.788 0.25 1 216 27 27 VAL CB C 35.937 0.25 1 217 27 27 VAL CG1 C 18.270 0.25 2 218 27 27 VAL CG2 C 21.797 0.25 2 219 27 27 VAL N N 114.437 0.25 1 220 28 28 SER H H 7.870 0.05 1 221 28 28 SER HA H 5.360 0.05 1 222 28 28 SER HB2 H 3.560 0.05 2 223 28 28 SER CA C 55.629 0.25 1 224 28 28 SER CB C 65.215 0.25 1 225 28 28 SER N N 114.263 0.25 1 226 29 29 VAL HA H 4.960 0.05 1 227 29 29 VAL HB H 2.150 0.05 1 228 29 29 VAL HG1 H 0.760 0.05 2 229 29 29 VAL HG2 H 0.624 0.05 2 230 29 29 VAL C C 174.289 0.25 1 231 29 29 VAL CA C 58.515 0.25 1 232 29 29 VAL CB C 34.903 0.25 1 233 29 29 VAL CG1 C 22.120 0.25 2 234 29 29 VAL CG2 C 19.800 0.25 2 235 30 30 THR H H 8.579 0.05 1 236 30 30 THR HA H 5.240 0.05 1 237 30 30 THR HB H 3.670 0.05 1 238 30 30 THR HG2 H 1.060 0.05 1 239 30 30 THR C C 173.452 0.25 1 240 30 30 THR CA C 61.702 0.25 1 241 30 30 THR CB C 70.283 0.25 1 242 30 30 THR CG2 C 21.720 0.25 1 243 30 30 THR N N 118.278 0.25 1 244 31 31 ILE H H 8.919 0.05 1 245 31 31 ILE HA H 5.138 0.05 1 246 31 31 ILE HB H 1.780 0.05 1 247 31 31 ILE HD1 H 0.560 0.05 1 248 31 31 ILE HG12 H 1.186 0.05 2 249 31 31 ILE HG13 H 1.016 0.05 2 250 31 31 ILE HG2 H 0.662 0.05 1 251 31 31 ILE C C 173.712 0.25 1 252 31 31 ILE CA C 59.199 0.25 1 253 31 31 ILE CB C 41.425 0.25 1 254 31 31 ILE CD1 C 14.600 0.25 1 255 31 31 ILE CG1 C 25.220 0.25 1 256 31 31 ILE CG2 C 18.470 0.25 1 257 31 31 ILE N N 119.853 0.25 1 258 32 32 ARG H H 8.715 0.05 1 259 32 32 ARG C C 173.382 0.25 1 260 32 32 ARG CA C 55.308 0.25 1 261 32 32 ARG CB C 34.457 0.25 1 262 32 32 ARG N N 118.433 0.25 1 263 33 33 ALA H H 7.873 0.05 1 264 33 33 ALA HA H 4.510 0.05 1 265 33 33 ALA HB H 1.460 0.05 1 266 33 33 ALA C C 175.205 0.25 1 267 33 33 ALA CA C 51.365 0.25 1 268 33 33 ALA CB C 23.433 0.25 1 269 33 33 ALA N N 123.018 0.25 1 270 34 34 TYR H H 8.171 0.05 1 271 34 34 TYR HA H 4.860 0.05 1 272 34 34 TYR HB2 H 3.440 0.05 2 273 34 34 TYR HB3 H 2.820 0.05 2 274 34 34 TYR CA C 56.646 0.25 1 275 34 34 TYR CB C 36.668 0.25 1 276 34 34 TYR N N 118.901 0.25 1 277 35 35 PRO HA H 4.100 0.05 1 278 35 35 PRO HB2 H 2.400 0.05 2 279 35 35 PRO HB3 H 2.000 0.05 2 280 35 35 PRO C C 177.893 0.25 1 281 35 35 PRO CA C 66.575 0.25 1 282 35 35 PRO CB C 32.036 0.25 1 283 36 36 GLU H H 9.144 0.05 1 284 36 36 GLU HA H 4.090 0.05 1 285 36 36 GLU HB2 H 2.330 0.05 2 286 36 36 GLU HG2 H 2.030 0.05 2 287 36 36 GLU C C 178.276 0.25 1 288 36 36 GLU CA C 59.597 0.25 1 289 36 36 GLU CB C 28.790 0.25 1 290 36 36 GLU N N 115.616 0.25 1 291 37 37 ILE H H 7.227 0.05 1 292 37 37 ILE HA H 4.020 0.05 1 293 37 37 ILE HB H 2.020 0.05 1 294 37 37 ILE HD1 H 0.950 0.05 1 295 37 37 ILE HG12 H 1.640 0.05 2 296 37 37 ILE HG13 H 1.270 0.05 2 297 37 37 ILE HG2 H 0.770 0.05 1 298 37 37 ILE C C 178.767 0.25 1 299 37 37 ILE CA C 62.612 0.25 1 300 37 37 ILE CB C 37.690 0.25 1 301 37 37 ILE CD1 C 12.330 0.25 1 302 37 37 ILE CG1 C 28.460 0.25 1 303 37 37 ILE CG2 C 17.550 0.25 1 304 37 37 ILE N N 117.970 0.25 1 305 38 38 LEU H H 7.737 0.05 1 306 38 38 LEU HA H 3.860 0.05 1 307 38 38 LEU HB2 H 1.777 0.05 2 308 38 38 LEU HB3 H 1.444 0.05 2 309 38 38 LEU HD1 H 0.820 0.05 2 310 38 38 LEU HD2 H 0.670 0.05 2 311 38 38 LEU HG H 1.580 0.05 1 312 38 38 LEU C C 179.021 0.25 1 313 38 38 LEU CA C 57.346 0.25 1 314 38 38 LEU CB C 41.634 0.25 1 315 38 38 LEU CD1 C 25.390 0.25 2 316 38 38 LEU CD2 C 24.010 0.25 2 317 38 38 LEU CG C 27.050 0.25 1 318 38 38 LEU N N 119.122 0.25 1 319 39 39 ASN H H 8.347 0.05 1 320 39 39 ASN HA H 4.440 0.05 1 321 39 39 ASN HB2 H 2.770 0.05 2 322 39 39 ASN C C 175.797 0.25 1 323 39 39 ASN CA C 55.237 0.25 1 324 39 39 ASN CB C 38.282 0.25 1 325 39 39 ASN N N 115.266 0.25 1 326 40 40 ASN H H 7.279 0.05 1 327 40 40 ASN HA H 4.842 0.05 1 328 40 40 ASN HB2 H 2.972 0.05 2 329 40 40 ASN HB3 H 2.656 0.05 2 330 40 40 ASN C C 174.085 0.25 1 331 40 40 ASN CA C 52.778 0.25 1 332 40 40 ASN CB C 39.998 0.25 1 333 40 40 ASN N N 115.166 0.25 1 334 41 41 LEU H H 7.151 0.05 1 335 41 41 LEU HA H 4.420 0.05 1 336 41 41 LEU HB2 H 1.750 0.05 2 337 41 41 LEU HB3 H 1.480 0.05 2 338 41 41 LEU HD1 H 0.780 0.05 2 339 41 41 LEU HD2 H 0.700 0.05 2 340 41 41 LEU HG H 1.480 0.05 1 341 41 41 LEU C C 176.343 0.25 1 342 41 41 LEU CA C 55.639 0.25 1 343 41 41 LEU CB C 43.186 0.25 1 344 41 41 LEU CD1 C 24.550 0.25 2 345 41 41 LEU CD2 C 26.830 0.25 2 346 41 41 LEU CG C 26.460 0.25 1 347 41 41 LEU N N 122.633 0.25 1 348 42 42 THR H H 8.040 0.05 1 349 42 42 THR HA H 4.770 0.05 1 350 42 42 THR HB H 4.570 0.05 1 351 42 42 THR HG2 H 1.220 0.05 1 352 42 42 THR C C 175.548 0.25 1 353 42 42 THR CA C 59.354 0.25 1 354 42 42 THR CB C 71.538 0.25 1 355 42 42 THR CG2 C 22.120 0.25 1 356 42 42 THR N N 117.269 0.25 1 357 43 43 LYS H H 8.841 0.05 1 358 43 43 LYS HA H 3.780 0.05 1 359 43 43 LYS HB2 H 1.850 0.05 2 360 43 43 LYS HD2 H 1.900 0.05 2 361 43 43 LYS HE2 H 3.090 0.05 2 362 43 43 LYS HG2 H 1.510 0.05 2 363 43 43 LYS HG3 H 1.490 0.05 2 364 43 43 LYS C C 177.649 0.25 1 365 43 43 LYS CA C 59.948 0.25 1 366 43 43 LYS CB C 32.318 0.25 1 367 43 43 LYS CG C 25.250 0.25 1 368 43 43 LYS N N 120.046 0.25 1 369 44 44 GLU H H 8.565 0.05 1 370 44 44 GLU HA H 4.200 0.05 1 371 44 44 GLU HB2 H 2.430 0.05 2 372 44 44 GLU HB3 H 2.310 0.05 2 373 44 44 GLU HG2 H 2.050 0.05 2 374 44 44 GLU C C 177.413 0.25 1 375 44 44 GLU CA C 58.761 0.25 1 376 44 44 GLU CB C 28.613 0.25 1 377 44 44 GLU N N 117.096 0.25 1 378 45 45 GLN H H 7.667 0.05 1 379 45 45 GLN HA H 4.230 0.05 1 380 45 45 GLN HB2 H 2.390 0.05 2 381 45 45 GLN HB3 H 2.330 0.05 2 382 45 45 GLN C C 174.680 0.25 1 383 45 45 GLN CA C 56.637 0.25 1 384 45 45 GLN CB C 30.099 0.25 1 385 45 45 GLN N N 116.509 0.25 1 386 46 46 ILE H H 7.595 0.05 1 387 46 46 ILE HA H 4.385 0.05 1 388 46 46 ILE HB H 2.020 0.05 1 389 46 46 ILE HD1 H 0.659 0.05 1 390 46 46 ILE HG12 H 1.557 0.05 2 391 46 46 ILE HG13 H 0.950 0.05 2 392 46 46 ILE HG2 H 0.769 0.05 1 393 46 46 ILE C C 174.202 0.25 1 394 46 46 ILE CA C 60.775 0.25 1 395 46 46 ILE CB C 38.470 0.25 1 396 46 46 ILE CD1 C 14.070 0.25 1 397 46 46 ILE CG1 C 26.700 0.25 1 398 46 46 ILE CG2 C 16.410 0.25 1 399 46 46 ILE N N 120.018 0.25 1 400 47 47 SER H H 7.948 0.05 1 401 47 47 SER HA H 4.915 0.05 1 402 47 47 SER HB2 H 4.090 0.05 2 403 47 47 SER HB3 H 3.898 0.05 2 404 47 47 SER C C 172.724 0.25 1 405 47 47 SER CA C 57.092 0.25 1 406 47 47 SER CB C 64.837 0.25 1 407 47 47 SER N N 120.935 0.25 1 408 48 48 LEU H H 8.665 0.05 1 409 48 48 LEU HA H 5.707 0.05 1 410 48 48 LEU HB2 H 2.382 0.05 2 411 48 48 LEU HB3 H 1.256 0.05 2 412 48 48 LEU HD1 H 0.833 0.05 2 413 48 48 LEU HD2 H 0.664 0.05 2 414 48 48 LEU HG H 1.686 0.05 1 415 48 48 LEU C C 177.942 0.25 1 416 48 48 LEU CA C 53.244 0.25 1 417 48 48 LEU CB C 44.148 0.25 1 418 48 48 LEU CD1 C 23.860 0.25 2 419 48 48 LEU CD2 C 27.000 0.25 2 420 48 48 LEU CG C 27.063 0.25 1 421 48 48 LEU N N 124.499 0.25 1 422 49 49 TRP H H 9.205 0.05 1 423 49 49 TRP HA H 5.819 0.05 1 424 49 49 TRP HB2 H 3.260 0.05 2 425 49 49 TRP HE1 H 9.880 0.05 1 426 49 49 TRP C C 172.596 0.25 1 427 49 49 TRP CA C 57.390 0.25 1 428 49 49 TRP CB C 32.341 0.25 1 429 49 49 TRP N N 122.571 0.25 1 430 49 49 TRP NE1 N 129.640 0.25 1 431 50 50 ILE H H 8.559 0.05 1 432 50 50 ILE HA H 4.570 0.05 1 433 50 50 ILE HB H 1.623 0.05 1 434 50 50 ILE HD1 H 0.413 0.05 1 435 50 50 ILE HG12 H 1.319 0.05 2 436 50 50 ILE HG13 H 0.832 0.05 2 437 50 50 ILE HG2 H 0.792 0.05 1 438 50 50 ILE C C 174.443 0.25 1 439 50 50 ILE CA C 59.706 0.25 1 440 50 50 ILE CB C 42.605 0.25 1 441 50 50 ILE CD1 C 14.972 0.25 1 442 50 50 ILE CG1 C 26.533 0.25 1 443 50 50 ILE CG2 C 18.750 0.25 1 444 50 50 ILE N N 113.357 0.25 1 445 51 51 ASP H H 8.497 0.05 1 446 51 51 ASP HA H 5.226 0.05 1 447 51 51 ASP HB2 H 3.175 0.05 2 448 51 51 ASP HB3 H 2.455 0.05 2 449 51 51 ASP C C 177.162 0.25 1 450 51 51 ASP CA C 52.584 0.25 1 451 51 51 ASP CB C 43.343 0.25 1 452 51 51 ASP N N 122.696 0.25 1 453 52 52 ALA H H 9.021 0.05 1 454 52 52 ALA HA H 4.410 0.05 1 455 52 52 ALA HB H 1.350 0.05 1 456 52 52 ALA C C 174.841 0.25 1 457 52 52 ALA CA C 51.807 0.25 1 458 52 52 ALA CB C 18.117 0.25 1 459 52 52 ALA N N 131.046 0.25 1 460 53 53 THR H H 8.250 0.05 1 461 53 53 THR HA H 3.880 0.05 1 462 53 53 THR HB H 3.900 0.05 1 463 53 53 THR HG2 H 1.150 0.05 1 464 53 53 THR C C 177.316 0.25 1 465 53 53 THR CA C 66.288 0.25 1 466 53 53 THR CB C 68.896 0.25 1 467 53 53 THR CG2 C 21.040 0.25 1 468 53 53 THR N N 116.426 0.25 1 469 54 54 GLY H H 9.304 0.05 1 470 54 54 GLY HA2 H 3.950 0.05 2 471 54 54 GLY HA3 H 3.770 0.05 2 472 54 54 GLY C C 174.142 0.25 1 473 54 54 GLY CA C 45.832 0.25 1 474 54 54 GLY N N 115.462 0.25 1 475 55 55 LYS H H 7.588 0.05 1 476 55 55 LYS HA H 4.067 0.05 1 477 55 55 LYS HB2 H 1.756 0.05 2 478 55 55 LYS HB3 H 0.933 0.05 2 479 55 55 LYS HD2 H 1.253 0.05 2 480 55 55 LYS HD3 H 0.628 0.05 2 481 55 55 LYS HE2 H 2.806 0.05 2 482 55 55 LYS HE3 H 2.851 0.05 2 483 55 55 LYS HG2 H 1.251 0.05 2 484 55 55 LYS HG3 H 0.993 0.05 2 485 55 55 LYS C C 174.805 0.25 1 486 55 55 LYS CA C 54.856 0.25 1 487 55 55 LYS CB C 32.971 0.25 1 488 55 55 LYS CD C 27.511 0.25 1 489 55 55 LYS CE C 42.240 0.25 1 490 55 55 LYS CG C 23.770 0.25 1 491 55 55 LYS N N 120.231 0.25 1 492 56 56 ALA H H 7.619 0.05 1 493 56 56 ALA HA H 4.620 0.05 1 494 56 56 ALA HB H 1.530 0.05 1 495 56 56 ALA C C 177.034 0.25 1 496 56 56 ALA CA C 49.962 0.25 1 497 56 56 ALA CB C 21.814 0.25 1 498 56 56 ALA N N 121.951 0.25 1 499 57 57 VAL H H 7.896 0.05 1 500 57 57 VAL HA H 3.520 0.05 1 501 57 57 VAL HB H 2.017 0.05 1 502 57 57 VAL HG1 H 1.010 0.05 2 503 57 57 VAL HG2 H 1.010 0.05 2 504 57 57 VAL C C 175.691 0.25 1 505 57 57 VAL CA C 64.652 0.25 1 506 57 57 VAL CB C 32.644 0.25 1 507 57 57 VAL CG1 C 22.120 0.25 2 508 57 57 VAL CG2 C 22.120 0.25 2 509 57 57 VAL N N 116.475 0.25 1 510 58 58 GLY H H 8.429 0.05 1 511 58 58 GLY HA2 H 4.442 0.05 2 512 58 58 GLY HA3 H 3.739 0.05 2 513 58 58 GLY C C 170.877 0.25 1 514 58 58 GLY CA C 43.207 0.25 1 515 58 58 GLY N N 113.209 0.25 1 516 59 59 GLU H H 8.017 0.05 1 517 59 59 GLU HA H 4.690 0.05 1 518 59 59 GLU HB2 H 1.883 0.05 2 519 59 59 GLU HG2 H 1.695 0.05 2 520 59 59 GLU C C 175.309 0.25 1 521 59 59 GLU CA C 55.370 0.25 1 522 59 59 GLU CB C 32.114 0.25 1 523 59 59 GLU CG C 31.988 0.25 1 524 59 59 GLU N N 119.976 0.25 1 525 60 60 HIS H H 9.001 0.05 1 526 60 60 HIS HA H 4.637 0.05 1 527 60 60 HIS HB2 H 2.460 0.05 2 528 60 60 HIS HB3 H 1.773 0.05 2 529 60 60 HIS C C 173.585 0.25 1 530 60 60 HIS CA C 55.364 0.25 1 531 60 60 HIS CB C 33.699 0.25 1 532 60 60 HIS N N 125.266 0.25 1 533 61 61 THR H H 8.712 0.05 1 534 61 61 THR HA H 5.333 0.05 1 535 61 61 THR HB H 3.873 0.05 1 536 61 61 THR HG2 H 1.092 0.05 1 537 61 61 THR C C 175.155 0.25 1 538 61 61 THR CA C 62.600 0.25 1 539 61 61 THR CB C 69.914 0.25 1 540 61 61 THR N N 120.973 0.25 1 541 62 62 VAL H H 9.313 0.05 1 542 62 62 VAL HA H 4.910 0.05 1 543 62 62 VAL HB H 2.500 0.05 1 544 62 62 VAL HG1 H 1.000 0.05 2 545 62 62 VAL HG2 H 1.020 0.05 2 546 62 62 VAL C C 173.545 0.25 1 547 62 62 VAL CA C 58.734 0.25 1 548 62 62 VAL CB C 36.638 0.25 1 549 62 62 VAL CG1 C 19.520 0.25 2 550 62 62 VAL CG2 C 21.240 0.25 2 551 62 62 VAL N N 120.591 0.25 1 552 63 63 LYS H H 7.815 0.05 1 553 63 63 LYS HA H 4.552 0.05 1 554 63 63 LYS HB2 H 1.579 0.05 2 555 63 63 LYS HD2 H 1.585 0.05 2 556 63 63 LYS HE2 H 2.887 0.05 2 557 63 63 LYS HG2 H 1.369 0.05 2 558 63 63 LYS C C 175.805 0.25 1 559 63 63 LYS CA C 54.680 0.25 1 560 63 63 LYS CB C 32.896 0.25 1 561 63 63 LYS CD C 28.691 0.25 1 562 63 63 LYS CE C 42.142 0.25 1 563 63 63 LYS CG C 24.520 0.25 1 564 63 63 LYS N N 118.768 0.25 1 565 64 64 ILE H H 8.349 0.05 1 566 64 64 ILE HA H 3.870 0.05 1 567 64 64 ILE HB H 1.610 0.05 1 568 64 64 ILE HD1 H 0.846 0.05 1 569 64 64 ILE HG12 H 1.770 0.05 2 570 64 64 ILE HG13 H 0.700 0.05 2 571 64 64 ILE HG2 H 0.981 0.05 1 572 64 64 ILE C C 175.894 0.25 1 573 64 64 ILE CA C 61.324 0.25 1 574 64 64 ILE CB C 39.638 0.25 1 575 64 64 ILE CD1 C 14.900 0.25 1 576 64 64 ILE CG1 C 28.140 0.25 1 577 64 64 ILE CG2 C 20.020 0.25 1 578 64 64 ILE N N 121.703 0.25 1 579 65 65 TYR H H 8.491 0.05 1 580 65 65 TYR CA C 57.180 0.25 1 581 65 65 TYR CB C 37.490 0.25 1 582 65 65 TYR N N 125.077 0.25 1 583 66 66 TRP HE1 H 10.270 0.05 1 584 66 66 TRP C C 175.586 0.25 1 585 66 66 TRP CB C 33.607 0.25 1 586 66 66 TRP NE1 N 129.680 0.25 1 587 67 67 GLN H H 9.048 0.05 1 588 67 67 GLN HA H 4.751 0.05 1 589 67 67 GLN HB2 H 2.480 0.05 2 590 67 67 GLN HB3 H 2.416 0.05 2 591 67 67 GLN C C 174.057 0.25 1 592 67 67 GLN CA C 56.338 0.25 1 593 67 67 GLN CB C 32.401 0.25 1 594 67 67 GLN N N 119.746 0.25 1 595 68 68 LEU H H 8.898 0.05 1 596 68 68 LEU HA H 5.160 0.05 1 597 68 68 LEU HB2 H 1.850 0.05 2 598 68 68 LEU HB3 H 1.500 0.05 2 599 68 68 LEU HD1 H 0.835 0.05 2 600 68 68 LEU HD2 H 0.610 0.05 2 601 68 68 LEU HG H 1.800 0.05 1 602 68 68 LEU CA C 51.902 0.25 1 603 68 68 LEU CB C 45.191 0.25 1 604 68 68 LEU CD1 C 25.220 0.25 2 605 68 68 LEU CD2 C 26.060 0.25 2 606 68 68 LEU CG C 27.190 0.25 1 607 68 68 LEU N N 126.170 0.25 1 608 69 69 PRO HA H 4.511 0.05 1 609 69 69 PRO HB2 H 2.469 0.05 2 610 69 69 PRO HB3 H 1.769 0.05 2 611 69 69 PRO HD2 H 4.027 0.05 2 612 69 69 PRO HD3 H 3.191 0.05 2 613 69 69 PRO HG2 H 2.068 0.05 2 614 69 69 PRO HG3 H 1.904 0.05 2 615 69 69 PRO C C 175.054 0.25 1 616 69 69 PRO CA C 62.538 0.25 1 617 69 69 PRO CB C 32.297 0.25 1 618 69 69 PRO CD C 50.232 0.25 1 619 69 69 PRO CG C 28.027 0.25 1 620 70 70 ALA H H 8.307 0.05 1 621 70 70 ALA HA H 4.180 0.05 1 622 70 70 ALA HB H 1.410 0.05 1 623 70 70 ALA C C 178.404 0.25 1 624 70 70 ALA CA C 53.532 0.25 1 625 70 70 ALA CB C 18.613 0.25 1 626 70 70 ALA N N 123.217 0.25 1 627 71 71 GLY H H 8.667 0.05 1 628 71 71 GLY HA2 H 4.230 0.05 2 629 71 71 GLY HA3 H 3.650 0.05 2 630 71 71 GLY C C 173.707 0.25 1 631 71 71 GLY CA C 45.049 0.25 1 632 71 71 GLY N N 108.062 0.25 1 633 72 72 ILE H H 7.448 0.05 1 634 72 72 ILE HA H 4.569 0.05 1 635 72 72 ILE HB H 1.860 0.05 1 636 72 72 ILE HD1 H 0.623 0.05 1 637 72 72 ILE HG12 H 1.407 0.05 2 638 72 72 ILE HG2 H 0.744 0.05 1 639 72 72 ILE C C 174.450 0.25 1 640 72 72 ILE CA C 60.281 0.25 1 641 72 72 ILE CB C 37.826 0.25 1 642 72 72 ILE CD1 C 13.825 0.25 1 643 72 72 ILE CG1 C 27.278 0.25 1 644 72 72 ILE CG2 C 19.724 0.25 1 645 72 72 ILE N N 118.695 0.25 1 646 73 73 GLU H H 8.767 0.05 1 647 73 73 GLU HB2 H 2.240 0.05 2 648 73 73 GLU HB3 H 2.051 0.05 2 649 73 73 GLU C C 175.210 0.25 1 650 73 73 GLU CA C 54.306 0.25 1 651 73 73 GLU CB C 32.927 0.25 1 652 73 73 GLU N N 126.361 0.25 1 653 74 74 MET H H 8.618 0.05 1 654 74 74 MET HA H 4.307 0.05 1 655 74 74 MET HB2 H 1.501 0.05 2 656 74 74 MET HB3 H 1.328 0.05 2 657 74 74 MET HG2 H 1.501 0.05 2 658 74 74 MET C C 175.176 0.25 1 659 74 74 MET CA C 53.791 0.25 1 660 74 74 MET CB C 31.127 0.25 1 661 74 74 MET CG C 30.916 0.25 1 662 74 74 MET N N 124.594 0.25 1 663 75 75 VAL H H 8.679 0.05 1 664 75 75 VAL HA H 3.922 0.05 1 665 75 75 VAL HB H 1.480 0.05 1 666 75 75 VAL HG1 H 0.690 0.05 2 667 75 75 VAL HG2 H 0.780 0.05 2 668 75 75 VAL C C 176.056 0.25 1 669 75 75 VAL CA C 64.246 0.25 1 670 75 75 VAL CB C 32.577 0.25 1 671 75 75 VAL CG1 C 21.790 0.25 2 672 75 75 VAL CG2 C 20.600 0.25 2 673 75 75 VAL N N 128.728 0.25 1 674 76 76 SER H H 7.610 0.05 1 675 76 76 SER HA H 4.641 0.05 1 676 76 76 SER HB2 H 3.535 0.05 2 677 76 76 SER C C 171.007 0.25 1 678 76 76 SER CA C 57.618 0.25 1 679 76 76 SER CB C 65.001 0.25 1 680 76 76 SER N N 112.117 0.25 1 681 77 77 ILE H H 8.019 0.05 1 682 77 77 ILE HA H 4.790 0.05 1 683 77 77 ILE HB H 2.080 0.05 1 684 77 77 ILE HD1 H 0.777 0.05 1 685 77 77 ILE HG12 H 1.510 0.05 2 686 77 77 ILE HG13 H 1.410 0.05 2 687 77 77 ILE HG2 H 0.777 0.05 1 688 77 77 ILE CA C 57.476 0.25 1 689 77 77 ILE CB C 41.550 0.25 1 690 77 77 ILE CD1 C 14.760 0.25 1 691 77 77 ILE CG1 C 27.740 0.25 1 692 77 77 ILE N N 124.876 0.25 1 693 78 78 PRO HA H 4.662 0.05 1 694 78 78 PRO HB2 H 2.170 0.05 2 695 78 78 PRO HB3 H 2.270 0.05 2 696 78 78 PRO HD2 H 3.950 0.05 2 697 78 78 PRO HD3 H 3.560 0.05 2 698 78 78 PRO HG2 H 2.090 0.05 2 699 78 78 PRO HG3 H 1.870 0.05 2 700 78 78 PRO C C 176.687 0.25 1 701 78 78 PRO CA C 62.854 0.25 1 702 78 78 PRO CB C 36.960 0.25 1 703 78 78 PRO CD C 51.630 0.25 1 704 78 78 PRO CG C 26.750 0.25 1 705 79 79 ASP H H 7.912 0.05 1 706 79 79 ASP HA H 4.980 0.05 1 707 79 79 ASP HB2 H 2.590 0.05 2 708 79 79 ASP HB3 H 2.390 0.05 2 709 79 79 ASP C C 175.812 0.25 1 710 79 79 ASP CA C 54.046 0.25 1 711 79 79 ASP CB C 41.269 0.25 1 712 79 79 ASP N N 118.235 0.25 1 713 80 80 VAL H H 8.641 0.05 1 714 80 80 VAL HA H 4.623 0.05 1 715 80 80 VAL HB H 1.820 0.05 1 716 80 80 VAL HG1 H 0.931 0.05 2 717 80 80 VAL HG2 H 0.871 0.05 2 718 80 80 VAL C C 172.960 0.25 1 719 80 80 VAL CA C 60.561 0.25 1 720 80 80 VAL CB C 36.112 0.25 1 721 80 80 VAL CG1 C 22.350 0.25 2 722 80 80 VAL CG2 C 21.817 0.25 2 723 80 80 VAL N N 116.881 0.25 1 724 81 81 THR H H 8.304 0.05 1 725 81 81 THR HA H 5.822 0.05 1 726 81 81 THR HB H 3.763 0.05 1 727 81 81 THR HG2 H 1.049 0.05 1 728 81 81 THR C C 173.431 0.25 1 729 81 81 THR CA C 61.014 0.25 1 730 81 81 THR CB C 70.663 0.25 1 731 81 81 THR CG2 C 20.972 0.25 1 732 81 81 THR N N 123.670 0.25 1 733 82 82 TYR H H 9.293 0.05 1 734 82 82 TYR HA H 5.040 0.05 1 735 82 82 TYR HB2 H 3.060 0.05 2 736 82 82 TYR HB3 H 2.750 0.05 2 737 82 82 TYR C C 172.210 0.25 1 738 82 82 TYR CA C 55.640 0.25 1 739 82 82 TYR CB C 41.461 0.25 1 740 82 82 TYR N N 124.984 0.25 1 741 83 83 THR H H 8.774 0.05 1 742 83 83 THR HA H 5.150 0.05 1 743 83 83 THR HB H 3.879 0.05 1 744 83 83 THR C C 173.942 0.25 1 745 83 83 THR CA C 61.324 0.25 1 746 83 83 THR CB C 71.117 0.25 1 747 83 83 THR N N 115.669 0.25 1 748 84 84 LEU H H 8.859 0.05 1 749 84 84 LEU HA H 5.400 0.05 1 750 84 84 LEU HB2 H 2.182 0.05 2 751 84 84 LEU HB3 H 1.335 0.05 2 752 84 84 LEU HD1 H 0.896 0.05 2 753 84 84 LEU HD2 H 0.893 0.05 2 754 84 84 LEU HG H 1.891 0.05 1 755 84 84 LEU C C 176.575 0.25 1 756 84 84 LEU CA C 52.755 0.25 1 757 84 84 LEU CB C 44.443 0.25 1 758 84 84 LEU CD1 C 26.100 0.25 2 759 84 84 LEU CD2 C 24.080 0.25 2 760 84 84 LEU CG C 27.400 0.25 1 761 84 84 LEU N N 125.146 0.25 1 762 85 85 LYS H H 9.505 0.05 1 763 85 85 LYS HA H 4.793 0.05 1 764 85 85 LYS HB2 H 1.794 0.05 2 765 85 85 LYS HB3 H 1.655 0.05 2 766 85 85 LYS HD2 H 1.648 0.05 2 767 85 85 LYS HE2 H 2.924 0.05 2 768 85 85 LYS HG2 H 1.228 0.05 2 769 85 85 LYS C C 173.593 0.25 1 770 85 85 LYS CA C 54.002 0.25 1 771 85 85 LYS CB C 36.173 0.25 1 772 85 85 LYS CD C 29.900 0.25 1 773 85 85 LYS CE C 41.989 0.25 1 774 85 85 LYS CG C 23.620 0.25 1 775 85 85 LYS N N 122.212 0.25 1 776 86 86 ALA H H 8.714 0.05 1 777 86 86 ALA HA H 4.489 0.05 1 778 86 86 ALA HB H 1.379 0.05 1 779 86 86 ALA C C 178.091 0.25 1 780 86 86 ALA CA C 52.548 0.25 1 781 86 86 ALA CB C 18.787 0.25 1 782 86 86 ALA N N 123.336 0.25 1 783 87 87 LYS H H 8.242 0.05 1 784 87 87 LYS HA H 3.963 0.05 1 785 87 87 LYS HB2 H 1.670 0.05 2 786 87 87 LYS HB3 H 1.441 0.05 2 787 87 87 LYS HD2 H 1.674 0.05 2 788 87 87 LYS HE2 H 2.912 0.05 2 789 87 87 LYS HG2 H 1.306 0.05 2 790 87 87 LYS HG3 H 1.256 0.05 2 791 87 87 LYS C C 176.384 0.25 1 792 87 87 LYS CA C 57.672 0.25 1 793 87 87 LYS CB C 33.298 0.25 1 794 87 87 LYS CD C 29.481 0.25 1 795 87 87 LYS CG C 25.228 0.25 1 796 87 87 LYS N N 122.855 0.25 1 797 88 88 GLU H H 8.485 0.05 1 798 88 88 GLU HA H 4.305 0.05 1 799 88 88 GLU HB2 H 2.184 0.05 2 800 88 88 GLU C C 175.437 0.25 1 801 88 88 GLU CA C 55.863 0.25 1 802 88 88 GLU CB C 30.831 0.25 1 803 88 88 GLU N N 122.851 0.25 1 804 89 89 ASP H H 8.522 0.05 1 805 89 89 ASP HA H 4.840 0.05 1 806 89 89 ASP HB2 H 2.760 0.05 2 807 89 89 ASP HB3 H 2.550 0.05 2 808 89 89 ASP CA C 52.036 0.25 1 809 89 89 ASP CB C 41.551 0.25 1 810 89 89 ASP N N 123.882 0.25 1 811 90 90 PRO HA H 4.387 0.05 1 812 90 90 PRO HB2 H 2.280 0.05 2 813 90 90 PRO HB3 H 1.940 0.05 2 814 90 90 PRO HD2 H 3.850 0.05 2 815 90 90 PRO HG2 H 2.000 0.05 2 816 90 90 PRO C C 177.292 0.25 1 817 90 90 PRO CA C 63.694 0.25 1 818 90 90 PRO CB C 32.270 0.25 1 819 90 90 PRO CD C 50.900 0.25 1 820 90 90 PRO CG C 27.010 0.25 1 821 91 91 LEU H H 8.340 0.05 1 822 91 91 LEU HA H 4.230 0.05 1 823 91 91 LEU HB2 H 1.670 0.05 2 824 91 91 LEU HB3 H 1.460 0.05 2 825 91 91 LEU HD1 H 0.889 0.05 2 826 91 91 LEU HD2 H 0.815 0.05 2 827 91 91 LEU HG H 1.570 0.05 1 828 91 91 LEU C C 177.668 0.25 1 829 91 91 LEU CA C 55.381 0.25 1 830 91 91 LEU CB C 41.733 0.25 1 831 91 91 LEU CD1 C 25.050 0.25 2 832 91 91 LEU CD2 C 23.130 0.25 2 833 91 91 LEU CG C 27.090 0.25 1 834 91 91 LEU N N 120.251 0.25 1 835 92 92 GLU H H 7.977 0.05 1 836 92 92 GLU C C 176.310 0.25 1 837 92 92 GLU CA C 56.745 0.25 1 838 92 92 GLU CB C 30.187 0.25 1 839 92 92 GLU N N 120.217 0.25 1 840 93 93 HIS H H 8.242 0.05 1 841 93 93 HIS HB2 H 3.134 0.05 2 842 93 93 HIS C C 173.935 0.25 1 843 93 93 HIS CA C 55.918 0.25 1 844 93 93 HIS CB C 29.960 0.25 1 845 93 93 HIS N N 119.107 0.25 1 846 94 94 HIS H H 8.164 0.05 1 847 94 94 HIS CA C 57.235 0.25 1 848 94 94 HIS CB C 30.225 0.25 1 849 94 94 HIS N N 125.349 0.25 1 stop_ save_