data_11024 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THE S. AUREUS VRAR DNA BINDING DOMAIN ; _BMRB_accession_number 11024 _BMRB_flat_file_name bmr11024.str _Entry_type original _Submission_date 2008-01-08 _Accession_date 2008-01-08 _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 Donaldson Logan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 326 "13C chemical shifts" 256 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2008-03-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; THE NMR STRUCTURE OF STAPHYLOCOCCUS AUREUS RESPONSE REGULATOR VRAR DNA BINDING DOMAIN REVEALS A DYNAMIC RELATIONSHIP BETWEEN IT AND ITS ASSOCIATED RECEIVER DOMAIN ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18293926 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donaldson Logan . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3379 _Page_last 3388 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'VRAR DNA binding domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VRAR DNA binding domain' $protein_sample stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding domain' 'response regulator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_protein_sample _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'VRAR DNA binding domain' _Molecular_mass 7724.955 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM KKRAELYEMLTEREMEILLL IAKGYSNQEIASASHITIKT VKTHVSNILSKLEVQDRTQA VIYAFQHNLIQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -18 GLY 2 -17 SER 3 -16 SER 4 -15 HIS 5 -14 HIS 6 -13 HIS 7 -12 HIS 8 -11 HIS 9 -10 HIS 10 -9 SER 11 -8 SER 12 -7 GLY 13 -6 LEU 14 -5 VAL 15 -4 PRO 16 -3 ARG 17 -2 GLY 18 -1 SER 19 0 HIS 20 1 MET 21 2 LYS 22 3 LYS 23 4 ARG 24 5 ALA 25 6 GLU 26 7 LEU 27 8 TYR 28 9 GLU 29 10 MET 30 11 LEU 31 12 THR 32 13 GLU 33 14 ARG 34 15 GLU 35 16 MET 36 17 GLU 37 18 ILE 38 19 LEU 39 20 LEU 40 21 LEU 41 22 ILE 42 23 ALA 43 24 LYS 44 25 GLY 45 26 TYR 46 27 SER 47 28 ASN 48 29 GLN 49 30 GLU 50 31 ILE 51 32 ALA 52 33 SER 53 34 ALA 54 35 SER 55 36 HIS 56 37 ILE 57 38 THR 58 39 ILE 59 40 LYS 60 41 THR 61 42 VAL 62 43 LYS 63 44 THR 64 45 HIS 65 46 VAL 66 47 SER 67 48 ASN 68 49 ILE 69 50 LEU 70 51 SER 71 52 LYS 72 53 LEU 73 54 GLU 74 55 VAL 75 56 GLN 76 57 ASP 77 58 ARG 78 59 THR 79 60 GLN 80 61 ALA 81 62 VAL 82 63 ILE 83 64 TYR 84 65 ALA 85 66 PHE 86 67 GLN 87 68 HIS 88 69 ASN 89 70 LEU 90 71 ILE 91 72 GLN 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 BMRB 15378 VraR 102.20 93 97.85 97.85 3.39e-55 PDB 2RNJ "Nmr Structure Of The S. Aureus Vrar Dna Binding Domain" 100.00 91 100.00 100.00 3.40e-57 EMBL CPL80688 "Two component transcriptional regulator VraR%2C LuxR family [Staphylococcus haemolyticus]" 81.32 76 97.30 98.65 1.75e-42 EMBL CPZ28607 "two component system response regulator [Mycobacterium abscessus]" 79.12 72 98.61 100.00 8.48e-42 EMBL CRF96173 "response regulator [Streptococcus pneumoniae]" 81.32 76 97.30 98.65 1.75e-42 GB EUS58931 "response regulator protein vraR, partial [Staphylococcus aureus M0064]" 67.03 61 100.00 100.00 1.46e-33 GB EVM22144 "response regulator protein vraR [Staphylococcus aureus M0907]" 81.32 78 97.30 98.65 1.77e-42 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 _Details $protein_sample 'Staphylococcus aureus' 158878 Bacteria . Staphylococcus aureus Mu50 VraR 'gene SAV1884' 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 _Details $protein_sample 'recombinant technology' . Escherichia coli BL21 pET15 'cloned as NdeI/BamHI fragment' 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_sample 0.3 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 750 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'structure solution' 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_ save_PISTACHIO _Saveframe_category software _Name PISTACHIO _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Bahrami, Wang, Assadi and Markley' . . stop_ loop_ _Task 'chemical shift assignment' 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model NMRS _Field_strength 600 _Details 'equipped with salt tolerant cold probe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 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' 0.5 . M pH 7.8 . pH pressure 1 . atm temperature 308 . 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' 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 'VRAR DNA binding domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 25 GLU C C 177.124 0.3 1 2 7 26 LEU H H 8.504 0.03 1 3 7 26 LEU HA H 3.943 0.03 1 4 7 26 LEU HB2 H 1.683 0.03 2 5 7 26 LEU HB3 H 1.680 0.03 2 6 7 26 LEU HD1 H 0.946 0.03 2 7 7 26 LEU HD2 H 0.880 0.03 2 8 7 26 LEU C C 179.416 0.3 1 9 7 26 LEU CA C 57.839 0.3 1 10 7 26 LEU CB C 40.261 0.3 1 11 7 26 LEU CD1 C 25.869 0.3 1 12 7 26 LEU N N 121.117 0.1 1 13 8 27 TYR H H 7.270 0.03 1 14 8 27 TYR HA H 4.170 0.03 1 15 8 27 TYR HB2 H 3.210 0.03 2 16 8 27 TYR HB3 H 2.980 0.03 2 17 8 27 TYR HD1 H 7.150 0.03 3 18 8 27 TYR HE1 H 6.748 0.03 3 19 8 27 TYR C C 176.996 0.3 1 20 8 27 TYR CA C 59.011 0.3 1 21 8 27 TYR CB C 36.745 0.3 1 22 8 27 TYR CD1 C 117.635 0.3 4 23 8 27 TYR CE1 C 118.336 0.3 4 24 8 27 TYR N N 111.114 0.1 1 25 9 28 GLU H H 7.348 0.03 1 26 9 28 GLU HA H 4.090 0.03 1 27 9 28 GLU HB2 H 1.794 0.03 2 28 9 28 GLU HB3 H 2.014 0.03 2 29 9 28 GLU C C 176.977 0.3 1 30 9 28 GLU CA C 57.839 0.3 1 31 9 28 GLU CB C 29.714 0.3 1 32 9 28 GLU N N 121.740 0.1 1 33 10 29 MET H H 7.641 0.03 1 34 10 29 MET HA H 4.483 0.03 1 35 10 29 MET HB2 H 2.130 0.03 2 36 10 29 MET HB3 H 2.661 0.03 2 37 10 29 MET HG2 H 1.940 0.03 2 38 10 29 MET C C 177.702 0.3 1 39 10 29 MET CA C 55.495 0.3 1 40 10 29 MET CB C 33.230 0.3 1 41 10 29 MET N N 114.678 0.1 1 42 11 30 LEU H H 7.453 0.03 1 43 11 30 LEU HA H 4.560 0.03 1 44 11 30 LEU HB2 H 2.030 0.03 2 45 11 30 LEU HB3 H 1.734 0.03 2 46 11 30 LEU HD1 H 0.923 0.03 2 47 11 30 LEU HD2 H 0.830 0.03 2 48 11 30 LEU C C 178.091 0.3 1 49 11 30 LEU CA C 55.495 0.3 1 50 11 30 LEU CB C 41.433 0.3 1 51 11 30 LEU CD1 C 27.370 0.3 2 52 11 30 LEU CD2 C 23.855 0.3 2 53 11 30 LEU N N 120.203 0.1 1 54 12 31 THR H H 9.340 0.03 1 55 12 31 THR HA H 4.420 0.03 1 56 12 31 THR HG2 H 1.327 0.03 1 57 12 31 THR CA C 61.354 0.3 1 58 12 31 THR CB C 70.729 0.3 1 59 12 31 THR CG2 C 21.841 0.3 1 60 12 31 THR N N 115.087 0.1 1 61 14 33 ARG HA H 4.120 0.03 1 62 14 33 ARG HB2 H 1.253 0.03 2 63 14 33 ARG HB3 H 1.575 0.03 2 64 14 33 ARG HD2 H 3.190 0.03 2 65 14 33 ARG HD3 H 3.080 0.03 2 66 14 33 ARG HG3 H 1.912 0.03 2 67 14 33 ARG C C 178.328 0.3 1 68 14 33 ARG CA C 57.839 0.3 1 69 14 33 ARG CB C 29.714 0.3 1 70 14 33 ARG CD C 42.605 0.3 1 71 14 33 ARG CG C 26.198 0.3 1 72 15 34 GLU H H 7.618 0.03 1 73 15 34 GLU HA H 3.558 0.03 1 74 15 34 GLU HB2 H 1.890 0.03 2 75 15 34 GLU HB3 H 1.810 0.03 2 76 15 34 GLU HG3 H 2.360 0.03 2 77 15 34 GLU C C 178.285 0.3 1 78 15 34 GLU CA C 59.011 0.3 1 79 15 34 GLU CB C 30.886 0.3 1 80 15 34 GLU CG C 37.917 0.3 1 81 15 34 GLU N N 118.398 0.1 1 82 16 35 MET H H 8.659 0.03 1 83 16 35 MET HA H 4.270 0.03 1 84 16 35 MET HB2 H 2.700 0.03 2 85 16 35 MET HB3 H 2.490 0.03 2 86 16 35 MET HG2 H 1.370 0.03 2 87 16 35 MET C C 177.220 0.3 1 88 16 35 MET CA C 57.839 0.3 1 89 16 35 MET CB C 30.886 0.3 1 90 16 35 MET CG C 32.058 0.3 1 91 16 35 MET N N 118.487 0.1 1 92 17 36 GLU H H 7.784 0.03 1 93 17 36 GLU HA H 3.860 0.03 1 94 17 36 GLU HB2 H 2.100 0.03 2 95 17 36 GLU HB3 H 2.170 0.03 2 96 17 36 GLU C C 179.570 0.3 1 97 17 36 GLU CA C 59.011 0.3 1 98 17 36 GLU CB C 29.714 0.3 1 99 17 36 GLU CG C 36.745 0.3 1 100 17 36 GLU N N 118.501 0.1 1 101 18 37 ILE H H 7.857 0.03 1 102 18 37 ILE HA H 3.556 0.03 1 103 18 37 ILE HB H 1.892 0.03 1 104 18 37 ILE HD1 H 0.545 0.03 1 105 18 37 ILE HG12 H 1.048 0.03 1 106 18 37 ILE HG13 H 1.556 0.03 1 107 18 37 ILE HG2 H 0.818 0.03 1 108 18 37 ILE C C 177.320 0.3 1 109 18 37 ILE CA C 64.870 0.3 1 110 18 37 ILE CB C 36.745 0.3 1 111 18 37 ILE CD1 C 12.865 0.3 1 112 18 37 ILE CG1 C 29.570 0.3 1 113 18 37 ILE CG2 C 17.114 0.3 1 114 18 37 ILE N N 118.486 0.1 1 115 19 38 LEU H H 8.762 0.03 1 116 19 38 LEU HA H 3.970 0.03 1 117 19 38 LEU HB2 H 2.290 0.03 2 118 19 38 LEU HB3 H 1.380 0.03 2 119 19 38 LEU HD1 H 0.850 0.03 2 120 19 38 LEU HD2 H 0.870 0.03 2 121 19 38 LEU C C 177.760 0.3 1 122 19 38 LEU CA C 57.839 0.3 1 123 19 38 LEU CB C 41.433 0.3 1 124 19 38 LEU CD1 C 22.420 0.3 1 125 19 38 LEU CD2 C 26.652 0.3 1 126 19 38 LEU N N 122.751 0.1 1 127 20 39 LEU H H 8.042 0.03 1 128 20 39 LEU HA H 3.813 0.03 1 129 20 39 LEU HB2 H 1.838 0.03 2 130 20 39 LEU HB3 H 1.362 0.03 2 131 20 39 LEU HD1 H 0.688 0.03 2 132 20 39 LEU HD2 H 0.847 0.03 2 133 20 39 LEU C C 179.171 0.3 1 134 20 39 LEU CA C 57.839 0.3 1 135 20 39 LEU CB C 40.261 0.3 1 136 20 39 LEU CD1 C 22.859 0.3 1 137 20 39 LEU CD2 C 24.762 0.3 1 138 20 39 LEU N N 117.332 0.1 1 139 21 40 LEU H H 7.426 0.03 1 140 21 40 LEU HA H 3.879 0.03 1 141 21 40 LEU HB2 H 1.938 0.03 2 142 21 40 LEU HB3 H 0.960 0.03 2 143 21 40 LEU HD1 H 0.729 0.03 2 144 21 40 LEU HD2 H 0.348 0.03 2 145 21 40 LEU C C 180.255 0.3 1 146 21 40 LEU CA C 57.839 0.3 1 147 21 40 LEU CB C 41.433 0.3 1 148 21 40 LEU CD1 C 26.399 0.3 1 149 21 40 LEU CD2 C 21.279 0.3 1 150 21 40 LEU N N 117.613 0.1 1 151 22 41 ILE H H 8.801 0.03 1 152 22 41 ILE HA H 3.762 0.03 1 153 22 41 ILE HB H 2.184 0.03 1 154 22 41 ILE HD1 H 0.791 0.03 1 155 22 41 ILE HG2 H 0.851 0.03 1 156 22 41 ILE C C 180.956 0.3 1 157 22 41 ILE CA C 66.042 0.3 1 158 22 41 ILE CB C 37.917 0.3 1 159 22 41 ILE CD1 C 14.395 0.3 1 160 22 41 ILE CG1 C 28.510 0.3 1 161 22 41 ILE CG2 C 17.280 0.3 1 162 22 41 ILE N N 122.299 0.1 1 163 23 42 ALA H H 8.543 0.03 1 164 23 42 ALA HA H 4.265 0.03 1 165 23 42 ALA HB H 1.370 0.03 1 166 23 42 ALA C C 177.248 0.3 1 167 23 42 ALA CA C 54.323 0.3 1 168 23 42 ALA CB C 17.995 0.3 1 169 23 42 ALA N N 122.394 0.1 1 170 24 43 LYS H H 7.462 0.03 1 171 24 43 LYS HA H 4.378 0.03 1 172 24 43 LYS HB2 H 1.798 0.03 2 173 24 43 LYS HB3 H 1.798 0.03 2 174 24 43 LYS HD3 H 2.120 0.03 2 175 24 43 LYS HE3 H 2.958 0.03 2 176 24 43 LYS HG3 H 1.612 0.03 2 177 24 43 LYS C C 177.093 0.3 1 178 24 43 LYS CA C 56.667 0.3 1 179 24 43 LYS CB C 33.230 0.3 1 180 24 43 LYS CD C 29.714 0.3 1 181 24 43 LYS CE C 42.605 0.3 1 182 24 43 LYS CG C 26.198 0.3 1 183 24 43 LYS N N 115.975 0.1 1 184 25 44 GLY H H 8.196 0.03 1 185 25 44 GLY HA2 H 3.740 0.03 2 186 25 44 GLY HA3 H 4.330 0.03 2 187 25 44 GLY C C 174.928 0.3 1 188 25 44 GLY CA C 44.948 0.3 1 189 25 44 GLY N N 107.419 0.1 1 190 26 45 TYR H H 7.890 0.03 1 191 26 45 TYR HA H 3.770 0.03 1 192 26 45 TYR HB2 H 3.009 0.03 2 193 26 45 TYR HB3 H 2.730 0.03 2 194 26 45 TYR HD1 H 7.277 0.03 4 195 26 45 TYR HE1 H 6.914 0.03 4 196 26 45 TYR C C 176.968 0.3 1 197 26 45 TYR CA C 57.839 0.3 1 198 26 45 TYR CB C 37.917 0.3 1 199 26 45 TYR CD1 C 132.54 0.3 4 200 26 45 TYR CE1 C 119.197 0.3 4 201 26 45 TYR N N 120.752 0.1 1 202 27 46 SER H H 9.467 0.03 1 203 27 46 SER HA H 4.510 0.03 1 204 27 46 SER HB2 H 4.110 0.03 2 205 27 46 SER HB3 H 4.110 0.03 2 206 27 46 SER CA C 56.667 0.3 1 207 27 46 SER CB C 66.042 0.3 1 208 27 46 SER N N 120.054 0.1 1 209 28 47 ASN CA C 59.011 0.3 1 210 29 48 GLN HA H 4.010 0.03 1 211 29 48 GLN HB2 H 2.510 0.03 2 212 29 48 GLN HB3 H 2.510 0.03 2 213 29 48 GLN C C 178.325 0.3 1 214 29 48 GLN CA C 59.011 0.3 1 215 29 48 GLN CB C 28.542 0.3 1 216 29 48 GLN CG C 34.401 0.3 1 217 30 49 GLU H H 7.780 0.03 1 218 30 49 GLU HA H 4.050 0.03 1 219 30 49 GLU HB2 H 2.260 0.03 2 220 30 49 GLU HB3 H 2.260 0.03 2 221 30 49 GLU HG2 H 2.380 0.03 2 222 30 49 GLU HG3 H 2.100 0.03 2 223 30 49 GLU C C 180.109 0.3 1 224 30 49 GLU CA C 59.011 0.3 1 225 30 49 GLU CB C 29.714 0.3 1 226 30 49 GLU CG C 36.290 0.3 1 227 30 49 GLU N N 120.927 0.1 1 228 31 50 ILE H H 8.667 0.03 1 229 31 50 ILE HA H 3.540 0.03 1 230 31 50 ILE HB H 2.013 0.03 1 231 31 50 ILE HD1 H 0.719 0.03 1 232 31 50 ILE HG2 H 0.860 0.03 1 233 31 50 ILE C C 177.836 0.3 1 234 31 50 ILE CA C 66.042 0.3 1 235 31 50 ILE CB C 37.917 0.3 1 236 31 50 ILE CD1 C 13.934 0.3 1 237 31 50 ILE CG1 C 29.860 0.3 1 238 31 50 ILE CG2 C 18.521 0.3 1 239 31 50 ILE N N 121.392 0.1 1 240 32 51 ALA H H 8.412 0.03 1 241 32 51 ALA HA H 3.788 0.03 1 242 32 51 ALA HB H 1.536 0.03 1 243 32 51 ALA C C 179.667 0.3 1 244 32 51 ALA CA C 55.495 0.3 1 245 32 51 ALA CB C 17.995 0.3 1 246 32 51 ALA N N 124.465 0.1 1 247 33 52 SER H H 8.004 0.03 1 248 33 52 SER HA H 4.215 0.03 1 249 33 52 SER HB2 H 3.947 0.03 2 250 33 52 SER HB3 H 3.947 0.03 2 251 33 52 SER C C 176.791 0.3 1 252 33 52 SER CA C 61.354 0.3 1 253 33 52 SER CB C 63.698 0.3 1 254 33 52 SER N N 111.330 0.1 1 255 34 53 ALA H H 7.950 0.03 1 256 34 53 ALA HA H 3.810 0.03 1 257 34 53 ALA HB H 1.510 0.03 1 258 34 53 ALA C C 179.056 0.3 1 259 34 53 ALA CA C 54.323 0.3 1 260 34 53 ALA CB C 19.167 0.3 1 261 34 53 ALA N N 121.989 0.1 1 262 35 54 SER H H 7.933 0.03 1 263 35 54 SER HA H 4.470 0.03 1 264 35 54 SER HB2 H 3.710 0.03 2 265 35 54 SER HB3 H 3.710 0.03 2 266 35 54 SER CA C 60.183 0.3 1 267 35 54 SER N N 109.736 0.1 1 268 36 55 HIS HA H 4.290 0.03 1 269 36 55 HIS HB2 H 3.330 0.03 2 270 36 55 HIS HB3 H 3.330 0.03 2 271 36 55 HIS HE1 H 7.626 0.03 1 272 36 55 HIS C C 174.770 0.3 1 273 36 55 HIS CA C 57.839 0.3 1 274 36 55 HIS CB C 27.370 0.3 1 275 37 56 ILE H H 7.929 0.03 1 276 37 56 ILE HA H 4.950 0.03 1 277 37 56 ILE HB H 2.052 0.03 1 278 37 56 ILE HD1 H 0.792 0.03 1 279 37 56 ILE HG12 H 1.350 0.03 1 280 37 56 ILE HG13 H 1.350 0.03 1 281 37 56 ILE HG2 H 1.040 0.03 1 282 37 56 ILE C C 175.081 0.3 1 283 37 56 ILE CA C 59.011 0.3 1 284 37 56 ILE CB C 41.433 0.3 1 285 37 56 ILE CD1 C 13.894 0.3 1 286 37 56 ILE CG1 C 25.026 0.3 1 287 37 56 ILE CG2 C 18.341 0.3 1 288 37 56 ILE N N 112.778 0.1 1 289 38 57 THR H H 8.168 0.03 1 290 38 57 THR HA H 4.510 0.03 1 291 38 57 THR HB H 4.350 0.03 1 292 38 57 THR HG2 H 1.424 0.03 1 293 38 57 THR CA C 60.183 0.3 1 294 38 57 THR CB C 70.729 0.3 1 295 38 57 THR CG2 C 22.027 0.3 1 296 38 57 THR N N 109.572 0.1 1 297 39 58 ILE HA H 4.100 0.03 1 298 39 58 ILE HD1 H 0.926 0.03 1 299 39 58 ILE HG2 H 1.009 0.03 1 300 39 58 ILE C C 177.404 0.3 1 301 39 58 ILE CA C 63.698 0.3 1 302 39 58 ILE CD1 C 13.413 0.3 1 303 39 58 ILE CG2 C 17.904 0.3 1 304 40 59 LYS H H 8.016 0.03 1 305 40 59 LYS HA H 3.990 0.03 1 306 40 59 LYS HB2 H 1.760 0.03 2 307 40 59 LYS HB3 H 1.910 0.03 2 308 40 59 LYS HD2 H 0.980 0.03 2 309 40 59 LYS HD3 H 1.360 0.03 2 310 40 59 LYS HE2 H 3.020 0.03 2 311 40 59 LYS HE3 H 3.020 0.03 2 312 40 59 LYS HG2 H 1.440 0.03 2 313 40 59 LYS HG3 H 1.550 0.03 2 314 40 59 LYS C C 178.908 0.3 1 315 40 59 LYS CA C 60.183 0.3 1 316 40 59 LYS CB C 32.058 0.3 1 317 40 59 LYS N N 121.107 0.1 1 318 41 60 THR H H 7.745 0.03 1 319 41 60 THR HA H 4.400 0.03 1 320 41 60 THR HB H 3.913 0.03 1 321 41 60 THR HG2 H 1.235 0.03 1 322 41 60 THR C C 176.353 0.3 1 323 41 60 THR CA C 66.042 0.3 1 324 41 60 THR CB C 68.386 0.3 1 325 41 60 THR CG2 C 23.234 0.3 1 326 41 60 THR N N 118.126 0.1 1 327 42 61 VAL H H 8.321 0.03 1 328 42 61 VAL HA H 3.420 0.03 1 329 42 61 VAL HB H 2.410 0.03 1 330 42 61 VAL HG1 H 1.044 0.03 2 331 42 61 VAL HG2 H 0.953 0.03 2 332 42 61 VAL C C 177.203 0.3 1 333 42 61 VAL CA C 68.386 0.3 1 334 42 61 VAL CB C 32.058 0.3 1 335 42 61 VAL CG1 C 23.748 0.3 1 336 42 61 VAL CG2 C 21.579 0.3 1 337 42 61 VAL N N 122.346 0.1 1 338 43 62 LYS H H 8.524 0.03 1 339 43 62 LYS HA H 3.824 0.03 1 340 43 62 LYS HB2 H 1.960 0.03 2 341 43 62 LYS HB3 H 1.960 0.03 2 342 43 62 LYS HD3 H 0.990 0.03 2 343 43 62 LYS HE2 H 3.000 0.03 2 344 43 62 LYS HE3 H 3.000 0.03 2 345 43 62 LYS HG2 H 1.720 0.03 2 346 43 62 LYS HG3 H 1.430 0.03 2 347 43 62 LYS C C 179.648 0.3 1 348 43 62 LYS CA C 61.354 0.3 1 349 43 62 LYS CB C 32.058 0.3 1 350 43 62 LYS CD C 26.198 0.3 1 351 43 62 LYS N N 117.807 0.1 1 352 44 63 THR H H 7.916 0.03 1 353 44 63 THR HA H 4.216 0.03 1 354 44 63 THR HB H 3.954 0.03 1 355 44 63 THR HG2 H 1.137 0.03 1 356 44 63 THR C C 176.174 0.3 1 357 44 63 THR CA C 66.042 0.3 1 358 44 63 THR CB C 68.386 0.3 1 359 44 63 THR CG2 C 21.690 0.3 1 360 44 63 THR N N 118.107 0.1 1 361 45 64 HIS H H 8.143 0.03 1 362 45 64 HIS HA H 4.790 0.03 1 363 45 64 HIS HB2 H 2.790 0.03 2 364 45 64 HIS HB3 H 3.360 0.03 2 365 45 64 HIS C C 178.526 0.3 1 366 45 64 HIS CA C 60.183 0.3 1 367 45 64 HIS CB C 30.886 0.3 1 368 45 64 HIS N N 120.588 0.1 1 369 46 65 VAL H H 9.109 0.03 1 370 46 65 VAL HA H 3.462 0.03 1 371 46 65 VAL HB H 2.180 0.03 1 372 46 65 VAL HG1 H 1.049 0.03 2 373 46 65 VAL HG2 H 0.919 0.03 2 374 46 65 VAL C C 177.341 0.3 1 375 46 65 VAL CA C 68.386 0.3 1 376 46 65 VAL CB C 32.058 0.3 1 377 46 65 VAL CG1 C 23.124 0.3 1 378 46 65 VAL CG2 C 21.120 0.3 1 379 46 65 VAL N N 118.759 0.1 1 380 47 66 SER H H 8.112 0.03 1 381 47 66 SER HA H 4.128 0.03 1 382 47 66 SER HB2 H 4.050 0.03 2 383 47 66 SER HB3 H 4.050 0.03 2 384 47 66 SER C C 177.404 0.3 1 385 47 66 SER CA C 62.526 0.3 1 386 47 66 SER CB C 68.386 0.3 1 387 47 66 SER N N 113.910 0.1 1 388 48 67 ASN H H 8.067 0.03 1 389 48 67 ASN HA H 4.593 0.03 1 390 48 67 ASN HB2 H 3.235 0.03 2 391 48 67 ASN HB3 H 2.736 0.03 2 392 48 67 ASN C C 177.575 0.3 1 393 48 67 ASN CA C 55.495 0.3 1 394 48 67 ASN CB C 37.917 0.3 1 395 48 67 ASN N N 121.218 0.1 1 396 49 68 ILE H H 8.762 0.03 1 397 49 68 ILE HA H 3.350 0.03 1 398 49 68 ILE HB H 2.060 0.03 1 399 49 68 ILE HD1 H 0.898 0.03 1 400 49 68 ILE HG12 H 0.716 0.03 1 401 49 68 ILE HG13 H 0.716 0.03 1 402 49 68 ILE HG2 H 0.774 0.03 1 403 49 68 ILE C C 177.024 0.3 1 404 49 68 ILE CA C 66.042 0.3 1 405 49 68 ILE CB C 37.917 0.3 1 406 49 68 ILE CD1 C 15.283 0.3 1 407 49 68 ILE CG1 C 29.706 0.3 1 408 49 68 ILE CG2 C 18.029 0.3 1 409 49 68 ILE N N 122.751 0.1 1 410 50 69 LEU H H 8.379 0.03 1 411 50 69 LEU HA H 3.698 0.03 1 412 50 69 LEU HB2 H 1.540 0.03 2 413 50 69 LEU HB3 H 1.792 0.03 2 414 50 69 LEU HD1 H 0.712 0.03 2 415 50 69 LEU HD2 H 0.497 0.03 2 416 50 69 LEU C C 179.048 0.3 1 417 50 69 LEU CA C 57.839 0.3 1 418 50 69 LEU CB C 39.089 0.3 1 419 50 69 LEU CD1 C 24.777 0.3 1 420 50 69 LEU CD2 C 23.208 0.3 1 421 50 69 LEU N N 117.233 0.1 1 422 51 70 SER H H 7.667 0.03 1 423 51 70 SER HA H 4.270 0.03 1 424 51 70 SER HB2 H 4.037 0.03 2 425 51 70 SER HB3 H 4.037 0.03 2 426 51 70 SER C C 178.593 0.3 1 427 51 70 SER CA C 61.354 0.3 1 428 51 70 SER CB C 63.698 0.3 1 429 51 70 SER N N 110.520 0.1 1 430 52 71 LYS H H 8.375 0.03 1 431 52 71 LYS HA H 3.991 0.03 1 432 52 71 LYS HB2 H 1.800 0.03 2 433 52 71 LYS HB3 H 1.800 0.03 2 434 52 71 LYS HD2 H 1.340 0.03 2 435 52 71 LYS HD3 H 1.340 0.03 2 436 52 71 LYS HE2 H 2.970 0.03 2 437 52 71 LYS HE3 H 2.940 0.03 2 438 52 71 LYS HG2 H 1.610 0.03 2 439 52 71 LYS HG3 H 1.610 0.03 2 440 52 71 LYS C C 178.084 0.3 1 441 52 71 LYS CA C 60.183 0.3 1 442 52 71 LYS CB C 34.401 0.3 1 443 52 71 LYS N N 121.984 0.1 1 444 53 72 LEU H H 7.883 0.03 1 445 53 72 LEU HA H 3.920 0.03 1 446 53 72 LEU HB2 H 0.943 0.03 2 447 53 72 LEU HB3 H 1.470 0.03 2 448 53 72 LEU HD1 H 0.454 0.03 2 449 53 72 LEU HD2 H 0.151 0.03 2 450 53 72 LEU C C 173.569 0.3 1 451 53 72 LEU CA C 54.323 0.3 1 452 53 72 LEU CB C 41.433 0.3 1 453 53 72 LEU CD1 C 25.670 0.3 2 454 53 72 LEU CD2 C 21.307 0.3 2 455 53 72 LEU N N 113.269 0.1 1 456 54 73 GLU H H 7.579 0.03 1 457 54 73 GLU HA H 3.808 0.03 1 458 54 73 GLU HB2 H 2.136 0.03 2 459 54 73 GLU HB3 H 2.080 0.03 2 460 54 73 GLU HG2 H 2.220 0.03 2 461 54 73 GLU HG3 H 2.220 0.03 2 462 54 73 GLU C C 176.231 0.3 1 463 54 73 GLU CA C 56.667 0.3 1 464 54 73 GLU CB C 26.198 0.3 1 465 54 73 GLU CG C 36.745 0.3 1 466 54 73 GLU N N 113.727 0.1 1 467 55 74 VAL H H 7.916 0.03 1 468 55 74 VAL HA H 4.900 0.03 1 469 55 74 VAL HG1 H 0.741 0.03 2 470 55 74 VAL HG2 H 0.861 0.03 2 471 55 74 VAL CA C 59.011 0.3 1 472 55 74 VAL CB C 34.401 0.3 1 473 55 74 VAL CG1 C 19.188 0.3 1 474 55 74 VAL CG2 C 21.179 0.3 1 475 55 74 VAL N N 108.418 0.1 1 476 56 75 GLN H H 8.351 0.03 1 477 56 75 GLN HA H 4.290 0.03 1 478 56 75 GLN HB2 H 2.440 0.03 2 479 56 75 GLN HB3 H 2.440 0.03 2 480 56 75 GLN C C 176.084 0.3 1 481 56 75 GLN CA C 57.839 0.3 1 482 56 75 GLN CB C 30.886 0.3 1 483 56 75 GLN CG C 34.401 0.3 1 484 56 75 GLN N N 115.746 0.1 1 485 57 76 ASP H H 7.416 0.03 1 486 57 76 ASP HA H 4.270 0.03 1 487 57 76 ASP HB2 H 2.260 0.03 2 488 57 76 ASP HB3 H 2.840 0.03 2 489 57 76 ASP CA C 53.151 0.3 1 490 57 76 ASP CB C 43.776 0.3 1 491 57 76 ASP N N 113.557 0.1 1 492 58 77 ARG H H 8.303 0.03 1 493 58 77 ARG HA H 4.008 0.03 1 494 58 77 ARG HB3 H 1.774 0.03 2 495 58 77 ARG HD3 H 3.015 0.03 2 496 58 77 ARG HG3 H 1.774 0.03 2 497 58 77 ARG C C 177.511 0.3 1 498 58 77 ARG CA C 60.183 0.3 1 499 58 77 ARG CB C 32.058 0.3 1 500 58 77 ARG CG C 25.026 0.3 1 501 58 77 ARG N N 118.561 0.1 1 502 59 78 THR H H 8.071 0.03 1 503 59 78 THR HA H 4.350 0.03 1 504 59 78 THR HB H 3.947 0.03 1 505 59 78 THR HG2 H 1.277 0.03 1 506 59 78 THR C C 177.014 0.3 1 507 59 78 THR CA C 66.042 0.3 1 508 59 78 THR CB C 68.386 0.3 1 509 59 78 THR CG2 C 22.777 0.3 1 510 59 78 THR N N 114.814 0.1 1 511 60 79 GLN H H 8.567 0.03 1 512 60 79 GLN HA H 4.150 0.03 1 513 60 79 GLN HB2 H 2.646 0.03 2 514 60 79 GLN HB3 H 2.899 0.03 2 515 60 79 GLN HG2 H 2.250 0.03 2 516 60 79 GLN HG3 H 2.250 0.03 2 517 60 79 GLN C C 179.331 0.3 1 518 60 79 GLN CA C 59.011 0.3 1 519 60 79 GLN CB C 28.542 0.3 1 520 60 79 GLN CG C 34.401 0.3 1 521 60 79 GLN N N 120.121 0.1 1 522 61 80 ALA H H 7.854 0.03 1 523 61 80 ALA HA H 4.043 0.03 1 524 61 80 ALA HB H 1.362 0.03 1 525 61 80 ALA C C 177.899 0.3 1 526 61 80 ALA CA C 55.495 0.3 1 527 61 80 ALA CB C 16.823 0.3 1 528 61 80 ALA N N 122.897 0.1 1 529 62 81 VAL H H 7.784 0.03 1 530 62 81 VAL HA H 3.480 0.03 1 531 62 81 VAL HB H 2.510 0.03 1 532 62 81 VAL HG1 H 0.889 0.03 2 533 62 81 VAL HG2 H 1.130 0.03 2 534 62 81 VAL C C 177.578 0.3 1 535 62 81 VAL CA C 67.214 0.3 1 536 62 81 VAL CB C 32.058 0.3 1 537 62 81 VAL CG1 C 21.907 0.3 1 538 62 81 VAL CG2 C 24.354 0.3 1 539 62 81 VAL N N 118.501 0.1 1 540 63 82 ILE H H 7.984 0.03 1 541 63 82 ILE HA H 3.700 0.03 1 542 63 82 ILE HB H 1.890 0.03 1 543 63 82 ILE HD1 H 0.888 0.03 1 544 63 82 ILE HG13 H 1.294 0.03 1 545 63 82 ILE HG2 H 1.050 0.03 1 546 63 82 ILE C C 178.391 0.3 1 547 63 82 ILE CA C 66.042 0.3 1 548 63 82 ILE CB C 37.917 0.3 1 549 63 82 ILE CD1 C 13.934 0.3 1 550 63 82 ILE CG2 C 18.251 0.3 1 551 63 82 ILE N N 119.374 0.1 1 552 64 83 TYR H H 8.234 0.03 1 553 64 83 TYR HA H 4.240 0.03 1 554 64 83 TYR HB2 H 3.140 0.03 2 555 64 83 TYR HB3 H 3.520 0.03 2 556 64 83 TYR HD1 H 6.990 0.03 3 557 64 83 TYR HE1 H 6.714 0.03 3 558 64 83 TYR C C 177.586 0.3 1 559 64 83 TYR CA C 62.526 0.3 1 560 64 83 TYR CB C 37.917 0.3 1 561 64 83 TYR CD1 C 117.433 0.3 4 562 64 83 TYR CE1 C 118.554 0.3 4 563 64 83 TYR N N 120.331 0.1 1 564 65 84 ALA H H 8.369 0.03 1 565 65 84 ALA HA H 3.922 0.03 1 566 65 84 ALA HB H 1.368 0.03 1 567 65 84 ALA C C 179.472 0.3 1 568 65 84 ALA CA C 55.495 0.3 1 569 65 84 ALA CB C 17.995 0.3 1 570 65 84 ALA N N 121.313 0.1 1 571 66 85 PHE H H 8.255 0.03 1 572 66 85 PHE HA H 4.280 0.03 1 573 66 85 PHE HB2 H 2.870 0.03 2 574 66 85 PHE HB3 H 2.968 0.03 2 575 66 85 PHE HD1 H 7.340 0.03 3 576 66 85 PHE HE1 H 7.340 0.03 3 577 66 85 PHE C C 180.486 0.3 1 578 66 85 PHE CA C 61.354 0.3 1 579 66 85 PHE CB C 39.089 0.3 1 580 66 85 PHE N N 116.599 0.1 1 581 67 86 GLN H H 8.931 0.03 1 582 67 86 GLN HA H 4.030 0.03 1 583 67 86 GLN HB2 H 1.810 0.03 2 584 67 86 GLN HB3 H 2.140 0.03 2 585 67 86 GLN HG2 H 2.490 0.03 2 586 67 86 GLN HG3 H 2.240 0.03 2 587 67 86 GLN C C 177.538 0.3 1 588 67 86 GLN CA C 59.011 0.3 1 589 67 86 GLN CB C 28.542 0.3 1 590 67 86 GLN CG C 34.050 0.3 1 591 67 86 GLN N N 121.535 0.1 1 592 68 87 HIS H H 7.591 0.03 1 593 68 87 HIS HA H 4.420 0.03 1 594 68 87 HIS HB2 H 3.316 0.03 2 595 68 87 HIS HB3 H 2.266 0.03 2 596 68 87 HIS C C 173.505 0.3 1 597 68 87 HIS CA C 56.667 0.3 1 598 68 87 HIS CB C 29.714 0.3 1 599 68 87 HIS N N 114.412 0.1 1 600 69 88 ASN H H 7.847 0.03 1 601 69 88 ASN HA H 4.487 0.03 1 602 69 88 ASN HB2 H 2.720 0.03 2 603 69 88 ASN HB3 H 3.070 0.03 2 604 69 88 ASN C C 175.064 0.3 1 605 69 88 ASN CA C 54.323 0.3 1 606 69 88 ASN CB C 36.745 0.3 1 607 69 88 ASN N N 114.616 0.1 1 608 70 89 LEU H H 8.261 0.03 1 609 70 89 LEU HA H 4.080 0.03 1 610 70 89 LEU HB2 H 1.320 0.03 2 611 70 89 LEU HB3 H 1.460 0.03 2 612 70 89 LEU HD1 H 0.572 0.03 2 613 70 89 LEU HD2 H 0.118 0.03 2 614 70 89 LEU C C 176.209 0.3 1 615 70 89 LEU CA C 55.495 0.3 1 616 70 89 LEU CB C 41.433 0.3 1 617 70 89 LEU CD1 C 25.082 0.3 2 618 70 89 LEU CD2 C 20.643 0.3 2 619 70 89 LEU N N 114.462 0.1 1 620 71 90 ILE H H 7.155 0.03 1 621 71 90 ILE HA H 4.026 0.03 1 622 71 90 ILE HB H 1.550 0.03 1 623 71 90 ILE HD1 H 0.452 0.03 1 624 71 90 ILE HG12 H 0.930 0.03 1 625 71 90 ILE HG13 H 0.930 0.03 1 626 71 90 ILE HG2 H 0.321 0.03 1 627 71 90 ILE C C 173.450 0.3 1 628 71 90 ILE CA C 59.011 0.3 1 629 71 90 ILE CB C 39.089 0.3 1 630 71 90 ILE CD1 C 13.323 0.3 1 631 71 90 ILE CG1 C 27.370 0.3 1 632 71 90 ILE CG2 C 16.565 0.3 1 633 71 90 ILE N N 115.199 0.1 1 634 72 91 GLN H H 7.603 0.03 1 635 72 91 GLN HA H 4.260 0.03 1 636 72 91 GLN HB2 H 2.126 0.03 2 637 72 91 GLN HB3 H 1.991 0.03 2 638 72 91 GLN HG2 H 1.880 0.03 2 639 72 91 GLN HG3 H 2.210 0.03 2 640 72 91 GLN CA C 57.839 0.3 1 641 72 91 GLN CB C 30.886 0.3 1 642 72 91 GLN N N 128.776 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 22 23 '194,195' '199,200' '561,562' stop_ save_