data_16325 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the second domain of the listeria protein Lin2157, Northeast Structural Genomics Consortium target Lkr136b ; _BMRB_accession_number 16325 _BMRB_flat_file_name bmr16325.str _Entry_type original _Submission_date 2009-05-29 _Accession_date 2009-05-29 _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 Wang Xu . . 2 Hamilton Keith . . 3 Xiao Rong H. . 4 Lee Dan . . 5 Ciccosanti Colleen H. . 6 Nair R. . . 7 Rost B. . . 8 Acton T. B. . 9 Swapna G. . . 10 Everett John K. . 11 Montelione Gaetano T. . 12 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 416 "13C chemical shifts" 395 "15N chemical shifts" 92 "residual dipolar couplings" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-11 original author . stop_ _Original_release_date 2009-06-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Lkr136b' _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 Wang Xu . . 2 Montelione Gaetano . . 3 Prestegard James . . 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 . loop_ _Keyword 'PDZ domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name lkr136b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lkr136b $lkr136b stop_ _System_molecular_weight 11058.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'lkr136b protein' save_ ######################## # Monomeric polymers # ######################## save_lkr136b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lkr136b _Molecular_mass 11058 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MVKVTYDGVYVLSVKEDVPA AGILHAGDLITEIDGQSFKS SQEFIDYIHSKKVGDTVKIK YKHGNKNEEASIKLTAIDKK GTPGIGITLVDDLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 LYS 4 VAL 5 THR 6 TYR 7 ASP 8 GLY 9 VAL 10 TYR 11 VAL 12 LEU 13 SER 14 VAL 15 LYS 16 GLU 17 ASP 18 VAL 19 PRO 20 ALA 21 ALA 22 GLY 23 ILE 24 LEU 25 HIS 26 ALA 27 GLY 28 ASP 29 LEU 30 ILE 31 THR 32 GLU 33 ILE 34 ASP 35 GLY 36 GLN 37 SER 38 PHE 39 LYS 40 SER 41 SER 42 GLN 43 GLU 44 PHE 45 ILE 46 ASP 47 TYR 48 ILE 49 HIS 50 SER 51 LYS 52 LYS 53 VAL 54 GLY 55 ASP 56 THR 57 VAL 58 LYS 59 ILE 60 LYS 61 TYR 62 LYS 63 HIS 64 GLY 65 ASN 66 LYS 67 ASN 68 GLU 69 GLU 70 ALA 71 SER 72 ILE 73 LYS 74 LEU 75 THR 76 ALA 77 ILE 78 ASP 79 LYS 80 LYS 81 GLY 82 THR 83 PRO 84 GLY 85 ILE 86 GLY 87 ILE 88 THR 89 LEU 90 VAL 91 ASP 92 ASP 93 LEU 94 GLU 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS 100 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2KJK "Solution Structure Of The Second Domain Of The Listeria Protein Lin2157, Northeast Structural Genomics Consortium Target Lkr136" 100.00 100 100.00 100.00 1.12e-62 EMBL CAC97387 "lin2157 [Listeria innocua Clip11262]" 91.00 346 100.00 100.00 3.42e-53 GB EFR93256 "YlbL [Listeria innocua FSL J1-023]" 91.00 346 98.90 100.00 2.13e-52 GB EHN62540 "PDZ domain protein [Listeria innocua ATCC 33091]" 91.00 346 98.90 98.90 1.87e-52 GB KJR55152 "hypothetical protein VC41_04600 [Listeria innocua]" 91.00 346 100.00 100.00 3.42e-53 GB KJR55498 "hypothetical protein VC38_03505 [Listeria innocua]" 91.00 346 100.00 100.00 3.42e-53 REF WP_003767762 "hypothetical protein [Listeria innocua]" 91.00 346 98.90 100.00 2.13e-52 REF WP_003769606 "hypothetical protein [Listeria innocua]" 91.00 346 98.90 98.90 1.87e-52 REF WP_010991039 "hypothetical protein [Listeria innocua]" 91.00 346 100.00 100.00 3.42e-53 REF WP_033532865 "hypothetical protein [Listeria innocua]" 91.00 346 100.00 100.00 3.04e-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 _Gene_mnemonic $lkr136b 'Listeria innocua' 1642 Bacteria Firmicutes Listeria innocua lin2157 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 $lkr136b 'recombinant technology' . Escherichia coli BL21 pET121 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 $lkr136b 1.18 mM '[U-100% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lkr136b 1.18 mM '[U-100% 13C; U-100% 15N]' 'pentaethylene glycol monododecyl ether' 4 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_2D_HSQC/TROSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC/TROSY' _Sample_label $sample_1 save_ save_2D_HSQC/TROSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HSQC/TROSY' _Sample_label $sample_2 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 4.5 . 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 '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D 1H-13C NOESY' 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 lkr136b _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 MET HA H 3.810 0.02 1 2 1 1 MET HB2 H 2.170 0.02 2 3 1 1 MET CA C 61.200 0.40 1 4 1 1 MET CB C 32.900 0.40 1 5 2 2 VAL HA H 3.810 0.02 1 6 2 2 VAL HB H 2.170 0.02 1 7 2 2 VAL HG2 H 0.970 0.02 2 8 2 2 VAL C C 171.900 0.40 1 9 2 2 VAL CA C 61.200 0.40 1 10 2 2 VAL CB C 32.900 0.40 1 11 2 2 VAL CG2 C 20.300 0.40 2 12 3 3 LYS H H 8.620 0.02 1 13 3 3 LYS HA H 4.400 0.02 1 14 3 3 LYS HB2 H 1.700 0.02 2 15 3 3 LYS HE2 H 2.950 0.02 2 16 3 3 LYS HG2 H 1.350 0.02 2 17 3 3 LYS C C 175.800 0.40 1 18 3 3 LYS CA C 56.240 0.40 1 19 3 3 LYS CB C 33.190 0.40 1 20 3 3 LYS CD C 29.200 0.40 1 21 3 3 LYS CE C 42.300 0.40 1 22 3 3 LYS CG C 24.800 0.40 1 23 3 3 LYS N N 126.140 0.30 1 24 4 4 VAL H H 8.350 0.02 1 25 4 4 VAL HG2 H 0.770 0.02 2 26 4 4 VAL C C 175.600 0.40 1 27 4 4 VAL CA C 62.200 0.40 1 28 4 4 VAL CB C 33.060 0.40 1 29 4 4 VAL CG2 C 21.100 0.40 2 30 4 4 VAL N N 123.850 0.30 1 31 5 5 THR H H 8.100 0.02 1 32 5 5 THR HA H 4.060 0.02 1 33 5 5 THR HB H 4.330 0.02 1 34 5 5 THR HG2 H 1.100 0.02 1 35 5 5 THR C C 173.400 0.40 1 36 5 5 THR CA C 61.220 0.40 1 37 5 5 THR CB C 70.100 0.40 1 38 5 5 THR CG2 C 21.800 0.40 1 39 5 5 THR N N 118.630 0.30 1 40 6 6 TYR H H 8.300 0.02 1 41 6 6 TYR HB2 H 3.120 0.02 2 42 6 6 TYR HB3 H 2.800 0.02 2 43 6 6 TYR HD1 H 7.050 0.02 3 44 6 6 TYR HE1 H 6.720 0.02 3 45 6 6 TYR C C 175.400 0.40 1 46 6 6 TYR CA C 57.480 0.40 1 47 6 6 TYR CB C 39.400 0.40 1 48 6 6 TYR CD1 C 133.400 0.40 2 49 6 6 TYR CE1 C 118.200 0.40 2 50 6 6 TYR N N 123.230 0.30 1 51 7 7 ASP H H 8.560 0.02 1 52 7 7 ASP HA H 4.670 0.02 1 53 7 7 ASP HB2 H 2.670 0.02 2 54 7 7 ASP C C 175.100 0.40 1 55 7 7 ASP CA C 54.400 0.40 1 56 7 7 ASP CB C 41.250 0.40 1 57 7 7 ASP N N 122.230 0.30 1 58 8 8 GLY H H 7.610 0.02 1 59 8 8 GLY HA2 H 3.930 0.02 2 60 8 8 GLY HA3 H 4.140 0.02 2 61 8 8 GLY C C 171.900 0.40 1 62 8 8 GLY CA C 44.940 0.40 1 63 8 8 GLY N N 106.550 0.30 1 64 9 9 VAL H H 8.050 0.02 1 65 9 9 VAL HA H 4.520 0.02 1 66 9 9 VAL HB H 1.900 0.02 1 67 9 9 VAL HG1 H 0.570 0.02 2 68 9 9 VAL HG2 H 0.570 0.02 2 69 9 9 VAL C C 173.700 0.40 1 70 9 9 VAL CA C 59.940 0.40 1 71 9 9 VAL CB C 33.470 0.40 1 72 9 9 VAL CG1 C 20.500 0.40 2 73 9 9 VAL CG2 C 22.300 0.40 2 74 9 9 VAL N N 115.200 0.30 1 75 10 10 TYR H H 8.720 0.02 1 76 10 10 TYR HB2 H 2.610 0.02 2 77 10 10 TYR HD1 H 6.880 0.02 3 78 10 10 TYR HE1 H 6.720 0.02 3 79 10 10 TYR C C 175.700 0.40 1 80 10 10 TYR CA C 57.730 0.40 1 81 10 10 TYR CB C 41.210 0.40 1 82 10 10 TYR CD1 C 133.500 0.40 2 83 10 10 TYR CE1 C 118.450 0.40 2 84 10 10 TYR N N 122.700 0.30 1 85 11 11 VAL H H 8.810 0.02 1 86 11 11 VAL HA H 3.880 0.02 1 87 11 11 VAL HB H 2.250 0.02 1 88 11 11 VAL HG1 H 0.520 0.02 2 89 11 11 VAL HG2 H 0.770 0.02 2 90 11 11 VAL C C 175.700 0.40 1 91 11 11 VAL CA C 62.810 0.40 1 92 11 11 VAL CB C 31.920 0.40 1 93 11 11 VAL CG1 C 22.700 0.40 2 94 11 11 VAL CG2 C 22.700 0.40 2 95 11 11 VAL N N 121.170 0.30 1 96 12 12 LEU H H 9.390 0.02 1 97 12 12 LEU HA H 4.350 0.02 1 98 12 12 LEU HB2 H 1.220 0.02 2 99 12 12 LEU HB3 H 1.570 0.02 2 100 12 12 LEU HD1 H 0.870 0.02 2 101 12 12 LEU HD2 H 0.760 0.02 2 102 12 12 LEU CA C 56.560 0.40 1 103 12 12 LEU CB C 43.120 0.40 1 104 12 12 LEU CD1 C 23.500 0.40 2 105 12 12 LEU CD2 C 22.500 0.40 2 106 12 12 LEU CG C 25.600 0.40 1 107 12 12 LEU N N 133.040 0.30 1 108 13 13 SER H H 7.490 0.02 1 109 13 13 SER HA H 3.700 0.02 1 110 13 13 SER HB2 H 4.510 0.02 2 111 13 13 SER C C 171.100 0.40 1 112 13 13 SER CA C 56.890 0.40 1 113 13 13 SER CB C 65.220 0.40 1 114 13 13 SER N N 109.070 0.30 1 115 14 14 VAL H H 8.380 0.02 1 116 14 14 VAL HA H 4.360 0.02 1 117 14 14 VAL HB H 1.690 0.02 1 118 14 14 VAL HG1 H 0.500 0.02 2 119 14 14 VAL HG2 H 0.810 0.02 2 120 14 14 VAL C C 175.500 0.40 1 121 14 14 VAL CA C 61.270 0.40 1 122 14 14 VAL CB C 34.620 0.40 1 123 14 14 VAL CG1 C 20.850 0.40 2 124 14 14 VAL CG2 C 20.100 0.40 2 125 14 14 VAL N N 121.190 0.30 1 126 15 15 LYS H H 7.920 0.02 1 127 15 15 LYS HA H 4.180 0.02 1 128 15 15 LYS HB2 H 2.050 0.02 2 129 15 15 LYS HD2 H 1.610 0.02 2 130 15 15 LYS HE2 H 2.930 0.02 2 131 15 15 LYS HG2 H 1.610 0.02 2 132 15 15 LYS C C 175.600 0.40 1 133 15 15 LYS CA C 57.150 0.40 1 134 15 15 LYS CB C 33.730 0.40 1 135 15 15 LYS CD C 29.200 0.40 1 136 15 15 LYS CE C 42.300 0.40 1 137 15 15 LYS CG C 25.900 0.40 1 138 15 15 LYS N N 126.860 0.30 1 139 16 16 GLU H H 8.200 0.02 1 140 16 16 GLU HA H 4.240 0.02 1 141 16 16 GLU HB2 H 1.960 0.02 2 142 16 16 GLU HG2 H 2.360 0.02 2 143 16 16 GLU C C 177.000 0.40 1 144 16 16 GLU CA C 56.720 0.40 1 145 16 16 GLU CB C 30.090 0.40 1 146 16 16 GLU CG C 35.700 0.40 1 147 16 16 GLU N N 117.010 0.30 1 148 17 17 ASP H H 8.910 0.02 1 149 17 17 ASP HA H 4.420 0.02 1 150 17 17 ASP HB2 H 2.780 0.02 2 151 17 17 ASP C C 174.500 0.40 1 152 17 17 ASP CA C 54.540 0.40 1 153 17 17 ASP CB C 38.700 0.40 1 154 17 17 ASP N N 116.410 0.30 1 155 18 18 VAL H H 6.670 0.02 1 156 18 18 VAL HA H 4.840 0.02 1 157 18 18 VAL HB H 2.310 0.02 1 158 18 18 VAL HG2 H 0.870 0.02 2 159 18 18 VAL CA C 58.350 0.40 1 160 18 18 VAL CB C 32.330 0.40 1 161 18 18 VAL CG2 C 18.600 0.40 2 162 18 18 VAL N N 108.460 0.30 1 163 19 19 PRO HA H 4.260 0.02 1 164 19 19 PRO HB2 H 2.570 0.02 2 165 19 19 PRO HD2 H 3.820 0.02 2 166 19 19 PRO HD3 H 3.500 0.02 2 167 19 19 PRO HG2 H 2.100 0.02 2 168 19 19 PRO HG3 H 2.320 0.02 2 169 19 19 PRO C C 177.600 0.40 1 170 19 19 PRO CA C 65.900 0.40 1 171 19 19 PRO CB C 33.200 0.40 1 172 19 19 PRO CD C 50.690 0.40 1 173 19 19 PRO CG C 28.600 0.40 1 174 20 20 ALA H H 8.270 0.02 1 175 20 20 ALA HA H 3.930 0.02 1 176 20 20 ALA HB H 1.110 0.02 1 177 20 20 ALA C C 177.100 0.40 1 178 20 20 ALA CA C 53.150 0.40 1 179 20 20 ALA CB C 19.850 0.40 1 180 20 20 ALA N N 112.780 0.30 1 181 21 21 ALA H H 7.880 0.02 1 182 21 21 ALA HA H 4.040 0.02 1 183 21 21 ALA HB H 1.580 0.02 1 184 21 21 ALA C C 178.500 0.40 1 185 21 21 ALA CA C 54.210 0.40 1 186 21 21 ALA CB C 18.010 0.40 1 187 21 21 ALA N N 122.260 0.30 1 188 22 22 GLY H H 8.970 0.02 1 189 22 22 GLY HA2 H 4.120 0.02 2 190 22 22 GLY HA3 H 3.670 0.02 2 191 22 22 GLY C C 173.300 0.40 1 192 22 22 GLY CA C 45.210 0.40 1 193 22 22 GLY N N 110.560 0.30 1 194 23 23 ILE H H 7.700 0.02 1 195 23 23 ILE HA H 3.950 0.02 1 196 23 23 ILE HB H 1.440 0.02 1 197 23 23 ILE HD1 H 0.790 0.02 1 198 23 23 ILE HG12 H 0.970 0.02 2 199 23 23 ILE HG13 H 1.360 0.02 2 200 23 23 ILE HG2 H 0.690 0.02 1 201 23 23 ILE C C 175.300 0.40 1 202 23 23 ILE CA C 62.530 0.40 1 203 23 23 ILE CB C 40.040 0.40 1 204 23 23 ILE CD1 C 12.900 0.40 1 205 23 23 ILE CG1 C 27.100 0.40 1 206 23 23 ILE CG2 C 17.300 0.40 1 207 23 23 ILE N N 120.200 0.30 1 208 24 24 LEU H H 7.480 0.02 1 209 24 24 LEU HA H 4.250 0.02 1 210 24 24 LEU HB2 H 0.950 0.02 2 211 24 24 LEU HB3 H 1.230 0.02 2 212 24 24 LEU HD1 H -0.050 0.02 2 213 24 24 LEU HG H 0.470 0.02 1 214 24 24 LEU C C 174.000 0.40 1 215 24 24 LEU CA C 52.990 0.40 1 216 24 24 LEU CB C 44.740 0.40 1 217 24 24 LEU CD1 C 22.200 0.40 2 218 24 24 LEU CG C 26.300 0.40 1 219 24 24 LEU N N 116.660 0.30 1 220 25 25 HIS H H 8.280 0.02 1 221 25 25 HIS HA H 4.570 0.02 1 222 25 25 HIS HB2 H 2.790 0.02 2 223 25 25 HIS HB3 H 3.400 0.02 2 224 25 25 HIS HE1 H 8.260 0.02 1 225 25 25 HIS C C 173.400 0.40 1 226 25 25 HIS CA C 54.370 0.40 1 227 25 25 HIS CB C 32.150 0.40 1 228 25 25 HIS CE1 C 136.000 0.40 1 229 25 25 HIS N N 115.300 0.30 1 230 26 26 ALA H H 8.900 0.02 1 231 26 26 ALA HA H 3.730 0.02 1 232 26 26 ALA HB H 1.350 0.02 1 233 26 26 ALA C C 178.500 0.40 1 234 26 26 ALA CA C 53.740 0.40 1 235 26 26 ALA CB C 18.400 0.40 1 236 26 26 ALA N N 124.340 0.30 1 237 27 27 GLY H H 9.430 0.02 1 238 27 27 GLY HA2 H 4.500 0.02 2 239 27 27 GLY HA3 H 3.620 0.02 2 240 27 27 GLY C C 174.500 0.40 1 241 27 27 GLY CA C 44.900 0.40 1 242 27 27 GLY N N 113.020 0.30 1 243 28 28 ASP H H 8.150 0.02 1 244 28 28 ASP HA H 5.000 0.02 1 245 28 28 ASP HB2 H 2.730 0.02 2 246 28 28 ASP C C 173.800 0.40 1 247 28 28 ASP CA C 55.510 0.40 1 248 28 28 ASP CB C 41.190 0.40 1 249 28 28 ASP N N 121.760 0.30 1 250 29 29 LEU H H 8.000 0.02 1 251 29 29 LEU HA H 4.640 0.02 1 252 29 29 LEU HB2 H 1.260 0.02 2 253 29 29 LEU HB3 H 1.630 0.02 2 254 29 29 LEU HD1 H 0.070 0.02 2 255 29 29 LEU HG H 0.600 0.02 1 256 29 29 LEU C C 176.300 0.40 1 257 29 29 LEU CA C 53.120 0.40 1 258 29 29 LEU CB C 45.320 0.40 1 259 29 29 LEU CD1 C 22.400 0.40 2 260 29 29 LEU CG C 26.100 0.40 1 261 29 29 LEU N N 122.000 0.30 1 262 30 30 ILE H H 9.210 0.02 1 263 30 30 ILE HA H 4.360 0.02 1 264 30 30 ILE HB H 1.480 0.02 1 265 30 30 ILE HD1 H 0.410 0.02 1 266 30 30 ILE HG12 H 0.740 0.02 2 267 30 30 ILE HG2 H 0.740 0.02 1 268 30 30 ILE C C 175.800 0.40 1 269 30 30 ILE CA C 61.200 0.40 1 270 30 30 ILE CB C 38.080 0.40 1 271 30 30 ILE CD1 C 13.000 0.40 1 272 30 30 ILE CG1 C 27.400 0.40 1 273 30 30 ILE CG2 C 17.400 0.40 1 274 30 30 ILE N N 126.210 0.30 1 275 31 31 THR H H 8.790 0.02 1 276 31 31 THR HA H 4.230 0.02 1 277 31 31 THR HB H 4.590 0.02 1 278 31 31 THR HG2 H 1.070 0.02 1 279 31 31 THR C C 175.900 0.40 1 280 31 31 THR CA C 62.260 0.40 1 281 31 31 THR CB C 69.320 0.40 1 282 31 31 THR CG2 C 22.400 0.40 1 283 31 31 THR N N 117.100 0.30 1 284 32 32 GLU H H 7.790 0.02 1 285 32 32 GLU HA H 5.080 0.02 1 286 32 32 GLU HB2 H 1.770 0.02 2 287 32 32 GLU HB3 H 1.850 0.02 2 288 32 32 GLU HG2 H 2.040 0.02 2 289 32 32 GLU C C 174.700 0.40 1 290 32 32 GLU CA C 55.870 0.40 1 291 32 32 GLU CB C 35.300 0.40 1 292 32 32 GLU CG C 36.300 0.40 1 293 32 32 GLU N N 120.420 0.30 1 294 33 33 ILE H H 8.770 0.02 1 295 33 33 ILE HA H 5.220 0.02 1 296 33 33 ILE HB H 1.740 0.02 1 297 33 33 ILE HD1 H 0.870 0.02 1 298 33 33 ILE HG12 H 0.930 0.02 2 299 33 33 ILE HG2 H 0.930 0.02 1 300 33 33 ILE C C 174.200 0.40 1 301 33 33 ILE CA C 59.380 0.40 1 302 33 33 ILE CB C 41.120 0.40 1 303 33 33 ILE CD1 C 14.800 0.40 1 304 33 33 ILE CG1 C 28.700 0.40 1 305 33 33 ILE CG2 C 16.800 0.40 1 306 33 33 ILE N N 119.470 0.30 1 307 34 34 ASP H H 10.100 0.02 1 308 34 34 ASP HA H 4.430 0.02 1 309 34 34 ASP HB2 H 2.720 0.02 2 310 34 34 ASP HB3 H 3.090 0.02 2 311 34 34 ASP C C 176.200 0.40 1 312 34 34 ASP CA C 55.530 0.40 1 313 34 34 ASP CB C 39.000 0.40 1 314 34 34 ASP N N 128.840 0.30 1 315 35 35 GLY H H 8.860 0.02 1 316 35 35 GLY HA2 H 3.630 0.02 2 317 35 35 GLY HA3 H 3.970 0.02 2 318 35 35 GLY C C 173.900 0.40 1 319 35 35 GLY CA C 45.580 0.40 1 320 35 35 GLY N N 103.110 0.30 1 321 36 36 GLN H H 8.070 0.02 1 322 36 36 GLN HA H 4.240 0.02 1 323 36 36 GLN HB2 H 1.080 0.02 2 324 36 36 GLN HB3 H 1.480 0.02 2 325 36 36 GLN HG2 H 1.880 0.02 2 326 36 36 GLN C C 174.200 0.40 1 327 36 36 GLN CA C 54.250 0.40 1 328 36 36 GLN CB C 30.870 0.40 1 329 36 36 GLN CG C 33.400 0.40 1 330 36 36 GLN N N 119.670 0.30 1 331 37 37 SER H H 8.290 0.02 1 332 37 37 SER HA H 3.750 0.02 1 333 37 37 SER HB2 H 4.650 0.02 2 334 37 37 SER C C 173.500 0.40 1 335 37 37 SER CA C 56.280 0.40 1 336 37 37 SER CB C 63.630 0.40 1 337 37 37 SER N N 118.770 0.30 1 338 38 38 PHE H H 6.960 0.02 1 339 38 38 PHE HA H 3.090 0.02 1 340 38 38 PHE HB2 H 2.150 0.02 2 341 38 38 PHE HD1 H 6.670 0.02 3 342 38 38 PHE HE1 H 6.830 0.02 3 343 38 38 PHE C C 175.600 0.40 1 344 38 38 PHE CA C 56.590 0.40 1 345 38 38 PHE CB C 40.910 0.40 1 346 38 38 PHE CD1 C 131.400 0.40 2 347 38 38 PHE CE1 C 131.200 0.40 2 348 38 38 PHE N N 120.740 0.30 1 349 39 39 LYS H H 8.740 0.02 1 350 39 39 LYS HA H 4.160 0.02 1 351 39 39 LYS HB2 H 1.680 0.02 2 352 39 39 LYS HE2 H 2.980 0.02 2 353 39 39 LYS HG2 H 1.360 0.02 2 354 39 39 LYS C C 175.500 0.40 1 355 39 39 LYS CA C 56.500 0.40 1 356 39 39 LYS CB C 33.210 0.40 1 357 39 39 LYS CD C 28.800 0.40 1 358 39 39 LYS CE C 42.400 0.40 1 359 39 39 LYS CG C 24.800 0.40 1 360 39 39 LYS N N 118.100 0.30 1 361 40 40 SER H H 7.480 0.02 1 362 40 40 SER HA H 3.830 0.02 1 363 40 40 SER HB2 H 4.240 0.02 2 364 40 40 SER C C 174.800 0.40 1 365 40 40 SER CA C 56.380 0.40 1 366 40 40 SER CB C 66.790 0.40 1 367 40 40 SER N N 111.180 0.30 1 368 41 41 SER H H 10.310 0.02 1 369 41 41 SER HA H 3.780 0.02 1 370 41 41 SER HB2 H 4.000 0.02 2 371 41 41 SER C C 176.300 0.40 1 372 41 41 SER CA C 62.530 0.40 1 373 41 41 SER CB C 66.770 0.40 1 374 41 41 SER N N 121.470 0.30 1 375 42 42 GLN H H 8.510 0.02 1 376 42 42 GLN HA H 3.830 0.02 1 377 42 42 GLN HG2 H 2.360 0.02 2 378 42 42 GLN C C 177.300 0.40 1 379 42 42 GLN CA C 58.480 0.40 1 380 42 42 GLN CB C 28.450 0.40 1 381 42 42 GLN CG C 33.600 0.40 1 382 42 42 GLN N N 121.500 0.30 1 383 43 43 GLU H H 7.470 0.02 1 384 43 43 GLU HA H 3.840 0.02 1 385 43 43 GLU HG2 H 2.240 0.02 2 386 43 43 GLU C C 179.200 0.40 1 387 43 43 GLU CA C 59.110 0.40 1 388 43 43 GLU CB C 29.990 0.40 1 389 43 43 GLU CG C 37.000 0.40 1 390 43 43 GLU N N 116.740 0.30 1 391 44 44 PHE H H 7.320 0.02 1 392 44 44 PHE HA H 3.630 0.02 1 393 44 44 PHE HB2 H 2.920 0.02 2 394 44 44 PHE HD1 H 7.140 0.02 3 395 44 44 PHE HZ H 7.080 0.02 1 396 44 44 PHE C C 176.800 0.40 1 397 44 44 PHE CA C 62.270 0.40 1 398 44 44 PHE CB C 39.920 0.40 1 399 44 44 PHE CD1 C 132.300 0.40 2 400 44 44 PHE CZ C 129.400 0.40 1 401 44 44 PHE N N 118.660 0.30 1 402 45 45 ILE H H 8.120 0.02 1 403 45 45 ILE HA H 3.390 0.02 1 404 45 45 ILE HB H 1.740 0.02 1 405 45 45 ILE HD1 H 0.780 0.02 1 406 45 45 ILE HG12 H 1.210 0.02 2 407 45 45 ILE HG13 H 1.550 0.02 2 408 45 45 ILE HG2 H 0.580 0.02 1 409 45 45 ILE C C 177.600 0.40 1 410 45 45 ILE CA C 64.000 0.40 1 411 45 45 ILE CB C 37.440 0.40 1 412 45 45 ILE CD1 C 12.400 0.40 1 413 45 45 ILE CG1 C 28.700 0.40 1 414 45 45 ILE CG2 C 17.800 0.40 1 415 45 45 ILE N N 119.470 0.30 1 416 46 46 ASP H H 8.590 0.02 1 417 46 46 ASP HA H 4.180 0.02 1 418 46 46 ASP HB2 H 2.600 0.02 2 419 46 46 ASP C C 178.900 0.40 1 420 46 46 ASP CA C 57.000 0.40 1 421 46 46 ASP CB C 39.350 0.40 1 422 46 46 ASP N N 119.870 0.30 1 423 47 47 TYR H H 7.530 0.02 1 424 47 47 TYR HA H 4.090 0.02 1 425 47 47 TYR HB2 H 2.860 0.02 2 426 47 47 TYR HD1 H 7.000 0.02 3 427 47 47 TYR HE1 H 6.780 0.02 3 428 47 47 TYR C C 179.500 0.40 1 429 47 47 TYR CA C 61.960 0.40 1 430 47 47 TYR CB C 38.350 0.40 1 431 47 47 TYR CD1 C 133.300 0.40 2 432 47 47 TYR CE1 C 117.900 0.40 2 433 47 47 TYR N N 120.170 0.30 1 434 48 48 ILE H H 8.020 0.02 1 435 48 48 ILE HA H 3.200 0.02 1 436 48 48 ILE HB H 1.950 0.02 1 437 48 48 ILE HD1 H 0.670 0.02 1 438 48 48 ILE HG12 H 1.000 0.02 2 439 48 48 ILE HG13 H 1.680 0.02 2 440 48 48 ILE HG2 H 0.920 0.02 1 441 48 48 ILE C C 177.000 0.40 1 442 48 48 ILE CA C 65.450 0.40 1 443 48 48 ILE CB C 36.770 0.40 1 444 48 48 ILE CD1 C 11.900 0.40 1 445 48 48 ILE CG1 C 29.300 0.40 1 446 48 48 ILE CG2 C 18.600 0.40 1 447 48 48 ILE N N 122.120 0.30 1 448 49 49 HIS H H 8.250 0.02 1 449 49 49 HIS HA H 4.490 0.02 1 450 49 49 HIS HB2 H 3.310 0.02 2 451 49 49 HIS C C 174.300 0.40 1 452 49 49 HIS CA C 55.550 0.40 1 453 49 49 HIS CB C 28.650 0.40 1 454 49 49 HIS N N 112.280 0.30 1 455 50 50 SER H H 7.700 0.02 1 456 50 50 SER HA H 3.970 0.02 1 457 50 50 SER HB2 H 4.490 0.02 2 458 50 50 SER C C 174.300 0.40 1 459 50 50 SER CA C 59.300 0.40 1 460 50 50 SER CB C 63.840 0.40 1 461 50 50 SER N N 115.110 0.30 1 462 51 51 LYS H H 7.060 0.02 1 463 51 51 LYS HA H 4.320 0.02 1 464 51 51 LYS HB2 H 2.100 0.02 2 465 51 51 LYS HB3 H 1.770 0.02 2 466 51 51 LYS HD2 H 1.390 0.02 2 467 51 51 LYS HD3 H 1.270 0.02 2 468 51 51 LYS HE2 H 2.570 0.02 2 469 51 51 LYS HG2 H 1.250 0.02 2 470 51 51 LYS HG3 H 0.950 0.02 2 471 51 51 LYS C C 173.100 0.40 1 472 51 51 LYS CA C 53.730 0.40 1 473 51 51 LYS CB C 31.350 0.40 1 474 51 51 LYS CD C 26.900 0.40 1 475 51 51 LYS CE C 42.400 0.40 1 476 51 51 LYS CG C 23.900 0.40 1 477 51 51 LYS N N 123.340 0.30 1 478 52 52 LYS H H 8.250 0.02 1 479 52 52 LYS HA H 4.610 0.02 1 480 52 52 LYS HB2 H 1.680 0.02 2 481 52 52 LYS HB3 H 1.620 0.02 2 482 52 52 LYS HE2 H 3.000 0.02 2 483 52 52 LYS HG2 H 1.370 0.02 2 484 52 52 LYS C C 177.000 0.40 1 485 52 52 LYS CA C 54.060 0.40 1 486 52 52 LYS CB C 34.900 0.40 1 487 52 52 LYS CD C 28.800 0.40 1 488 52 52 LYS CE C 42.400 0.40 1 489 52 52 LYS CG C 24.500 0.40 1 490 52 52 LYS N N 115.990 0.30 1 491 53 53 VAL H H 8.520 0.02 1 492 53 53 VAL HA H 3.050 0.02 1 493 53 53 VAL HB H 1.860 0.02 1 494 53 53 VAL HG1 H 0.910 0.02 2 495 53 53 VAL HG2 H 0.830 0.02 2 496 53 53 VAL C C 177.200 0.40 1 497 53 53 VAL CA C 66.270 0.40 1 498 53 53 VAL CB C 31.290 0.40 1 499 53 53 VAL CG1 C 21.600 0.40 2 500 53 53 VAL CG2 C 22.700 0.40 2 501 53 53 VAL N N 120.780 0.30 1 502 54 54 GLY H H 8.310 0.02 1 503 54 54 GLY HA2 H 3.520 0.02 2 504 54 54 GLY HA3 H 4.520 0.02 2 505 54 54 GLY C C 174.500 0.40 1 506 54 54 GLY CA C 45.010 0.40 1 507 54 54 GLY N N 116.140 0.30 1 508 55 55 ASP H H 8.110 0.02 1 509 55 55 ASP HA H 4.710 0.02 1 510 55 55 ASP HB2 H 2.600 0.02 2 511 55 55 ASP HB3 H 3.000 0.02 2 512 55 55 ASP C C 175.000 0.40 1 513 55 55 ASP CA C 54.950 0.40 1 514 55 55 ASP CB C 41.300 0.40 1 515 55 55 ASP N N 121.670 0.30 1 516 56 56 THR H H 8.670 0.02 1 517 56 56 THR HA H 3.920 0.02 1 518 56 56 THR HB H 4.970 0.02 1 519 56 56 THR HG2 H 1.020 0.02 1 520 56 56 THR C C 175.200 0.40 1 521 56 56 THR CA C 62.350 0.40 1 522 56 56 THR CB C 70.380 0.40 1 523 56 56 THR CG2 C 22.100 0.40 1 524 56 56 THR N N 115.670 0.30 1 525 57 57 VAL H H 8.990 0.02 1 526 57 57 VAL HA H 5.190 0.02 1 527 57 57 VAL HB H 2.050 0.02 1 528 57 57 VAL HG1 H 0.890 0.02 2 529 57 57 VAL HG2 H 1.010 0.02 2 530 57 57 VAL C C 173.900 0.40 1 531 57 57 VAL CA C 58.570 0.40 1 532 57 57 VAL CB C 34.480 0.40 1 533 57 57 VAL CG1 C 18.600 0.40 2 534 57 57 VAL CG2 C 22.000 0.40 2 535 57 57 VAL N N 119.230 0.30 1 536 58 58 LYS H H 9.000 0.02 1 537 58 58 LYS HA H 5.170 0.02 1 538 58 58 LYS HB2 H 1.730 0.02 2 539 58 58 LYS HB3 H 1.870 0.02 2 540 58 58 LYS HE2 H 2.870 0.02 2 541 58 58 LYS HG2 H 1.350 0.02 2 542 58 58 LYS C C 176.400 0.40 1 543 58 58 LYS CA C 54.990 0.40 1 544 58 58 LYS CB C 33.510 0.40 1 545 58 58 LYS CD C 29.100 0.40 1 546 58 58 LYS CE C 42.200 0.40 1 547 58 58 LYS CG C 24.900 0.40 1 548 58 58 LYS N N 123.700 0.30 1 549 59 59 ILE H H 9.460 0.02 1 550 59 59 ILE HA H 5.100 0.02 1 551 59 59 ILE HB H 1.800 0.02 1 552 59 59 ILE HD1 H 0.710 0.02 1 553 59 59 ILE HG12 H 1.700 0.02 2 554 59 59 ILE HG13 H 1.070 0.02 2 555 59 59 ILE HG2 H 0.970 0.02 1 556 59 59 ILE C C 175.100 0.40 1 557 59 59 ILE CA C 59.940 0.40 1 558 59 59 ILE CB C 41.740 0.40 1 559 59 59 ILE CD1 C 14.300 0.40 1 560 59 59 ILE CG1 C 27.600 0.40 1 561 59 59 ILE CG2 C 18.100 0.40 1 562 59 59 ILE N N 125.190 0.30 1 563 60 60 LYS H H 8.780 0.02 1 564 60 60 LYS HA H 5.210 0.02 1 565 60 60 LYS HB2 H 1.900 0.02 2 566 60 60 LYS HE2 H 2.820 0.02 2 567 60 60 LYS HG2 H 1.440 0.02 2 568 60 60 LYS HG3 H 1.240 0.02 2 569 60 60 LYS C C 175.000 0.40 1 570 60 60 LYS CA C 55.910 0.40 1 571 60 60 LYS CB C 34.340 0.40 1 572 60 60 LYS CD C 29.400 0.40 1 573 60 60 LYS CE C 42.400 0.40 1 574 60 60 LYS CG C 25.700 0.40 1 575 60 60 LYS N N 126.140 0.30 1 576 61 61 TYR H H 8.660 0.02 1 577 61 61 TYR HA H 5.680 0.02 1 578 61 61 TYR HB2 H 2.770 0.02 2 579 61 61 TYR HD1 H 6.650 0.02 3 580 61 61 TYR HE1 H 6.430 0.02 3 581 61 61 TYR CA C 55.090 0.40 1 582 61 61 TYR CB C 41.640 0.40 1 583 61 61 TYR CD1 C 133.500 0.40 2 584 61 61 TYR CE1 C 118.300 0.40 2 585 61 61 TYR N N 120.100 0.30 1 586 62 62 LYS H H 9.590 0.02 1 587 62 62 LYS C C 172.100 0.40 1 588 62 62 LYS CA C 54.820 0.40 1 589 62 62 LYS CB C 35.540 0.40 1 590 62 62 LYS N N 120.730 0.30 1 591 63 63 HIS H H 8.570 0.02 1 592 63 63 HIS HA H 5.240 0.02 1 593 63 63 HIS HB2 H 2.990 0.02 2 594 63 63 HIS HB3 H 3.320 0.02 2 595 63 63 HIS C C 175.200 0.40 1 596 63 63 HIS CA C 54.100 0.40 1 597 63 63 HIS CB C 30.300 0.40 1 598 63 63 HIS N N 123.800 0.30 1 599 64 64 GLY H H 9.080 0.02 1 600 64 64 GLY HA2 H 3.730 0.02 2 601 64 64 GLY C C 174.200 0.40 1 602 64 64 GLY CA C 47.090 0.40 1 603 64 64 GLY N N 119.110 0.30 1 604 65 65 ASN H H 8.770 0.02 1 605 65 65 ASN HA H 4.650 0.02 1 606 65 65 ASN HB2 H 2.850 0.02 2 607 65 65 ASN C C 174.600 0.40 1 608 65 65 ASN CA C 53.080 0.40 1 609 65 65 ASN CB C 38.700 0.40 1 610 65 65 ASN N N 122.390 0.30 1 611 66 66 LYS H H 7.830 0.02 1 612 66 66 LYS HA H 4.470 0.02 1 613 66 66 LYS HB2 H 1.880 0.02 2 614 66 66 LYS HE2 H 3.000 0.02 2 615 66 66 LYS HG2 H 1.460 0.02 2 616 66 66 LYS C C 174.900 0.40 1 617 66 66 LYS CA C 55.490 0.40 1 618 66 66 LYS CB C 34.670 0.40 1 619 66 66 LYS CD C 29.200 0.40 1 620 66 66 LYS CE C 42.400 0.40 1 621 66 66 LYS CG C 24.900 0.40 1 622 66 66 LYS N N 120.640 0.30 1 623 67 67 ASN H H 8.570 0.02 1 624 67 67 ASN HA H 4.860 0.02 1 625 67 67 ASN HB2 H 2.670 0.02 2 626 67 67 ASN C C 174.700 0.40 1 627 67 67 ASN CA C 53.680 0.40 1 628 67 67 ASN CB C 39.050 0.40 1 629 67 67 ASN N N 123.400 0.30 1 630 68 68 GLU H H 8.970 0.02 1 631 68 68 GLU HA H 4.630 0.02 1 632 68 68 GLU HB2 H 1.660 0.02 2 633 68 68 GLU HG2 H 2.010 0.02 2 634 68 68 GLU C C 174.500 0.40 1 635 68 68 GLU CA C 54.130 0.40 1 636 68 68 GLU CB C 32.450 0.40 1 637 68 68 GLU CG C 33.300 0.40 1 638 68 68 GLU N N 123.040 0.30 1 639 69 69 GLU H H 8.440 0.02 1 640 69 69 GLU HA H 5.500 0.02 1 641 69 69 GLU HB2 H 1.880 0.02 2 642 69 69 GLU HG2 H 2.150 0.02 2 643 69 69 GLU C C 175.000 0.40 1 644 69 69 GLU CA C 55.010 0.40 1 645 69 69 GLU CB C 33.200 0.40 1 646 69 69 GLU CG C 35.600 0.40 1 647 69 69 GLU N N 118.940 0.30 1 648 70 70 ALA H H 9.140 0.02 1 649 70 70 ALA HA H 4.840 0.02 1 650 70 70 ALA HB H 1.430 0.02 1 651 70 70 ALA C C 175.500 0.40 1 652 70 70 ALA CA C 51.720 0.40 1 653 70 70 ALA CB C 23.780 0.40 1 654 70 70 ALA N N 124.420 0.30 1 655 71 71 SER H H 8.640 0.02 1 656 71 71 SER HA H 5.480 0.02 1 657 71 71 SER HB2 H 3.600 0.02 2 658 71 71 SER HB3 H 3.700 0.02 2 659 71 71 SER C C 173.900 0.40 1 660 71 71 SER CA C 57.470 0.40 1 661 71 71 SER CB C 63.760 0.40 1 662 71 71 SER N N 118.040 0.30 1 663 72 72 ILE H H 9.100 0.02 1 664 72 72 ILE HA H 4.340 0.02 1 665 72 72 ILE HB H 1.460 0.02 1 666 72 72 ILE HD1 H 0.600 0.02 9 667 72 72 ILE HG12 H 0.940 0.02 2 668 72 72 ILE HG13 H 1.390 0.02 2 669 72 72 ILE HG2 H 0.800 0.02 1 670 72 72 ILE C C 173.500 0.40 1 671 72 72 ILE CA C 60.140 0.40 1 672 72 72 ILE CB C 41.920 0.40 1 673 72 72 ILE CD1 C 13.500 0.40 1 674 72 72 ILE CG1 C 26.800 0.40 1 675 72 72 ILE CG2 C 18.900 0.40 1 676 72 72 ILE N N 124.670 0.30 1 677 73 73 LYS H H 8.530 0.02 1 678 73 73 LYS HA H 4.810 0.02 1 679 73 73 LYS HB2 H 1.630 0.02 2 680 73 73 LYS HD2 H 1.610 0.02 2 681 73 73 LYS HE2 H 3.000 0.02 2 682 73 73 LYS HG2 H 1.310 0.02 2 683 73 73 LYS C C 176.000 0.40 1 684 73 73 LYS CA C 55.630 0.40 1 685 73 73 LYS CB C 33.440 0.40 1 686 73 73 LYS CD C 29.400 0.40 1 687 73 73 LYS CE C 42.100 0.40 1 688 73 73 LYS CG C 24.800 0.40 1 689 73 73 LYS N N 128.060 0.30 1 690 74 74 LEU H H 8.900 0.02 1 691 74 74 LEU HA H 4.230 0.02 1 692 74 74 LEU HB2 H 1.250 0.02 2 693 74 74 LEU HB3 H 2.000 0.02 2 694 74 74 LEU HD1 H 0.640 0.02 2 695 74 74 LEU HG H 0.820 0.02 1 696 74 74 LEU C C 178.400 0.40 1 697 74 74 LEU CA C 55.520 0.40 1 698 74 74 LEU CB C 42.240 0.40 1 699 74 74 LEU CD1 C 25.400 0.40 2 700 74 74 LEU CG C 26.900 0.40 1 701 74 74 LEU N N 123.270 0.30 1 702 75 75 THR H H 8.550 0.02 1 703 75 75 THR HA H 4.680 0.02 1 704 75 75 THR HB H 4.110 0.02 1 705 75 75 THR HG2 H 1.030 0.02 1 706 75 75 THR C C 172.600 0.40 1 707 75 75 THR CA C 59.400 0.40 1 708 75 75 THR CB C 71.300 0.40 1 709 75 75 THR CG2 C 21.100 0.40 1 710 75 75 THR N N 116.480 0.30 1 711 76 76 ALA H H 8.360 0.02 1 712 76 76 ALA HA H 4.490 0.02 1 713 76 76 ALA HB H 1.360 0.02 1 714 76 76 ALA C C 179.100 0.40 1 715 76 76 ALA CA C 51.730 0.40 1 716 76 76 ALA CB C 18.930 0.40 1 717 76 76 ALA N N 123.400 0.30 1 718 77 77 ILE H H 8.850 0.02 1 719 77 77 ILE HA H 4.370 0.02 1 720 77 77 ILE HB H 2.060 0.02 1 721 77 77 ILE HD1 H 0.710 0.02 1 722 77 77 ILE HG12 H 1.180 0.02 2 723 77 77 ILE HG13 H 1.220 0.02 2 724 77 77 ILE HG2 H 0.730 0.02 1 725 77 77 ILE C C 174.900 0.40 1 726 77 77 ILE CA C 59.850 0.40 1 727 77 77 ILE CB C 39.200 0.40 1 728 77 77 ILE CD1 C 14.400 0.40 1 729 77 77 ILE CG1 C 26.900 0.40 1 730 77 77 ILE CG2 C 19.100 0.40 1 731 77 77 ILE N N 118.310 0.30 1 732 78 78 ASP H H 7.580 0.02 1 733 78 78 ASP HA H 4.670 0.02 1 734 78 78 ASP HB2 H 2.750 0.02 2 735 78 78 ASP HB3 H 3.180 0.02 2 736 78 78 ASP C C 177.300 0.40 1 737 78 78 ASP CA C 52.500 0.40 1 738 78 78 ASP CB C 42.100 0.40 1 739 78 78 ASP N N 118.160 0.30 1 740 79 79 LYS H H 8.380 0.02 1 741 79 79 LYS HA H 4.200 0.02 1 742 79 79 LYS HB2 H 1.800 0.02 2 743 79 79 LYS HD2 H 1.700 0.02 2 744 79 79 LYS HE2 H 2.980 0.02 2 745 79 79 LYS HG2 H 1.490 0.02 2 746 79 79 LYS C C 177.200 0.40 1 747 79 79 LYS CA C 57.620 0.40 1 748 79 79 LYS CB C 31.940 0.40 1 749 79 79 LYS CD C 28.900 0.40 1 750 79 79 LYS CE C 42.300 0.40 1 751 79 79 LYS CG C 25.000 0.40 1 752 79 79 LYS N N 117.260 0.30 1 753 80 80 LYS H H 7.900 0.02 1 754 80 80 LYS HA H 4.350 0.02 1 755 80 80 LYS HB2 H 1.810 0.02 2 756 80 80 LYS HD2 H 1.590 0.02 2 757 80 80 LYS HE2 H 2.900 0.02 2 758 80 80 LYS HG2 H 1.330 0.02 2 759 80 80 LYS C C 176.800 0.40 1 760 80 80 LYS CA C 56.070 0.40 1 761 80 80 LYS CB C 32.430 0.40 1 762 80 80 LYS CD C 29.200 0.40 1 763 80 80 LYS CE C 42.200 0.40 1 764 80 80 LYS CG C 24.800 0.40 1 765 80 80 LYS N N 118.240 0.30 1 766 81 81 GLY H H 7.850 0.02 1 767 81 81 GLY HA2 H 4.170 0.02 2 768 81 81 GLY HA3 H 3.520 0.02 2 769 81 81 GLY C C 173.700 0.40 1 770 81 81 GLY CA C 45.340 0.40 1 771 81 81 GLY N N 107.740 0.30 1 772 82 82 THR H H 8.760 0.02 1 773 82 82 THR HA H 4.060 0.02 1 774 82 82 THR HB H 3.650 0.02 1 775 82 82 THR HG2 H 0.850 0.02 1 776 82 82 THR CA C 61.340 0.40 1 777 82 82 THR CB C 68.440 0.40 1 778 82 82 THR CG2 C 20.970 0.40 1 779 82 82 THR N N 122.360 0.30 1 780 83 83 PRO HA H 4.760 0.02 1 781 83 83 PRO HB2 H 1.720 0.02 2 782 83 83 PRO HD2 H 3.640 0.02 2 783 83 83 PRO HD3 H 4.040 0.02 2 784 83 83 PRO HG2 H 2.220 0.02 2 785 83 83 PRO HG3 H 1.900 0.02 2 786 83 83 PRO C C 177.100 0.40 1 787 83 83 PRO CA C 61.750 0.40 1 788 83 83 PRO CB C 33.000 0.40 1 789 83 83 PRO CD C 51.200 0.40 1 790 83 83 PRO CG C 27.500 0.40 1 791 84 84 GLY H H 8.870 0.02 1 792 84 84 GLY HA2 H 4.140 0.02 2 793 84 84 GLY C C 171.400 0.40 1 794 84 84 GLY CA C 46.360 0.40 1 795 84 84 GLY N N 104.120 0.30 1 796 85 85 ILE H H 8.920 0.02 1 797 85 85 ILE HA H 4.570 0.02 1 798 85 85 ILE HB H 1.870 0.02 1 799 85 85 ILE HD1 H 0.670 0.02 1 800 85 85 ILE HG12 H 1.070 0.02 2 801 85 85 ILE HG13 H 1.340 0.02 2 802 85 85 ILE HG2 H 0.750 0.02 1 803 85 85 ILE C C 175.100 0.40 1 804 85 85 ILE CA C 61.110 0.40 1 805 85 85 ILE CB C 40.020 0.40 1 806 85 85 ILE CD1 C 13.600 0.40 1 807 85 85 ILE CG1 C 27.000 0.40 1 808 85 85 ILE CG2 C 19.000 0.40 1 809 85 85 ILE N N 112.690 0.30 1 810 86 86 GLY H H 8.980 0.02 1 811 86 86 GLY HA2 H 3.770 0.02 2 812 86 86 GLY HA3 H 4.160 0.02 2 813 86 86 GLY C C 173.300 0.40 1 814 86 86 GLY CA C 45.960 0.40 1 815 86 86 GLY N N 112.050 0.30 1 816 87 87 ILE H H 7.290 0.02 1 817 87 87 ILE HA H 5.170 0.02 1 818 87 87 ILE HB H 1.850 0.02 1 819 87 87 ILE HD1 H 0.560 0.02 1 820 87 87 ILE HG12 H 1.210 0.02 2 821 87 87 ILE HG2 H 0.660 0.02 1 822 87 87 ILE C C 174.800 0.40 1 823 87 87 ILE CA C 58.850 0.40 1 824 87 87 ILE CB C 41.480 0.40 1 825 87 87 ILE CD1 C 14.900 0.40 1 826 87 87 ILE CG1 C 24.800 0.40 1 827 87 87 ILE CG2 C 18.700 0.40 1 828 87 87 ILE N N 110.880 0.30 1 829 88 88 THR H H 8.350 0.02 1 830 88 88 THR HA H 4.580 0.02 1 831 88 88 THR HB H 4.050 0.02 1 832 88 88 THR HG2 H 1.200 0.02 1 833 88 88 THR C C 173.700 0.40 1 834 88 88 THR CA C 61.410 0.40 1 835 88 88 THR CB C 70.570 0.40 1 836 88 88 THR CG2 C 22.300 0.40 1 837 88 88 THR N N 116.050 0.30 1 838 89 89 LEU H H 8.950 0.02 1 839 89 89 LEU HA H 5.210 0.02 1 840 89 89 LEU HB2 H 1.410 0.02 2 841 89 89 LEU HB3 H 1.640 0.02 2 842 89 89 LEU HD1 H 0.530 0.02 2 843 89 89 LEU HG H 0.640 0.02 1 844 89 89 LEU C C 176.000 0.40 1 845 89 89 LEU CA C 53.600 0.40 1 846 89 89 LEU CB C 44.840 0.40 1 847 89 89 LEU CD1 C 24.300 0.40 2 848 89 89 LEU CG C 26.000 0.40 1 849 89 89 LEU N N 126.710 0.30 1 850 90 90 VAL H H 8.820 0.02 1 851 90 90 VAL HA H 4.320 0.02 1 852 90 90 VAL HB H 2.140 0.02 1 853 90 90 VAL HG2 H 0.900 0.02 2 854 90 90 VAL C C 174.600 0.40 1 855 90 90 VAL CA C 61.300 0.40 1 856 90 90 VAL CB C 34.850 0.40 1 857 90 90 VAL CG1 C 21.800 0.40 2 858 90 90 VAL CG2 C 21.800 0.40 2 859 90 90 VAL N N 117.740 0.30 1 860 91 91 ASP H H 8.510 0.02 1 861 91 91 ASP HA H 4.890 0.02 1 862 91 91 ASP HB2 H 2.750 0.02 2 863 91 91 ASP C C 176.000 0.40 1 864 91 91 ASP CA C 54.920 0.40 1 865 91 91 ASP CB C 41.590 0.40 1 866 91 91 ASP N N 123.890 0.30 1 867 92 92 ASP H H 8.390 0.02 1 868 92 92 ASP HA H 4.730 0.02 1 869 92 92 ASP HB2 H 2.770 0.02 2 870 92 92 ASP C C 175.800 0.40 1 871 92 92 ASP CA C 53.890 0.40 1 872 92 92 ASP CB C 41.650 0.40 1 873 92 92 ASP N N 119.860 0.30 1 874 93 93 LEU H H 8.180 0.02 1 875 93 93 LEU HA H 4.130 0.02 1 876 93 93 LEU HB2 H 1.420 0.02 2 877 93 93 LEU HD2 H 0.750 0.02 2 878 93 93 LEU HG H 1.400 0.02 1 879 93 93 LEU C C 177.700 0.40 1 880 93 93 LEU CA C 55.920 0.40 1 881 93 93 LEU CB C 42.120 0.40 1 882 93 93 LEU CD1 C 24.800 0.40 2 883 93 93 LEU CD2 C 23.800 0.40 2 884 93 93 LEU CG C 27.000 0.40 1 885 93 93 LEU N N 122.430 0.30 1 886 94 94 GLU H H 8.240 0.02 1 887 94 94 GLU HA H 4.070 0.02 1 888 94 94 GLU HB2 H 1.860 0.02 2 889 94 94 GLU HG2 H 2.120 0.02 2 890 94 94 GLU HG3 H 2.170 0.02 2 891 94 94 GLU C C 176.500 0.40 1 892 94 94 GLU CA C 56.790 0.40 1 893 94 94 GLU CB C 29.440 0.40 1 894 94 94 GLU CG C 35.400 0.40 1 895 94 94 GLU N N 118.890 0.30 1 896 95 95 HIS H H 8.250 0.02 1 897 95 95 HIS CA C 55.680 0.40 1 898 95 95 HIS CB C 28.300 0.40 1 899 95 95 HIS N N 117.130 0.30 1 900 96 96 HIS H H 8.440 0.02 1 901 96 96 HIS CA C 55.550 0.40 1 902 96 96 HIS CB C 28.830 0.40 1 903 96 96 HIS N N 118.170 0.30 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 7 ASP H 7 ASP N 6.66 $NMRPipe ? ? . . DHN 8 GLY H 8 GLY N 5.086 $NMRView ? ? . . DHN 9 VAL H 9 VAL N 3.12 $NMRView ? ? . . DHN 10 TYR H 10 TYR N 3.704 $NMRView ? ? . . DHN 11 VAL H 11 VAL N -1.254 $NMRView ? ? . . DHN 12 LEU H 12 LEU N 3.038 $NMRView ? ? . . DHN 13 SER H 13 SER N 15.388 $NMRView ? ? . . DHN 14 VAL H 14 VAL N 14.204 $NMRView ? ? . . DHN 15 LYS H 15 LYS N 15.69 $NMRView ? ? . . DHN 16 GLU H 16 GLU N 4.922 $NMRView ? ? . . DHN 17 ASP H 17 ASP N 3.742 $NMRView ? ? . . DHN 18 VAL H 18 VAL N -7.322 $NMRView ? ? . . DHN 21 ALA H 21 ALA N -17.254 $NMRView ? ? . . DHN 22 GLY H 22 GLY N -3.726 $NMRView ? ? . . DHN 23 ILE H 23 ILE N -1.24 $NMRView ? ? . . DHN 25 HIS H 25 HIS N -5.176 $NMRView ? ? . . DHN 26 ALA H 26 ALA N -0.07 $NMRView ? ? . . DHN 27 GLY H 27 GLY N 4.12 $NMRView ? ? . . DHN 28 ASP H 28 ASP N -17.83 $NMRView ? ? . . DHN 30 ILE H 30 ILE N 3.962 $NMRView ? ? . . DHN 31 THR H 31 THR N 0.994 $NMRView ? ? . . DHN 34 ASP H 34 ASP N 11.538 $NMRView ? ? . . DHN 40 SER H 40 SER N -2.078 $NMRView ? ? . . DHN 41 SER H 41 SER N -7.632 $NMRView ? ? . . DHN 42 GLN H 42 GLN N -13.66 $NMRView ? ? . . DHN 44 PHE H 44 PHE N -6.286 $NMRView ? ? . . DHN 45 ILE H 45 ILE N -14.09 $NMRView ? ? . . DHN 47 TYR H 47 TYR N -12.578 $NMRView ? ? . . DHN 48 ILE H 48 ILE N -13.884 $NMRView ? ? . . DHN 50 SER H 50 SER N -15.04 $NMRView ? ? . . DHN 51 LYS H 51 LYS N 6.73 $NMRView ? ? . . DHN 52 LYS H 52 LYS N 3.398 $NMRView ? ? . . DHN 53 VAL H 53 VAL N -0.406 $NMRView ? ? . . DHN 54 GLY H 54 GLY N 3.168 $NMRView ? ? . . DHN 55 ASP H 55 ASP N 6.064 $NMRView ? ? . . DHN 56 THR H 56 THR N 13.868 $NMRView ? ? . . DHN 57 VAL H 57 VAL N 13.09 $NMRView ? ? . . DHN 58 LYS H 58 LYS N 11.778 $NMRView ? ? . . DHN 59 ILE H 59 ILE N 2.078 $NMRView ? ? . . DHN 60 LYS H 60 LYS N 7.584 $NMRView ? ? . . DHN 61 TYR H 61 TYR N 5.326 $NMRView ? ? . . DHN 62 LYS H 62 LYS N 5.02 $NMRView ? ? . . DHN 63 HIS H 63 HIS N 3.752 $NMRView ? ? . . DHN 64 GLY H 64 GLY N 5.678 $NMRView ? ? . . DHN 65 ASN H 65 ASN N 7.676 $NMRView ? ? . . DHN 66 LYS H 66 LYS N 4.368 $NMRView ? ? . . DHN 67 ASN H 67 ASN N -5.636 $NMRView ? ? . . DHN 68 GLU H 68 GLU N 4.658 $NMRView ? ? . . DHN 69 GLU H 69 GLU N 7.856 $NMRView ? ? . . DHN 70 ALA H 70 ALA N 4.898 $NMRView ? ? . . DHN 71 SER H 71 SER N 7.992 $NMRView ? ? . . DHN 72 ILE H 72 ILE N 6.726 $NMRView ? ? . . DHN 73 LYS H 73 LYS N 12.14 $NMRView ? ? . . DHN 74 LEU H 74 LEU N 14.52 $NMRView ? ? . . DHN 75 THR H 75 THR N -15.182 $NMRView ? ? . . DHN 76 ALA H 76 ALA N -9.238 $NMRView ? ? . . DHN 77 ILE H 77 ILE N 14.144 $NMRView ? ? . . DHN 78 ASP H 78 ASP N 8.952 $NMRView ? ? . . DHN 79 LYS H 79 LYS N 2.698 $NMRView ? ? . . DHN 80 LYS H 80 LYS N -12.908 $NMRView ? ? . . DHN 81 GLY H 81 GLY N 13.68 $NMRView ? ? . . DHN 84 GLY H 84 GLY N -10.672 $NMRView ? ? . . DHN 86 GLY H 86 GLY N 9.194 $NMRView ? ? . . DHN 87 ILE H 87 ILE N 13.932 $NMRView ? ? . . DHN 88 THR H 88 THR N 8.324 $NMRView ? ? . . DHN 89 LEU H 89 LEU N 1.214 $NMRView ? ? . . DHN 90 VAL H 90 VAL N 2.644 $NMRView ? ? . . DHN 91 ASP H 91 ASP N 9.526 $NMRView ? ? . . DHN 92 ASP H 92 ASP N 5.846 $NMRView ? ? . . DHN 93 LEU H 93 LEU N -1.106 $NMRView ? ? . . DHN 94 GLU H 94 GLU N -0.772 $NMRView ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_