data_19288 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of E3 ubiquitin-protein ligase ZFP91 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR7784A ; _BMRB_accession_number 19288 _BMRB_flat_file_name bmr19288.str _Entry_type original _Submission_date 2013-06-05 _Accession_date 2013-06-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The NESG target Hr7784A contains three C2H2 zinc finger motifs between residues 370 and 456 of the Homo sapiens E3 ubiquitin-protein ligase ZFP91. Correlation time measurements using cross-correlation based NMR spin relaxation experiments suggest that the three zinc finger motifs are connected by flexible loops and not restricted with respect to one another. Residual dipolar couplings also indicate that the three domains are oriented independently. Therefore the positions of domains with respect to one another in the structures reported are not significant. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pederson Kari . . 2 Shastry Ritu . . 3 Kohan Eitan . . 4 Janjua Haleema . . 5 Xiao Rong . . 6 Acton Thomas B. . 7 Everett John K. . 8 Montelione Gaetano T. . 9 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 2 assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 529 "13C chemical shifts" 369 "15N chemical shifts" 90 "residual dipolar couplings" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-22 original author . stop_ _Original_release_date 2013-07-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Hr7784A' _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 Pederson Kari . . 2 Montelione Gaetano T. . 3 Prestegard James H. . 4 Shastry Ritu . . 5 Kohan Eitan . . 6 Janjua Haleema . . 7 Xiao Rong . . 8 Acton Thomas B. . 9 Everett John K. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HR7784A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HR7784A $HR7784A Zn_1 $entity_ZN Zn_2 $entity_ZN Zn_3 $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HR7784A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HR7784A _Molecular_mass 10396.114 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MGHHHHHHSHMRDYICEYCA RAFKSSHNLAVHRMIHTGEK PLQCEICGFTCRQKASLNWH MKKHDADSFYQFSCNICGKK FEKKDSVVAHKAKSHPEV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 SER 10 10 HIS 11 11 MET 12 12 ARG 13 13 ASP 14 14 TYR 15 15 ILE 16 16 CYS 17 17 GLU 18 18 TYR 19 19 CYS 20 20 ALA 21 21 ARG 22 22 ALA 23 23 PHE 24 24 LYS 25 25 SER 26 26 SER 27 27 HIS 28 28 ASN 29 29 LEU 30 30 ALA 31 31 VAL 32 32 HIS 33 33 ARG 34 34 MET 35 35 ILE 36 36 HIS 37 37 THR 38 38 GLY 39 39 GLU 40 40 LYS 41 41 PRO 42 42 LEU 43 43 GLN 44 44 CYS 45 45 GLU 46 46 ILE 47 47 CYS 48 48 GLY 49 49 PHE 50 50 THR 51 51 CYS 52 52 ARG 53 53 GLN 54 54 LYS 55 55 ALA 56 56 SER 57 57 LEU 58 58 ASN 59 59 TRP 60 60 HIS 61 61 MET 62 62 LYS 63 63 LYS 64 64 HIS 65 65 ASP 66 66 ALA 67 67 ASP 68 68 SER 69 69 PHE 70 70 TYR 71 71 GLN 72 72 PHE 73 73 SER 74 74 CYS 75 75 ASN 76 76 ILE 77 77 CYS 78 78 GLY 79 79 LYS 80 80 LYS 81 81 PHE 82 82 GLU 83 83 LYS 84 84 LYS 85 85 ASP 86 86 SER 87 87 VAL 88 88 VAL 89 89 ALA 90 90 HIS 91 91 LYS 92 92 ALA 93 93 LYS 94 94 SER 95 95 HIS 96 96 PRO 97 97 GLU 98 98 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2M9A "Solution Nmr Structure Of E3 Ubiquitin-protein Ligase Zfp91 From Homo Sapiens, Northeast Structural Genomics Consortium (nesg) " 100.00 98 100.00 100.00 4.05e-65 DBJ BAC26394 "unnamed protein product [Mus musculus]" 66.33 179 100.00 100.00 4.46e-41 DBJ BAC40660 "unnamed protein product [Mus musculus]" 66.33 179 100.00 100.00 4.91e-41 DBJ BAG58548 "unnamed protein product [Homo sapiens]" 66.33 179 100.00 100.00 4.46e-41 GB KFQ07199 "E3 ubiquitin-protein ligase ZFP91, partial [Haliaeetus albicilla]" 88.78 356 100.00 100.00 1.95e-56 REF XP_008587874 "PREDICTED: E3 ubiquitin-protein ligase ZFP91-like [Galeopterus variegatus]" 57.14 240 98.21 100.00 4.93e-32 REF XP_010166167 "PREDICTED: E3 ubiquitin-protein ligase ZFP91 [Caprimulgus carolinensis]" 66.33 180 100.00 100.00 6.76e-41 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $HR7784A Human 9606 Eukaryota Metazoa Homo sapiens 'ZFP91, ZNF757, FKSG11' 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 $HR7784A 'recombinant technology' . . . . pET15_NESG $entity_ZN 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR7784A 1.17 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' H2O 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ save_C12E5 _Saveframe_category sample _Sample_type micelle _Details 'C12E5 solution for RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR7784A 0.66 mM '[U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' C12E5 4.2 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' H2O 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ save_Polyacrylamide_Gel _Saveframe_category sample _Sample_type 'gel solid' _Details 'Positively charged polyacrylamide gel for RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR7784A 0.66 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' DSS 50 uM 'natural abundance' 'positively charged polyacrylamide gel' 5 % 'natural abundance' H2O 95 % 'natural abundance' D20 5 % 'natural abundance' 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 '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_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . 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 $NC_sample save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $NC_sample save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_sample save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_sample save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_sample save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_sample save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC_sample save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NC_sample save_ save_2D_CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HD' _Sample_label $NC_sample save_ save_2D_CB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCDCE)HE' _Sample_label $NC_sample save_ save_2D_1H-15N_J-modulation_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N J-modulation HSQC' _Sample_label $C12E5 save_ save_2D_1H-15N_J-modulation_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N J-modulation HSQC' _Sample_label $Polyacrylamide_Gel save_ save_2D_1H-15N_J-modulation_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N J-modulation HSQC' _Sample_label $NC_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 100 . mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '2D CB(CGCD)HD' stop_ loop_ _Sample_label $NC_sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HR7784A _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 10 10 HIS HA H 4.620 0.003 1 2 10 10 HIS HB2 H 3.119 0.027 2 3 10 10 HIS HB3 H 3.119 0.027 2 4 10 10 HIS HD2 H 7.028 0.001 1 5 10 10 HIS CA C 56.302 0.124 1 6 10 10 HIS CB C 30.312 0.069 1 7 10 10 HIS CD2 C 119.362 0.000 1 8 11 11 MET H H 8.178 0.003 1 9 11 11 MET HA H 4.387 0.003 1 10 11 11 MET HB2 H 1.989 0.004 2 11 11 11 MET HB3 H 1.989 0.004 2 12 11 11 MET HG2 H 2.426 0.005 2 13 11 11 MET HG3 H 2.426 0.005 2 14 11 11 MET CA C 55.835 0.050 1 15 11 11 MET CB C 32.794 0.086 1 16 11 11 MET CG C 32.111 0.012 1 17 11 11 MET N N 121.464 0.021 1 18 12 12 ARG H H 8.209 0.015 1 19 12 12 ARG HA H 4.244 0.005 1 20 12 12 ARG HB2 H 1.664 0.011 2 21 12 12 ARG HB3 H 1.664 0.011 2 22 12 12 ARG HG2 H 1.402 0.009 2 23 12 12 ARG HG3 H 1.402 0.009 2 24 12 12 ARG HD2 H 3.052 0.007 2 25 12 12 ARG HD3 H 3.052 0.007 2 26 12 12 ARG CA C 55.802 0.135 1 27 12 12 ARG CB C 31.110 0.070 1 28 12 12 ARG CG C 26.771 0.066 1 29 12 12 ARG CD C 43.471 0.030 1 30 12 12 ARG N N 121.614 0.061 1 31 13 13 ASP H H 7.858 0.004 1 32 13 13 ASP HA H 4.667 0.008 1 33 13 13 ASP HB2 H 2.350 0.009 2 34 13 13 ASP HB3 H 2.350 0.009 2 35 13 13 ASP C C 175.723 0.000 1 36 13 13 ASP CA C 54.112 0.104 1 37 13 13 ASP CB C 42.459 0.086 1 38 13 13 ASP N N 119.634 0.093 1 39 14 14 TYR H H 8.676 0.007 1 40 14 14 TYR HA H 4.534 0.007 1 41 14 14 TYR HB2 H 2.820 0.011 2 42 14 14 TYR HB3 H 2.820 0.011 2 43 14 14 TYR HD1 H 6.964 0.021 1 44 14 14 TYR HD2 H 6.964 0.021 1 45 14 14 TYR HE1 H 6.777 0.002 1 46 14 14 TYR HE2 H 6.777 0.002 1 47 14 14 TYR C C 174.767 0.000 1 48 14 14 TYR CA C 57.521 0.087 1 49 14 14 TYR CB C 38.608 0.133 1 50 14 14 TYR CD1 C 132.664 0.051 1 51 14 14 TYR CE1 C 117.685 0.012 1 52 14 14 TYR N N 120.932 0.048 1 53 15 15 ILE H H 8.479 0.006 1 54 15 15 ILE HA H 4.714 0.009 1 55 15 15 ILE HB H 1.669 0.009 1 56 15 15 ILE HG12 H 1.327 0.008 2 57 15 15 ILE HG13 H 1.000 0.007 2 58 15 15 ILE HG2 H 0.678 0.007 1 59 15 15 ILE HD1 H 0.718 0.007 1 60 15 15 ILE C C 175.178 0.000 1 61 15 15 ILE CA C 59.647 0.083 1 62 15 15 ILE CB C 39.969 0.064 1 63 15 15 ILE CG1 C 27.812 0.032 1 64 15 15 ILE CG2 C 17.255 0.059 1 65 15 15 ILE CD1 C 12.503 0.095 1 66 15 15 ILE N N 124.585 0.025 1 67 16 16 CYS H H 9.141 0.016 1 68 16 16 CYS HA H 4.334 0.004 1 69 16 16 CYS HB2 H 3.438 0.012 2 70 16 16 CYS HB3 H 2.947 0.010 2 71 16 16 CYS C C 174.675 0.000 1 72 16 16 CYS CA C 61.303 0.125 1 73 16 16 CYS CB C 30.233 0.101 1 74 16 16 CYS N N 129.411 0.078 1 75 17 17 GLU H H 10.744 0.005 1 76 17 17 GLU HA H 4.200 0.012 1 77 17 17 GLU HB2 H 1.940 0.026 2 78 17 17 GLU HB3 H 1.940 0.026 2 79 17 17 GLU HG2 H 1.985 0.036 2 80 17 17 GLU HG3 H 1.718 0.031 2 81 17 17 GLU C C 175.826 0.000 1 82 17 17 GLU CA C 58.616 0.137 1 83 17 17 GLU CB C 28.133 0.111 1 84 17 17 GLU CG C 35.515 0.023 1 85 17 17 GLU N N 133.830 0.107 1 86 18 18 TYR H H 9.190 0.010 1 87 18 18 TYR HA H 4.316 0.013 1 88 18 18 TYR HB2 H 2.224 0.010 2 89 18 18 TYR HB3 H 1.761 0.012 2 90 18 18 TYR HD1 H 6.978 0.001 1 91 18 18 TYR HD2 H 6.978 0.001 1 92 18 18 TYR HE1 H 6.726 0.014 1 93 18 18 TYR HE2 H 6.726 0.014 1 94 18 18 TYR C C 176.782 0.000 1 95 18 18 TYR CA C 60.371 0.121 1 96 18 18 TYR CB C 37.374 0.110 1 97 18 18 TYR CD1 C 132.695 0.011 1 98 18 18 TYR CE1 C 117.765 0.009 1 99 18 18 TYR N N 121.850 0.019 1 100 19 19 CYS H H 7.999 0.006 1 101 19 19 CYS HA H 5.111 0.002 1 102 19 19 CYS HB2 H 3.479 0.007 2 103 19 19 CYS HB3 H 2.824 0.002 2 104 19 19 CYS C C 176.019 0.000 1 105 19 19 CYS CA C 58.721 0.102 1 106 19 19 CYS CB C 32.573 0.085 1 107 19 19 CYS N N 116.138 0.072 1 108 20 20 ALA H H 8.067 0.005 1 109 20 20 ALA HA H 4.140 0.009 1 110 20 20 ALA HB H 1.494 0.009 1 111 20 20 ALA C C 177.014 0.000 1 112 20 20 ALA CA C 54.584 0.243 1 113 20 20 ALA CB C 17.127 0.067 1 114 20 20 ALA N N 122.058 0.063 1 115 21 21 ARG H H 7.947 0.011 1 116 21 21 ARG HA H 4.003 0.003 1 117 21 21 ARG HB2 H 1.514 0.006 2 118 21 21 ARG HB3 H 1.514 0.006 2 119 21 21 ARG HG2 H 1.742 0.123 2 120 21 21 ARG HG3 H 1.285 0.009 2 121 21 21 ARG HD2 H 3.098 0.005 2 122 21 21 ARG HD3 H 2.851 0.008 2 123 21 21 ARG C C 175.133 0.000 1 124 21 21 ARG CA C 58.236 0.154 1 125 21 21 ARG CB C 31.677 0.072 1 126 21 21 ARG CG C 28.289 0.061 1 127 21 21 ARG CD C 43.884 0.046 1 128 21 21 ARG N N 121.286 0.031 1 129 22 22 ALA H H 7.968 0.005 1 130 22 22 ALA HA H 5.008 0.006 1 131 22 22 ALA HB H 1.170 0.013 1 132 22 22 ALA C C 175.750 0.000 1 133 22 22 ALA CA C 50.811 0.092 1 134 22 22 ALA CB C 21.928 0.213 1 135 22 22 ALA N N 123.966 0.054 1 136 23 23 PHE H H 9.004 0.011 1 137 23 23 PHE HA H 4.678 0.009 1 138 23 23 PHE HB2 H 2.833 0.016 1 139 23 23 PHE HB3 H 3.329 0.005 1 140 23 23 PHE HD1 H 7.326 0.005 1 141 23 23 PHE HD2 H 7.326 0.005 1 142 23 23 PHE HE1 H 6.789 0.002 1 143 23 23 PHE HE2 H 6.789 0.002 1 144 23 23 PHE C C 173.852 0.000 1 145 23 23 PHE CA C 57.367 0.114 1 146 23 23 PHE CB C 43.458 0.100 1 147 23 23 PHE CD2 C 131.713 0.017 1 148 23 23 PHE CE2 C 130.266 0.091 1 149 23 23 PHE N N 118.728 0.030 1 150 24 24 LYS H H 9.211 0.004 1 151 24 24 LYS HA H 4.709 0.009 1 152 24 24 LYS HB2 H 2.062 0.021 2 153 24 24 LYS HB3 H 2.062 0.021 2 154 24 24 LYS HG2 H 1.553 0.014 2 155 24 24 LYS HG3 H 1.553 0.014 2 156 24 24 LYS HD2 H 1.919 0.014 2 157 24 24 LYS HD3 H 1.919 0.014 2 158 24 24 LYS HE2 H 2.968 0.014 2 159 24 24 LYS HE3 H 2.968 0.014 2 160 24 24 LYS C C 176.934 0.000 1 161 24 24 LYS CA C 56.482 0.075 1 162 24 24 LYS CB C 33.111 0.099 1 163 24 24 LYS CG C 25.131 0.027 1 164 24 24 LYS CE C 42.349 0.047 1 165 24 24 LYS N N 119.176 0.060 1 166 25 25 SER H H 7.474 0.003 1 167 25 25 SER HA H 4.566 0.003 1 168 25 25 SER HB2 H 4.085 0.009 2 169 25 25 SER HB3 H 3.846 0.009 2 170 25 25 SER C C 175.671 0.000 1 171 25 25 SER CA C 55.683 0.025 1 172 25 25 SER CB C 66.490 0.155 1 173 25 25 SER N N 110.950 0.133 1 174 26 26 SER H H 8.487 0.002 1 175 26 26 SER C C 176.269 0.000 1 176 26 26 SER CA C 60.616 0.000 1 177 26 26 SER CB C 61.758 0.000 1 178 26 26 SER N N 119.411 0.039 1 179 27 27 HIS HA H 4.258 0.008 1 180 27 27 HIS HB2 H 3.135 0.005 2 181 27 27 HIS HB3 H 2.893 0.008 2 182 27 27 HIS C C 173.658 0.000 1 183 27 27 HIS CA C 59.581 0.075 1 184 27 27 HIS CB C 29.913 0.047 1 185 28 28 ASN H H 7.681 0.008 1 186 28 28 ASN HA H 4.216 0.007 1 187 28 28 ASN HB2 H 2.851 0.008 2 188 28 28 ASN HB3 H 2.851 0.008 2 189 28 28 ASN HD21 H 7.867 0.002 2 190 28 28 ASN HD22 H 7.170 0.002 2 191 28 28 ASN CA C 55.547 0.095 1 192 28 28 ASN CB C 37.634 0.152 1 193 28 28 ASN N N 117.126 0.047 1 194 28 28 ASN ND2 N 111.499 0.165 1 195 29 29 LEU H H 7.300 0.024 1 196 29 29 LEU HA H 3.177 0.008 1 197 29 29 LEU HB2 H 1.295 0.020 1 198 29 29 LEU HB3 H 1.835 0.009 1 199 29 29 LEU HG H 1.462 0.009 1 200 29 29 LEU HD1 H 1.016 0.011 2 201 29 29 LEU HD2 H 1.006 0.009 2 202 29 29 LEU C C 176.205 0.000 1 203 29 29 LEU CA C 57.893 0.081 1 204 29 29 LEU CB C 40.524 0.102 1 205 29 29 LEU CG C 27.608 0.031 1 206 29 29 LEU CD1 C 27.073 0.156 1 207 29 29 LEU CD2 C 22.593 0.034 1 208 29 29 LEU N N 121.121 0.105 1 209 30 30 ALA H H 7.987 0.006 1 210 30 30 ALA HA H 3.917 0.013 1 211 30 30 ALA HB H 1.407 0.008 1 212 30 30 ALA C C 178.363 0.000 1 213 30 30 ALA CA C 55.487 0.079 1 214 30 30 ALA CB C 17.947 0.131 1 215 30 30 ALA N N 122.058 0.071 1 216 31 31 VAL H H 7.636 0.010 1 217 31 31 VAL HA H 3.556 0.005 1 218 31 31 VAL HB H 1.788 0.004 1 219 31 31 VAL HG1 H 0.767 0.000 2 220 31 31 VAL HG2 H 0.767 0.000 2 221 31 31 VAL C C 176.352 0.000 1 222 31 31 VAL CA C 65.936 0.136 1 223 31 31 VAL CB C 32.281 0.065 1 224 31 31 VAL CG1 C 22.146 0.073 1 225 31 31 VAL CG2 C 21.277 0.065 1 226 31 31 VAL N N 116.442 0.095 1 227 32 32 HIS H H 7.364 0.012 1 228 32 32 HIS HA H 4.125 0.027 1 229 32 32 HIS HB2 H 2.799 0.047 2 230 32 32 HIS HB3 H 2.799 0.047 2 231 32 32 HIS HD2 H 6.915 0.026 1 232 32 32 HIS C C 180.696 0.000 1 233 32 32 HIS CA C 59.377 0.079 1 234 32 32 HIS CB C 28.332 0.028 1 235 32 32 HIS CD2 C 127.179 0.005 1 236 32 32 HIS N N 119.885 0.067 1 237 33 33 ARG H H 8.633 0.008 1 238 33 33 ARG HA H 3.658 0.007 1 239 33 33 ARG HB2 H 2.009 0.011 2 240 33 33 ARG HB3 H 2.009 0.011 2 241 33 33 ARG HG2 H 2.055 0.007 2 242 33 33 ARG HG3 H 2.055 0.007 2 243 33 33 ARG HD2 H 3.392 0.007 2 244 33 33 ARG HD3 H 3.392 0.007 2 245 33 33 ARG C C 178.735 0.000 1 246 33 33 ARG CA C 60.012 0.094 1 247 33 33 ARG CB C 31.144 0.107 1 248 33 33 ARG CG C 30.041 0.069 1 249 33 33 ARG CD C 44.212 0.026 1 250 33 33 ARG N N 115.795 0.128 1 251 34 34 MET H H 7.057 0.010 1 252 34 34 MET HA H 4.211 0.007 1 253 34 34 MET HB2 H 2.803 0.008 2 254 34 34 MET HB3 H 2.523 0.020 2 255 34 34 MET HG2 H 2.039 0.009 2 256 34 34 MET HG3 H 2.039 0.009 2 257 34 34 MET C C 176.427 0.000 1 258 34 34 MET CA C 57.866 0.144 1 259 34 34 MET CB C 32.221 0.068 1 260 34 34 MET CG C 32.448 0.019 1 261 34 34 MET N N 115.672 0.079 1 262 35 35 ILE H H 7.811 0.010 1 263 35 35 ILE HA H 3.904 0.008 1 264 35 35 ILE HB H 1.604 0.010 1 265 35 35 ILE HG12 H 0.821 0.012 2 266 35 35 ILE HG13 H 0.523 0.013 2 267 35 35 ILE HG2 H 0.521 0.004 1 268 35 35 ILE HD1 H 0.609 0.021 1 269 35 35 ILE C C 177.504 0.000 1 270 35 35 ILE CA C 63.402 0.113 1 271 35 35 ILE CB C 37.724 0.085 1 272 35 35 ILE CG1 C 26.376 0.056 1 273 35 35 ILE CG2 C 16.480 0.067 1 274 35 35 ILE CD1 C 14.672 0.062 1 275 35 35 ILE N N 116.381 0.128 1 276 36 36 HIS H H 7.247 0.006 1 277 36 36 HIS HA H 4.481 0.062 1 278 36 36 HIS HB2 H 2.388 0.011 2 279 36 36 HIS HB3 H 2.129 0.008 2 280 36 36 HIS HD2 H 6.586 0.003 1 281 36 36 HIS C C 178.413 0.000 1 282 36 36 HIS CA C 55.260 0.103 1 283 36 36 HIS CB C 28.066 0.056 1 284 36 36 HIS CD2 C 128.465 0.014 1 285 36 36 HIS N N 117.423 0.108 1 286 37 37 THR H H 7.553 0.007 1 287 37 37 THR HA H 4.160 0.014 1 288 37 37 THR HB H 4.249 0.024 1 289 37 37 THR HG2 H 1.161 0.007 1 290 37 37 THR C C 177.179 0.000 1 291 37 37 THR CA C 62.791 0.209 1 292 37 37 THR CB C 69.712 0.161 1 293 37 37 THR CG2 C 21.237 0.151 1 294 37 37 THR N N 110.804 0.087 1 295 38 38 GLY H H 8.195 0.002 1 296 38 38 GLY HA2 H 3.948 0.006 2 297 38 38 GLY HA3 H 3.948 0.006 2 298 38 38 GLY C C 175.821 0.000 1 299 38 38 GLY CA C 45.403 0.083 1 300 38 38 GLY N N 110.842 0.091 1 301 39 39 GLU H H 7.953 0.003 1 302 39 39 GLU HA H 4.238 0.017 1 303 39 39 GLU HB2 H 1.910 0.036 2 304 39 39 GLU HB3 H 1.910 0.036 2 305 39 39 GLU HG2 H 2.201 0.016 2 306 39 39 GLU HG3 H 2.201 0.016 2 307 39 39 GLU C C 175.390 0.000 1 308 39 39 GLU CA C 56.572 0.095 1 309 39 39 GLU CB C 30.746 0.091 1 310 39 39 GLU CG C 36.586 0.050 1 311 39 39 GLU N N 120.441 0.037 1 312 40 40 LYS H H 8.321 0.013 1 313 40 40 LYS HA H 4.534 0.001 1 314 40 40 LYS HB2 H 1.734 0.003 2 315 40 40 LYS HB3 H 1.734 0.003 2 316 40 40 LYS HG2 H 1.424 0.006 2 317 40 40 LYS HG3 H 1.424 0.006 2 318 40 40 LYS HD2 H 1.636 0.002 2 319 40 40 LYS HD3 H 1.636 0.002 2 320 40 40 LYS HE2 H 2.963 0.005 2 321 40 40 LYS HE3 H 2.963 0.005 2 322 40 40 LYS C C 174.124 0.000 1 323 40 40 LYS CA C 54.236 0.100 1 324 40 40 LYS CB C 32.769 0.056 1 325 40 40 LYS CG C 24.535 0.054 1 326 40 40 LYS CD C 29.262 0.000 1 327 40 40 LYS CE C 42.635 0.000 1 328 40 40 LYS N N 123.624 0.039 1 329 41 41 PRO HA H 4.404 0.005 1 330 41 41 PRO HB2 H 1.815 0.013 1 331 41 41 PRO HB3 H 2.046 0.018 1 332 41 41 PRO HG2 H 1.879 0.012 2 333 41 41 PRO HG3 H 1.879 0.012 2 334 41 41 PRO HD2 H 3.715 0.016 2 335 41 41 PRO HD3 H 3.577 0.012 2 336 41 41 PRO C C 176.103 0.000 1 337 41 41 PRO CA C 63.174 0.127 1 338 41 41 PRO CB C 32.306 0.107 1 339 41 41 PRO CG C 27.267 0.054 1 340 41 41 PRO CD C 50.715 0.027 1 341 42 42 LEU H H 8.293 0.003 1 342 42 42 LEU HA H 4.381 0.005 1 343 42 42 LEU HB2 H 1.804 0.007 1 344 42 42 LEU HB3 H 1.323 0.011 1 345 42 42 LEU HG H 1.633 0.005 1 346 42 42 LEU HD1 H 0.690 0.000 2 347 42 42 LEU HD2 H 0.690 0.000 2 348 42 42 LEU CA C 54.626 0.085 1 349 42 42 LEU CB C 42.719 0.086 1 350 42 42 LEU CG C 27.292 0.200 1 351 42 42 LEU CD1 C 25.771 0.038 1 352 42 42 LEU CD2 C 23.217 0.047 1 353 42 42 LEU N N 122.177 0.024 1 354 43 43 GLN H H 8.180 0.003 1 355 43 43 GLN HA H 5.181 0.007 1 356 43 43 GLN HB2 H 1.741 0.000 2 357 43 43 GLN HB3 H 1.741 0.000 2 358 43 43 GLN HG2 H 2.019 0.008 2 359 43 43 GLN HG3 H 2.019 0.008 2 360 43 43 GLN HE21 H 7.447 0.000 2 361 43 43 GLN HE22 H 6.736 0.004 2 362 43 43 GLN C C 176.325 0.000 1 363 43 43 GLN CA C 53.898 0.085 1 364 43 43 GLN CB C 32.969 0.134 1 365 43 43 GLN CG C 33.935 0.130 1 366 43 43 GLN N N 119.188 0.058 1 367 43 43 GLN NE2 N 111.578 0.081 1 368 44 44 CYS H H 9.299 0.008 1 369 44 44 CYS HA H 4.453 0.025 1 370 44 44 CYS HB2 H 3.352 0.008 2 371 44 44 CYS HB3 H 2.839 0.014 2 372 44 44 CYS C C 175.677 0.000 1 373 44 44 CYS CA C 59.437 0.203 1 374 44 44 CYS CB C 30.721 0.123 1 375 44 44 CYS N N 127.346 0.079 1 376 45 45 GLU H H 9.602 0.006 1 377 45 45 GLU HA H 4.178 0.004 1 378 45 45 GLU HB2 H 2.160 0.003 2 379 45 45 GLU HB3 H 2.160 0.003 2 380 45 45 GLU HG2 H 2.341 0.007 2 381 45 45 GLU HG3 H 2.341 0.007 2 382 45 45 GLU C C 174.655 0.000 1 383 45 45 GLU CA C 58.342 0.100 1 384 45 45 GLU CB C 29.819 0.116 1 385 45 45 GLU CG C 36.550 0.000 1 386 45 45 GLU N N 131.846 0.075 1 387 46 46 ILE H H 8.973 0.003 1 388 46 46 ILE HA H 3.840 0.009 1 389 46 46 ILE HB H 1.113 0.009 1 390 46 46 ILE HG12 H 1.257 0.008 2 391 46 46 ILE HG13 H 0.921 0.015 2 392 46 46 ILE HG2 H 0.275 0.013 1 393 46 46 ILE HD1 H 0.486 0.006 1 394 46 46 ILE C C 177.404 0.000 1 395 46 46 ILE CA C 63.494 0.112 1 396 46 46 ILE CB C 38.461 0.110 1 397 46 46 ILE CG1 C 28.109 0.077 1 398 46 46 ILE CG2 C 16.876 0.099 1 399 46 46 ILE CD1 C 12.345 0.087 1 400 46 46 ILE N N 121.898 0.021 1 401 47 47 CYS H H 8.432 0.009 1 402 47 47 CYS HA H 5.231 0.007 1 403 47 47 CYS HB2 H 3.495 0.011 2 404 47 47 CYS HB3 H 2.716 0.021 2 405 47 47 CYS C C 176.087 0.000 1 406 47 47 CYS CA C 58.455 0.095 1 407 47 47 CYS CB C 33.590 0.086 1 408 47 47 CYS N N 117.274 0.089 1 409 48 48 GLY H H 8.016 0.009 1 410 48 48 GLY HA2 H 3.745 0.014 1 411 48 48 GLY HA3 H 4.269 0.011 1 412 48 48 GLY C C 177.177 0.000 1 413 48 48 GLY CA C 46.253 0.097 1 414 48 48 GLY N N 112.655 0.148 1 415 49 49 PHE H H 8.333 0.007 1 416 49 49 PHE HA H 4.272 0.022 1 417 49 49 PHE HB2 H 3.048 0.009 2 418 49 49 PHE HB3 H 1.997 0.031 2 419 49 49 PHE HD1 H 6.647 0.007 1 420 49 49 PHE HD2 H 6.647 0.007 1 421 49 49 PHE C C 176.313 0.000 1 422 49 49 PHE CA C 59.750 0.084 1 423 49 49 PHE CB C 41.278 0.154 1 424 49 49 PHE CD2 C 131.094 0.023 1 425 49 49 PHE N N 125.000 0.029 1 426 50 50 THR H H 7.336 0.013 1 427 50 50 THR HA H 5.150 0.012 1 428 50 50 THR HB H 3.849 0.007 1 429 50 50 THR HG2 H 1.064 0.011 1 430 50 50 THR C C 173.480 0.000 1 431 50 50 THR CA C 59.186 0.087 1 432 50 50 THR CB C 71.954 0.116 1 433 50 50 THR CG2 C 21.318 0.153 1 434 50 50 THR N N 118.297 0.064 1 435 51 51 CYS H H 8.318 0.004 1 436 51 51 CYS HA H 4.540 0.005 1 437 51 51 CYS HB2 H 2.983 0.002 2 438 51 51 CYS HB3 H 2.983 0.002 2 439 51 51 CYS C C 173.381 0.000 1 440 51 51 CYS CA C 56.305 0.011 1 441 51 51 CYS CB C 30.578 0.194 1 442 51 51 CYS N N 115.101 0.062 1 443 52 52 ARG HA H 4.566 0.007 1 444 52 52 ARG HB2 H 1.972 0.006 2 445 52 52 ARG HB3 H 1.729 0.007 2 446 52 52 ARG HG2 H 1.592 0.021 2 447 52 52 ARG HG3 H 1.592 0.021 2 448 52 52 ARG HD2 H 3.128 0.010 2 449 52 52 ARG HD3 H 3.128 0.010 2 450 52 52 ARG C C 172.494 0.000 1 451 52 52 ARG CA C 56.923 0.103 1 452 52 52 ARG CB C 31.891 0.044 1 453 52 52 ARG CG C 27.828 0.047 1 454 52 52 ARG CD C 43.260 0.156 1 455 53 53 GLN H H 7.649 0.007 1 456 53 53 GLN HA H 4.719 0.019 1 457 53 53 GLN HB2 H 2.150 0.000 2 458 53 53 GLN HB3 H 2.150 0.000 2 459 53 53 GLN HG2 H 2.404 0.006 2 460 53 53 GLN HG3 H 2.404 0.006 2 461 53 53 GLN HE21 H 7.522 0.000 2 462 53 53 GLN HE22 H 6.913 0.003 2 463 53 53 GLN CA C 54.637 0.111 1 464 53 53 GLN CB C 30.904 0.141 1 465 53 53 GLN CG C 33.834 0.060 1 466 53 53 GLN N N 115.534 0.061 1 467 53 53 GLN NE2 N 111.718 0.050 1 468 54 54 LYS H H 9.132 0.008 1 469 54 54 LYS HA H 3.771 0.006 1 470 54 54 LYS HB2 H 1.858 0.012 2 471 54 54 LYS HB3 H 1.858 0.012 2 472 54 54 LYS HG2 H 1.491 0.006 2 473 54 54 LYS HG3 H 1.491 0.006 2 474 54 54 LYS HD2 H 1.721 0.012 2 475 54 54 LYS HD3 H 1.721 0.012 2 476 54 54 LYS HE2 H 3.021 0.018 2 477 54 54 LYS HE3 H 3.021 0.018 2 478 54 54 LYS C C 176.035 0.000 1 479 54 54 LYS CA C 59.833 0.098 1 480 54 54 LYS CB C 32.087 0.114 1 481 54 54 LYS CG C 25.037 0.021 1 482 54 54 LYS CD C 29.137 0.041 1 483 54 54 LYS CE C 42.175 0.072 1 484 54 54 LYS N N 127.065 0.054 1 485 55 55 ALA H H 9.016 0.004 1 486 55 55 ALA HA H 4.135 0.011 1 487 55 55 ALA HB H 1.392 0.005 1 488 55 55 ALA C C 176.728 0.000 1 489 55 55 ALA CA C 55.456 0.027 1 490 55 55 ALA CB C 18.224 0.014 1 491 55 55 ALA N N 120.230 0.050 1 492 56 56 SER H H 7.097 0.013 1 493 56 56 SER HA H 4.509 0.005 1 494 56 56 SER HB2 H 4.189 0.043 2 495 56 56 SER HB3 H 4.189 0.043 2 496 56 56 SER C C 178.309 0.000 1 497 56 56 SER CA C 61.172 0.150 1 498 56 56 SER CB C 62.925 0.196 1 499 56 56 SER N N 112.225 0.151 1 500 57 57 LEU H H 7.667 0.011 1 501 57 57 LEU HA H 4.327 0.008 1 502 57 57 LEU HB2 H 2.083 0.009 2 503 57 57 LEU HB3 H 1.312 0.011 2 504 57 57 LEU HG H 1.755 0.021 1 505 57 57 LEU HD1 H 0.954 0.007 2 506 57 57 LEU HD2 H 0.944 0.011 2 507 57 57 LEU C C 180.642 0.000 1 508 57 57 LEU CA C 58.038 0.092 1 509 57 57 LEU CB C 41.443 0.097 1 510 57 57 LEU CG C 27.172 0.090 1 511 57 57 LEU CD1 C 26.520 0.087 1 512 57 57 LEU CD2 C 22.703 0.045 1 513 57 57 LEU N N 126.317 0.104 1 514 58 58 ASN H H 8.533 0.005 1 515 58 58 ASN HA H 4.364 0.016 1 516 58 58 ASN HB2 H 2.826 0.012 2 517 58 58 ASN HB3 H 2.826 0.012 2 518 58 58 ASN HD21 H 7.564 0.001 2 519 58 58 ASN HD22 H 6.829 0.001 2 520 58 58 ASN C C 176.770 0.000 1 521 58 58 ASN CA C 56.457 0.174 1 522 58 58 ASN CB C 37.852 0.071 1 523 58 58 ASN N N 118.325 0.067 1 524 58 58 ASN ND2 N 110.513 0.053 1 525 59 59 TRP H H 7.914 0.012 1 526 59 59 TRP HA H 4.349 0.012 1 527 59 59 TRP HB2 H 3.399 0.007 2 528 59 59 TRP HB3 H 3.399 0.007 2 529 59 59 TRP HD1 H 7.276 0.031 1 530 59 59 TRP HE1 H 10.084 0.004 1 531 59 59 TRP HE3 H 7.691 0.002 1 532 59 59 TRP HZ2 H 7.470 0.001 1 533 59 59 TRP HZ3 H 7.129 0.001 1 534 59 59 TRP HH2 H 7.206 0.000 1 535 59 59 TRP C C 178.160 0.000 1 536 59 59 TRP CA C 60.432 0.102 1 537 59 59 TRP CB C 29.304 0.114 1 538 59 59 TRP CD1 C 126.900 0.018 1 539 59 59 TRP CE3 C 120.458 0.018 1 540 59 59 TRP CZ2 C 114.494 0.113 1 541 59 59 TRP CZ3 C 121.487 0.000 1 542 59 59 TRP CH2 C 124.141 0.000 1 543 59 59 TRP N N 119.802 0.039 1 544 59 59 TRP NE1 N 129.150 0.000 1 545 60 60 HIS H H 8.131 0.012 1 546 60 60 HIS HA H 3.675 0.012 1 547 60 60 HIS HB2 H 3.451 0.028 2 548 60 60 HIS HB3 H 2.785 0.057 2 549 60 60 HIS HD2 H 7.071 0.003 1 550 60 60 HIS C C 174.721 0.000 1 551 60 60 HIS CA C 60.038 0.101 1 552 60 60 HIS CB C 28.143 0.049 1 553 60 60 HIS CD2 C 126.438 0.040 1 554 60 60 HIS N N 119.175 0.036 1 555 61 61 MET H H 8.448 0.005 1 556 61 61 MET HA H 4.127 0.016 1 557 61 61 MET HB2 H 2.219 0.012 2 558 61 61 MET HB3 H 2.219 0.012 2 559 61 61 MET HG2 H 3.042 0.004 2 560 61 61 MET HG3 H 3.042 0.004 2 561 61 61 MET C C 178.337 0.000 1 562 61 61 MET CA C 57.177 0.077 1 563 61 61 MET CB C 30.085 0.056 1 564 61 61 MET CG C 31.699 0.043 1 565 61 61 MET N N 114.602 0.093 1 566 62 62 LYS H H 7.285 0.021 1 567 62 62 LYS HA H 3.998 0.002 1 568 62 62 LYS HB2 H 1.302 0.000 2 569 62 62 LYS HB3 H 1.302 0.000 2 570 62 62 LYS HG2 H 1.482 0.002 2 571 62 62 LYS HG3 H 1.482 0.002 2 572 62 62 LYS HD2 H 1.474 0.004 2 573 62 62 LYS HD3 H 1.474 0.004 2 574 62 62 LYS HE2 H 2.785 0.011 2 575 62 62 LYS HE3 H 2.785 0.011 2 576 62 62 LYS C C 176.716 0.000 1 577 62 62 LYS CA C 58.512 0.131 1 578 62 62 LYS CB C 31.694 0.056 1 579 62 62 LYS CG C 24.801 0.034 1 580 62 62 LYS CD C 28.699 0.107 1 581 62 62 LYS CE C 42.190 0.004 1 582 62 62 LYS N N 118.858 0.083 1 583 63 63 LYS H H 7.516 0.011 1 584 63 63 LYS HA H 3.793 0.006 1 585 63 63 LYS HB2 H 1.210 0.008 2 586 63 63 LYS HB3 H 1.210 0.008 2 587 63 63 LYS HG2 H 0.928 0.008 2 588 63 63 LYS HG3 H 0.928 0.008 2 589 63 63 LYS HD2 H 1.221 0.006 2 590 63 63 LYS HD3 H 1.221 0.006 2 591 63 63 LYS HE2 H 2.664 0.006 2 592 63 63 LYS HE3 H 2.664 0.006 2 593 63 63 LYS C C 179.150 0.000 1 594 63 63 LYS CA C 57.827 0.081 1 595 63 63 LYS CB C 31.272 0.069 1 596 63 63 LYS CG C 24.393 0.054 1 597 63 63 LYS CD C 29.006 0.055 1 598 63 63 LYS CE C 41.945 0.124 1 599 63 63 LYS N N 117.683 0.041 1 600 64 64 HIS H H 7.155 0.020 1 601 64 64 HIS HA H 4.708 0.015 1 602 64 64 HIS HB2 H 3.152 0.027 2 603 64 64 HIS HB3 H 3.152 0.027 2 604 64 64 HIS HD2 H 6.844 0.004 1 605 64 64 HIS C C 178.727 0.000 1 606 64 64 HIS CA C 55.628 0.231 1 607 64 64 HIS CB C 28.782 0.081 1 608 64 64 HIS CD2 C 127.313 0.009 1 609 64 64 HIS N N 115.200 0.111 1 610 65 65 ASP H H 7.653 0.010 1 611 65 65 ASP HA H 4.503 0.004 1 612 65 65 ASP HB2 H 2.668 0.010 2 613 65 65 ASP HB3 H 2.668 0.010 2 614 65 65 ASP C C 177.648 0.000 1 615 65 65 ASP CA C 55.296 0.084 1 616 65 65 ASP CB C 41.122 0.108 1 617 65 65 ASP N N 120.441 0.062 1 618 66 66 ALA H H 8.088 0.008 1 619 66 66 ALA HA H 4.141 0.003 1 620 66 66 ALA HB H 1.351 0.010 1 621 66 66 ALA C C 175.172 0.000 1 622 66 66 ALA CA C 53.693 0.148 1 623 66 66 ALA CB C 19.049 0.109 1 624 66 66 ALA N N 123.184 0.093 1 625 67 67 ASP H H 7.999 0.011 1 626 67 67 ASP HA H 4.175 0.008 1 627 67 67 ASP HB2 H 2.561 0.005 2 628 67 67 ASP HB3 H 2.561 0.005 2 629 67 67 ASP C C 176.687 0.000 1 630 67 67 ASP CA C 54.842 0.104 1 631 67 67 ASP CB C 40.957 0.088 1 632 67 67 ASP N N 117.608 0.047 1 633 68 68 SER H H 7.797 0.006 1 634 68 68 SER HA H 4.145 0.006 1 635 68 68 SER HB2 H 3.631 0.006 2 636 68 68 SER HB3 H 3.631 0.006 2 637 68 68 SER C C 178.056 0.000 1 638 68 68 SER CA C 59.397 0.073 1 639 68 68 SER CB C 63.682 0.162 1 640 68 68 SER N N 114.794 0.094 1 641 69 69 PHE H H 7.850 0.004 1 642 69 69 PHE HA H 4.474 0.007 1 643 69 69 PHE HB2 H 2.957 0.012 2 644 69 69 PHE HB3 H 2.957 0.012 2 645 69 69 PHE HD1 H 7.053 0.001 1 646 69 69 PHE HD2 H 7.053 0.001 1 647 69 69 PHE HE1 H 7.223 0.002 1 648 69 69 PHE HE2 H 7.223 0.002 1 649 69 69 PHE C C 176.959 0.000 1 650 69 69 PHE CA C 58.048 0.077 1 651 69 69 PHE CB C 39.353 0.092 1 652 69 69 PHE CD1 C 131.284 0.010 1 653 69 69 PHE CE1 C 131.010 0.033 1 654 69 69 PHE N N 120.277 0.043 1 655 70 70 TYR H H 7.818 0.004 1 656 70 70 TYR HA H 4.494 0.082 1 657 70 70 TYR HB2 H 2.896 0.023 2 658 70 70 TYR HB3 H 2.896 0.023 2 659 70 70 TYR HD1 H 6.843 0.001 1 660 70 70 TYR HD2 H 6.843 0.001 1 661 70 70 TYR HE1 H 6.743 0.000 1 662 70 70 TYR HE2 H 6.743 0.000 1 663 70 70 TYR C C 174.330 0.000 1 664 70 70 TYR CA C 56.491 0.051 1 665 70 70 TYR CB C 37.727 0.102 1 666 70 70 TYR CD2 C 131.584 0.012 1 667 70 70 TYR CE2 C 117.968 0.021 1 668 70 70 TYR N N 121.023 0.049 1 669 71 71 GLN H H 8.352 0.006 1 670 71 71 GLN HA H 4.085 0.006 1 671 71 71 GLN HB2 H 1.585 0.001 2 672 71 71 GLN HB3 H 1.585 0.001 2 673 71 71 GLN HG2 H 2.010 0.006 2 674 71 71 GLN HG3 H 2.010 0.006 2 675 71 71 GLN HE21 H 7.387 0.000 2 676 71 71 GLN HE22 H 6.800 0.001 2 677 71 71 GLN C C 175.830 0.000 1 678 71 71 GLN CA C 56.485 0.079 1 679 71 71 GLN CB C 30.291 0.103 1 680 71 71 GLN CG C 34.077 0.078 1 681 71 71 GLN N N 119.046 0.101 1 682 71 71 GLN NE2 N 112.054 0.030 1 683 72 72 PHE H H 7.901 0.009 1 684 72 72 PHE HA H 4.850 0.003 1 685 72 72 PHE HB2 H 3.124 0.010 2 686 72 72 PHE HB3 H 2.657 0.011 2 687 72 72 PHE HD1 H 7.126 0.005 1 688 72 72 PHE HD2 H 7.126 0.005 1 689 72 72 PHE HE1 H 7.403 0.006 1 690 72 72 PHE HE2 H 7.403 0.006 1 691 72 72 PHE C C 176.323 0.000 1 692 72 72 PHE CA C 57.157 0.111 1 693 72 72 PHE CB C 41.106 0.101 1 694 72 72 PHE CD2 C 131.484 0.030 1 695 72 72 PHE CE2 C 131.281 0.035 1 696 72 72 PHE N N 117.779 0.065 1 697 73 73 SER H H 8.744 0.007 1 698 73 73 SER HA H 5.469 0.006 1 699 73 73 SER HB2 H 3.587 0.006 2 700 73 73 SER HB3 H 3.587 0.006 2 701 73 73 SER C C 175.151 0.000 1 702 73 73 SER CA C 57.026 0.105 1 703 73 73 SER CB C 65.963 0.142 1 704 73 73 SER N N 114.707 0.103 1 705 74 74 CYS H H 9.154 0.014 1 706 74 74 CYS HA H 4.391 0.004 1 707 74 74 CYS HB2 H 2.844 0.007 1 708 74 74 CYS HB3 H 3.370 0.010 1 709 74 74 CYS C C 174.848 0.000 1 710 74 74 CYS CA C 59.743 0.077 1 711 74 74 CYS CB C 30.581 0.056 1 712 74 74 CYS N N 124.143 0.068 1 713 75 75 ASN HA H 4.501 0.002 1 714 75 75 ASN HB2 H 2.919 0.009 2 715 75 75 ASN HB3 H 2.919 0.009 2 716 75 75 ASN HD21 H 7.619 0.001 2 717 75 75 ASN HD22 H 6.956 0.004 2 718 75 75 ASN C C 173.664 0.000 1 719 75 75 ASN CA C 55.316 0.070 1 720 75 75 ASN CB C 36.774 0.075 1 721 75 75 ASN ND2 N 113.321 0.057 1 722 76 76 ILE H H 8.921 0.008 1 723 76 76 ILE HA H 3.908 0.004 1 724 76 76 ILE HB H 1.034 0.014 1 725 76 76 ILE HG12 H 1.296 0.009 2 726 76 76 ILE HG13 H 1.029 0.007 2 727 76 76 ILE HG2 H 0.316 0.014 1 728 76 76 ILE HD1 H 0.618 0.013 1 729 76 76 ILE CA C 63.223 0.103 1 730 76 76 ILE CB C 38.269 0.099 1 731 76 76 ILE CG1 C 27.593 0.111 1 732 76 76 ILE CG2 C 16.700 0.084 1 733 76 76 ILE CD1 C 12.363 0.043 1 734 76 76 ILE N N 123.143 0.088 1 735 77 77 CYS H H 8.243 0.013 1 736 77 77 CYS HA H 5.159 0.004 1 737 77 77 CYS HB2 H 3.489 0.006 2 738 77 77 CYS HB3 H 2.902 0.007 2 739 77 77 CYS C C 174.401 0.000 1 740 77 77 CYS CA C 58.394 0.149 1 741 77 77 CYS CB C 32.743 0.069 1 742 77 77 CYS N N 116.298 0.095 1 743 78 78 GLY H H 8.060 0.025 1 744 78 78 GLY HA2 H 3.869 0.005 1 745 78 78 GLY HA3 H 4.216 0.007 1 746 78 78 GLY C C 176.862 0.000 1 747 78 78 GLY CA C 46.321 0.081 1 748 78 78 GLY N N 113.607 0.118 1 749 79 79 LYS H H 7.977 0.006 1 750 79 79 LYS HA H 3.950 0.006 1 751 79 79 LYS HB2 H 1.565 0.010 2 752 79 79 LYS HB3 H 1.201 0.016 2 753 79 79 LYS HG2 H 1.335 0.018 2 754 79 79 LYS HG3 H 0.927 0.010 2 755 79 79 LYS HD2 H 1.450 0.000 2 756 79 79 LYS HD3 H 1.450 0.000 2 757 79 79 LYS HE2 H 2.818 0.031 2 758 79 79 LYS HE3 H 2.818 0.031 2 759 79 79 LYS C C 176.484 0.000 1 760 79 79 LYS CA C 58.342 0.072 1 761 79 79 LYS CB C 33.770 0.070 1 762 79 79 LYS CG C 25.982 0.080 1 763 79 79 LYS CD C 29.393 0.138 1 764 79 79 LYS CE C 42.287 0.177 1 765 79 79 LYS N N 123.134 0.104 1 766 80 80 LYS H H 7.918 0.009 1 767 80 80 LYS HA H 4.884 0.010 1 768 80 80 LYS HB2 H 1.576 0.003 2 769 80 80 LYS HB3 H 1.576 0.003 2 770 80 80 LYS HG2 H 1.221 0.000 2 771 80 80 LYS HG3 H 1.221 0.000 2 772 80 80 LYS HD2 H 1.505 0.018 2 773 80 80 LYS HD3 H 1.505 0.018 2 774 80 80 LYS HE2 H 2.864 0.004 2 775 80 80 LYS HE3 H 2.864 0.004 2 776 80 80 LYS C C 173.961 0.000 1 777 80 80 LYS CA C 55.524 0.117 1 778 80 80 LYS CB C 35.024 0.064 1 779 80 80 LYS CG C 25.289 0.098 1 780 80 80 LYS CD C 29.121 0.072 1 781 80 80 LYS CE C 42.340 0.097 1 782 80 80 LYS N N 121.440 0.063 1 783 81 81 PHE H H 8.725 0.007 1 784 81 81 PHE HA H 4.598 0.023 1 785 81 81 PHE HB2 H 3.197 0.008 2 786 81 81 PHE HB3 H 2.435 0.011 2 787 81 81 PHE HD1 H 7.081 0.030 1 788 81 81 PHE HD2 H 7.081 0.030 1 789 81 81 PHE HE1 H 6.795 0.003 1 790 81 81 PHE HE2 H 6.795 0.003 1 791 81 81 PHE C C 174.541 0.000 1 792 81 81 PHE CA C 57.359 0.105 1 793 81 81 PHE CB C 44.738 0.100 1 794 81 81 PHE CD2 C 132.259 0.018 1 795 81 81 PHE CE2 C 129.902 0.074 1 796 81 81 PHE N N 116.724 0.065 1 797 82 82 GLU H H 8.775 0.009 1 798 82 82 GLU HA H 4.155 0.018 1 799 82 82 GLU HB2 H 1.682 0.005 2 800 82 82 GLU HB3 H 1.682 0.005 2 801 82 82 GLU HG2 H 2.165 0.006 2 802 82 82 GLU HG3 H 2.165 0.006 2 803 82 82 GLU C C 175.832 0.000 1 804 82 82 GLU CA C 57.900 0.119 1 805 82 82 GLU CB C 30.829 0.144 1 806 82 82 GLU CG C 36.633 0.032 1 807 82 82 GLU N N 120.474 0.066 1 808 83 83 LYS H H 7.547 0.010 1 809 83 83 LYS HA H 4.607 0.021 1 810 83 83 LYS HB2 H 1.884 0.018 2 811 83 83 LYS HB3 H 1.884 0.018 2 812 83 83 LYS HG2 H 1.395 0.012 2 813 83 83 LYS HG3 H 1.395 0.012 2 814 83 83 LYS HD2 H 1.661 0.027 2 815 83 83 LYS HD3 H 1.661 0.027 2 816 83 83 LYS HE2 H 2.956 0.003 2 817 83 83 LYS HE3 H 2.956 0.003 2 818 83 83 LYS C C 174.585 0.000 1 819 83 83 LYS CA C 54.369 0.092 1 820 83 83 LYS CB C 35.540 0.074 1 821 83 83 LYS CG C 24.865 0.037 1 822 83 83 LYS CD C 29.207 0.062 1 823 83 83 LYS CE C 42.328 0.048 1 824 83 83 LYS N N 114.607 0.089 1 825 84 84 LYS H H 8.162 0.008 1 826 84 84 LYS HA H 3.073 0.008 1 827 84 84 LYS HB2 H 1.311 0.013 2 828 84 84 LYS HB3 H 1.056 0.012 2 829 84 84 LYS HG2 H 1.029 0.020 2 830 84 84 LYS HG3 H 1.029 0.020 2 831 84 84 LYS HD2 H 1.509 0.010 2 832 84 84 LYS HD3 H 1.509 0.010 2 833 84 84 LYS HE2 H 2.868 0.003 2 834 84 84 LYS HE3 H 2.868 0.003 2 835 84 84 LYS C C 176.545 0.000 1 836 84 84 LYS CA C 59.680 0.148 1 837 84 84 LYS CB C 31.920 0.084 1 838 84 84 LYS CG C 24.595 0.042 1 839 84 84 LYS CD C 29.280 0.045 1 840 84 84 LYS CE C 42.164 0.010 1 841 84 84 LYS N N 124.921 0.057 1 842 85 85 ASP H H 8.682 0.004 1 843 85 85 ASP HA H 4.192 0.004 1 844 85 85 ASP HB2 H 2.507 0.000 2 845 85 85 ASP HB3 H 2.507 0.000 2 846 85 85 ASP C C 176.385 0.000 1 847 85 85 ASP CA C 56.789 0.098 1 848 85 85 ASP CB C 39.780 0.086 1 849 85 85 ASP N N 116.468 0.096 1 850 86 86 SER H H 7.200 0.010 1 851 86 86 SER HA H 4.183 0.003 1 852 86 86 SER HB2 H 3.910 0.009 2 853 86 86 SER HB3 H 3.910 0.009 2 854 86 86 SER C C 179.169 0.000 1 855 86 86 SER CA C 60.939 0.134 1 856 86 86 SER CB C 62.823 0.157 1 857 86 86 SER N N 114.601 0.070 1 858 87 87 VAL H H 7.216 0.007 1 859 87 87 VAL HA H 2.698 0.008 1 860 87 87 VAL HB H 2.102 0.008 1 861 87 87 VAL HG1 H 0.917 0.000 2 862 87 87 VAL HG2 H 0.917 0.000 2 863 87 87 VAL C C 178.806 0.000 1 864 87 87 VAL CA C 66.028 0.120 1 865 87 87 VAL CB C 31.461 0.075 1 866 87 87 VAL CG1 C 22.772 0.126 1 867 87 87 VAL CG2 C 21.601 0.159 1 868 87 87 VAL N N 122.546 0.044 1 869 88 88 VAL H H 7.190 0.008 1 870 88 88 VAL HA H 3.485 0.005 1 871 88 88 VAL HB H 2.051 0.010 1 872 88 88 VAL HG1 H 0.937 0.000 2 873 88 88 VAL HG2 H 0.937 0.000 2 874 88 88 VAL C C 176.208 0.000 1 875 88 88 VAL CA C 66.735 0.176 1 876 88 88 VAL CB C 31.948 0.073 1 877 88 88 VAL CG1 C 22.261 0.106 1 878 88 88 VAL CG2 C 20.802 0.139 1 879 88 88 VAL N N 120.424 0.062 1 880 89 89 ALA H H 7.420 0.008 1 881 89 89 ALA HA H 4.129 0.005 1 882 89 89 ALA HB H 1.376 0.022 1 883 89 89 ALA C C 177.109 0.000 1 884 89 89 ALA CA C 54.855 0.081 1 885 89 89 ALA CB C 18.270 0.058 1 886 89 89 ALA N N 121.639 0.101 1 887 90 90 HIS H H 7.649 0.010 1 888 90 90 HIS HA H 4.374 0.006 1 889 90 90 HIS HB2 H 3.031 0.033 2 890 90 90 HIS HB3 H 3.031 0.033 2 891 90 90 HIS HD2 H 7.119 0.004 1 892 90 90 HIS C C 178.873 0.000 1 893 90 90 HIS CA C 58.794 0.128 1 894 90 90 HIS CB C 28.238 0.038 1 895 90 90 HIS CD2 C 127.304 0.021 1 896 90 90 HIS N N 117.488 0.144 1 897 91 91 LYS H H 8.649 0.006 1 898 91 91 LYS HA H 3.579 0.015 1 899 91 91 LYS HB2 H 1.990 0.020 2 900 91 91 LYS HB3 H 1.990 0.020 2 901 91 91 LYS HG2 H 1.965 0.022 2 902 91 91 LYS HG3 H 1.673 0.005 2 903 91 91 LYS HD2 H 1.847 0.004 2 904 91 91 LYS HD3 H 1.847 0.004 2 905 91 91 LYS HE2 H 3.133 0.002 2 906 91 91 LYS HE3 H 3.133 0.002 2 907 91 91 LYS C C 179.933 0.000 1 908 91 91 LYS CA C 61.129 0.076 1 909 91 91 LYS CB C 32.205 0.066 1 910 91 91 LYS CG C 27.661 0.192 1 911 91 91 LYS CD C 30.154 0.048 1 912 91 91 LYS CE C 42.774 0.025 1 913 91 91 LYS N N 121.094 0.119 1 914 92 92 ALA H H 7.428 0.005 1 915 92 92 ALA HA H 4.015 0.008 1 916 92 92 ALA HB H 1.402 0.010 1 917 92 92 ALA C C 177.133 0.000 1 918 92 92 ALA CA C 54.565 0.148 1 919 92 92 ALA CB C 18.169 0.048 1 920 92 92 ALA N N 118.467 0.118 1 921 93 93 LYS H H 7.219 0.020 1 922 93 93 LYS HA H 4.179 0.005 1 923 93 93 LYS HB2 H 1.779 0.015 2 924 93 93 LYS HB3 H 1.779 0.015 2 925 93 93 LYS HG2 H 1.390 0.009 2 926 93 93 LYS HG3 H 1.390 0.009 2 927 93 93 LYS HD2 H 1.634 0.008 2 928 93 93 LYS HD3 H 1.634 0.008 2 929 93 93 LYS HE2 H 2.933 0.008 2 930 93 93 LYS HE3 H 2.933 0.008 2 931 93 93 LYS C C 177.854 0.000 1 932 93 93 LYS CA C 57.652 0.106 1 933 93 93 LYS CB C 33.860 0.066 1 934 93 93 LYS CG C 24.806 0.040 1 935 93 93 LYS CD C 28.956 0.040 1 936 93 93 LYS CE C 42.376 0.000 1 937 93 93 LYS N N 114.095 0.091 1 938 94 94 SER H H 8.363 0.006 1 939 94 94 SER HA H 4.237 0.006 1 940 94 94 SER HB2 H 3.031 0.007 1 941 94 94 SER HB3 H 2.360 0.007 1 942 94 94 SER C C 178.892 0.000 1 943 94 94 SER CA C 60.570 0.114 1 944 94 94 SER CB C 63.273 0.141 1 945 94 94 SER N N 111.984 0.118 1 946 95 95 HIS H H 7.737 0.008 1 947 95 95 HIS HA H 5.415 0.008 1 948 95 95 HIS HB2 H 3.120 0.014 2 949 95 95 HIS HB3 H 3.120 0.014 2 950 95 95 HIS HD2 H 6.561 0.002 1 951 95 95 HIS C C 178.479 0.000 1 952 95 95 HIS CA C 51.725 0.092 1 953 95 95 HIS CB C 29.033 0.117 1 954 95 95 HIS CD2 C 127.666 0.020 1 955 95 95 HIS N N 117.264 0.085 1 956 96 96 PRO HA H 4.352 0.003 1 957 96 96 PRO HB2 H 2.263 0.009 2 958 96 96 PRO HB3 H 1.968 0.006 2 959 96 96 PRO HG2 H 1.918 0.009 2 960 96 96 PRO HG3 H 1.918 0.009 2 961 96 96 PRO HD2 H 3.515 0.011 1 962 96 96 PRO HD3 H 3.148 0.013 1 963 96 96 PRO C C 173.266 0.000 1 964 96 96 PRO CA C 64.304 0.148 1 965 96 96 PRO CB C 31.996 0.063 1 966 96 96 PRO CG C 27.417 0.050 1 967 96 96 PRO CD C 50.501 0.061 1 968 97 97 GLU H H 8.950 0.006 1 969 97 97 GLU HA H 4.298 0.009 1 970 97 97 GLU HB2 H 2.001 0.038 2 971 97 97 GLU HB3 H 2.001 0.038 2 972 97 97 GLU HG2 H 2.268 0.012 2 973 97 97 GLU HG3 H 2.268 0.012 2 974 97 97 GLU CA C 56.891 0.102 1 975 97 97 GLU CB C 29.746 0.090 1 976 97 97 GLU CG C 36.431 0.020 1 977 97 97 GLU N N 120.763 0.031 1 978 98 98 VAL H H 7.566 0.005 1 979 98 98 VAL HA H 4.015 0.004 1 980 98 98 VAL HB H 2.078 0.006 1 981 98 98 VAL HG1 H 0.877 0.013 2 982 98 98 VAL HG2 H 0.869 0.004 2 983 98 98 VAL C C 177.076 0.000 1 984 98 98 VAL CA C 63.965 0.132 1 985 98 98 VAL CB C 33.122 0.081 1 986 98 98 VAL CG1 C 21.762 0.065 1 987 98 98 VAL CG2 C 20.447 0.070 1 988 98 98 VAL N N 124.794 0.094 1 stop_ save_ save_C12E5_RDC _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $C12E5 $NC_sample 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 _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 13 ASP N 13 ASP H -7.746 ? ? . . 1.5 DNH 14 TYR N 14 TYR H -10.180 ? ? . . 1.5 DNH 15 ILE N 15 ILE H -7.704 ? ? . . 1.5 DNH 16 CYS N 16 CYS H -5.839 ? ? . . 1.5 DNH 17 GLU N 17 GLU H -5.721 ? ? . . 1.5 DNH 18 TYR N 18 TYR H -9.646 ? ? . . 1.5 DNH 19 CYS N 19 CYS H -9.094 ? ? . . 1.5 DNH 20 ALA N 20 ALA H -6.683 ? ? . . 1.5 DNH 21 ARG N 21 ARG H 4.972 ? ? . . 1.5 DNH 22 ALA N 22 ALA H -8.785 ? ? . . 1.5 DNH 23 PHE N 23 PHE H -8.447 ? ? . . 1.5 DNH 24 LYS N 24 LYS H -4.057 ? ? . . 1.5 DNH 25 SER N 25 SER H 7.506 ? ? . . 1.5 DNH 26 SER N 26 SER H 11.734 ? ? . . 1.5 DNH 29 LEU N 29 LEU H 12.605 ? ? . . 1.5 DNH 30 ALA N 30 ALA H 11.476 ? ? . . 1.5 DNH 31 VAL N 31 VAL H 20.742 ? ? . . 1.5 DNH 32 HIS N 32 HIS H 18.374 ? ? . . 1.5 DNH 33 ARG N 33 ARG H 11.961 ? ? . . 1.5 DNH 34 MET N 34 MET H 7.531 ? ? . . 1.5 DNH 35 ILE N 35 ILE H 24.146 ? ? . . 1.5 DNH 36 HIS N 36 HIS H 8.718 ? ? . . 1.5 DNH 38 GLY N 38 GLY H 2.240 ? ? . . 1.5 DNH 39 GLU N 39 GLU H 7.300 ? ? . . 1.5 DNH 40 LYS N 40 LYS H -10.217 ? ? . . 1.5 DNH 42 LEU N 42 LEU H -10.056 ? ? . . 1.5 DNH 43 GLN N 43 GLN H -9.771 ? ? . . 1.5 DNH 44 CYS N 44 CYS H -6.405 ? ? . . 1.5 DNH 45 GLU N 45 GLU H -1.715 ? ? . . 1.5 DNH 46 ILE N 46 ILE H -8.573 ? ? . . 1.5 DNH 47 CYS N 47 CYS H -4.755 ? ? . . 1.5 DNH 48 GLY N 48 GLY H -5.768 ? ? . . 1.5 DNH 49 PHE N 49 PHE H 21.811 ? ? . . 1.5 DNH 50 THR N 50 THR H -8.589 ? ? . . 1.5 DNH 51 CYS N 51 CYS H -15.168 ? ? . . 1.5 DNH 53 GLN N 53 GLN H 2.983 ? ? . . 1.5 DNH 54 LYS N 54 LYS H 15.701 ? ? . . 1.5 DNH 55 ALA N 55 ALA H 19.863 ? ? . . 1.5 DNH 56 SER N 56 SER H 20.663 ? ? . . 1.5 DNH 57 LEU N 57 LEU H 14.529 ? ? . . 1.5 DNH 58 ASN N 58 ASN H 18.649 ? ? . . 1.5 DNH 59 TRP N 59 TRP H -1.072 ? ? . . 1.5 DNH 60 HIS N 60 HIS H 0.563 ? ? . . 1.5 DNH 61 MET N 61 MET H 17.064 ? ? . . 1.5 DNH 62 LYS N 62 LYS H 17.142 ? ? . . 1.5 DNH 63 LYS N 63 LYS H 25.901 ? ? . . 1.5 DNH 64 HIS N 64 HIS H 9.607 ? ? . . 1.5 DNH 65 ASP N 65 ASP H 0.757 ? ? . . 1.5 DNH 66 ALA N 66 ALA H 0.722 ? ? . . 1.5 DNH 67 ASP N 67 ASP H 2.877 ? ? . . 1.5 DNH 68 SER N 68 SER H 1.784 ? ? . . 1.5 DNH 69 PHE N 69 PHE H -2.871 ? ? . . 1.5 DNH 70 TYR N 70 TYR H -2.759 ? ? . . 1.5 DNH 71 GLN N 71 GLN H -5.682 ? ? . . 1.5 DNH 72 PHE N 72 PHE H -4.749 ? ? . . 1.5 DNH 73 SER N 73 SER H -4.174 ? ? . . 1.5 DNH 74 CYS N 74 CYS H 0.922 ? ? . . 1.5 DNH 76 ILE N 76 ILE H -8.194 ? ? . . 1.5 DNH 77 CYS N 77 CYS H -7.383 ? ? . . 1.5 DNH 78 GLY N 78 GLY H 1.198 ? ? . . 1.5 DNH 79 LYS N 79 LYS H 13.913 ? ? . . 1.5 DNH 80 LYS N 80 LYS H 4.131 ? ? . . 1.5 DNH 81 PHE N 81 PHE H -7.334 ? ? . . 1.5 DNH 82 GLU N 82 GLU H -8.012 ? ? . . 1.5 DNH 83 LYS N 83 LYS H -3.886 ? ? . . 1.5 DNH 84 LYS N 84 LYS H 0.367 ? ? . . 1.5 DNH 85 ASP N 85 ASP H 3.377 ? ? . . 1.5 DNH 86 SER N 86 SER H 9.833 ? ? . . 1.5 DNH 87 VAL N 87 VAL H -2.016 ? ? . . 1.5 DNH 88 VAL N 88 VAL H 2.875 ? ? . . 1.5 DNH 89 ALA N 89 ALA H 9.689 ? ? . . 1.5 DNH 90 HIS N 90 HIS H 5.609 ? ? . . 1.5 DNH 91 LYS N 91 LYS H -0.770 ? ? . . 1.5 DNH 92 ALA N 92 ALA H 4.768 ? ? . . 1.5 DNH 93 LYS N 93 LYS H 10.280 ? ? . . 1.5 DNH 94 SER N 94 SER H 0.416 ? ? . . 1.5 DNH 97 GLU N 97 GLU H -2.508 ? ? . . 1.5 DNH 98 VAL N 98 VAL H -1.042 ? ? . . 1.5 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_Polyacrylamide_Gel_RDC _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $Polyacrylamide_Gel $NC_sample 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 _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 12 ARG N 12 ARG H 3.309 ? ? . . 1.5 DNH 13 ASP N 13 ASP H 3.241 ? ? . . 1.5 DNH 14 TYR N 14 TYR H 3.099 ? ? . . 1.5 DNH 15 ILE N 15 ILE H 3.427 ? ? . . 1.5 DNH 16 CYS N 16 CYS H 2.084 ? ? . . 1.5 DNH 17 GLU N 17 GLU H 8.810 ? ? . . 1.5 DNH 18 TYR N 18 TYR H 5.478 ? ? . . 1.5 DNH 19 CYS N 19 CYS H 4.414 ? ? . . 1.5 DNH 20 ALA N 20 ALA H 0.316 ? ? . . 1.5 DNH 21 ARG N 21 ARG H -8.300 ? ? . . 1.5 DNH 22 ALA N 22 ALA H 2.222 ? ? . . 1.5 DNH 23 PHE N 23 PHE H 4.419 ? ? . . 1.5 DNH 25 SER N 25 SER H -3.669 ? ? . . 1.5 DNH 26 SER N 26 SER H -6.215 ? ? . . 1.5 DNH 28 ASN N 28 ASN H -8.957 ? ? . . 1.5 DNH 29 LEU N 29 LEU H -6.276 ? ? . . 1.5 DNH 30 ALA N 30 ALA H -5.608 ? ? . . 1.5 DNH 31 VAL N 31 VAL H -8.060 ? ? . . 1.5 DNH 32 HIS N 32 HIS H -9.175 ? ? . . 1.5 DNH 33 ARG N 33 ARG H -5.183 ? ? . . 1.5 DNH 34 MET N 34 MET H -1.910 ? ? . . 1.5 DNH 35 ILE N 35 ILE H -10.256 ? ? . . 1.5 DNH 36 HIS N 36 HIS H -3.881 ? ? . . 1.5 DNH 38 GLY N 38 GLY H -2.187 ? ? . . 1.5 DNH 39 GLU N 39 GLU H -2.968 ? ? . . 1.5 DNH 40 LYS N 40 LYS H 4.023 ? ? . . 1.5 DNH 42 LEU N 42 LEU H 5.569 ? ? . . 1.5 DNH 43 GLN N 43 GLN H 2.582 ? ? . . 1.5 DNH 44 CYS N 44 CYS H 2.483 ? ? . . 1.5 DNH 45 GLU N 45 GLU H 7.536 ? ? . . 1.5 DNH 46 ILE N 46 ILE H 8.083 ? ? . . 1.5 DNH 47 CYS N 47 CYS H 4.365 ? ? . . 1.5 DNH 48 GLY N 48 GLY H 0.888 ? ? . . 1.5 DNH 49 PHE N 49 PHE H -10.255 ? ? . . 1.5 DNH 50 THR N 50 THR H 3.045 ? ? . . 1.5 DNH 51 CYS N 51 CYS H 5.166 ? ? . . 1.5 DNH 53 GLN N 53 GLN H -3.504 ? ? . . 1.5 DNH 55 ALA N 55 ALA H -0.701 ? ? . . 1.5 DNH 56 SER N 56 SER H -9.762 ? ? . . 1.5 DNH 57 LEU N 57 LEU H -6.474 ? ? . . 1.5 DNH 58 ASN N 58 ASN H -7.004 ? ? . . 1.5 DNH 59 TRP N 59 TRP H -0.515 ? ? . . 1.5 DNH 60 HIS N 60 HIS H -8.644 ? ? . . 1.5 DNH 61 MET N 61 MET H -6.209 ? ? . . 1.5 DNH 62 LYS N 62 LYS H -2.931 ? ? . . 1.5 DNH 63 LYS N 63 LYS H -10.894 ? ? . . 1.5 DNH 64 HIS N 64 HIS H -5.609 ? ? . . 1.5 DNH 65 ASP N 65 ASP H 3.560 ? ? . . 1.5 DNH 66 ALA N 66 ALA H -2.963 ? ? . . 1.5 DNH 67 ASP N 67 ASP H -5.229 ? ? . . 1.5 DNH 68 SER N 68 SER H 0.405 ? ? . . 1.5 DNH 69 PHE N 69 PHE H -1.933 ? ? . . 1.5 DNH 70 TYR N 70 TYR H -5.785 ? ? . . 1.5 DNH 71 GLN N 71 GLN H 1.223 ? ? . . 1.5 DNH 72 PHE N 72 PHE H -0.227 ? ? . . 1.5 DNH 73 SER N 73 SER H -5.894 ? ? . . 1.5 DNH 74 CYS N 74 CYS H -3.218 ? ? . . 1.5 DNH 76 ILE N 76 ILE H 1.391 ? ? . . 1.5 DNH 77 CYS N 77 CYS H -2.243 ? ? . . 1.5 DNH 78 GLY N 78 GLY H -5.331 ? ? . . 1.5 DNH 79 LYS N 79 LYS H 8.954 ? ? . . 1.5 DNH 80 LYS N 80 LYS H -5.554 ? ? . . 1.5 DNH 81 PHE N 81 PHE H -5.186 ? ? . . 1.5 DNH 82 GLU N 82 GLU H -5.580 ? ? . . 1.5 DNH 83 LYS N 83 LYS H -2.906 ? ? . . 1.5 DNH 84 LYS N 84 LYS H 2.073 ? ? . . 1.5 DNH 85 ASP N 85 ASP H 5.018 ? ? . . 1.5 DNH 86 SER N 86 SER H 4.521 ? ? . . 1.5 DNH 87 VAL N 87 VAL H -0.949 ? ? . . 1.5 DNH 88 VAL N 88 VAL H 7.029 ? ? . . 1.5 DNH 89 ALA N 89 ALA H 10.423 ? ? . . 1.5 DNH 90 HIS N 90 HIS H 2.566 ? ? . . 1.5 DNH 91 LYS N 91 LYS H 0.701 ? ? . . 1.5 DNH 92 ALA N 92 ALA H 8.158 ? ? . . 1.5 DNH 93 LYS N 93 LYS H 7.370 ? ? . . 1.5 DNH 94 SER N 94 SER H 0.680 ? ? . . 1.5 DNH 95 HIS N 95 HIS H -1.449 ? ? . . 1.5 DNH 97 GLU N 97 GLU H -1.796 ? ? . . 1.5 DNH 98 VAL N 98 VAL H 2.857 ? ? . . 1.5 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_