data_16944 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g. ; _BMRB_accession_number 16944 _BMRB_flat_file_name bmr16944.str _Entry_type original _Submission_date 2010-05-21 _Accession_date 2010-05-21 _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 Mobley Charles K. . 2 Lee Hsiau-Wei . . 3 Lee Dan . . 4 Ciccosanti Colleen . . 5 Janjua Haleema . . 6 Acton Thomas B. . 7 Xiao Rong . . 8 Everrett John K. . 9 Montelione Gaetano T. . 10 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 282 "13C chemical shifts" 244 "15N chemical shifts" 61 "residual dipolar couplings" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-11-30 update author 'update RDC tables' 2010-06-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of CpR82G' _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 Mobley Charles K. . 2 Lee Hsiau-Wei . . 3 Montelione Gaetano T. . 4 Prestegard James H. . 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 CpR82G _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CpR82G $CpR82G 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_CpR82G _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CpR82G _Molecular_mass 12660.391 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MKTGIVNVSSSLNVRSSAST SSKVIGSLSGNTKVTIVGEE GAFYKIEYKGSHGYVAKEYI LEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 THR 4 GLY 5 ILE 6 VAL 7 ASN 8 VAL 9 SER 10 SER 11 SER 12 LEU 13 ASN 14 VAL 15 ARG 16 SER 17 SER 18 ALA 19 SER 20 THR 21 SER 22 SER 23 LYS 24 VAL 25 ILE 26 GLY 27 SER 28 LEU 29 SER 30 GLY 31 ASN 32 THR 33 LYS 34 VAL 35 THR 36 ILE 37 VAL 38 GLY 39 GLU 40 GLU 41 GLY 42 ALA 43 PHE 44 TYR 45 LYS 46 ILE 47 GLU 48 TYR 49 LYS 50 GLY 51 SER 52 HIS 53 GLY 54 TYR 55 VAL 56 ALA 57 LYS 58 GLU 59 TYR 60 ILE 61 LEU 62 GLU 63 HIS 64 HIS 65 HIS 66 HIS 67 HIS 68 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KYB "Solution Structure Of Cpr82g From Clostridium Perfringens. N Structural Genomics Consortium Target Cpr82g" 88.24 60 100.00 100.00 1.71e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CpR82G 'Clostridium perfringens' 1502 Bacteria . Clostridium perfringens 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 $CpR82G 'recombinant technology' . Escherichia coli . 'pET 21-23C' 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 $CpR82G 1.01 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CpR82G 0.98 mM 'U-5% 13C; U-100% 15N' 'sodium azide' 0.02 % 'natural abundance' DTT 100 mM 'natural abundance' 'Calcium Chloride' 5 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_1_Peg _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CpR82G 0.67 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.016 % 'natural abundance' DTT 81.73 mM 'natural abundance' 'Calcium Chloride' 4.09 mM 'natural abundance' 'sodium chloride' 81.73 mM 'natural abundance' MES 16.35 mM 'natural abundance' 'C12E5 PEG' 4 % 'natural abundance' Hexanol 1.25 % 'natural abundance' H2O 82.88 % 'natural abundance' D2O 17.12 % 'natural abundance' stop_ save_ save_sample_1_Gel _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CpR82G 0.92 mM 'natural abundance' 'sodium azide' 0.018 % 'natural abundance' DTT 91.67 mM 'natural abundance' 'Calcium Chloride' 4.58 mM 'natural abundance' 'sodium chloride' 91.67 mM 'natural abundance' MES 18.32 mM 'natural abundance' 'Positively Charged Compressed Polyacrylamide Gel' 7 % 'natural abundance' H2O 91.3 % 'natural abundance' D2O 8.7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1.5 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 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version 8.0.b17 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . 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 'With cold probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Withe cold probe' save_ ############################# # NMR applied experiments # ############################# save_3D_C(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_CT_28ms_delay_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT 28ms delay' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_CT_42ms_delay_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT 42ms delay' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_CT_56ms_delay_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC CT 56ms delay' _Sample_label $sample_2 save_ save_NH-J-modulation_14 _Saveframe_category NMR_applied_experiment _Experiment_name NH-J-modulation _Sample_label $sample_1_Peg save_ save_NH-J-modulation_15 _Saveframe_category NMR_applied_experiment _Experiment_name NH-J-modulation _Sample_label $sample_1_Gel save_ save_3D_HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_hbcbcgcdhdA_17 _Saveframe_category NMR_applied_experiment _Experiment_name hbcbcgcdhdA _Sample_label $sample_1 save_ save_hbcbcgcdceheA_18 _Saveframe_category NMR_applied_experiment _Experiment_name hbcbcgcdceheA _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 205 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRViewJ stop_ loop_ _Experiment_label '3D C(CO)NH' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D HNCACB' '2D 1H-13C HSQC CT 28ms delay' '2D 1H-13C HSQC CT 42ms delay' '2D 1H-13C HSQC CT 56ms delay' hbcbcgcdhdA hbcbcgcdceheA '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CpR82G _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 2 2 LYS HA H 4.660 0.3 1 2 2 2 LYS HB2 H 1.673 0.3 2 3 2 2 LYS HB3 H 1.834 0.3 2 4 2 2 LYS HD2 H 1.521 0.3 2 5 2 2 LYS HE2 H 2.830 0.3 2 6 2 2 LYS HG2 H 1.328 0.3 2 7 2 2 LYS C C 174.671 0.5 1 8 2 2 LYS CA C 55.913 0.5 1 9 2 2 LYS CB C 35.109 0.5 1 10 2 2 LYS CD C 29.542 0.5 1 11 2 2 LYS CE C 42.072 0.5 1 12 2 2 LYS CG C 24.980 0.5 1 13 3 3 THR H H 8.484 0.3 1 14 3 3 THR HA H 5.231 0.3 1 15 3 3 THR HB H 4.146 0.3 1 16 3 3 THR HG2 H 1.133 0.3 1 17 3 3 THR C C 173.778 0.5 1 18 3 3 THR CA C 60.543 0.5 1 19 3 3 THR CB C 71.790 0.5 1 20 3 3 THR CG2 C 21.885 0.5 1 21 3 3 THR N N 114.988 0.5 1 22 4 4 GLY H H 8.668 0.3 1 23 4 4 GLY HA2 H 3.180 0.3 2 24 4 4 GLY HA3 H 4.615 0.3 2 25 4 4 GLY C C 171.278 0.5 1 26 4 4 GLY CA C 44.511 0.5 1 27 4 4 GLY N N 108.972 0.5 1 28 5 5 ILE H H 8.816 0.3 1 29 5 5 ILE HA H 4.992 0.3 1 30 5 5 ILE HB H 1.562 0.3 1 31 5 5 ILE HG12 H 0.886 0.3 2 32 5 5 ILE HG13 H 1.293 0.3 2 33 5 5 ILE HG2 H 0.797 0.3 1 34 5 5 ILE C C 175.644 0.5 1 35 5 5 ILE CA C 58.777 0.5 1 36 5 5 ILE CB C 41.824 0.5 1 37 5 5 ILE CG1 C 24.229 0.5 1 38 5 5 ILE CG2 C 17.512 0.5 1 39 5 5 ILE N N 118.583 0.5 1 40 6 6 VAL H H 8.563 0.3 1 41 6 6 VAL HA H 3.983 0.3 1 42 6 6 VAL HB H 2.239 0.3 1 43 6 6 VAL HG2 H 0.904 0.3 1 44 6 6 VAL C C 175.544 0.5 1 45 6 6 VAL CA C 64.104 0.5 1 46 6 6 VAL CB C 32.110 0.5 1 47 6 6 VAL CG2 C 22.500 0.5 1 48 6 6 VAL N N 125.503 0.5 1 49 7 7 ASN H H 9.279 0.3 1 50 7 7 ASN HA H 5.103 0.3 1 51 7 7 ASN HB2 H 2.331 0.3 2 52 7 7 ASN HB3 H 2.857 0.3 2 53 7 7 ASN C C 173.979 0.5 1 54 7 7 ASN CA C 52.221 0.5 1 55 7 7 ASN CB C 39.327 0.5 1 56 7 7 ASN N N 112.218 0.5 1 57 8 8 VAL H H 7.217 0.3 1 58 8 8 VAL HA H 4.578 0.3 1 59 8 8 VAL HB H 2.117 0.3 1 60 8 8 VAL HG1 H 0.775 0.3 1 61 8 8 VAL HG2 H 0.790 0.3 1 62 8 8 VAL C C 174.966 0.5 1 63 8 8 VAL CA C 59.636 0.5 1 64 8 8 VAL CB C 35.069 0.5 1 65 8 8 VAL CG1 C 22.295 0.5 1 66 8 8 VAL CG2 C 22.339 0.5 1 67 8 8 VAL N N 112.213 0.5 1 68 9 9 SER H H 8.574 0.3 1 69 9 9 SER HA H 4.407 0.3 1 70 9 9 SER HB2 H 3.866 0.3 2 71 9 9 SER HB3 H 3.918 0.3 2 72 9 9 SER C C 175.034 0.5 1 73 9 9 SER CA C 59.677 0.5 1 74 9 9 SER CB C 63.169 0.5 1 75 9 9 SER N N 115.676 0.5 1 76 10 10 SER H H 7.487 0.3 1 77 10 10 SER HA H 4.582 0.3 1 78 10 10 SER HB2 H 3.943 0.3 2 79 10 10 SER C C 173.066 0.5 1 80 10 10 SER CA C 57.238 0.5 1 81 10 10 SER CB C 63.573 0.5 1 82 10 10 SER N N 115.405 0.5 1 83 11 11 SER H H 8.301 0.3 1 84 11 11 SER HA H 4.795 0.3 1 85 11 11 SER HB2 H 3.631 0.3 2 86 11 11 SER C C 172.088 0.5 1 87 11 11 SER CA C 57.967 0.5 1 88 11 11 SER CB C 65.374 0.5 1 89 11 11 SER N N 115.771 0.5 1 90 12 12 LEU H H 9.022 0.3 1 91 12 12 LEU HA H 4.562 0.3 1 92 12 12 LEU HB2 H 1.115 0.3 2 93 12 12 LEU HB3 H 1.643 0.3 2 94 12 12 LEU HD1 H 1.640 0.3 1 95 12 12 LEU HD2 H 0.901 0.3 1 96 12 12 LEU HG H 0.864 0.3 1 97 12 12 LEU C C 175.455 0.5 1 98 12 12 LEU CA C 52.814 0.5 1 99 12 12 LEU CB C 46.327 0.5 1 100 12 12 LEU CD1 C 26.705 0.5 1 101 12 12 LEU CD2 C 24.982 0.5 1 102 12 12 LEU CG C 27.906 0.5 1 103 12 12 LEU N N 123.648 0.5 1 104 13 13 ASN H H 8.667 0.3 1 105 13 13 ASN HA H 4.870 0.3 1 106 13 13 ASN HB2 H 2.414 0.3 2 107 13 13 ASN HB3 H 2.820 0.3 2 108 13 13 ASN C C 173.399 0.5 1 109 13 13 ASN CA C 53.454 0.5 1 110 13 13 ASN CB C 39.385 0.5 1 111 13 13 ASN N N 123.163 0.5 1 112 14 14 VAL H H 8.447 0.3 1 113 14 14 VAL HA H 4.130 0.3 1 114 14 14 VAL HB H 1.013 0.3 1 115 14 14 VAL HG2 H 0.191 0.3 1 116 14 14 VAL C C 175.784 0.5 1 117 14 14 VAL CA C 61.265 0.5 1 118 14 14 VAL CB C 32.450 0.5 1 119 14 14 VAL CG2 C 20.280 0.5 1 120 14 14 VAL N N 122.174 0.5 1 121 15 15 ARG H H 9.470 0.3 1 122 15 15 ARG HA H 5.373 0.3 1 123 15 15 ARG HB2 H 1.658 0.3 2 124 15 15 ARG HB3 H 2.276 0.3 2 125 15 15 ARG HD2 H 3.105 0.3 2 126 15 15 ARG HG2 H 1.455 0.3 2 127 15 15 ARG HG3 H 1.685 0.3 2 128 15 15 ARG C C 177.739 0.5 1 129 15 15 ARG CA C 54.391 0.5 1 130 15 15 ARG CB C 32.784 0.5 1 131 15 15 ARG CD C 43.303 0.5 1 132 15 15 ARG CG C 28.606 0.5 1 133 15 15 ARG N N 126.015 0.5 1 134 16 16 SER H H 8.740 0.3 1 135 16 16 SER HA H 4.353 0.3 1 136 16 16 SER HB2 H 3.862 0.3 2 137 16 16 SER HB3 H 4.097 0.3 2 138 16 16 SER C C 174.499 0.5 1 139 16 16 SER CA C 60.328 0.5 1 140 16 16 SER CB C 63.884 0.5 1 141 16 16 SER N N 113.879 0.5 1 142 17 17 SER H H 7.854 0.3 1 143 17 17 SER HA H 4.149 0.3 1 144 17 17 SER HB2 H 3.524 0.3 2 145 17 17 SER C C 171.779 0.5 1 146 17 17 SER CA C 57.010 0.5 1 147 17 17 SER CB C 65.271 0.5 1 148 17 17 SER N N 114.920 0.5 1 149 18 18 ALA H H 7.363 0.3 1 150 18 18 ALA HA H 2.627 0.3 1 151 18 18 ALA HB H 0.683 0.3 1 152 18 18 ALA C C 175.743 0.5 1 153 18 18 ALA CA C 50.142 0.5 1 154 18 18 ALA CB C 16.335 0.5 1 155 18 18 ALA N N 122.755 0.5 1 156 19 19 SER H H 7.536 0.3 1 157 19 19 SER HA H 4.542 0.3 1 158 19 19 SER HB2 H 3.144 0.3 2 159 19 19 SER HB3 H 3.770 0.3 2 160 19 19 SER C C 175.826 0.5 1 161 19 19 SER CA C 55.907 0.5 1 162 19 19 SER CB C 64.517 0.5 1 163 19 19 SER N N 115.843 0.5 1 164 20 20 THR H H 9.121 0.3 1 165 20 20 THR HA H 4.051 0.3 1 166 20 20 THR HB H 4.483 0.3 1 167 20 20 THR HG2 H 1.455 0.3 1 168 20 20 THR C C 174.361 0.5 1 169 20 20 THR CA C 64.227 0.5 1 170 20 20 THR CB C 68.620 0.5 1 171 20 20 THR CG2 C 22.628 0.5 1 172 20 20 THR N N 118.856 0.5 1 173 21 21 SER H H 8.033 0.3 1 174 21 21 SER HA H 4.581 0.3 1 175 21 21 SER HB2 H 3.861 0.3 2 176 21 21 SER C C 174.396 0.5 1 177 21 21 SER CA C 57.626 0.5 1 178 21 21 SER CB C 63.619 0.5 1 179 21 21 SER N N 113.854 0.5 1 180 22 22 SER H H 7.166 0.3 1 181 22 22 SER HA H 4.275 0.3 1 182 22 22 SER HB2 H 3.750 0.3 2 183 22 22 SER HB3 H 3.852 0.3 2 184 22 22 SER C C 173.454 0.5 1 185 22 22 SER CA C 57.998 0.5 1 186 22 22 SER CB C 64.980 0.5 1 187 22 22 SER N N 116.810 0.5 1 188 23 23 LYS H H 8.087 0.3 1 189 23 23 LYS HA H 4.143 0.3 1 190 23 23 LYS HB2 H 1.761 0.3 2 191 23 23 LYS HD2 H 1.648 0.3 2 192 23 23 LYS HE2 H 3.441 0.3 2 193 23 23 LYS HE3 H 2.957 0.3 2 194 23 23 LYS HG2 H 1.398 0.3 2 195 23 23 LYS C C 176.179 0.5 1 196 23 23 LYS CA C 57.060 0.5 1 197 23 23 LYS CB C 33.583 0.5 1 198 23 23 LYS CD C 29.278 0.5 1 199 23 23 LYS CE C 42.178 0.5 1 200 23 23 LYS CG C 24.733 0.5 1 201 23 23 LYS N N 121.112 0.5 1 202 24 24 VAL H H 8.555 0.3 1 203 24 24 VAL HA H 4.287 0.3 1 204 24 24 VAL HB H 1.986 0.3 1 205 24 24 VAL HG1 H 0.982 0.3 1 206 24 24 VAL HG2 H 0.995 0.3 1 207 24 24 VAL C C 177.471 0.5 1 208 24 24 VAL CA C 63.273 0.5 1 209 24 24 VAL CB C 32.052 0.5 1 210 24 24 VAL CG1 C 21.815 0.5 1 211 24 24 VAL CG2 C 21.866 0.5 1 212 24 24 VAL N N 123.902 0.5 1 213 25 25 ILE H H 8.976 0.3 1 214 25 25 ILE HA H 4.597 0.3 1 215 25 25 ILE HB H 2.189 0.3 1 216 25 25 ILE HG12 H 0.574 0.3 2 217 25 25 ILE HG13 H 0.835 0.3 2 218 25 25 ILE HG2 H 0.903 0.3 1 219 25 25 ILE C C 175.175 0.5 1 220 25 25 ILE CA C 60.888 0.5 1 221 25 25 ILE CB C 38.944 0.5 1 222 25 25 ILE CG1 C 26.152 0.5 1 223 25 25 ILE CG2 C 18.246 0.5 1 224 25 25 ILE N N 121.083 0.5 1 225 26 26 GLY H H 7.552 0.3 1 226 26 26 GLY HA2 H 4.049 0.3 2 227 26 26 GLY HA3 H 4.460 0.3 2 228 26 26 GLY C C 170.833 0.5 1 229 26 26 GLY CA C 45.134 0.5 1 230 26 26 GLY N N 109.425 0.5 1 231 27 27 SER H H 8.087 0.3 1 232 27 27 SER HA H 5.353 0.3 1 233 27 27 SER HB2 H 3.549 0.3 2 234 27 27 SER HB3 H 3.702 0.3 2 235 27 27 SER C C 173.282 0.5 1 236 27 27 SER CA C 57.045 0.5 1 237 27 27 SER CB C 65.886 0.5 1 238 27 27 SER N N 112.448 0.5 1 239 28 28 LEU H H 8.968 0.3 1 240 28 28 LEU HA H 4.890 0.3 1 241 28 28 LEU HB2 H 1.367 0.3 2 242 28 28 LEU HB3 H 1.546 0.3 2 243 28 28 LEU HD1 H 0.639 0.3 1 244 28 28 LEU HD2 H 0.658 0.3 1 245 28 28 LEU HG H 1.049 0.3 1 246 28 28 LEU C C 176.130 0.5 1 247 28 28 LEU CA C 53.009 0.5 1 248 28 28 LEU CB C 46.598 0.5 1 249 28 28 LEU CD1 C 27.021 0.5 1 250 28 28 LEU CD2 C 27.018 0.5 1 251 28 28 LEU CG C 23.856 0.5 1 252 28 28 LEU N N 122.987 0.5 1 253 29 29 SER H H 8.543 0.3 1 254 29 29 SER HA H 4.508 0.3 1 255 29 29 SER HB2 H 3.837 0.3 2 256 29 29 SER C C 175.700 0.5 1 257 29 29 SER CA C 57.971 0.5 1 258 29 29 SER CB C 64.209 0.5 1 259 29 29 SER N N 116.444 0.5 1 260 30 30 GLY H H 8.422 0.3 1 261 30 30 GLY HA2 H 3.715 0.3 2 262 30 30 GLY HA3 H 3.902 0.3 2 263 30 30 GLY C C 173.992 0.5 1 264 30 30 GLY CA C 47.309 0.5 1 265 30 30 GLY N N 110.088 0.5 1 266 31 31 ASN H H 9.032 0.3 1 267 31 31 ASN HA H 4.338 0.3 1 268 31 31 ASN HB2 H 3.058 0.3 2 269 31 31 ASN C C 174.478 0.5 1 270 31 31 ASN CA C 55.198 0.5 1 271 31 31 ASN CB C 37.737 0.5 1 272 31 31 ASN N N 116.781 0.5 1 273 32 32 THR H H 7.393 0.3 1 274 32 32 THR HA H 4.177 0.3 1 275 32 32 THR HB H 4.001 0.3 1 276 32 32 THR HG2 H 1.316 0.3 1 277 32 32 THR C C 173.045 0.5 1 278 32 32 THR CA C 63.974 0.5 1 279 32 32 THR CB C 69.926 0.5 1 280 32 32 THR CG2 C 21.885 0.5 1 281 32 32 THR N N 114.977 0.5 1 282 33 33 LYS H H 8.648 0.3 1 283 33 33 LYS HA H 5.078 0.3 1 284 33 33 LYS HB2 H 1.737 0.3 2 285 33 33 LYS HD2 H 1.574 0.3 2 286 33 33 LYS HE2 H 2.827 0.3 2 287 33 33 LYS HG2 H 1.270 0.3 2 288 33 33 LYS HG3 H 1.476 0.3 2 289 33 33 LYS C C 176.544 0.5 1 290 33 33 LYS CA C 56.024 0.5 1 291 33 33 LYS CB C 33.443 0.5 1 292 33 33 LYS CD C 29.401 0.5 1 293 33 33 LYS CE C 42.053 0.5 1 294 33 33 LYS CG C 25.262 0.5 1 295 33 33 LYS N N 126.509 0.5 1 296 34 34 VAL H H 8.936 0.3 1 297 34 34 VAL HA H 4.779 0.3 1 298 34 34 VAL HB H 1.938 0.3 1 299 34 34 VAL HG1 H 0.500 0.3 1 300 34 34 VAL HG2 H 0.760 0.3 1 301 34 34 VAL C C 173.890 0.5 1 302 34 34 VAL CA C 58.463 0.5 1 303 34 34 VAL CB C 33.836 0.5 1 304 34 34 VAL CG1 C 18.257 0.5 1 305 34 34 VAL CG2 C 22.878 0.5 1 306 34 34 VAL N N 116.760 0.5 1 307 35 35 THR H H 8.086 0.3 1 308 35 35 THR HA H 4.454 0.3 1 309 35 35 THR HB H 3.964 0.3 1 310 35 35 THR HG2 H 1.071 0.3 1 311 35 35 THR C C 173.645 0.5 1 312 35 35 THR CA C 62.586 0.5 1 313 35 35 THR CB C 69.461 0.5 1 314 35 35 THR CG2 C 22.091 0.5 1 315 35 35 THR N N 125.318 0.5 1 316 36 36 ILE H H 8.728 0.3 1 317 36 36 ILE HA H 4.147 0.3 1 318 36 36 ILE HB H 1.331 0.3 1 319 36 36 ILE HD1 H -0.116 0.3 1 320 36 36 ILE HG12 H 0.708 0.3 2 321 36 36 ILE HG13 H 0.176 0.3 2 322 36 36 ILE HG2 H 0.727 0.3 1 323 36 36 ILE C C 176.122 0.5 1 324 36 36 ILE CA C 61.602 0.5 1 325 36 36 ILE CB C 39.455 0.5 1 326 36 36 ILE CD1 C 12.960 0.5 1 327 36 36 ILE CG1 C 22.810 0.5 1 328 36 36 ILE CG2 C 17.716 0.5 1 329 36 36 ILE N N 127.947 0.5 1 330 37 37 VAL H H 9.0648 0.3 1 331 37 37 VAL HA H 4.401 0.3 1 332 37 37 VAL HB H 2.269 0.3 1 333 37 37 VAL HG1 H 0.867 0.3 1 334 37 37 VAL HG2 H 0.885 0.3 1 335 37 37 VAL C C 175.649 0.5 1 336 37 37 VAL CA C 59.576 0.5 1 337 37 37 VAL CB C 31.833 0.5 1 338 37 37 VAL CG1 C 21.825 0.5 1 339 37 37 VAL CG2 C 21.879 0.5 1 340 37 37 VAL N N 120.529 0.5 1 341 38 38 GLY H H 7.842 0.3 1 342 38 38 GLY HA2 H 4.230 0.3 2 343 38 38 GLY C C 171.162 0.5 1 344 38 38 GLY CA C 45.530 0.5 1 345 38 38 GLY N N 109.315 0.5 1 346 39 39 GLU H H 8.714 0.3 1 347 39 39 GLU HA H 5.144 0.3 1 348 39 39 GLU HB2 H 2.167 0.3 2 349 39 39 GLU HB3 H 2.226 0.3 2 350 39 39 GLU HG2 H 2.026 0.3 2 351 39 39 GLU C C 174.473 0.5 1 352 39 39 GLU CA C 55.752 0.5 1 353 39 39 GLU CB C 33.252 0.5 1 354 39 39 GLU CG C 35.395 0.5 1 355 39 39 GLU N N 119.295 0.5 1 356 40 40 GLU H H 8.834 0.3 1 357 40 40 GLU HA H 4.431 0.3 1 358 40 40 GLU HB2 H 1.927 0.3 2 359 40 40 GLU HG2 H 2.177 0.3 2 360 40 40 GLU C C 175.046 0.5 1 361 40 40 GLU CA C 56.194 0.5 1 362 40 40 GLU CB C 32.669 0.5 1 363 40 40 GLU CG C 36.374 0.5 1 364 40 40 GLU N N 124.438 0.5 1 365 41 41 GLY H H 8.936 0.3 1 366 41 41 GLY HA2 H 3.681 0.3 2 367 41 41 GLY HA3 H 4.034 0.3 2 368 41 41 GLY C C 174.811 0.5 1 369 41 41 GLY CA C 47.210 0.5 1 370 41 41 GLY N N 115.410 0.5 1 371 42 42 ALA H H 8.891 0.3 1 372 42 42 ALA HA H 4.303 0.3 1 373 42 42 ALA HB H 1.131 0.3 1 374 42 42 ALA C C 176.026 0.5 1 375 42 42 ALA CA C 51.709 0.5 1 376 42 42 ALA CB C 18.171 0.5 1 377 42 42 ALA N N 129.311 0.5 1 378 43 43 PHE H H 8.364 0.3 1 379 43 43 PHE HA H 4.951 0.3 1 380 43 43 PHE HB2 H 3.032 0.3 2 381 43 43 PHE HB3 H 3.178 0.3 2 382 43 43 PHE HD1 H 6.977 0.3 3 383 43 43 PHE HD2 H 7.234 0.3 3 384 43 43 PHE C C 175.743 0.5 1 385 43 43 PHE CA C 57.886 0.5 1 386 43 43 PHE CB C 42.881 0.5 1 387 43 43 PHE CD1 C 128.183 0.5 3 388 43 43 PHE CD2 C 127.654 0.5 3 389 43 43 PHE N N 117.702 0.5 1 390 44 44 TYR H H 9.423 0.3 1 391 44 44 TYR HA H 5.233 0.3 1 392 44 44 TYR HB2 H 2.509 0.3 2 393 44 44 TYR HB3 H 2.953 0.3 2 394 44 44 TYR C C 174.776 0.5 1 395 44 44 TYR CA C 56.841 0.5 1 396 44 44 TYR CB C 40.245 0.5 1 397 44 44 TYR N N 117.734 0.5 1 398 45 45 LYS H H 8.579 0.3 1 399 45 45 LYS HA H 4.249 0.3 1 400 45 45 LYS HB2 H 1.290 0.3 2 401 45 45 LYS HD2 H 1.021 0.3 2 402 45 45 LYS HD3 H 1.402 0.3 2 403 45 45 LYS HE2 H 2.000 0.3 2 404 45 45 LYS HE3 H 2.358 0.3 2 405 45 45 LYS HG2 H 0.373 0.3 2 406 45 45 LYS HG3 H 0.548 0.3 2 407 45 45 LYS C C 175.589 0.5 1 408 45 45 LYS CA C 54.582 0.5 1 409 45 45 LYS CB C 34.549 0.5 1 410 45 45 LYS CD C 30.209 0.5 1 411 45 45 LYS CE C 41.491 0.5 1 412 45 45 LYS CG C 25.017 0.5 1 413 45 45 LYS N N 124.864 0.5 1 414 46 46 ILE H H 9.141 0.3 1 415 46 46 ILE HA H 5.562 0.3 1 416 46 46 ILE HB H 1.843 0.3 1 417 46 46 ILE HD1 H 0.703 0.3 1 418 46 46 ILE HG12 H 0.617 0.3 2 419 46 46 ILE HG13 H 1.062 0.3 2 420 46 46 ILE C C 172.946 0.5 1 421 46 46 ILE CA C 58.135 0.5 1 422 46 46 ILE CB C 42.507 0.5 1 423 46 46 ILE CD1 C 15.348 0.5 1 424 46 46 ILE CG1 C 25.223 0.5 1 425 46 46 ILE CG2 C 18.086 0.5 1 426 46 46 ILE N N 120.352 0.5 1 427 47 47 GLU H H 7.689 0.3 1 428 47 47 GLU HA H 4.368 0.3 1 429 47 47 GLU HB2 H 1.982 0.3 2 430 47 47 GLU C C 176.568 0.5 1 431 47 47 GLU CA C 57.225 0.5 1 432 47 47 GLU CB C 30.153 0.5 1 433 47 47 GLU N N 120.132 0.5 1 434 48 48 TYR H H 8.336 0.3 1 435 48 48 TYR HA H 4.486 0.3 1 436 48 48 TYR HB2 H 2.237 0.3 2 437 48 48 TYR HB3 H 2.600 0.3 2 438 48 48 TYR HD1 H 6.982 0.3 3 439 48 48 TYR HE1 H 6.667 0.3 3 440 48 48 TYR HE2 H 6.847 0.3 3 441 48 48 TYR C C 173.816 0.5 1 442 48 48 TYR CA C 58.865 0.5 1 443 48 48 TYR CB C 40.459 0.5 1 444 48 48 TYR CD1 C 129.499 0.5 3 445 48 48 TYR CE1 C 114.825 0.5 3 446 48 48 TYR CE2 C 115.430 0.5 3 447 48 48 TYR N N 124.531 0.5 1 448 49 49 LYS H H 9.015 0.3 1 449 49 49 LYS HA H 3.517 0.3 1 450 49 49 LYS HB2 H 1.118 0.3 2 451 49 49 LYS HB3 H 1.608 0.3 2 452 49 49 LYS HD2 H 1.377 0.3 2 453 49 49 LYS HE2 H 2.827 0.3 2 454 49 49 LYS HG2 H 0.253 0.3 2 455 49 49 LYS HG3 H 0.612 0.3 2 456 49 49 LYS C C 175.918 0.5 1 457 49 49 LYS CA C 57.217 0.5 1 458 49 49 LYS CB C 30.375 0.5 1 459 49 49 LYS CD C 29.336 0.5 1 460 49 49 LYS CE C 42.076 0.5 1 461 49 49 LYS CG C 24.933 0.5 1 462 49 49 LYS N N 128.184 0.5 1 463 50 50 GLY H H 8.555 0.3 1 464 50 50 GLY HA2 H 3.588 0.3 2 465 50 50 GLY HA3 H 4.029 0.3 2 466 50 50 GLY C C 173.819 0.5 1 467 50 50 GLY CA C 45.529 0.5 1 468 50 50 GLY N N 106.745 0.5 1 469 51 51 SER H H 7.813 0.3 1 470 51 51 SER HA H 4.403 0.3 1 471 51 51 SER HB2 H 3.854 0.3 2 472 51 51 SER C C 174.704 0.5 1 473 51 51 SER CA C 54.931 0.5 1 474 51 51 SER N N 117.233 0.5 1 475 52 52 HIS H H 8.601 0.3 1 476 52 52 HIS HA H 5.792 0.3 1 477 52 52 HIS HB2 H 2.751 0.3 2 478 52 52 HIS HD2 H 6.469 0.3 1 479 52 52 HIS C C 174.373 0.5 1 480 52 52 HIS CA C 55.560 0.5 1 481 52 52 HIS CB C 34.373 0.5 1 482 52 52 HIS CD2 C 115.110 0.5 1 483 52 52 HIS N N 121.362 0.5 1 484 53 53 GLY H H 8.415 0.3 1 485 53 53 GLY HA2 H 3.278 0.3 2 486 53 53 GLY HA3 H 4.383 0.3 2 487 53 53 GLY CA C 43.938 0.5 1 488 53 53 GLY N N 106.707 0.5 1 489 54 54 TYR H H 8.986 0.3 1 490 54 54 TYR HA H 5.804 0.3 1 491 54 54 TYR HB2 H 2.199 0.3 2 492 54 54 TYR HB3 H 2.395 0.3 2 493 54 54 TYR HD1 H 6.576 0.3 3 494 54 54 TYR HE1 H 6.621 0.3 3 495 54 54 TYR C C 175.949 0.5 1 496 54 54 TYR CA C 57.226 0.5 1 497 54 54 TYR CB C 41.010 0.5 1 498 54 54 TYR CD1 C 129.134 0.5 3 499 54 54 TYR CE1 C 114.261 0.5 3 500 54 54 TYR N N 117.725 0.5 1 501 55 55 VAL H H 9.043 0.3 1 502 55 55 VAL HA H 5.164 0.3 1 503 55 55 VAL HB H 2.118 0.3 1 504 55 55 VAL HG1 H 0.928 0.3 1 505 55 55 VAL HG2 H 0.908 0.3 1 506 55 55 VAL C C 174.642 0.5 1 507 55 55 VAL CA C 58.009 0.5 1 508 55 55 VAL CB C 36.081 0.5 1 509 55 55 VAL CG1 C 23.659 0.5 1 510 55 55 VAL CG2 C 19.897 0.5 1 511 55 55 VAL N N 113.371 0.5 1 512 56 56 ALA H H 9.090 0.3 1 513 56 56 ALA HA H 3.679 0.3 1 514 56 56 ALA HB H 1.355 0.3 1 515 56 56 ALA C C 177.507 0.5 1 516 56 56 ALA CA C 53.321 0.5 1 517 56 56 ALA CB C 18.431 0.5 1 518 56 56 ALA N N 128.885 0.5 1 519 57 57 LYS H H 8.044 0.3 1 520 57 57 LYS HA H 4.279 0.3 1 521 57 57 LYS HB2 H 1.213 0.3 2 522 57 57 LYS HD2 H 1.089 0.3 2 523 57 57 LYS HE2 H 2.479 0.3 2 524 57 57 LYS HG2 H 0.310 0.3 2 525 57 57 LYS HG3 H 0.475 0.3 2 526 57 57 LYS C C 178.717 0.5 1 527 57 57 LYS CA C 59.431 0.5 1 528 57 57 LYS CB C 33.065 0.5 1 529 57 57 LYS CD C 30.100 0.5 1 530 57 57 LYS CE C 41.522 0.5 1 531 57 57 LYS CG C 24.384 0.5 1 532 57 57 LYS N N 121.562 0.5 1 533 58 58 GLU H H 8.470 0.3 1 534 58 58 GLU HA H 3.927 0.3 1 535 58 58 GLU HB2 H 1.406 0.3 2 536 58 58 GLU HB3 H 1.710 0.3 2 537 58 58 GLU C C 176.472 0.5 1 538 58 58 GLU CA C 58.112 0.5 1 539 58 58 GLU CB C 28.743 0.5 1 540 58 58 GLU CG C 34.962 0.5 1 541 58 58 GLU N N 114.338 0.5 1 542 59 59 TYR H H 7.134 0.3 1 543 59 59 TYR HA H 4.841 0.3 1 544 59 59 TYR HB2 H 2.528 0.3 2 545 59 59 TYR HB3 H 3.533 0.3 2 546 59 59 TYR HD1 H 7.121 0.3 3 547 59 59 TYR HE1 H 6.801 0.3 3 548 59 59 TYR C C 172.946 0.5 1 549 59 59 TYR CA C 57.370 0.5 1 550 59 59 TYR CB C 39.869 0.5 1 551 59 59 TYR CD1 C 129.700 0.5 3 552 59 59 TYR CE1 C 114.935 0.5 3 553 59 59 TYR N N 116.824 0.5 1 554 60 60 ILE H H 7.695 0.3 1 555 60 60 ILE HA H 4.837 0.3 1 556 60 60 ILE HB H 2.264 0.3 1 557 60 60 ILE HG12 H 1.818 0.3 2 558 60 60 ILE HG2 H 0.491 0.3 1 559 60 60 ILE C C 175.119 0.5 1 560 60 60 ILE CA C 57.106 0.5 1 561 60 60 ILE CB C 37.988 0.5 1 562 60 60 ILE CG1 C 27.142 0.5 1 563 60 60 ILE CG2 C 17.822 0.5 1 564 60 60 ILE N N 120.223 0.5 1 565 61 61 LEU H H 8.899 0.3 1 566 61 61 LEU HA H 4.686 0.3 1 567 61 61 LEU HB2 H 1.568 0.3 2 568 61 61 LEU HD2 H 0.827 0.3 1 569 61 61 LEU HG H 1.459 0.3 1 570 61 61 LEU C C 176.456 0.5 1 571 61 61 LEU CA C 53.094 0.5 1 572 61 61 LEU CB C 43.894 0.5 1 573 61 61 LEU CD2 C 24.193 0.5 1 574 61 61 LEU CG C 26.913 0.5 1 575 61 61 LEU N N 128.014 0.5 1 576 62 62 GLU H H 8.860 0.3 1 577 62 62 GLU HA H 4.193 0.3 1 578 62 62 GLU HB2 H 1.864 0.3 2 579 62 62 GLU HG2 H 1.969 0.3 2 580 62 62 GLU HG3 H 2.164 0.3 2 581 62 62 GLU C C 175.814 0.5 1 582 62 62 GLU CA C 57.077 0.5 1 583 62 62 GLU CB C 30.578 0.5 1 584 62 62 GLU CG C 36.393 0.5 1 585 62 62 GLU N N 125.214 0.5 1 586 63 63 HIS H H 8.390 0.3 1 587 63 63 HIS N N 122.646 0.5 1 stop_ save_ save_PEG _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1_Peg 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 4 GLY N 4 GLY H 2.395 $NMRDraw ? ? . . DHN 5 ILE N 5 ILE H -5.336 $NMRDraw ? ? . . DHN 6 VAL N 6 VAL H -11.035 $NMRDraw ? ? . . DHN 7 ASN N 7 ASN H -5.796 $NMRDraw ? ? . . DHN 10 SER N 10 SER H -6.768 $NMRDraw ? ? . . DHN 11 SER N 11 SER H -1.739 $NMRDraw ? ? . . DHN 12 LEU N 12 LEU H -4.567 $NMRDraw ? ? . . DHN 14 VAL N 14 VAL H -0.366 $NMRDraw ? ? . . DHN 15 ARG N 15 ARG H 14.732 $NMRDraw ? ? . . DHN 16 SER N 16 SER H 8.964 $NMRDraw ? ? . . DHN 17 SER N 17 SER H -11.15 $NMRDraw ? ? . . DHN 18 ALA N 18 ALA H -12.417 $NMRDraw ? ? . . DHN 19 SER N 19 SER H -9.056 $NMRDraw ? ? . . DHN 21 SER N 21 SER H -6.685 $NMRDraw ? ? . . DHN 23 LYS N 23 LYS H -7.807 $NMRDraw ? ? . . DHN 24 VAL N 24 VAL H 11.081 $NMRDraw ? ? . . DHN 25 ILE N 25 ILE H 9.229 $NMRDraw ? ? . . DHN 27 SER N 27 SER H -9.07 $NMRDraw ? ? . . DHN 28 LEU N 28 LEU H -8.896 $NMRDraw ? ? . . DHN 29 SER N 29 SER H -8.914 $NMRDraw ? ? . . DHN 30 GLY N 30 GLY H -0.627 $NMRDraw ? ? . . DHN 31 ASN N 31 ASN H -8.779 $NMRDraw ? ? . . DHN 32 THR N 32 THR H 7.139 $NMRDraw ? ? . . DHN 33 LYS N 33 LYS H -8.765 $NMRDraw ? ? . . DHN 34 VAL N 34 VAL H 3.776 $NMRDraw ? ? . . DHN 35 THR N 35 THR H -2.784 $NMRDraw ? ? . . DHN 36 ILE N 36 ILE H -5.163 $NMRDraw ? ? . . DHN 37 VAL N 37 VAL H 6.985 $NMRDraw ? ? . . DHN 38 GLY N 38 GLY H 15.586 $NMRDraw ? ? . . DHN 39 GLU N 39 GLU H -10.975 $NMRDraw ? ? . . DHN 40 GLU N 40 GLU H -12.004 $NMRDraw ? ? . . DHN 41 GLY N 41 GLY H -5.988 $NMRDraw ? ? . . DHN 42 ALA N 42 ALA H 20.142 $NMRDraw ? ? . . DHN 43 PHE N 43 PHE H -10.138 $NMRDraw ? ? . . DHN 44 TYR N 44 TYR H -7.487 $NMRDraw ? ? . . DHN 45 LYS N 45 LYS H 9.092 $NMRDraw ? ? . . DHN 46 ILE N 46 ILE H 20.000 $NMRDraw ? ? . . DHN 49 LYS N 49 LYS H 12.345 $NMRDraw ? ? . . DHN 51 SER N 51 SER H -10.757 $NMRDraw ? ? . . DHN 52 HIS N 52 HIS H 17.32 $NMRDraw ? ? . . DHN 53 GLY N 53 GLY H 21.188 $NMRDraw ? ? . . DHN 55 VAL N 55 VAL H 3.196 $NMRDraw ? ? . . DHN 56 ALA N 56 ALA H 2.051 $NMRDraw ? ? . . DHN 57 LYS N 57 LYS H -0.64 $NMRDraw ? ? . . DHN 58 GLU N 58 GLU H 13.911 $NMRDraw ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_GEL _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1_Gel 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 3 THR N 3 THR H -5.475 $NMRDraw ? ? . . DHN 4 GLY N 4 GLY H 3.072 $NMRDraw ? ? . . DHN 5 ILE N 5 ILE H 5.084 $NMRDraw ? ? . . DHN 6 VAL N 6 VAL H 6.401 $NMRDraw ? ? . . DHN 7 ASN N 7 ASN H -1.582 $NMRDraw ? ? . . DHN 10 SER N 10 SER H 0.38 $NMRDraw ? ? . . DHN 11 SER N 11 SER H 0.631 $NMRDraw ? ? . . DHN 12 LEU N 12 LEU H 2.666 $NMRDraw ? ? . . DHN 13 ASN N 13 ASN H 8.77 $NMRDraw ? ? . . DHN 14 VAL N 14 VAL H -1.836 $NMRDraw ? ? . . DHN 15 ARG N 15 ARG H -7.428 $NMRDraw ? ? . . DHN 16 SER N 16 SER H -6.405 $NMRDraw ? ? . . DHN 17 SER N 17 SER H 7.233 $NMRDraw ? ? . . DHN 18 ALA N 18 ALA H 6.45 $NMRDraw ? ? . . DHN 19 SER N 19 SER H 2.603 $NMRDraw ? ? . . DHN 21 SER N 21 SER H -0.269 $NMRDraw ? ? . . DHN 22 SER N 22 SER H -5.062 $NMRDraw ? ? . . DHN 23 LYS N 23 LYS H 5.277 $NMRDraw ? ? . . DHN 24 VAL N 24 VAL H -7.172 $NMRDraw ? ? . . DHN 25 ILE N 25 ILE H -4.064 $NMRDraw ? ? . . DHN 27 SER N 27 SER H 5.266 $NMRDraw ? ? . . DHN 28 LEU N 28 LEU H 4.288 $NMRDraw ? ? . . DHN 29 SER N 29 SER H 9.037 $NMRDraw ? ? . . DHN 30 GLY N 30 GLY H -2.033 $NMRDraw ? ? . . DHN 31 ASN N 31 ASN H 1.35 $NMRDraw ? ? . . DHN 32 THR N 32 THR H -5.684 $NMRDraw ? ? . . DHN 33 LYS N 33 LYS H 2.765 $NMRDraw ? ? . . DHN 34 VAL N 34 VAL H 2.471 $NMRDraw ? ? . . DHN 36 ILE N 36 ILE H 4.289 $NMRDraw ? ? . . DHN 37 VAL N 37 VAL H -2.803 $NMRDraw ? ? . . DHN 38 GLY N 38 GLY H -5.6 $NMRDraw ? ? . . DHN 39 GLU N 39 GLU H 2.625 $NMRDraw ? ? . . DHN 40 GLU N 40 GLU H 3.334 $NMRDraw ? ? . . DHN 41 GLY N 41 GLY H -1.383 $NMRDraw ? ? . . DHN 42 ALA N 42 ALA H -11.275 $NMRDraw ? ? . . DHN 43 PHE N 43 PHE H 2.085 $NMRDraw ? ? . . DHN 44 TYR N 44 TYR H 0.085 $NMRDraw ? ? . . DHN 45 LYS N 45 LYS H -6.721 $NMRDraw ? ? . . DHN 46 ILE N 46 ILE H -11.58 $NMRDraw ? ? . . DHN 47 GLU N 47 GLU H -5.937 $NMRDraw ? ? . . DHN 48 TYR N 48 TYR H -11.021 $NMRDraw ? ? . . DHN 49 LYS N 49 LYS H -8.658 $NMRDraw ? ? . . DHN 51 SER N 51 SER H 7.258 $NMRDraw ? ? . . DHN 52 HIS N 52 HIS H -8.751 $NMRDraw ? ? . . DHN 53 GLY N 53 GLY H -11.344 $NMRDraw ? ? . . DHN 55 VAL N 55 VAL H -4.777 $NMRDraw ? ? . . DHN 56 ALA N 56 ALA H -4.249 $NMRDraw ? ? . . DHN 57 LYS N 57 LYS H -3.425 $NMRDraw ? ? . . DHN 58 GLU N 58 GLU H -9.607 $NMRDraw ? ? . . DHN 59 TYR N 59 TYR H 2.36 $NMRDraw ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_