data_15793 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CopR Repressor Structure ; _BMRB_accession_number 15793 _BMRB_flat_file_name bmr15793.str _Entry_type original _Submission_date 2008-06-03 _Accession_date 2008-06-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CopR-NTD with the his tag was a protein of 99 amino acids, consisting of the 25 amino acid tag, MSYYHHHHHHDYDIPTTENLYFQGA, followed by the N-terminal 74 residues of CopR.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cantini Francesca . . 2 Banci Lucia . . 3 Magnani David . . 4 Solioz Marc . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 323 "13C chemical shifts" 230 "15N chemical shifts" 52 "T1 relaxation values" 49 "T2 relaxation values" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-24 update BMRB 'complete entry citation' 2008-11-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The copper-responsive repressor CopR of Lactococcus lactis is a 'winged helix' protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18837698 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cantini Francesca . . 2 Banci Lucia . . 3 Solioz Marc . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical Journal' _Journal_volume . _Journal_issue 417 _Journal_ASTM 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 493 _Page_last 499 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CopR-NTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $CopR-NTD 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_CopR-NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CopR-NTD _Molecular_mass 8064.518 _Mol_thiol_state 'not present' loop_ _Biological_function 'Copper-Responsive Repressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MSYYHHHHHHDYDIPTTENL YFQGAMNEVEFNVSNAELIV MRVIWSLGEARVDEIYAQIP QELEWSLATVKTLLGRLVKK EMLSTEKEGRKFVYRPLME ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 TYR 4 TYR 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 ASP 12 TYR 13 ASP 14 ILE 15 PRO 16 THR 17 THR 18 GLU 19 ASN 20 LEU 21 TYR 22 PHE 23 GLN 24 GLY 25 ALA 26 MET 27 ASN 28 GLU 29 VAL 30 GLU 31 PHE 32 ASN 33 VAL 34 SER 35 ASN 36 ALA 37 GLU 38 LEU 39 ILE 40 VAL 41 MET 42 ARG 43 VAL 44 ILE 45 TRP 46 SER 47 LEU 48 GLY 49 GLU 50 ALA 51 ARG 52 VAL 53 ASP 54 GLU 55 ILE 56 TYR 57 ALA 58 GLN 59 ILE 60 PRO 61 GLN 62 GLU 63 LEU 64 GLU 65 TRP 66 SER 67 LEU 68 ALA 69 THR 70 VAL 71 LYS 72 THR 73 LEU 74 LEU 75 GLY 76 ARG 77 LEU 78 VAL 79 LYS 80 LYS 81 GLU 82 MET 83 LEU 84 SER 85 THR 86 GLU 87 LYS 88 GLU 89 GLY 90 ARG 91 LYS 92 PHE 93 VAL 94 TYR 95 ARG 96 PRO 97 LEU 98 MET 99 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 2K4B "Copr Repressor Structure" 100.00 99 100.00 100.00 1.91e-66 DBJ BAL50764 "transcription regulator [Lactococcus lactis subsp. lactis IO-1]" 74.75 151 100.00 100.00 5.65e-45 DBJ GAM79848 "predicted transcriptional regulator [Lactococcus lactis subsp. lactis]" 74.75 151 100.00 100.00 5.65e-45 EMBL CAL98303 "transcriptional regulator [Lactococcus lactis subsp. cremoris MG1363]" 74.75 151 98.65 100.00 5.84e-45 EMBL CDG05267 "Transcriptional regulator [Lactococcus lactis subsp. lactis A12]" 74.75 151 100.00 100.00 5.65e-45 EMBL CDI47235 "Negative transcriptional regulator-copper transport operon [Lactococcus lactis subsp. lactis Dephy 1]" 74.75 151 100.00 100.00 5.65e-45 GB AAK04930 "transcriptional regulator [Lactococcus lactis subsp. lactis Il1403]" 74.75 151 100.00 100.00 5.65e-45 GB ABJ72438 "Predicted transcriptional regulator [Lactococcus lactis subsp. cremoris SK11]" 74.75 151 98.65 100.00 7.02e-45 GB ADA64579 "Copper transport repressor, CopY/TcrY family [Lactococcus lactis subsp. lactis KF147]" 74.75 151 100.00 100.00 5.65e-45 GB ADJ60716 "transcriptional regulator [Lactococcus lactis subsp. cremoris NZ9000]" 74.75 151 98.65 100.00 5.84e-45 GB ADZ63448 "copper transport repressor, CopY/TcrY family [Lactococcus lactis subsp. lactis CV56]" 74.75 151 100.00 100.00 5.65e-45 REF NP_266988 "transcriptional regulator [Lactococcus lactis subsp. lactis Il1403]" 74.75 151 100.00 100.00 5.65e-45 REF WP_003132584 "transcriptional regulator [Lactococcus lactis]" 74.75 151 100.00 100.00 5.65e-45 REF WP_011675785 "transcriptional regulator [Lactococcus lactis]" 74.75 151 98.65 100.00 7.02e-45 REF WP_011835521 "transcriptional regulator [Lactococcus lactis]" 74.75 151 98.65 100.00 5.84e-45 REF WP_033900304 "transcriptional regulator [Lactococcus lactis]" 74.75 151 100.00 100.00 5.02e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CopR-NTD 'Lactococcus lactis' 1358 Bacteria . Lactococcus lactis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $CopR-NTD 'recombinant technology' . Escherichia coli 'E. coli BL21(DE3) (Stratagene)' pLlcopyLT298 'For biochemical experiments, E. coli BL21(DE3) (Stratagene) containing plasmid pLlcopyLT298 was grown aerobically at 37 C to an OD550 of 0.4. After 4 h of induction with 1 mM isopropyl-b-D-galactopyranoside (IPTG), the cells were collected by centrifugation for 10 min at 5000 g. The cell pellet was washed twice with 200 ml TG buffer (50 mM Tris-SO4, pH 7.8, 5 % (v/v) glycerol) and resuspended in 5 ml of TG buffer/g of wet cells. The cells were broken by 3 passages through a French press at 40 MPa. The cell debris was collected by centrifugation for 1 h at 90 000 g and the supernatant applied to a Ni-NTA Superflow (Qiagen) column. Following washing of the column with 20 mM imidazole, CopR was eluted with TG buffer containing 200 mM imidazole. Final purification was achieved by gel filtration on a TSK3000G column in TG buffer.' 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 $CopR-NTD 0.2 mM '[U-99% 13C; U-99% 15N]' NaPi 50 mM . NaCl 100 mM . H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address CARA . http://www.nmr.ch/ stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.5 . 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 dioxane C 13 'methylene carbons' ppm 69.3 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 36 36 ALA HA H 4.250 0.020 1 2 36 36 ALA HB H 1.301 0.020 1 3 36 36 ALA CA C 55.550 0.3 1 4 36 36 ALA CB C 19.203 0.3 1 5 39 39 ILE HA H 4.250 0.020 1 6 39 39 ILE HB H 1.692 0.020 1 7 39 39 ILE HD1 H 0.696 0.020 1 8 39 39 ILE HG12 H 1.331 0.020 2 9 39 39 ILE HG13 H 0.985 0.020 2 10 39 39 ILE HG2 H 0.754 0.020 1 11 39 39 ILE CA C 58.724 0.3 1 12 39 39 ILE CB C 38.496 0.3 1 13 39 39 ILE CD1 C 12.822 0.3 1 14 39 39 ILE CG1 C 26.847 0.3 1 15 39 39 ILE CG2 C 16.914 0.3 1 16 40 40 VAL HA H 3.198 0.020 1 17 40 40 VAL HB H 1.939 0.020 1 18 40 40 VAL HG1 H 1.016 0.020 1 19 40 40 VAL HG2 H 0.492 0.020 1 20 40 40 VAL CA C 67.086 0.3 1 21 40 40 VAL CB C 30.969 0.3 1 22 40 40 VAL CG1 C 24.301 0.3 1 23 40 40 VAL CG2 C 22.240 0.3 1 24 42 42 ARG HA H 3.770 0.020 1 25 42 42 ARG CA C 55.107 0.3 1 26 43 43 VAL H H 7.364 0.020 1 27 43 43 VAL HA H 3.506 0.020 1 28 43 43 VAL HB H 2.120 0.020 1 29 43 43 VAL HG1 H 0.904 0.020 1 30 43 43 VAL HG2 H 0.846 0.020 1 31 43 43 VAL C C 178.600 0.3 1 32 43 43 VAL CA C 66.598 0.3 1 33 43 43 VAL CB C 31.203 0.3 1 34 43 43 VAL CG1 C 22.526 0.3 1 35 43 43 VAL CG2 C 20.426 0.3 1 36 43 43 VAL N N 119.765 0.3 1 37 44 44 ILE H H 7.829 0.020 1 38 44 44 ILE HA H 3.242 0.020 1 39 44 44 ILE HB H 1.529 0.020 1 40 44 44 ILE HD1 H 0.456 0.020 1 41 44 44 ILE HG12 H 0.562 0.020 1 42 44 44 ILE HG13 H 0.562 0.020 1 43 44 44 ILE HG2 H 0.484 0.020 1 44 44 44 ILE C C 178.289 0.3 1 45 44 44 ILE CA C 66.146 0.3 1 46 44 44 ILE CB C 36.869 0.3 1 47 44 44 ILE CD1 C 14.927 0.3 1 48 44 44 ILE CG1 C 29.521 0.3 1 49 44 44 ILE CG2 C 16.747 0.3 1 50 44 44 ILE N N 120.991 0.3 1 51 45 45 TRP H H 9.154 0.020 1 52 45 45 TRP HA H 4.377 0.020 1 53 45 45 TRP HB2 H 3.231 0.020 2 54 45 45 TRP HB3 H 3.067 0.020 2 55 45 45 TRP HD1 H 7.140 0.020 1 56 45 45 TRP HE1 H 10.299 0.020 1 57 45 45 TRP HE3 H 7.640 0.020 1 58 45 45 TRP HZ2 H 7.070 0.020 1 59 45 45 TRP C C 179.154 0.3 1 60 45 45 TRP CA C 60.749 0.3 1 61 45 45 TRP CB C 28.620 0.3 1 62 45 45 TRP N N 119.877 0.3 1 63 45 45 TRP NE1 N 129.365 0.3 1 64 46 46 SER H H 7.556 0.020 1 65 46 46 SER HA H 4.247 0.020 1 66 46 46 SER HB2 H 3.973 0.020 1 67 46 46 SER HB3 H 3.973 0.020 1 68 46 46 SER C C 175.737 0.3 1 69 46 46 SER CA C 61.315 0.3 1 70 46 46 SER CB C 63.510 0.3 1 71 46 46 SER N N 113.170 0.3 1 72 47 47 LEU H H 7.667 0.020 1 73 47 47 LEU HA H 4.274 0.020 1 74 47 47 LEU HB2 H 1.551 0.020 2 75 47 47 LEU HB3 H 1.459 0.020 2 76 47 47 LEU HD1 H 0.544 0.020 1 77 47 47 LEU HD2 H 0.749 0.020 1 78 47 47 LEU HG H 1.680 0.020 1 79 47 47 LEU C C 178.987 0.3 1 80 47 47 LEU CA C 55.835 0.3 1 81 47 47 LEU CB C 43.548 0.3 1 82 47 47 LEU CD1 C 25.689 0.3 1 83 47 47 LEU CD2 C 22.309 0.3 1 84 47 47 LEU CG C 26.888 0.3 1 85 47 47 LEU N N 120.838 0.3 1 86 48 48 GLY H H 8.656 0.020 1 87 48 48 GLY HA2 H 4.373 0.020 2 88 48 48 GLY HA3 H 3.296 0.020 2 89 48 48 GLY C C 173.625 0.3 1 90 48 48 GLY CA C 46.944 0.3 1 91 48 48 GLY N N 113.217 0.3 1 92 49 49 GLU H H 7.347 0.020 1 93 49 49 GLU HA H 4.830 0.020 1 94 49 49 GLU HB2 H 1.947 0.020 2 95 49 49 GLU HB3 H 1.667 0.020 2 96 49 49 GLU HG2 H 1.650 0.020 1 97 49 49 GLU HG3 H 1.650 0.020 1 98 49 49 GLU C C 174.973 0.3 1 99 49 49 GLU CA C 55.026 0.3 1 100 49 49 GLU CB C 31.947 0.3 1 101 49 49 GLU CG C 31.32 0.3 1 102 49 49 GLU N N 116.219 0.3 1 103 50 50 ALA H H 8.598 0.020 1 104 50 50 ALA HA H 4.817 0.020 1 105 50 50 ALA HB H 1.256 0.020 1 106 50 50 ALA C C 176.042 0.3 1 107 50 50 ALA CA C 52.189 0.3 1 108 50 50 ALA CB C 24.738 0.3 1 109 50 50 ALA N N 122.121 0.3 1 110 51 51 ARG H H 8.935 0.020 1 111 51 51 ARG HA H 5.098 0.020 1 112 51 51 ARG HB2 H 1.650 0.020 2 113 51 51 ARG HB3 H 2.293 0.020 2 114 51 51 ARG HD2 H 3.177 0.020 2 115 51 51 ARG HD3 H 3.083 0.020 2 116 51 51 ARG HG2 H 1.593 0.020 1 117 51 51 ARG HG3 H 1.593 0.020 1 118 51 51 ARG C C 178.696 0.3 1 119 51 51 ARG CA C 54.995 0.3 1 120 51 51 ARG CB C 32.605 0.3 1 121 51 51 ARG CD C 43.264 0.3 1 122 51 51 ARG CG C 29.108 0.3 1 123 51 51 ARG N N 121.019 0.3 1 124 52 52 VAL H H 9.767 0.020 1 125 52 52 VAL HA H 3.494 0.020 1 126 52 52 VAL HB H 2.139 0.020 1 127 52 52 VAL HG1 H 0.926 0.020 1 128 52 52 VAL HG2 H 0.889 0.020 1 129 52 52 VAL C C 176.292 0.3 1 130 52 52 VAL CA C 67.295 0.3 1 131 52 52 VAL CB C 31.427 0.3 1 132 52 52 VAL CG1 C 22.879 0.3 1 133 52 52 VAL CG2 C 20.447 0.3 1 134 52 52 VAL N N 121.483 0.3 1 135 53 53 ASP H H 8.640 0.020 1 136 53 53 ASP HA H 4.199 0.020 1 137 53 53 ASP HB2 H 2.496 0.020 2 138 53 53 ASP HB3 H 2.644 0.020 2 139 53 53 ASP C C 178.904 0.3 1 140 53 53 ASP CA C 56.797 0.3 1 141 53 53 ASP CB C 39.068 0.3 1 142 53 53 ASP N N 116.987 0.3 1 143 54 54 GLU H H 7.028 0.020 1 144 54 54 GLU HA H 4.017 0.020 1 145 54 54 GLU HB2 H 1.928 0.020 2 146 54 54 GLU HB3 H 2.370 0.020 2 147 54 54 GLU HG2 H 2.211 0.020 1 148 54 54 GLU C C 178.696 0.3 1 149 54 54 GLU CA C 58.261 0.3 1 150 54 54 GLU CB C 30.742 0.3 1 151 54 54 GLU CG C 36.998 0.3 1 152 54 54 GLU N N 119.862 0.3 1 153 55 55 ILE H H 7.639 0.020 1 154 55 55 ILE HA H 3.345 0.020 1 155 55 55 ILE HB H 1.687 0.020 1 156 55 55 ILE HD1 H 0.406 0.020 1 157 55 55 ILE HG12 H 1.258 0.020 1 158 55 55 ILE HG13 H 1.258 0.020 1 159 55 55 ILE HG2 H 0.639 0.020 1 160 55 55 ILE C C 177.945 0.3 1 161 55 55 ILE CA C 64.533 0.3 1 162 55 55 ILE CB C 38.824 0.3 1 163 55 55 ILE CD1 C 14.980 0.3 1 164 55 55 ILE CG1 C 24.774 0.3 1 165 55 55 ILE CG2 C 16.734 0.3 1 166 55 55 ILE N N 118.743 0.3 1 167 56 56 TYR H H 8.548 0.020 1 168 56 56 TYR HA H 4.028 0.020 1 169 56 56 TYR HB2 H 2.908 0.020 2 170 56 56 TYR HB3 H 2.874 0.020 2 171 56 56 TYR HD1 H 6.960 0.020 1 172 56 56 TYR HD2 H 6.960 0.020 1 173 56 56 TYR HE1 H 6.630 0.020 1 174 56 56 TYR HE2 H 6.630 0.020 1 175 56 56 TYR C C 177.279 0.3 1 176 56 56 TYR CA C 61.046 0.3 1 177 56 56 TYR CB C 38.746 0.3 1 178 56 56 TYR N N 117.394 0.3 1 179 57 57 ALA H H 7.305 0.020 1 180 57 57 ALA HA H 3.891 0.020 1 181 57 57 ALA HB H 1.387 0.020 1 182 57 57 ALA C C 178.515 0.3 1 183 57 57 ALA CA C 53.867 0.3 1 184 57 57 ALA CB C 18.567 0.3 1 185 57 57 ALA N N 116.845 0.3 1 186 58 58 GLN H H 7.182 0.020 1 187 58 58 GLN HA H 4.182 0.020 1 188 58 58 GLN HB2 H 1.770 0.020 2 189 58 58 GLN HB3 H 2.261 0.020 2 190 58 58 GLN HE21 H 7.519 0.020 1 191 58 58 GLN HE22 H 6.671 0.020 1 192 58 58 GLN HG2 H 2.373 0.020 1 193 58 58 GLN HG3 H 2.373 0.020 1 194 58 58 GLN C C 176.015 0.3 1 195 58 58 GLN CA C 54.679 0.3 1 196 58 58 GLN CB C 29.584 0.3 1 197 58 58 GLN CG C 32.830 0.3 1 198 58 58 GLN N N 113.228 0.3 1 199 58 58 GLN NE2 N 112.312 0.3 1 200 59 59 ILE H H 7.051 0.020 1 201 59 59 ILE HA H 3.829 0.020 1 202 59 59 ILE HB H 1.762 0.020 1 203 59 59 ILE HD1 H 0.602 0.020 1 204 59 59 ILE HG12 H 1.274 0.020 2 205 59 59 ILE HG13 H 1.748 0.020 2 206 59 59 ILE HG2 H 0.479 0.020 1 207 59 59 ILE CA C 57.557 0.3 1 208 59 59 ILE CB C 36.090 0.3 1 209 59 59 ILE CD1 C 10.969 0.3 1 210 59 59 ILE CG1 C 26.669 0.3 1 211 59 59 ILE CG2 C 17.298 0.3 1 212 59 59 ILE N N 121.926 0.3 1 213 60 60 PRO HA H 4.049 0.020 1 214 60 60 PRO HB2 H 2.139 0.020 2 215 60 60 PRO HB3 H 1.758 0.020 2 216 60 60 PRO HD2 H 3.697 0.020 2 217 60 60 PRO HD3 H 3.487 0.020 2 218 60 60 PRO HG2 H 1.875 0.020 2 219 60 60 PRO HG3 H 1.811 0.020 2 220 60 60 PRO CA C 63.775 0.3 1 221 60 60 PRO CB C 32.050 0.3 1 222 60 60 PRO CD C 51.114 0.3 1 223 60 60 PRO CG C 27.238 0.3 1 224 61 61 GLN H H 8.772 0.020 1 225 61 61 GLN HA H 3.772 0.020 1 226 61 61 GLN HB2 H 1.902 0.020 1 227 61 61 GLN HB3 H 1.902 0.020 1 228 61 61 GLN HE21 H 7.423 0.020 1 229 61 61 GLN HE22 H 6.687 0.020 1 230 61 61 GLN HG2 H 2.277 0.020 1 231 61 61 GLN HG3 H 2.277 0.020 1 232 61 61 GLN C C 178.654 0.3 1 233 61 61 GLN CA C 58.761 0.3 1 234 61 61 GLN CB C 28.318 0.3 1 235 61 61 GLN CG C 33.929 0.3 1 236 61 61 GLN N N 126.284 0.3 1 237 61 61 GLN NE2 N 112.666 0.3 1 238 62 62 GLU H H 9.471 0.020 1 239 62 62 GLU HA H 3.971 0.020 1 240 62 62 GLU HB2 H 1.821 0.020 1 241 62 62 GLU HB3 H 1.821 0.020 1 242 62 62 GLU HG2 H 1.895 0.020 2 243 62 62 GLU HG3 H 1.737 0.020 2 244 62 62 GLU C C 177.376 0.3 1 245 62 62 GLU CA C 58.072 0.3 1 246 62 62 GLU CB C 28.164 0.3 1 247 62 62 GLU CG C 31.139 0.3 1 248 62 62 GLU N N 118.102 0.3 1 249 63 63 LEU H H 6.792 0.020 1 250 63 63 LEU HA H 3.717 0.020 1 251 63 63 LEU HB2 H 0.722 0.020 2 252 63 63 LEU HB3 H 0.030 0.020 2 253 63 63 LEU HD1 H -0.259 0.020 1 254 63 63 LEU HD2 H 0.356 0.020 1 255 63 63 LEU HG H 0.933 0.020 1 256 63 63 LEU C C 176.570 0.3 1 257 63 63 LEU CA C 56.173 0.3 1 258 63 63 LEU CB C 39.610 0.3 1 259 63 63 LEU CD1 C 24.302 0.3 1 260 63 63 LEU CD2 C 21.543 0.3 1 261 63 63 LEU CG C 26.622 0.3 1 262 63 63 LEU N N 118.573 0.3 1 263 64 64 GLU H H 7.589 0.020 1 264 64 64 GLU HA H 3.782 0.020 1 265 64 64 GLU HB2 H 2.055 0.020 1 266 64 64 GLU HB3 H 2.055 0.020 1 267 64 64 GLU HG2 H 2.013 0.020 2 268 64 64 GLU HG3 H 2.055 0.020 2 269 64 64 GLU C C 176.723 0.3 1 270 64 64 GLU CA C 57.031 0.3 1 271 64 64 GLU CB C 26.951 0.3 1 272 64 64 GLU CG C 36.460 0.3 1 273 64 64 GLU N N 112.960 0.3 1 274 65 65 TRP H H 8.340 0.020 1 275 65 65 TRP HA H 5.097 0.020 1 276 65 65 TRP HB2 H 3.061 0.020 1 277 65 65 TRP HB3 H 3.061 0.020 1 278 65 65 TRP HD1 H 6.863 0.020 1 279 65 65 TRP HE1 H 9.896 0.020 1 280 65 65 TRP HZ2 H 7.190 0.020 1 281 65 65 TRP CA C 54.697 0.3 1 282 65 65 TRP CB C 30.450 0.3 1 283 65 65 TRP N N 119.866 0.3 1 284 65 65 TRP NE1 N 126.441 0.3 1 285 66 66 SER HA H 4.700 0.020 1 286 66 66 SER HB2 H 4.246 0.020 2 287 66 66 SER HB3 H 3.959 0.020 2 288 66 66 SER CA C 56.340 0.3 1 289 66 66 SER CB C 66.184 0.3 1 290 67 67 LEU H H 8.622 0.020 1 291 67 67 LEU HA H 3.357 0.020 1 292 67 67 LEU HB2 H 1.335 0.020 2 293 67 67 LEU HB3 H 0.846 0.020 2 294 67 67 LEU HD1 H 0.551 0.020 1 295 67 67 LEU HD2 H 0.455 0.020 1 296 67 67 LEU HG H 1.021 0.020 1 297 67 67 LEU C C 178.779 0.3 1 298 67 67 LEU CA C 58.385 0.3 1 299 67 67 LEU CB C 41.218 0.3 1 300 67 67 LEU CD1 C 25.065 0.3 1 301 67 67 LEU CD2 C 23.353 0.3 1 302 67 67 LEU CG C 26.539 0.3 1 303 67 67 LEU N N 123.216 0.3 1 304 68 68 ALA H H 7.987 0.020 1 305 68 68 ALA HA H 3.766 0.020 1 306 68 68 ALA HB H 1.214 0.020 1 307 68 68 ALA C C 180.626 0.3 1 308 68 68 ALA CA C 55.431 0.3 1 309 68 68 ALA CB C 17.780 0.3 1 310 68 68 ALA N N 119.912 0.3 1 311 69 69 THR H H 7.781 0.020 1 312 69 69 THR HA H 3.477 0.020 1 313 69 69 THR HB H 4.098 0.020 1 314 69 69 THR HG2 H 0.146 0.020 1 315 69 69 THR C C 176.154 0.3 1 316 69 69 THR CA C 66.975 0.3 1 317 69 69 THR CB C 68.525 0.3 1 318 69 69 THR CG2 C 20.413 0.3 1 319 69 69 THR N N 118.256 0.3 1 320 70 70 VAL H H 7.373 0.020 1 321 70 70 VAL HA H 3.201 0.020 1 322 70 70 VAL HB H 2.177 0.020 1 323 70 70 VAL HG1 H 1.264 0.020 1 324 70 70 VAL HG2 H 0.764 0.020 1 325 70 70 VAL C C 177.265 0.3 1 326 70 70 VAL CA C 67.795 0.3 1 327 70 70 VAL CB C 31.342 0.3 1 328 70 70 VAL CG1 C 24.741 0.3 1 329 70 70 VAL CG2 C 21.234 0.3 1 330 70 70 VAL N N 120.502 0.3 1 331 71 71 LYS H H 8.521 0.020 1 332 71 71 LYS HA H 3.659 0.020 1 333 71 71 LYS HB2 H 1.724 0.020 1 334 71 71 LYS HB3 H 1.724 0.020 1 335 71 71 LYS HD2 H 1.495 0.020 1 336 71 71 LYS HD3 H 1.495 0.020 1 337 71 71 LYS HE2 H 2.638 0.020 2 338 71 71 LYS HE3 H 2.822 0.020 2 339 71 71 LYS HG2 H 1.414 0.020 2 340 71 71 LYS HG3 H 1.240 0.020 2 341 71 71 LYS C C 180.154 0.3 1 342 71 71 LYS CA C 61.155 0.3 1 343 71 71 LYS CB C 32.114 0.3 1 344 71 71 LYS CD C 29.519 0.3 1 345 71 71 LYS CE C 41.548 0.3 1 346 71 71 LYS CG C 25.886 0.3 1 347 71 71 LYS N N 118.966 0.3 1 348 72 72 THR H H 8.160 0.020 1 349 72 72 THR HA H 3.747 0.020 1 350 72 72 THR HB H 4.104 0.020 1 351 72 72 THR HG2 H 0.962 0.020 1 352 72 72 THR C C 177.209 0.3 1 353 72 72 THR CA C 66.978 0.3 1 354 72 72 THR CB C 68.268 0.3 1 355 72 72 THR CG2 C 21.242 0.3 1 356 72 72 THR N N 119.017 0.3 1 357 73 73 LEU H H 7.753 0.020 1 358 73 73 LEU HA H 3.682 0.020 1 359 73 73 LEU HB2 H 1.779 0.020 1 360 73 73 LEU HB3 H 1.779 0.020 1 361 73 73 LEU HD1 H -0.056 0.020 1 362 73 73 LEU HD2 H 0.442 0.020 1 363 73 73 LEU HG H 0.025 0.020 1 364 73 73 LEU C C 178.821 0.3 1 365 73 73 LEU CA C 58.671 0.3 1 366 73 73 LEU CB C 42.182 0.3 1 367 73 73 LEU CD1 C 27.044 0.3 1 368 73 73 LEU CD2 C 23.157 0.3 1 369 73 73 LEU CG C 27.004 0.3 1 370 73 73 LEU N N 123.340 0.3 1 371 74 74 LEU H H 8.341 0.020 1 372 74 74 LEU HA H 3.551 0.020 1 373 74 74 LEU HB2 H 1.560 0.020 2 374 74 74 LEU HB3 H 1.500 0.020 2 375 74 74 LEU HD1 H 0.158 0.020 1 376 74 74 LEU HD2 H -0.140 0.020 1 377 74 74 LEU HG H 1.360 0.020 1 378 74 74 LEU C C 178.832 0.3 1 379 74 74 LEU CA C 58.293 0.3 1 380 74 74 LEU CB C 40.530 0.3 1 381 74 74 LEU CD1 C 26.057 0.3 1 382 74 74 LEU CD2 C 22.961 0.3 1 383 74 74 LEU CG C 25.998 0.3 1 384 74 74 LEU N N 118.538 0.3 1 385 75 75 GLY H H 7.780 0.020 1 386 75 75 GLY HA2 H 3.648 0.020 2 387 75 75 GLY HA3 H 3.767 0.020 2 388 75 75 GLY C C 177.626 0.3 1 389 75 75 GLY CA C 47.290 0.3 1 390 75 75 GLY N N 103.878 0.3 1 391 76 76 ARG H H 7.637 0.020 1 392 76 76 ARG HA H 3.908 0.020 1 393 76 76 ARG HB2 H 1.926 0.020 2 394 76 76 ARG HB3 H 1.885 0.020 2 395 76 76 ARG HD2 H 2.972 0.020 2 396 76 76 ARG HD3 H 3.004 0.020 2 397 76 76 ARG HG2 H 1.566 0.020 2 398 76 76 ARG HG3 H 1.708 0.020 2 399 76 76 ARG C C 179.001 0.3 1 400 76 76 ARG CA C 59.378 0.3 1 401 76 76 ARG CB C 30.767 0.3 1 402 76 76 ARG CD C 43.956 0.3 1 403 76 76 ARG CG C 27.029 0.3 1 404 76 76 ARG N N 122.469 0.3 1 405 77 77 LEU H H 7.922 0.020 1 406 77 77 LEU HA H 3.812 0.020 1 407 77 77 LEU HB2 H 1.476 0.020 2 408 77 77 LEU HB3 H 1.240 0.020 2 409 77 77 LEU HD1 H 0.643 0.020 1 410 77 77 LEU HD2 H 0.784 0.020 1 411 77 77 LEU HG H 1.336 0.020 1 412 77 77 LEU C C 179.835 0.3 1 413 77 77 LEU CA C 58.306 0.3 1 414 77 77 LEU CB C 42.365 0.3 1 415 77 77 LEU CD1 C 24.566 0.3 1 416 77 77 LEU CD2 C 23.424 0.3 1 417 77 77 LEU CG C 26.768 0.3 1 418 77 77 LEU N N 120.640 0.3 1 419 78 78 VAL H H 8.287 0.020 1 420 78 78 VAL HA H 3.950 0.020 1 421 78 78 VAL HB H 2.073 0.020 1 422 78 78 VAL HG1 H 0.936 0.020 1 423 78 78 VAL HG2 H 0.839 0.020 1 424 78 78 VAL C C 181.099 0.3 1 425 78 78 VAL CA C 66.044 0.3 1 426 78 78 VAL CB C 32.287 0.3 1 427 78 78 VAL CG1 C 23.222 0.3 1 428 78 78 VAL CG2 C 20.823 0.3 1 429 78 78 VAL N N 121.179 0.3 1 430 79 79 LYS H H 7.836 0.020 1 431 79 79 LYS HA H 4.004 0.020 1 432 79 79 LYS HB2 H 1.577 0.020 1 433 79 79 LYS HB3 H 1.577 0.020 1 434 79 79 LYS HD2 H 1.889 0.020 1 435 79 79 LYS HD3 H 1.889 0.020 1 436 79 79 LYS HE2 H 2.844 0.020 1 437 79 79 LYS HE3 H 2.844 0.020 1 438 79 79 LYS HG2 H 1.434 0.020 2 439 79 79 LYS HG3 H 1.393 0.020 2 440 79 79 LYS CA C 59.189 0.3 1 441 79 79 LYS CB C 29.238 0.3 1 442 79 79 LYS CD C 31.736 0.3 1 443 79 79 LYS CE C 42.022 0.3 1 444 79 79 LYS CG C 24.957 0.3 1 445 79 79 LYS N N 123.239 0.3 1 446 80 80 LYS HA H 4.179 0.020 1 447 80 80 LYS HB2 H 1.891 0.020 1 448 80 80 LYS HB3 H 1.891 0.020 1 449 80 80 LYS CA C 57.269 0.3 1 450 80 80 LYS CB C 31.067 0.3 1 451 81 81 GLU H H 7.801 0.020 1 452 81 81 GLU HA H 4.513 0.020 1 453 81 81 GLU HB2 H 1.749 0.020 1 454 81 81 GLU HB3 H 1.749 0.020 1 455 81 81 GLU CA C 57.915 0.3 1 456 81 81 GLU CB C 26.150 0.3 1 457 81 81 GLU N N 126.946 0.3 1 458 82 82 MET H H 7.978 0.020 1 459 82 82 MET HA H 3.781 0.020 1 460 82 82 MET HB2 H 1.644 0.020 1 461 82 82 MET HB3 H 1.644 0.020 1 462 82 82 MET HG2 H 2.067 0.020 1 463 82 82 MET HG3 H 2.067 0.020 1 464 82 82 MET C C 176.695 0.3 1 465 82 82 MET CA C 57.599 0.3 1 466 82 82 MET CB C 33.067 0.3 1 467 82 82 MET CG C 36.619 0.3 1 468 82 82 MET N N 112.370 0.3 1 469 83 83 LEU H H 6.928 0.020 1 470 83 83 LEU HA H 5.042 0.020 1 471 83 83 LEU HB2 H 1.254 0.020 2 472 83 83 LEU HB3 H 1.332 0.020 2 473 83 83 LEU HD2 H 0.624 0.020 1 474 83 83 LEU C C 175.376 0.3 1 475 83 83 LEU CA C 52.193 0.3 1 476 83 83 LEU CB C 48.040 0.3 1 477 83 83 LEU CD1 C 24.746 0.3 1 478 83 83 LEU CD2 C 28.069 0.3 1 479 83 83 LEU N N 116.646 0.3 1 480 84 84 SER H H 9.089 0.020 1 481 84 84 SER HA H 4.711 0.020 1 482 84 84 SER HB2 H 3.816 0.020 2 483 84 84 SER HB3 H 3.560 0.020 2 484 84 84 SER C C 173.496 0.3 1 485 84 84 SER CA C 56.311 0.3 1 486 84 84 SER CB C 65.943 0.3 1 487 84 84 SER N N 115.366 0.3 1 488 85 85 THR H H 8.091 0.020 1 489 85 85 THR HA H 5.036 0.020 1 490 85 85 THR HB H 3.383 0.020 1 491 85 85 THR HG2 H 0.522 0.020 1 492 85 85 THR C C 173.844 0.3 1 493 85 85 THR CA C 58.919 0.3 1 494 85 85 THR CB C 71.518 0.3 1 495 85 85 THR CG2 C 21.386 0.3 1 496 85 85 THR N N 110.842 0.3 1 497 86 86 GLU H H 8.128 0.020 1 498 86 86 GLU HA H 4.413 0.020 1 499 86 86 GLU HB2 H 2.004 0.020 1 500 86 86 GLU HG2 H 1.701 0.020 1 501 86 86 GLU HG3 H 1.701 0.020 1 502 86 86 GLU C C 174.693 0.3 1 503 86 86 GLU CA C 54.405 0.3 1 504 86 86 GLU CB C 33.099 0.3 1 505 86 86 GLU CG C 29.617 0.3 1 506 86 86 GLU N N 122.318 0.3 1 507 87 87 LYS H H 8.622 0.020 1 508 87 87 LYS HA H 4.153 0.020 1 509 87 87 LYS HB2 H 1.330 0.020 2 510 87 87 LYS HB3 H 1.526 0.020 2 511 87 87 LYS HD2 H 1.544 0.020 2 512 87 87 LYS HD3 H 1.289 0.020 2 513 87 87 LYS HE2 H 2.550 0.020 1 514 87 87 LYS HE3 H 2.550 0.020 1 515 87 87 LYS HG2 H 0.893 0.020 2 516 87 87 LYS HG3 H 0.809 0.020 2 517 87 87 LYS C C 175.909 0.3 1 518 87 87 LYS CA C 56.403 0.3 1 519 87 87 LYS CB C 32.960 0.3 1 520 87 87 LYS CD C 29.207 0.3 1 521 87 87 LYS CE C 41.704 0.3 1 522 87 87 LYS CG C 24.603 0.3 1 523 87 87 LYS N N 124.854 0.3 1 524 88 88 GLU HA H 4.276 0.020 1 525 88 88 GLU HB2 H 1.701 0.020 1 526 88 88 GLU HG2 H 1.729 0.020 2 527 88 88 GLU HG3 H 1.586 0.020 2 528 88 88 GLU C C 175.998 0.3 1 529 88 88 GLU CA C 55.362 0.3 1 530 88 88 GLU CB C 30.945 0.3 1 531 88 88 GLU CG C 30.259 0.3 1 532 91 91 LYS H H 7.651 0.020 1 533 91 91 LYS HA H 4.456 0.020 1 534 91 91 LYS HB2 H 1.781 0.020 1 535 91 91 LYS HB3 H 1.781 0.020 1 536 91 91 LYS HD2 H 1.606 0.020 1 537 91 91 LYS HD3 H 1.606 0.020 1 538 91 91 LYS HG2 H 1.312 0.020 1 539 91 91 LYS HG3 H 1.312 0.020 1 540 91 91 LYS C C 174.960 0.3 1 541 91 91 LYS CA C 54.992 0.3 1 542 91 91 LYS CB C 34.855 0.3 1 543 91 91 LYS CD C 29.404 0.3 1 544 91 91 LYS CE C 42.111 0.3 1 545 91 91 LYS CG C 25.145 0.3 1 546 91 91 LYS N N 119.096 0.3 1 547 92 92 PHE H H 7.904 0.020 1 548 92 92 PHE HA H 4.772 0.020 1 549 92 92 PHE HB2 H 2.626 0.020 2 550 92 92 PHE HB3 H 2.316 0.020 2 551 92 92 PHE HD1 H 6.988 0.020 1 552 92 92 PHE HD2 H 6.988 0.020 1 553 92 92 PHE HE1 H 7.131 0.020 1 554 92 92 PHE HE2 H 7.131 0.020 1 555 92 92 PHE C C 175.183 0.3 1 556 92 92 PHE CA C 57.762 0.3 1 557 92 92 PHE CB C 40.747 0.3 1 558 92 92 PHE N N 118.936 0.3 1 559 93 93 VAL H H 8.626 0.020 1 560 93 93 VAL HA H 4.090 0.020 1 561 93 93 VAL HB H 1.645 0.020 1 562 93 93 VAL HG1 H 0.629 0.020 1 563 93 93 VAL HG2 H 0.629 0.020 1 564 93 93 VAL C C 174.856 0.3 1 565 93 93 VAL CA C 61.228 0.3 1 566 93 93 VAL CB C 33.595 0.3 1 567 93 93 VAL CG1 C 20.775 0.3 1 568 93 93 VAL N N 120.649 0.3 1 569 94 94 TYR H H 8.950 0.020 1 570 94 94 TYR HA H 5.029 0.020 1 571 94 94 TYR HB2 H 2.489 0.020 2 572 94 94 TYR HB3 H 2.768 0.020 2 573 94 94 TYR HD1 H 6.849 0.020 1 574 94 94 TYR HD2 H 6.849 0.020 1 575 94 94 TYR HE1 H 6.460 0.020 1 576 94 94 TYR HE2 H 6.460 0.020 1 577 94 94 TYR C C 175.242 0.3 1 578 94 94 TYR CA C 57.619 0.3 1 579 94 94 TYR CB C 41.447 0.3 1 580 94 94 TYR N N 125.589 0.3 1 581 95 95 ARG H H 8.275 0.020 1 582 95 95 ARG HA H 5.001 0.020 1 583 95 95 ARG HB2 H 1.635 0.020 1 584 95 95 ARG HB3 H 1.635 0.020 1 585 95 95 ARG CA C 53.055 0.3 1 586 95 95 ARG N N 118.094 0.3 1 587 96 96 PRO HB2 H 1.760 0.020 1 588 96 96 PRO HD2 H 2.940 0.020 2 589 96 96 PRO HD3 H 2.900 0.020 2 590 96 96 PRO CA C 63.815 0.3 1 591 96 96 PRO CB C 33.778 0.3 1 592 96 96 PRO CD C 50.367 0.3 1 593 97 97 LEU H H 7.862 0.020 1 594 97 97 LEU HA H 4.054 0.020 1 595 97 97 LEU HB2 H 1.161 0.020 2 596 97 97 LEU HB3 H 1.304 0.020 2 597 97 97 LEU HD1 H 0.605 0.020 1 598 97 97 LEU HD2 H 0.716 0.020 1 599 97 97 LEU HG H 1.302 0.020 1 600 97 97 LEU CA C 55.208 0.3 1 601 97 97 LEU CB C 42.072 0.3 1 602 97 97 LEU CD1 C 23.008 0.3 1 603 97 97 LEU CD2 C 24.632 0.3 1 604 97 97 LEU CG C 26.514 0.3 1 605 97 97 LEU N N 119.401 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $CARA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700.13 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 43 VAL N 0.987 0.04935 2 44 ILE N 1.047 0.05235 3 45 TRP N 0.988 0.0494 4 46 SER N 1.001 0.05005 5 47 LEU N 1.048 0.0524 6 48 GLY N 1.005 0.05025 7 49 GLU N 0.998 0.0499 8 50 ALA N 1.059 0.05295 9 51 ARG N 0.932 0.0466 10 52 VAL N 1.05 0.0525 11 53 ASP N 1.105 0.05525 12 54 GLU N 0.928 0.0464 13 55 ILE N 0.976 0.0488 14 56 TYR N 0.901 0.04505 15 57 ALA N 0.968 0.0484 16 58 GLN N 0.928 0.0464 17 59 ILE N 0.888 0.0444 18 61 GLN N 1.219 0.06095 19 62 GLU N 1.315 0.06575 20 63 LEU N 1.08 0.054 21 64 GLU N 1.105 0.05525 22 65 TRP N 1.003 0.05015 23 67 LEU N 1.289 0.06445 24 68 ALA N 1.43 0.0715 25 69 THR N 1.153 0.05765 26 70 VAL N 0.963 0.04815 27 71 LYS N 0.963 0.04815 28 72 THR N 1.047 0.05235 29 73 LEU N 0.955 0.04775 30 74 LEU N 0.871 0.04355 31 75 GLY N 0.97 0.0485 32 76 ARG N 1.032 0.0516 33 77 LEU N 1.059 0.05295 34 78 VAL N 0.959 0.04795 35 79 LYS N 0.972 0.0486 36 81 GLU N 1.383 0.06915 37 82 MET N 0.989 0.04945 38 83 LEU N 0.96 0.048 39 84 SER N 1.027 0.05135 40 85 THR N 1.146 0.0573 41 86 GLU N 1.119 0.05595 42 87 LYS N 1.419 0.07095 43 88 GLU N 1.45 0.0725 44 91 LYS N 1.623 0.08115 45 92 PHE N 1.386 0.0693 46 93 VAL N 1.147 0.05735 47 94 TYR N 1.074 0.0537 48 95 ARG N 1.072 0.0536 49 97 LEU N 1.665 0.1025 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $CARA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700.13 _T2_coherence_type Nxy _T2_value_units s-1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 43 VAL N 28.31 1.4155 . . 2 44 ILE N 25.01 1.2505 . . 3 45 TRP N 24.46 1.223 . . 4 46 SER N 25.63 1.2815 . . 5 47 LEU N 24.14 1.207 . . 6 48 GLY N 20.62 1.031 . . 7 49 GLU N 16.69 0.8345 . . 8 50 ALA N 20.19 1.0095 . . 9 51 ARG N 21.46 1.073 . . 10 52 VAL N 24.24 1.212 . . 11 53 ASP N 22.43 1.1215 . . 12 54 GLU N 21.69 1.0845 . . 13 55 ILE N 23.24 1.162 . . 14 56 TYR N 21.39 1.0695 . . 15 57 ALA N 21.06 1.053 . . 16 58 GLN N 19.77 0.9885 . . 17 59 ILE N 23.89 1.1945 . . 18 61 GLN N 21.32 1.066 . . 19 62 GLU N 23.23 1.1615 . . 20 63 LEU N 32.81 1.6405 . . 21 64 GLU N 24.32 1.216 . . 22 65 TRP N 22.67 1.1335 . . 23 67 LEU N 26.66 1.333 . . 24 68 ALA N 30.75 1.5375 . . 25 69 THR N 25.19 1.2595 . . 26 70 VAL N 23.94 1.197 . . 27 71 LYS N 23.65 1.1825 . . 28 72 THR N 24.75 1.2375 . . 29 73 LEU N 23.55 1.1775 . . 30 74 LEU N 23.62 1.181 . . 31 75 GLY N 19.16 0.958 . . 32 76 ARG N 25.83 1.2915 . . 33 77 LEU N 23.9 1.195 . . 34 78 VAL N 21.62 1.081 . . 35 79 LYS N 23.21 1.1605 . . 36 81 GLU N 8.973 0.44865 . . 37 82 MET N 21.37 1.0685 . . 38 83 LEU N 19.58 0.979 . . 39 84 SER N 20.46 1.023 . . 40 85 THR N 20.19 1.0095 . . 41 86 GLU N 21 1.05 . . 42 87 LYS N 27.06 1.353 . . 43 88 GLU N 26.89 1.3445 . . 44 91 LYS N 21.52 1.076 . . 45 92 PHE N 20.65 1.0325 . . 46 93 VAL N 26.73 1.3365 . . 47 94 TYR N 21.8 1.09 . . 48 95 ARG N 25.86 1.293 . . 49 97 LEU N 8.621 0.43105 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700.13 _Mol_system_component_name entity _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 43 VAL 0.853 0.043 44 ILE 0.766 0.038 45 TRP 0.837 0.042 46 SER 0.94 0.047 47 LEU 0.739 0.037 48 GLY 0.852 0.043 49 GLU 0.52 0.026 50 ALA 0.703 0.035 51 ARG 0.75 0.037 52 VAL 0.691 0.035 53 ASP 0.771 0.039 54 GLU 0.809 0.04 55 ILE 0.793 0.04 56 TYR 0.777 0.039 57 ALA 0.752 0.038 58 GLN 0.784 0.039 59 ILE 0.728 0.036 61 GLN 0.731 0.037 62 GLU 0.617 0.031 63 LEU 0.798 0.04 64 GLU 0.813 0.041 65 TRP 0.589 0.029 67 LEU 0.85 0.042 68 ALA 0.749 0.037 69 THR 0.795 0.04 70 VAL 0.82 0.041 71 LYS 0.805 0.04 72 THR 0.806 0.04 73 LEU 0.855 0.043 74 LEU 0.785 0.039 75 GLY 0.857 0.043 76 ARG 0.787 0.039 77 LEU 0.699 0.035 78 VAL 0.719 0.036 79 LYS 0.841 0.042 81 GLU 0.151 0.008 82 MET 0.807 0.04 83 LEU 0.729 0.036 84 SER 0.799 0.04 85 THR 0.789 0.039 86 GLU 0.718 0.036 87 LYS 0.63 0.031 88 GLU 0.624 0.031 91 LYS 0.543 0.027 92 PHE 0.608 0.03 93 VAL 0.728 0.036 94 TYR 0.791 0.04 95 ARG 0.704 0.035 97 LEU 0.19 0.009 stop_ save_