data_17266 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C-terminal domain of SilB from Cupriavidus metallidurans ; _BMRB_accession_number 17266 _BMRB_flat_file_name bmr17266.str _Entry_type original _Submission_date 2010-10-25 _Accession_date 2010-10-25 _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 Bersch Beate . . 2 Derfoufi Kheiro-Mouna . . 3 Vandenbussche Guy . . 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" 445 "13C chemical shifts" 335 "15N chemical shifts" 89 "T1 relaxation values" 64 "T2 relaxation values" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'changed T2 units from s-1 to s' 2011-03-24 update BMRB 'update entry citation' 2011-02-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and Metal Binding Characterization of the C-Terminal Metallochaperone Domain of Membrane Fusion Protein SilB from Cupriavidus metallidurans CH34.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21299248 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bersch Beate . . 2 Derfoufi Kheiro-Mouna . . 3 'De Angelis' Fabien . . 4 Auquier Vanessa . . 5 'Ngonlong Ekende' Elisabeth . . 6 Mergeay Max . . 7 Ruysschaert Jean-Marie . . 8 Vandenbussche Guy . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2194 _Page_last 2204 _Year 2011 _Details . loop_ _Keyword 'copper resistance' 'heavy metal efflux' 'resistance nodulation cell division' 'silver resistance' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SilB(440-521) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SilB(440-521) $SilB(440-521) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'metal sequestration' 'metal trafficking' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SilB(440-521) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SilB(440-521) _Molecular_mass 8540.854 _Mol_thiol_state 'not present' loop_ _Biological_function 'metal chaperon' 'metal efflux' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GPEHRAVGRIQSIGERSLII AHEAIPSAQWGAMTMEFAAP PAGLPQGLKAGDRVAFSFRL DPHGMATLVTVAPQVQTAGA KP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLU 4 HIS 5 ARG 6 ALA 7 VAL 8 GLY 9 ARG 10 ILE 11 GLN 12 SER 13 ILE 14 GLY 15 GLU 16 ARG 17 SER 18 LEU 19 ILE 20 ILE 21 ALA 22 HIS 23 GLU 24 ALA 25 ILE 26 PRO 27 SER 28 ALA 29 GLN 30 TRP 31 GLY 32 ALA 33 MET 34 THR 35 MET 36 GLU 37 PHE 38 ALA 39 ALA 40 PRO 41 PRO 42 ALA 43 GLY 44 LEU 45 PRO 46 GLN 47 GLY 48 LEU 49 LYS 50 ALA 51 GLY 52 ASP 53 ARG 54 VAL 55 ALA 56 PHE 57 SER 58 PHE 59 ARG 60 LEU 61 ASP 62 PRO 63 HIS 64 GLY 65 MET 66 ALA 67 THR 68 LEU 69 VAL 70 THR 71 VAL 72 ALA 73 PRO 74 GLN 75 VAL 76 GLN 77 THR 78 ALA 79 GLY 80 ALA 81 LYS 82 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2L55 "Solution Structure Of The C-Terminal Domain Of Silb From Cupriavidus Metallidurans" 100.00 82 100.00 100.00 3.68e-50 EMBL CAI11314 "silver efflux protein [Cupriavidus metallidurans CH34]" 100.00 521 100.00 100.00 3.43e-47 GB ABF12994 "SilB,Silver efflux protein, MFP component of the three components proton antiporter metal efflux system [Cupriavidus metallidur" 100.00 521 100.00 100.00 3.43e-47 GB ELA00440 "silver efflux protein [Cupriavidus sp. HMR-1]" 100.00 520 97.56 98.78 5.79e-46 REF WP_008642712 "MULTISPECIES: silver efflux protein [Cupriavidus]" 100.00 520 97.56 98.78 5.79e-46 REF WP_011229392 "RND transporter MFP subunit [Cupriavidus metallidurans]" 100.00 521 100.00 100.00 3.43e-47 REF WP_017510653 "MULTISPECIES: RND transporter MFP subunit [Cupriavidus]" 100.00 521 100.00 100.00 3.30e-47 REF YP_145665 "silver efflux protein [Cupriavidus metallidurans CH34]" 100.00 521 100.00 100.00 3.43e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $SilB(440-521) 'Cupriavidus metallidurans' . Bacteria . Cupriavidus metallidurans CH34 silB 'residues 440 to 521 (numbering of the unprocessed protein)' 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 $SilB(440-521) 'recombinant technology' . Escherichia coli BL21(DE3) pET30b 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 $SilB(440-521) 1 mM '[U-100% 15N]' MES 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SilB(440-521) 1 mM '[U-100% 13C; U-100% 15N]' MES 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SilB(440-521) 1 mM '[U-100% 15N]' MES 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_BATCH _Saveframe_category software _Name BATCH _Version . loop_ _Vendor _Address _Electronic_address 'Lescop, Brutscher' . bernhard.brutscher@ibs.fr stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_UNIO08 _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Curvefit _Saveframe_category software _Name CurveFit _Version . loop_ _Vendor _Address _Electronic_address 'AG Palmer' . agp6@columbia.edu stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'determination of dihedral angles' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details cryoprobe save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D-intraHNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-intraHNCA _Sample_label $sample_2 save_ save_3D-intraHN(CA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-intraHN(CA)CB _Sample_label $sample_2 save_ save_2D_1H-15N_HADAMAC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HADAMAC' _Sample_label $sample_2 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_T1_relaxation_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 relaxation' _Sample_label $sample_1 save_ save_T1rho_relaxation_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1rho relaxation' _Sample_label $sample_1 save_ save_T2_relaxation_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 relaxation' _Sample_label $sample_1 save_ save_Heteronuclear_NOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'Heteronuclear NOE' _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' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 4.77 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_assignments_silb _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SilB(440-521) _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.014 . 2 2 1 1 GLY HA3 H 3.932 . 2 3 1 1 GLY CA C 43.322 . 1 4 2 2 PRO HA H 4.306 . 1 5 2 2 PRO HB2 H 2.079 . 2 6 2 2 PRO HB3 H 1.524 . 2 7 2 2 PRO HD2 H 3.531 . 2 8 2 2 PRO HD3 H 3.477 . 2 9 2 2 PRO HG2 H 1.915 . 2 10 2 2 PRO HG3 H 1.715 . 2 11 2 2 PRO C C 175.072 . 1 12 2 2 PRO CA C 62.756 . 1 13 2 2 PRO CB C 32.466 . 1 14 2 2 PRO CD C 49.700 . 1 15 2 2 PRO CG C 26.785 . 1 16 3 3 GLU H H 8.047 . 1 17 3 3 GLU HA H 4.274 . 1 18 3 3 GLU HB2 H 1.661 . 1 19 3 3 GLU HB3 H 1.661 . 2 20 3 3 GLU HG2 H 1.933 . 1 21 3 3 GLU HG3 H 1.869 . 2 22 3 3 GLU C C 175.097 . 1 23 3 3 GLU CA C 55.133 . 1 24 3 3 GLU CB C 31.357 . 1 25 3 3 GLU CG C 37.009 . 1 26 3 3 GLU N N 119.910 . 1 27 4 4 HIS H H 8.237 . 1 28 4 4 HIS HA H 4.220 . 1 29 4 4 HIS HB2 H 1.854 . 1 30 4 4 HIS HB3 H 0.906 . 1 31 4 4 HIS HD2 H 6.111 . 1 32 4 4 HIS HE1 H 7.334 . 1 33 4 4 HIS C C 173.938 . 1 34 4 4 HIS CA C 54.870 . 1 35 4 4 HIS CB C 32.755 . 1 36 4 4 HIS CD2 C 119.093 . 1 37 4 4 HIS CE1 C 138.872 . 1 38 4 4 HIS N N 124.145 . 1 39 4 4 HIS ND1 N 241.397 . 1 40 4 4 HIS NE2 N 165.338 . 1 41 5 5 ARG H H 8.548 . 1 42 5 5 ARG HA H 4.711 . 1 43 5 5 ARG HB2 H 1.704 . 1 44 5 5 ARG HB3 H 1.534 . 1 45 5 5 ARG HD2 H 3.020 . 1 46 5 5 ARG HD3 H 3.020 . 2 47 5 5 ARG HE H 8.363 . 1 48 5 5 ARG HG2 H 1.440 . 2 49 5 5 ARG HG3 H 1.440 . 2 50 5 5 ARG C C 174.813 . 1 51 5 5 ARG CA C 54.921 . 1 52 5 5 ARG CB C 32.639 . 1 53 5 5 ARG CD C 43.410 . 1 54 5 5 ARG CG C 27.709 . 1 55 5 5 ARG N N 120.689 . 1 56 5 5 ARG NE N 91.087 . 1 57 6 6 ALA H H 8.512 . 1 58 6 6 ALA HA H 4.633 . 1 59 6 6 ALA HB H 0.682 . 1 60 6 6 ALA C C 174.991 . 1 61 6 6 ALA CA C 50.970 . 1 62 6 6 ALA CB C 24.934 . 1 63 6 6 ALA N N 123.079 . 1 64 7 7 VAL H H 8.017 . 1 65 7 7 VAL HA H 5.353 . 1 66 7 7 VAL HB H 2.035 . 1 67 7 7 VAL HG1 H 0.878 . 1 68 7 7 VAL HG2 H 0.932 . 1 69 7 7 VAL C C 175.748 . 1 70 7 7 VAL CA C 59.652 . 1 71 7 7 VAL CB C 35.752 . 1 72 7 7 VAL CG1 C 20.161 . 1 73 7 7 VAL CG2 C 21.429 . 1 74 7 7 VAL N N 115.344 . 1 75 8 8 GLY H H 8.895 . 1 76 8 8 GLY HA2 H 4.628 . 1 77 8 8 GLY HA3 H 4.087 . 1 78 8 8 GLY C C 170.303 . 1 79 8 8 GLY CA C 47.067 . 1 80 8 8 GLY N N 107.915 . 1 81 9 9 ARG H H 8.652 . 1 82 9 9 ARG HA H 5.321 . 1 83 9 9 ARG HB2 H 1.669 . 1 84 9 9 ARG HB3 H 1.669 . 1 85 9 9 ARG HD2 H 3.723 . 1 86 9 9 ARG HD3 H 3.142 . 1 87 9 9 ARG HE H 8.852 . 1 88 9 9 ARG HG2 H 1.455 . 1 89 9 9 ARG HG3 H 1.377 . 1 90 9 9 ARG C C 176.312 . 1 91 9 9 ARG CA C 53.931 . 1 92 9 9 ARG CB C 33.946 . 1 93 9 9 ARG CD C 43.565 . 1 94 9 9 ARG CG C 27.746 . 1 95 9 9 ARG N N 120.431 . 1 96 9 9 ARG NE N 83.589 . 1 97 10 10 ILE H H 9.040 . 1 98 10 10 ILE HA H 3.757 . 1 99 10 10 ILE HB H 2.030 . 1 100 10 10 ILE HD1 H 0.778 . 1 101 10 10 ILE HG12 H 1.783 . 1 102 10 10 ILE HG13 H 0.762 . 1 103 10 10 ILE HG2 H 0.666 . 1 104 10 10 ILE C C 175.910 . 1 105 10 10 ILE CA C 63.559 . 1 106 10 10 ILE CB C 38.002 . 1 107 10 10 ILE CD1 C 14.526 . 1 108 10 10 ILE CG1 C 28.219 . 1 109 10 10 ILE CG2 C 18.310 . 1 110 10 10 ILE N N 125.617 . 1 111 11 11 GLN H H 9.709 . 1 112 11 11 GLN HA H 4.453 . 1 113 11 11 GLN HB2 H 1.979 . 1 114 11 11 GLN HB3 H 1.808 . 2 115 11 11 GLN HE21 H 6.907 . 2 116 11 11 GLN HE22 H 7.209 . 1 117 11 11 GLN HG2 H 2.248 . 2 118 11 11 GLN HG3 H 2.248 . 2 119 11 11 GLN C C 175.589 . 1 120 11 11 GLN CA C 56.772 . 1 121 11 11 GLN CB C 30.576 . 1 122 11 11 GLN CG C 34.399 . 1 123 11 11 GLN N N 130.803 . 1 124 11 11 GLN NE2 N 112.019 . 1 125 12 12 SER H H 7.679 . 1 126 12 12 SER HA H 4.440 . 1 127 12 12 SER HB2 H 3.707 . 1 128 12 12 SER HB3 H 3.707 . 1 129 12 12 SER C C 171.551 . 1 130 12 12 SER CA C 57.781 . 1 131 12 12 SER CB C 64.380 . 1 132 12 12 SER N N 110.116 . 1 133 13 13 ILE H H 8.687 . 1 134 13 13 ILE HA H 4.255 . 1 135 13 13 ILE HB H 1.674 . 1 136 13 13 ILE HD1 H 0.675 . 1 137 13 13 ILE HG12 H 0.834 . 1 138 13 13 ILE HG13 H 1.355 . 1 139 13 13 ILE HG2 H 0.927 . 1 140 13 13 ILE C C 175.320 . 1 141 13 13 ILE CA C 61.612 . 1 142 13 13 ILE CB C 39.631 . 1 143 13 13 ILE CD1 C 13.969 . 1 144 13 13 ILE CG1 C 28.212 . 1 145 13 13 ILE CG2 C 17.304 . 1 146 13 13 ILE N N 123.184 . 1 147 14 14 GLY H H 8.283 . 1 148 14 14 GLY HA2 H 3.756 . 1 149 14 14 GLY HA3 H 4.574 . 1 150 14 14 GLY C C 173.097 . 1 151 14 14 GLY CA C 43.600 . 1 152 14 14 GLY N N 117.009 . 1 153 15 15 GLU H H 8.526 . 1 154 15 15 GLU HA H 4.056 . 1 155 15 15 GLU HB2 H 1.980 . 1 156 15 15 GLU HB3 H 1.980 . 1 157 15 15 GLU HG2 H 2.329 . 1 158 15 15 GLU HG3 H 2.244 . 1 159 15 15 GLU C C 178.066 . 1 160 15 15 GLU CA C 59.014 . 1 161 15 15 GLU CB C 30.361 . 1 162 15 15 GLU CG C 36.590 . 1 163 15 15 GLU N N 118.776 . 1 164 16 16 ARG H H 8.871 . 1 165 16 16 ARG HA H 4.504 . 1 166 16 16 ARG HB2 H 1.758 . 1 167 16 16 ARG HB3 H 2.061 . 1 168 16 16 ARG HD2 H 3.204 . 1 169 16 16 ARG HD3 H 3.204 . 1 170 16 16 ARG HE H 8.272 . 1 171 16 16 ARG HG2 H 1.570 . 2 172 16 16 ARG HG3 H 1.570 . 2 173 16 16 ARG C C 175.575 . 1 174 16 16 ARG CA C 54.918 . 1 175 16 16 ARG CB C 31.235 . 1 176 16 16 ARG CD C 43.320 . 1 177 16 16 ARG CG C 27.265 . 1 178 16 16 ARG N N 114.357 . 1 179 16 16 ARG NE N 87.395 . 1 180 17 17 SER H H 7.382 . 1 181 17 17 SER HA H 5.065 . 1 182 17 17 SER HB2 H 3.932 . 1 183 17 17 SER HB3 H 3.713 . 1 184 17 17 SER C C 171.488 . 1 185 17 17 SER CA C 57.262 . 1 186 17 17 SER CB C 65.402 . 1 187 17 17 SER N N 112.954 . 1 188 18 18 LEU H H 8.961 . 1 189 18 18 LEU HA H 4.908 . 1 190 18 18 LEU HB2 H 1.648 . 2 191 18 18 LEU HB3 H 1.432 . 2 192 18 18 LEU HD1 H 0.721 . 2 193 18 18 LEU HD2 H 0.923 . 2 194 18 18 LEU HG H 1.606 . 1 195 18 18 LEU C C 174.678 . 1 196 18 18 LEU CA C 54.212 . 1 197 18 18 LEU CB C 46.135 . 1 198 18 18 LEU CD1 C 26.159 . 1 199 18 18 LEU CD2 C 26.198 . 1 200 18 18 LEU N N 116.709 . 1 201 19 19 ILE H H 8.486 . 1 202 19 19 ILE HA H 4.845 . 1 203 19 19 ILE HB H 1.798 . 1 204 19 19 ILE HD1 H 0.657 . 1 205 19 19 ILE HG12 H 1.459 . 1 206 19 19 ILE HG13 H 0.866 . 1 207 19 19 ILE HG2 H 0.607 . 1 208 19 19 ILE C C 176.122 . 1 209 19 19 ILE CA C 60.999 . 1 210 19 19 ILE CB C 37.189 . 1 211 19 19 ILE CD1 C 11.994 . 1 212 19 19 ILE CG1 C 27.858 . 1 213 19 19 ILE CG2 C 18.551 . 1 214 19 19 ILE N N 122.310 . 1 215 20 20 ILE H H 9.170 . 1 216 20 20 ILE HA H 4.517 . 1 217 20 20 ILE HB H 1.620 . 1 218 20 20 ILE HD1 H -0.534 . 1 219 20 20 ILE HG12 H 1.410 . 1 220 20 20 ILE HG13 H 0.322 . 1 221 20 20 ILE HG2 H 0.425 . 1 222 20 20 ILE C C 174.058 . 1 223 20 20 ILE CA C 60.423 . 1 224 20 20 ILE CB C 41.985 . 1 225 20 20 ILE CD1 C 10.752 . 1 226 20 20 ILE CG1 C 28.073 . 1 227 20 20 ILE CG2 C 17.201 . 1 228 20 20 ILE N N 128.132 . 1 229 21 21 ALA H H 8.698 . 1 230 21 21 ALA HA H 4.999 . 1 231 21 21 ALA HB H 1.284 . 1 232 21 21 ALA C C 176.500 . 1 233 21 21 ALA CA C 51.047 . 1 234 21 21 ALA CB C 18.372 . 1 235 21 21 ALA N N 130.783 . 1 236 22 22 HIS H H 9.068 . 1 237 22 22 HIS HA H 5.628 . 1 238 22 22 HIS HB2 H 3.667 . 1 239 22 22 HIS HB3 H 3.050 . 1 240 22 22 HIS HD2 H 7.090 . 1 241 22 22 HIS HE1 H 8.142 . 1 242 22 22 HIS C C 175.707 . 1 243 22 22 HIS CA C 54.371 . 1 244 22 22 HIS CB C 33.581 . 1 245 22 22 HIS CE1 C 140.976 . 1 246 22 22 HIS N N 125.063 . 1 247 22 22 HIS ND1 N 167.231 . 1 248 22 22 HIS NE2 N 257.572 . 1 249 23 23 GLU H H 8.253 . 1 250 23 23 GLU HA H 4.503 . 1 251 23 23 GLU HB2 H 2.385 . 1 252 23 23 GLU HB3 H 2.159 . 2 253 23 23 GLU HG2 H 2.390 . 1 254 23 23 GLU HG3 H 2.454 . 1 255 23 23 GLU C C 176.306 . 1 256 23 23 GLU CA C 55.647 . 1 257 23 23 GLU CB C 30.202 . 1 258 23 23 GLU CG C 37.148 . 1 259 23 23 GLU N N 119.492 . 1 260 24 24 ALA H H 8.906 . 1 261 24 24 ALA HA H 4.088 . 1 262 24 24 ALA HB H 1.559 . 1 263 24 24 ALA C C 177.678 . 1 264 24 24 ALA CA C 54.030 . 1 265 24 24 ALA CB C 18.765 . 1 266 24 24 ALA N N 122.594 . 1 267 25 25 ILE H H 8.448 . 1 268 25 25 ILE HA H 4.794 . 1 269 25 25 ILE HB H 1.987 . 1 270 25 25 ILE HD1 H 0.613 . 1 271 25 25 ILE HG12 H 2.141 . 1 272 25 25 ILE HG13 H 1.033 . 1 273 25 25 ILE HG2 H 0.806 . 1 274 25 25 ILE CA C 58.644 . 1 275 25 25 ILE CB C 39.399 . 1 276 25 25 ILE CD1 C 14.353 . 1 277 25 25 ILE CG1 C 26.113 . 1 278 25 25 ILE CG2 C 18.623 . 1 279 25 25 ILE N N 119.652 . 1 280 26 26 PRO HA H 4.393 . 1 281 26 26 PRO HB2 H 2.386 . 1 282 26 26 PRO HB3 H 2.028 . 1 283 26 26 PRO HD2 H 4.010 . 1 284 26 26 PRO HD3 H 3.570 . 1 285 26 26 PRO HG2 H 2.180 . 1 286 26 26 PRO HG3 H 2.008 . 1 287 26 26 PRO C C 180.219 . 1 288 26 26 PRO CA C 65.602 . 1 289 26 26 PRO CB C 31.780 . 1 290 26 26 PRO CD C 50.625 . 1 291 26 26 PRO CG C 27.461 . 1 292 27 27 SER H H 8.708 . 1 293 27 27 SER HA H 4.095 . 1 294 27 27 SER HB2 H 3.844 . 1 295 27 27 SER HB3 H 4.102 . 1 296 27 27 SER C C 175.121 . 1 297 27 27 SER CA C 61.598 . 1 298 27 27 SER CB C 60.764 . 1 299 27 27 SER N N 113.534 . 1 300 28 28 ALA H H 6.959 . 1 301 28 28 ALA HA H 3.875 . 1 302 28 28 ALA HB H -0.194 . 1 303 28 28 ALA C C 174.898 . 1 304 28 28 ALA CA C 51.010 . 1 305 28 28 ALA CB C 16.944 . 1 306 28 28 ALA N N 123.853 . 1 307 29 29 GLN H H 7.849 . 1 308 29 29 GLN HA H 3.854 . 1 309 29 29 GLN HB2 H 2.286 . 1 310 29 29 GLN HB3 H 2.349 . 2 311 29 29 GLN HE21 H 7.512 . 2 312 29 29 GLN HE22 H 6.771 . 1 313 29 29 GLN HG2 H 2.294 . 1 314 29 29 GLN HG3 H 2.244 . 1 315 29 29 GLN C C 175.475 . 1 316 29 29 GLN CA C 56.926 . 1 317 29 29 GLN CB C 26.408 . 1 318 29 29 GLN CG C 34.607 . 1 319 29 29 GLN N N 112.571 . 1 320 29 29 GLN NE2 N 112.293 . 1 321 30 30 TRP H H 7.503 . 1 322 30 30 TRP HA H 5.333 . 1 323 30 30 TRP HB2 H 3.550 . 1 324 30 30 TRP HB3 H 3.111 . 1 325 30 30 TRP HD1 H 6.975 . 1 326 30 30 TRP HE1 H 9.856 . 1 327 30 30 TRP HE3 H 7.313 . 1 328 30 30 TRP HH2 H 6.745 . 1 329 30 30 TRP HZ2 H 7.421 . 1 330 30 30 TRP HZ3 H 6.546 . 1 331 30 30 TRP C C 178.584 . 1 332 30 30 TRP CA C 54.075 . 1 333 30 30 TRP CB C 32.975 . 1 334 30 30 TRP CD1 C 125.989 . 1 335 30 30 TRP CE3 C 121.741 . 1 336 30 30 TRP CH2 C 125.082 . 1 337 30 30 TRP CZ2 C 115.107 . 1 338 30 30 TRP CZ3 C 122.861 . 1 339 30 30 TRP N N 117.705 . 1 340 30 30 TRP NE1 N 126.170 . 1 341 31 31 GLY H H 8.874 . 1 342 31 31 GLY HA2 H 3.727 . 1 343 31 31 GLY HA3 H 4.318 . 1 344 31 31 GLY C C 171.440 . 1 345 31 31 GLY CA C 43.905 . 1 346 31 31 GLY N N 112.933 . 1 347 32 32 ALA H H 8.199 . 1 348 32 32 ALA HA H 4.117 . 1 349 32 32 ALA HB H 1.375 . 1 350 32 32 ALA C C 177.821 . 1 351 32 32 ALA CA C 53.154 . 1 352 32 32 ALA CB C 18.709 . 1 353 32 32 ALA N N 120.183 . 1 354 33 33 MET H H 6.912 . 1 355 33 33 MET HA H 4.405 . 1 356 33 33 MET HB2 H 1.965 . 1 357 33 33 MET HB3 H 1.965 . 2 358 33 33 MET HE H 1.683 . 1 359 33 33 MET HG2 H 2.396 . 1 360 33 33 MET HG3 H 2.275 . 1 361 33 33 MET C C 172.763 . 1 362 33 33 MET CA C 55.075 . 1 363 33 33 MET CB C 36.292 . 1 364 33 33 MET CE C 16.763 . 1 365 33 33 MET CG C 31.859 . 1 366 33 33 MET N N 121.629 . 1 367 34 34 THR H H 7.938 . 1 368 34 34 THR HA H 5.087 . 1 369 34 34 THR HB H 3.785 . 1 370 34 34 THR HG2 H 0.881 . 1 371 34 34 THR C C 173.622 . 1 372 34 34 THR CA C 61.784 . 1 373 34 34 THR CB C 69.470 . 1 374 34 34 THR CG2 C 22.468 . 1 375 34 34 THR N N 114.723 . 1 376 35 35 MET H H 8.615 . 1 377 35 35 MET HA H 4.591 . 1 378 35 35 MET HB2 H 1.960 . 1 379 35 35 MET HB3 H 1.695 . 1 380 35 35 MET HE H 1.475 . 1 381 35 35 MET HG2 H 2.046 . 1 382 35 35 MET HG3 H 1.882 . 1 383 35 35 MET C C 172.055 . 1 384 35 35 MET CA C 53.356 . 1 385 35 35 MET CB C 36.669 . 1 386 35 35 MET CE C 16.593 . 1 387 35 35 MET CG C 32.217 . 1 388 35 35 MET N N 126.084 . 1 389 36 36 GLU H H 7.953 . 1 390 36 36 GLU HA H 4.840 . 1 391 36 36 GLU HB2 H 1.861 . 1 392 36 36 GLU HB3 H 1.632 . 1 393 36 36 GLU HG2 H 2.036 . 2 394 36 36 GLU HG3 H 1.916 . 2 395 36 36 GLU C C 174.101 . 1 396 36 36 GLU CA C 55.012 . 1 397 36 36 GLU CB C 31.374 . 1 398 36 36 GLU CG C 36.523 . 1 399 36 36 GLU N N 123.947 . 1 400 37 37 PHE H H 9.128 . 1 401 37 37 PHE HA H 4.633 . 1 402 37 37 PHE HB2 H 2.528 . 1 403 37 37 PHE HB3 H 2.630 . 1 404 37 37 PHE HD1 H 6.694 . 3 405 37 37 PHE HD2 H 6.694 . 3 406 37 37 PHE HE1 H 6.234 . 3 407 37 37 PHE HE2 H 6.234 . 3 408 37 37 PHE HZ H 6.830 . 1 409 37 37 PHE C C 174.960 . 1 410 37 37 PHE CA C 56.563 . 1 411 37 37 PHE CB C 42.853 . 1 412 37 37 PHE CD1 C 133.176 . 3 413 37 37 PHE CD2 C 133.178 . 3 414 37 37 PHE CE1 C 131.897 . 3 415 37 37 PHE CE2 C 131.897 . 3 416 37 37 PHE CZ C 130.187 . 1 417 37 37 PHE N N 123.284 . 1 418 38 38 ALA H H 8.853 . 1 419 38 38 ALA HA H 4.330 . 1 420 38 38 ALA HB H 1.646 . 1 421 38 38 ALA C C 176.568 . 1 422 38 38 ALA CA C 52.508 . 1 423 38 38 ALA CB C 19.544 . 1 424 38 38 ALA N N 125.112 . 1 425 39 39 ALA H H 7.997 . 1 426 39 39 ALA HA H 4.170 . 1 427 39 39 ALA HB H 1.152 . 1 428 39 39 ALA CA C 50.740 . 1 429 39 39 ALA CB C 17.200 . 1 430 39 39 ALA N N 122.169 . 1 431 40 40 PRO HA H 4.247 . 1 432 40 40 PRO HB2 H 2.396 . 2 433 40 40 PRO HB3 H 1.946 . 2 434 40 40 PRO HD2 H 3.876 . 2 435 40 40 PRO HD3 H 3.876 . 2 436 40 40 PRO HG2 H 2.166 . 2 437 40 40 PRO HG3 H 2.081 . 2 438 40 40 PRO CA C 65.540 . 1 439 40 40 PRO CB C 31.957 . 1 440 40 40 PRO CD C 50.716 . 1 441 40 40 PRO CG C 27.607 . 1 442 41 41 PRO HA H 4.241 . 1 443 41 41 PRO HB2 H 1.939 . 1 444 41 41 PRO HB3 H 2.376 . 2 445 41 41 PRO HD2 H 3.878 . 1 446 41 41 PRO HD3 H 3.878 . 1 447 41 41 PRO HG2 H 2.152 . 1 448 41 41 PRO HG3 H 2.072 . 1 449 41 41 PRO C C 177.670 . 1 450 41 41 PRO CA C 65.518 . 1 451 41 41 PRO CB C 31.747 . 1 452 41 41 PRO CD C 50.817 . 1 453 41 41 PRO CG C 27.609 . 1 454 42 42 ALA H H 8.001 . 1 455 42 42 ALA HA H 4.314 . 1 456 42 42 ALA HB H 1.381 . 1 457 42 42 ALA C C 177.696 . 1 458 42 42 ALA CA C 52.672 . 1 459 42 42 ALA CB C 18.870 . 1 460 42 42 ALA N N 116.161 . 1 461 43 43 GLY H H 7.995 . 1 462 43 43 GLY HA2 H 3.584 . 1 463 43 43 GLY HA3 H 4.411 . 1 464 43 43 GLY C C 173.104 . 1 465 43 43 GLY CA C 43.498 . 1 466 43 43 GLY N N 106.546 . 1 467 44 44 LEU H H 8.579 . 1 468 44 44 LEU HA H 4.367 . 1 469 44 44 LEU HB2 H 1.651 . 1 470 44 44 LEU HB3 H 1.340 . 1 471 44 44 LEU HD1 H 0.748 . 2 472 44 44 LEU HD2 H 0.853 . 1 473 44 44 LEU HG H 1.650 . 1 474 44 44 LEU CA C 52.588 . 1 475 44 44 LEU CB C 41.934 . 1 476 44 44 LEU CD1 C 24.226 . 1 477 44 44 LEU CD2 C 25.829 . 1 478 44 44 LEU CG C 27.000 . 1 479 44 44 LEU N N 119.953 . 1 480 45 45 PRO HA H 4.459 . 1 481 45 45 PRO HB2 H 1.867 . 1 482 45 45 PRO HB3 H 2.385 . 1 483 45 45 PRO HD2 H 3.313 . 1 484 45 45 PRO HD3 H 3.810 . 1 485 45 45 PRO HG2 H 2.162 . 1 486 45 45 PRO HG3 H 2.023 . 1 487 45 45 PRO C C 176.150 . 1 488 45 45 PRO CA C 62.717 . 1 489 45 45 PRO CB C 31.988 . 1 490 45 45 PRO CD C 50.141 . 1 491 45 45 PRO CG C 27.564 . 1 492 46 46 GLN H H 8.497 . 1 493 46 46 GLN HA H 4.172 . 1 494 46 46 GLN HB2 H 2.075 . 1 495 46 46 GLN HB3 H 1.976 . 2 496 46 46 GLN HE21 H 7.556 . 2 497 46 46 GLN HE22 H 6.890 . 1 498 46 46 GLN HG2 H 2.437 . 1 499 46 46 GLN HG3 H 2.437 . 1 500 46 46 GLN C C 177.414 . 1 501 46 46 GLN CA C 56.520 . 1 502 46 46 GLN CB C 29.286 . 1 503 46 46 GLN CG C 34.157 . 1 504 46 46 GLN N N 120.391 . 1 505 46 46 GLN NE2 N 112.727 . 1 506 47 47 GLY H H 8.703 . 1 507 47 47 GLY HA2 H 3.698 . 1 508 47 47 GLY HA3 H 4.097 . 1 509 47 47 GLY C C 174.531 . 1 510 47 47 GLY CA C 45.631 . 1 511 47 47 GLY N N 109.143 . 1 512 48 48 LEU H H 7.351 . 1 513 48 48 LEU HA H 4.359 . 1 514 48 48 LEU HB2 H 1.724 . 2 515 48 48 LEU HB3 H 1.099 . 2 516 48 48 LEU HD1 H 0.707 . 1 517 48 48 LEU HD2 H 0.780 . 2 518 48 48 LEU HG H 1.586 . 1 519 48 48 LEU C C 176.051 . 1 520 48 48 LEU CA C 54.954 . 1 521 48 48 LEU CB C 42.885 . 1 522 48 48 LEU CD1 C 23.046 . 1 523 48 48 LEU CD2 C 26.539 . 1 524 48 48 LEU CG C 26.421 . 1 525 48 48 LEU N N 119.647 . 1 526 49 49 LYS H H 8.672 . 1 527 49 49 LYS HA H 4.514 . 1 528 49 49 LYS HB2 H 1.719 . 1 529 49 49 LYS HB3 H 1.671 . 1 530 49 49 LYS HD2 H 1.647 . 1 531 49 49 LYS HD3 H 1.644 . 1 532 49 49 LYS HE2 H 3.006 . 1 533 49 49 LYS HE3 H 3.006 . 2 534 49 49 LYS HG2 H 1.456 . 1 535 49 49 LYS HG3 H 1.268 . 1 536 49 49 LYS C C 175.264 . 1 537 49 49 LYS CA C 54.517 . 1 538 49 49 LYS CB C 36.017 . 1 539 49 49 LYS CD C 29.059 . 1 540 49 49 LYS CE C 41.986 . 1 541 49 49 LYS CG C 23.528 . 1 542 49 49 LYS N N 121.086 . 1 543 50 50 ALA H H 8.589 . 1 544 50 50 ALA HA H 3.601 . 1 545 50 50 ALA HB H 1.251 . 1 546 50 50 ALA C C 177.957 . 1 547 50 50 ALA CA C 53.838 . 1 548 50 50 ALA CB C 17.520 . 1 549 50 50 ALA N N 122.795 . 1 550 51 51 GLY H H 9.106 . 1 551 51 51 GLY HA2 H 3.571 . 1 552 51 51 GLY HA3 H 4.467 . 1 553 51 51 GLY C C 174.637 . 1 554 51 51 GLY CA C 44.768 . 1 555 51 51 GLY N N 112.752 . 1 556 52 52 ASP H H 7.975 . 1 557 52 52 ASP HA H 4.551 . 1 558 52 52 ASP HB2 H 2.767 . 1 559 52 52 ASP HB3 H 2.420 . 1 560 52 52 ASP C C 176.276 . 1 561 52 52 ASP CA C 55.811 . 1 562 52 52 ASP CB C 40.841 . 1 563 52 52 ASP N N 121.581 . 1 564 53 53 ARG H H 8.735 . 1 565 53 53 ARG HA H 5.032 . 1 566 53 53 ARG HB2 H 1.993 . 1 567 53 53 ARG HB3 H 1.765 . 1 568 53 53 ARG HD2 H 3.205 . 1 569 53 53 ARG HD3 H 3.205 . 2 570 53 53 ARG HE H 8.710 . 1 571 53 53 ARG HG2 H 1.760 . 1 572 53 53 ARG HG3 H 1.534 . 1 573 53 53 ARG C C 176.809 . 1 574 53 53 ARG CA C 55.627 . 1 575 53 53 ARG CB C 30.550 . 1 576 53 53 ARG CD C 43.507 . 1 577 53 53 ARG CG C 28.242 . 1 578 53 53 ARG N N 122.765 . 1 579 53 53 ARG NE N 92.454 . 1 580 54 54 VAL H H 9.279 . 1 581 54 54 VAL HA H 5.157 . 1 582 54 54 VAL HB H 2.013 . 1 583 54 54 VAL HG1 H 0.559 . 1 584 54 54 VAL HG2 H 0.661 . 1 585 54 54 VAL C C 174.056 . 1 586 54 54 VAL CA C 58.721 . 1 587 54 54 VAL CB C 35.963 . 1 588 54 54 VAL CG1 C 17.551 . 1 589 54 54 VAL CG2 C 22.684 . 1 590 54 54 VAL N N 116.753 . 1 591 55 55 ALA H H 8.829 . 1 592 55 55 ALA HA H 5.244 . 1 593 55 55 ALA HB H 1.406 . 1 594 55 55 ALA C C 176.904 . 1 595 55 55 ALA CA C 50.835 . 1 596 55 55 ALA CB C 20.601 . 1 597 55 55 ALA N N 124.266 . 1 598 56 56 PHE H H 9.060 . 1 599 56 56 PHE HA H 5.351 . 1 600 56 56 PHE HB2 H 3.241 . 1 601 56 56 PHE HB3 H 2.765 . 1 602 56 56 PHE HD1 H 6.596 . 3 603 56 56 PHE HD2 H 6.596 . 3 604 56 56 PHE HE1 H 6.224 . 3 605 56 56 PHE HE2 H 6.224 . 3 606 56 56 PHE HZ H 6.468 . 1 607 56 56 PHE C C 171.460 . 1 608 56 56 PHE CA C 55.359 . 1 609 56 56 PHE CB C 41.657 . 1 610 56 56 PHE CD1 C 133.054 . 3 611 56 56 PHE CD2 C 133.054 . 3 612 56 56 PHE CE1 C 131.771 . 3 613 56 56 PHE CE2 C 131.771 . 3 614 56 56 PHE CZ C 129.938 . 1 615 56 56 PHE N N 120.596 . 1 616 57 57 SER H H 8.957 . 1 617 57 57 SER HA H 5.831 . 1 618 57 57 SER HB2 H 3.765 . 2 619 57 57 SER HB3 H 3.648 . 2 620 57 57 SER C C 174.737 . 1 621 57 57 SER CA C 55.638 . 1 622 57 57 SER CB C 67.285 . 1 623 57 57 SER N N 114.097 . 1 624 58 58 PHE H H 9.046 . 1 625 58 58 PHE HA H 5.683 . 1 626 58 58 PHE HB2 H 3.121 . 2 627 58 58 PHE HB3 H 3.034 . 2 628 58 58 PHE HD1 H 6.832 . 3 629 58 58 PHE HD2 H 6.832 . 3 630 58 58 PHE HE1 H 6.634 . 3 631 58 58 PHE HE2 H 6.634 . 3 632 58 58 PHE HZ H 6.314 . 1 633 58 58 PHE C C 171.287 . 1 634 58 58 PHE CA C 56.363 . 1 635 58 58 PHE CB C 42.651 . 1 636 58 58 PHE CD1 C 133.548 . 3 637 58 58 PHE CD2 C 133.548 . 3 638 58 58 PHE CE1 C 131.995 . 3 639 58 58 PHE CE2 C 131.995 . 3 640 58 58 PHE N N 117.762 . 1 641 59 59 ARG H H 9.016 . 1 642 59 59 ARG HA H 4.885 . 1 643 59 59 ARG HB2 H 1.749 . 2 644 59 59 ARG HB3 H 1.648 . 2 645 59 59 ARG HD2 H 3.130 . 2 646 59 59 ARG HD3 H 3.130 . 2 647 59 59 ARG HG2 H 1.452 . 1 648 59 59 ARG HG3 H 1.452 . 2 649 59 59 ARG C C 175.164 . 1 650 59 59 ARG CA C 53.977 . 1 651 59 59 ARG CB C 34.522 . 1 652 59 59 ARG CD C 43.432 . 1 653 59 59 ARG CG C 28.114 . 1 654 59 59 ARG N N 117.633 . 1 655 60 60 LEU H H 9.054 . 1 656 60 60 LEU HA H 5.158 . 1 657 60 60 LEU HB2 H 1.574 . 1 658 60 60 LEU HB3 H 1.715 . 1 659 60 60 LEU HD1 H 1.006 . 1 660 60 60 LEU HD2 H 0.906 . 1 661 60 60 LEU HG H 1.653 . 1 662 60 60 LEU C C 176.512 . 1 663 60 60 LEU CA C 53.968 . 1 664 60 60 LEU CB C 44.145 . 1 665 60 60 LEU CD1 C 24.099 . 1 666 60 60 LEU CD2 C 24.866 . 1 667 60 60 LEU CG C 27.492 . 1 668 60 60 LEU N N 122.949 . 1 669 61 61 ASP H H 8.542 . 1 670 61 61 ASP HA H 4.953 . 1 671 61 61 ASP HB2 H 3.179 . 1 672 61 61 ASP HB3 H 2.844 . 1 673 61 61 ASP CA C 52.372 . 1 674 61 61 ASP CB C 41.237 . 1 675 61 61 ASP N N 125.799 . 1 676 62 62 PRO HA H 4.344 . 1 677 62 62 PRO HB2 H 2.324 . 1 678 62 62 PRO HB3 H 1.393 . 1 679 62 62 PRO HD2 H 3.594 . 1 680 62 62 PRO HD3 H 3.883 . 1 681 62 62 PRO HG2 H 1.951 . 1 682 62 62 PRO HG3 H 1.951 . 1 683 62 62 PRO C C 177.038 . 1 684 62 62 PRO CA C 64.898 . 1 685 62 62 PRO CB C 32.106 . 1 686 62 62 PRO CD C 51.529 . 1 687 62 62 PRO CG C 27.839 . 1 688 63 63 HIS H H 8.371 . 1 689 63 63 HIS HA H 4.770 . 1 690 63 63 HIS HB2 H 3.479 . 2 691 63 63 HIS HB3 H 3.240 . 2 692 63 63 HIS HD2 H 7.211 . 1 693 63 63 HIS HE1 H 8.404 . 1 694 63 63 HIS C C 175.016 . 1 695 63 63 HIS CA C 54.999 . 1 696 63 63 HIS CB C 29.067 . 1 697 63 63 HIS CD2 C 120.892 . 1 698 63 63 HIS CE1 C 137.920 . 1 699 63 63 HIS N N 114.217 . 1 700 63 63 HIS ND1 N 187.364 . 1 701 63 63 HIS NE2 N 176.179 . 1 702 64 64 GLY H H 8.330 . 1 703 64 64 GLY HA2 H 4.242 . 1 704 64 64 GLY HA3 H 3.797 . 1 705 64 64 GLY C C 174.501 . 1 706 64 64 GLY CA C 45.800 . 1 707 64 64 GLY N N 108.432 . 1 708 65 65 MET H H 8.311 . 1 709 65 65 MET HA H 4.508 . 1 710 65 65 MET HB2 H 2.078 . 1 711 65 65 MET HB3 H 2.078 . 1 712 65 65 MET HE H 2.030 . 1 713 65 65 MET HG2 H 2.565 . 2 714 65 65 MET HG3 H 2.484 . 1 715 65 65 MET C C 176.321 . 1 716 65 65 MET CA C 55.081 . 1 717 65 65 MET CB C 32.769 . 1 718 65 65 MET CE C 17.074 . 1 719 65 65 MET CG C 32.096 . 1 720 65 65 MET N N 120.813 . 1 721 66 66 ALA H H 9.066 . 1 722 66 66 ALA HA H 5.349 . 1 723 66 66 ALA HB H 1.380 . 1 724 66 66 ALA C C 177.029 . 1 725 66 66 ALA CA C 51.887 . 1 726 66 66 ALA CB C 22.369 . 1 727 66 66 ALA N N 130.271 . 1 728 67 67 THR H H 9.166 . 1 729 67 67 THR HA H 4.746 . 1 730 67 67 THR HB H 3.949 . 1 731 67 67 THR HG2 H 1.285 . 1 732 67 67 THR C C 174.141 . 1 733 67 67 THR CA C 62.551 . 1 734 67 67 THR CB C 71.156 . 1 735 67 67 THR CG2 C 20.879 . 1 736 67 67 THR N N 119.732 . 1 737 68 68 LEU H H 9.328 . 1 738 68 68 LEU HA H 4.533 . 1 739 68 68 LEU HB2 H 1.785 . 1 740 68 68 LEU HB3 H 1.201 . 1 741 68 68 LEU HD1 H 0.598 . 1 742 68 68 LEU HD2 H 0.619 . 2 743 68 68 LEU C C 175.423 . 1 744 68 68 LEU CA C 56.337 . 1 745 68 68 LEU CB C 43.354 . 1 746 68 68 LEU CD1 C 24.264 . 1 747 68 68 LEU CD2 C 26.334 . 1 748 68 68 LEU CG C 26.334 . 1 749 68 68 LEU N N 126.607 . 1 750 69 69 VAL H H 9.019 . 1 751 69 69 VAL HA H 4.096 . 1 752 69 69 VAL HB H 1.985 . 1 753 69 69 VAL HG1 H 0.893 . 1 754 69 69 VAL C C 176.415 . 1 755 69 69 VAL CA C 64.455 . 1 756 69 69 VAL CB C 32.659 . 1 757 69 69 VAL CG1 C 21.299 . 1 758 69 69 VAL CG2 C 21.299 . 1 759 69 69 VAL N N 121.437 . 1 760 70 70 THR H H 7.389 . 1 761 70 70 THR HA H 4.770 . 1 762 70 70 THR HB H 4.119 . 1 763 70 70 THR HG2 H 1.132 . 1 764 70 70 THR C C 172.795 . 1 765 70 70 THR CA C 60.176 . 1 766 70 70 THR CB C 72.391 . 1 767 70 70 THR CG2 C 21.549 . 1 768 70 70 THR N N 109.090 . 1 769 71 71 VAL H H 8.424 . 1 770 71 71 VAL HA H 4.669 . 1 771 71 71 VAL HB H 2.138 . 1 772 71 71 VAL HG1 H 0.800 . 1 773 71 71 VAL HG2 H 0.762 . 1 774 71 71 VAL C C 172.025 . 1 775 71 71 VAL CA C 61.546 . 1 776 71 71 VAL CB C 33.759 . 1 777 71 71 VAL CG1 C 19.848 . 1 778 71 71 VAL CG2 C 21.678 . 1 779 71 71 VAL N N 118.684 . 1 780 72 72 ALA H H 8.908 . 1 781 72 72 ALA HA H 4.950 . 1 782 72 72 ALA HB H 1.403 . 1 783 72 72 ALA CA C 49.817 . 1 784 72 72 ALA CB C 21.067 . 1 785 72 72 ALA N N 129.044 . 1 786 73 73 PRO HB2 H 2.326 . 1 787 73 73 PRO HB3 H 1.890 . 2 788 73 73 PRO HD2 H 3.744 . 1 789 73 73 PRO HD3 H 3.653 . 2 790 73 73 PRO HG2 H 2.140 . 2 791 73 73 PRO HG3 H 1.940 . 2 792 73 73 PRO C C 176.418 . 1 793 73 73 PRO CA C 63.077 . 1 794 73 73 PRO CB C 32.124 . 1 795 73 73 PRO CD C 50.915 . 1 796 73 73 PRO CG C 27.780 . 1 797 74 74 GLN H H 8.390 . 1 798 74 74 GLN HA H 4.415 . 1 799 74 74 GLN HB2 H 1.746 . 1 800 74 74 GLN HB3 H 1.927 . 1 801 74 74 GLN HE21 H 7.366 . 2 802 74 74 GLN HE22 H 6.918 . 1 803 74 74 GLN HG2 H 2.236 . 1 804 74 74 GLN HG3 H 2.082 . 1 805 74 74 GLN C C 175.480 . 1 806 74 74 GLN CA C 55.682 . 1 807 74 74 GLN CB C 30.106 . 1 808 74 74 GLN CG C 34.110 . 1 809 74 74 GLN N N 123.501 . 1 810 74 74 GLN NE2 N 111.744 . 1 811 75 75 VAL H H 8.391 . 1 812 75 75 VAL HA H 4.131 . 1 813 75 75 VAL HB H 2.042 . 1 814 75 75 VAL HG1 H 0.918 . 1 815 75 75 VAL HG2 H 0.926 . 1 816 75 75 VAL C C 175.928 . 1 817 75 75 VAL CA C 62.241 . 1 818 75 75 VAL CB C 32.977 . 1 819 75 75 VAL CG1 C 20.448 . 1 820 75 75 VAL CG2 C 21.181 . 1 821 75 75 VAL N N 123.501 . 1 822 76 76 GLN H H 8.612 . 1 823 76 76 GLN HA H 4.411 . 1 824 76 76 GLN HB2 H 2.080 . 1 825 76 76 GLN HB3 H 1.968 . 1 826 76 76 GLN HE21 H 7.556 . 2 827 76 76 GLN HE22 H 6.877 . 2 828 76 76 GLN HG2 H 2.342 . 1 829 76 76 GLN HG3 H 2.342 . 1 830 76 76 GLN C C 175.915 . 1 831 76 76 GLN CA C 55.700 . 1 832 76 76 GLN CB C 30.050 . 1 833 76 76 GLN CG C 33.950 . 1 834 76 76 GLN N N 124.796 . 1 835 76 76 GLN NE2 N 112.339 . 1 836 77 77 THR H H 8.250 . 1 837 77 77 THR HA H 4.288 . 1 838 77 77 THR HB H 4.179 . 1 839 77 77 THR HG2 H 1.181 . 1 840 77 77 THR C C 174.226 . 1 841 77 77 THR CA C 61.984 . 1 842 77 77 THR CB C 69.876 . 1 843 77 77 THR CG2 C 21.600 . 1 844 77 77 THR N N 116.719 . 1 845 78 78 ALA H H 8.434 . 1 846 78 78 ALA HA H 4.315 . 1 847 78 78 ALA HB H 1.381 . 1 848 78 78 ALA C C 178.072 . 1 849 78 78 ALA CA C 52.662 . 1 850 78 78 ALA CB C 19.345 . 1 851 78 78 ALA N N 126.908 . 1 852 79 79 GLY H H 8.403 . 1 853 79 79 GLY HA2 H 3.905 . 2 854 79 79 GLY HA3 H 3.904 . 1 855 79 79 GLY C C 173.649 . 1 856 79 79 GLY CA C 45.110 . 1 857 79 79 GLY N N 108.812 . 1 858 80 80 ALA H H 8.066 . 1 859 80 80 ALA HA H 4.286 . 1 860 80 80 ALA HB H 1.333 . 1 861 80 80 ALA C C 177.357 . 1 862 80 80 ALA CA C 52.284 . 1 863 80 80 ALA CB C 19.564 . 1 864 80 80 ALA N N 123.671 . 1 865 81 81 LYS H H 8.293 . 1 866 81 81 LYS HA H 5.316 . 1 867 81 81 LYS CA C 54.018 . 1 868 81 81 LYS CB C 32.605 . 1 869 81 81 LYS N N 122.652 . 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRView $Curvefit stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name SilB(440-521) _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLU H 1.4986 0.0089 2 4 HIS H 1.6717 0.0170 3 5 ARG H 1.6687 0.0145 4 6 ALA H 1.7704 0.0124 5 7 VAL H 1.7642 0.0142 6 8 GLY H 1.8553 0.0170 7 9 ARG H 1.7393 0.0149 8 10 ILE H 1.7146 0.0181 9 11 GLN H 1.7941 0.0247 10 12 SER H 1.7657 0.0123 11 13 ILE H 1.7386 0.0135 12 15 GLU H 1.5787 0.0082 13 17 SER H 1.7615 0.0094 14 18 LEU H 1.7485 0.0169 15 19 ILE H 1.7216 0.0144 16 20 ILE H 1.6923 0.0225 17 21 ALA H 1.7333 0.0194 18 22 HIS H 1.7402 0.0258 19 23 GLU H 1.8490 0.0237 20 24 ALA H 1.7197 0.0168 21 25 ILE H 1.6978 0.0188 22 27 SER H 1.7671 0.0222 23 28 ALA H 1.6558 0.0451 24 29 GLN H 1.7091 0.0235 25 30 TRP H 1.7146 0.0163 26 30 TRP HE1 1.2643 0.0096 27 31 GLY H 1.6354 0.0279 28 32 ALA H 1.6925 0.0136 29 33 MET H 1.6808 0.0684 30 34 THR H 1.6515 0.0144 31 35 MET H 1.6720 0.0187 32 36 GLU H 1.6696 0.0172 33 37 PHE H 1.7036 0.0218 34 38 ALA H 1.7745 0.0162 35 39 ALA H 1.7895 0.0132 36 42 ALA H 1.6230 0.0096 37 43 GLY H 1.6132 0.0107 38 44 LEU H 1.5506 0.0084 39 46 GLN H 1.6125 0.0095 40 47 GLY H 1.6214 0.0133 41 48 LEU H 1.5320 0.0084 42 49 LYS H 1.7070 0.0142 43 50 ALA H 1.7595 0.0111 44 51 GLY H 1.6684 0.0168 45 52 ASP H 1.8249 0.0118 46 53 ARG H 1.5839 0.0118 47 54 VAL H 1.8619 0.0164 48 55 ALA H 1.8248 0.0183 49 56 PHE H 1.8452 0.0146 50 57 SER H 1.8655 0.0179 51 60 LEU H 1.7295 0.0185 52 61 ASP H 1.7248 0.0130 53 63 HIS H 1.6499 0.0157 54 64 GLY H 1.7222 0.0132 55 65 MET H 1.6838 0.0128 56 66 ALA H 1.7513 0.0173 57 67 THR H 1.7754 0.0187 58 68 LEU H 1.8429 0.0227 59 69 VAL H 1.7634 0.0253 60 70 THR H 1.6650 0.0129 61 71 VAL H 1.7552 0.0112 62 72 ALA H 1.8033 0.0163 63 75 VAL H 1.6501 0.0062 64 81 LYS H 0.9669 0.0034 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $NMRView $Curvefit stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name SilB(440-521) _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 3 GLU H 0.0409 5.6068 . . 2 4 HIS H 0.0981 8.3264 . . 3 5 ARG H 0.0742 7.8474 . . 4 6 ALA H 0.0651 8.2622 . . 5 7 VAL H 0.0805 8.1860 . . 6 8 GLY H 0.0974 9.9036 . . 7 9 ARG H 0.0829 8.4493 . . 8 10 ILE H 0.1070 9.4452 . . 9 11 GLN H 0.1675 9.7952 . . 10 12 SER H 0.0671 8.2092 . . 11 13 ILE H 0.0659 8.0413 . . 12 15 GLU H 0.0469 7.1693 . . 13 16 ARG H 0.1114 9.5114 . . 14 17 SER H 0.0543 8.4008 . . 15 18 LEU H 0.0917 8.7724 . . 16 19 ILE H 0.0921 8.6035 . . 17 20 ILE H 0.1376 9.8397 . . 18 21 ALA H 0.1547 10.3643 . . 19 22 HIS H 0.1729 11.1372 . . 20 23 GLU H 0.1339 9.4307 . . 21 24 ALA H 0.1110 10.7837 . . 22 25 ILE H 0.0941 8.5008 . . 23 27 SER H 0.1873 9.1499 . . 24 28 ALA H 0.2983 9.4365 . . 25 29 GLN H 0.2387 14.8292 . . 26 30 TRP H 0.0838 8.9000 . . 27 30 TRP HE1 0.0624 9.0071 . . 28 31 GLY H 0.2208 10.9972 . . 29 32 ALA H 0.0914 9.4000 . . 30 33 MET H 0.4536 10.7833 . . 31 34 THR H 0.0988 8.3534 . . 32 35 MET H 0.1758 12.7898 . . 33 36 GLU H 0.1149 8.8776 . . 34 37 PHE H 0.1179 8.7238 . . 35 38 ALA H 0.1009 8.7840 . . 36 39 ALA H 0.0693 8.3283 . . 37 42 ALA H 0.0457 7.0144 . . 38 43 GLY H 0.0686 8.0092 . . 39 44 LEU H 0.0453 6.9608 . . 40 46 GLN H 0.0388 6.7500 . . 41 47 GLY H 0.0781 7.0702 . . 42 48 LEU H 0.0433 7.4616 . . 43 49 LYS H 0.0602 7.7046 . . 44 50 ALA H 0.0481 7.9840 . . 45 51 GLY H 0.1060 8.9701 . . 46 52 ASP H 0.0715 8.9599 . . 47 53 ARG H 0.0729 8.4544 . . 48 54 VAL H 0.0836 8.3374 . . 49 55 ALA H 0.0842 8.4178 . . 50 56 PHE H 0.0726 8.3536 . . 51 57 SER H 0.0947 8.5612 . . 52 60 LEU H 0.0897 7.8152 . . 53 61 ASP H 0.0655 7.8188 . . 54 63 HIS H 0.0690 6.9014 . . 55 64 GLY H 0.0715 7.2090 . . 56 65 MET H 0.0625 7.5056 . . 57 66 ALA H 0.0915 8.1412 . . 58 67 THR H 0.0943 8.3693 . . 59 68 LEU H 0.1133 8.9284 . . 60 69 VAL H 0.1393 8.7236 . . 61 70 THR H 0.0744 7.7801 . . 62 71 VAL H 0.0526 7.6919 . . 63 72 ALA H 0.0825 8.7778 . . 64 76 GLN H 0.0252 4.2071 . . 65 78 ALA H 0.0185 2.4889 . . 66 80 ALA H 0.0142 1.6971 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label 'Heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name SilB(440-521) _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _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 3 GLU 0.3768 0.0272 4 HIS 0.6773 0.0457 5 ARG 0.7286 0.0408 6 ALA 0.7586 0.0377 7 VAL 0.7396 0.0396 8 GLY 0.7613 0.0373 9 ARG 0.7502 0.0434 10 ILE 0.7651 0.0429 11 GLN 0.7689 0.0586 12 SER 0.7411 0.0353 13 ILE 0.7580 0.0377 15 GLU 0.6265 0.0260 16 ARG 0.6057 0.0394 17 SER 0.7437 0.0307 18 LEU 0.7574 0.0454 19 ILE 0.7544 0.0431 20 ILE 0.7694 0.0553 21 ALA 0.7700 0.0528 22 HIS 0.7754 0.0578 23 GLU 0.7403 0.0582 24 ALA 0.7435 0.0428 25 ILE 0.7332 0.0471 27 SER 0.7557 0.0532 28 ALA 0.7423 0.1032 29 GLN 0.7205 0.0535 30 TRP 0.7562 0.0433 30 TRP 0.6657 0.0278 31 GLY 0.7281 0.0670 32 ALA 0.7425 0.0374 33 MET 0.7503 0.1459 34 THR 0.7161 0.0416 35 MET 0.7588 0.0513 36 GLU 0.7640 0.0479 37 PHE 0.7591 0.0557 38 ALA 0.7405 0.0413 39 ALA 0.7425 0.0360 42 ALA 0.6565 0.0277 43 GLY 0.6817 0.0316 44 LEU 0.6717 0.0285 46 GLN 0.6692 0.0268 47 GLY 0.6535 0.0356 48 LEU 0.6765 0.0299 49 LYS 0.7128 0.0363 50 ALA 0.7511 0.0302 51 GLY 0.7451 0.0457 52 ASP 0.7516 0.0296 53 ARG 0.7244 0.0377 54 VAL 0.7586 0.0452 55 ALA 0.7598 0.0447 56 PHE 0.7707 0.0384 57 SER 0.7963 0.0465 60 LEU 0.7207 0.0447 61 ASP 0.6964 0.0381 63 HIS 0.6138 0.0380 64 GLY 0.6429 0.0366 65 MET 0.6080 0.0369 66 ALA 0.6598 0.0412 67 THR 0.7667 0.0492 68 LEU 0.7739 0.0500 69 VAL 0.7521 0.0611 70 THR 0.7203 0.0394 71 VAL 0.7365 0.0347 72 ALA 0.7601 0.0398 77 THR -0.0002 -0.0179 78 ALA -0.2565 -0.0176 79 GLY -0.6038 -0.0231 80 ALA -0.6712 -0.0214 81 LYS -1.2025 -0.0279 stop_ save_