data_26690 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 1H, 13C, and 15N resonance assignments for Methylobacterium extorquens PqqD + PqqA ; _BMRB_accession_number 26690 _BMRB_flat_file_name bmr26690.str _Entry_type original _Submission_date 2015-10-14 _Accession_date 2015-10-14 _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 Evans Robert L. III 2 Xia Youlin . . 3 Latham John . . 4 Barr Robert I. . 5 Klinman Judith . . 6 Wilmot Carrie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 408 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26696 'Complex of PqqD + PqqA + PqqE' stop_ _Original_release_date 2016-10-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; (1)H, (13)C, and (15)N resonance assignments and secondary structure information for Methylobacterium extorquens PqqD and the complex of PqqD with PqqA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27638737 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evans Robert L. III 2 Xia Youlin . . 3 Latham John . . 4 Barr Robert I. . 5 Klinman Judith . . 6 Wilmot Carrie C. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 385 _Page_last 389 _Year 2016 _Details . loop_ _Keyword PqqD PqqD+PqqA binding stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protein + bound peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PqqD $PqqD PqqA $PqqA stop_ _System_molecular_weight 13483.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'PqqD is a scaffolding protein' stop_ _Database_query_date . _Details 'PqqD + PqqA (bound)' save_ ######################## # Monomeric polymers # ######################## save_PqqD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PqqD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MEPTAFSGSDVPRLPRGVRL RFDEVRNKHVLLAPERTFDL DDNAVAVLKLVDGRNTVSQI AQILGQTYDADPAIIEADIL PMLAGLAQKRVLER ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 PRO 4 THR 5 ALA 6 PHE 7 SER 8 GLY 9 SER 10 ASP 11 VAL 12 PRO 13 ARG 14 LEU 15 PRO 16 ARG 17 GLY 18 VAL 19 ARG 20 LEU 21 ARG 22 PHE 23 ASP 24 GLU 25 VAL 26 ARG 27 ASN 28 LYS 29 HIS 30 VAL 31 LEU 32 LEU 33 ALA 34 PRO 35 GLU 36 ARG 37 THR 38 PHE 39 ASP 40 LEU 41 ASP 42 ASP 43 ASN 44 ALA 45 VAL 46 ALA 47 VAL 48 LEU 49 LYS 50 LEU 51 VAL 52 ASP 53 GLY 54 ARG 55 ASN 56 THR 57 VAL 58 SER 59 GLN 60 ILE 61 ALA 62 GLN 63 ILE 64 LEU 65 GLY 66 GLN 67 THR 68 TYR 69 ASP 70 ALA 71 ASP 72 PRO 73 ALA 74 ILE 75 ILE 76 GLU 77 ALA 78 ASP 79 ILE 80 LEU 81 PRO 82 MET 83 LEU 84 ALA 85 GLY 86 LEU 87 ALA 88 GLN 89 LYS 90 ARG 91 VAL 92 LEU 93 GLU 94 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_PqqA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PqqA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 28 _Mol_residue_sequence ; KWAAPIVSEISVGMEVTSYE SAEIDTFN ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TRP 3 ALA 4 ALA 5 PRO 6 ILE 7 VAL 8 SER 9 GLU 10 ILE 11 SER 12 VAL 13 GLY 14 MET 15 GLU 16 VAL 17 THR 18 SER 19 TYR 20 GLU 21 SER 22 ALA 23 GLU 24 ILE 25 ASP 26 THR 27 PHE 28 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PqqD 'Methylobacterium extorquens' 408 Bacteria . Methylobacterium extorquens pqqd $PqqA 'Methylobacterium extorquens' 408 Bacteria . Methylobacterium extorquens pqqd 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 $PqqD 'recombinant technology' . Escherichia coli . . $PqqA 'recombinant technology' . Escherichia coli . . 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 $PqqD 0.4 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' H2O 89 % 'natural abundance' 'Potassium phosphate' 0.1 mM 'natural abundance' 'Sodium azide' 1 mM 'natural abundance' $PqqA 0.4 mM '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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version 2.0 loop_ _Vendor _Address _Electronic_address Wishart . . 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 'data analysis' 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 850 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_2D_plane_of_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D plane of 3D HCACO' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_plane_of_HCCH-TOCSY_for_aromatic_ring_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D plane of HCCH-TOCSY for aromatic ring' _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' 0.1 . 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 $NMRPipe $SPARKY $CSI $TALOS stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '2D plane of 3D HCACO' '3D HNHA' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '2D HBCBCGCDHD' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '2D plane of HCCH-TOCSY for aromatic ring' 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 PqqD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.350 0.008 1 2 1 1 MET HA H 4.438 0.005 1 3 1 1 MET HB2 H 2.024 0.000 1 4 1 1 MET HB3 H 1.920 0.000 1 5 1 1 MET HG2 H 2.504 0.000 1 6 1 1 MET HG3 H 2.436 0.000 1 7 1 1 MET C C 175.654 0.003 1 8 1 1 MET CA C 55.188 0.003 1 9 1 1 MET CB C 32.994 0.042 1 10 1 1 MET CG C 31.836 0.000 1 11 1 1 MET N N 122.168 0.034 1 12 2 2 GLU H H 8.454 0.007 1 13 2 2 GLU HA H 4.571 0.007 1 14 2 2 GLU HB2 H 2.032 0.000 1 15 2 2 GLU HB3 H 1.880 0.000 1 16 2 2 GLU HG2 H 2.288 0.000 2 17 2 2 GLU HG3 H 2.288 0.000 2 18 2 2 GLU C C 174.825 0.000 1 19 2 2 GLU CA C 54.321 0.000 1 20 2 2 GLU CB C 29.595 0.004 1 21 2 2 GLU CG C 36.098 0.000 1 22 2 2 GLU N N 123.964 0.016 1 23 3 3 PRO HA H 4.441 0.003 1 24 3 3 PRO HB2 H 2.265 0.004 1 25 3 3 PRO HB3 H 1.908 0.000 1 26 3 3 PRO HG2 H 2.028 0.000 1 27 3 3 PRO HG3 H 1.952 0.000 1 28 3 3 PRO HD2 H 3.813 0.000 1 29 3 3 PRO HD3 H 3.741 0.000 1 30 3 3 PRO C C 176.978 0.000 1 31 3 3 PRO CA C 63.474 0.042 1 32 3 3 PRO CB C 32.042 0.034 1 33 3 3 PRO CG C 27.342 0.000 1 34 3 3 PRO CD C 50.749 0.000 1 35 4 4 THR H H 8.083 0.009 1 36 4 4 THR HA H 4.204 0.005 1 37 4 4 THR HB H 4.212 0.014 1 38 4 4 THR HG2 H 1.172 0.003 1 39 4 4 THR C C 174.203 0.000 1 40 4 4 THR CA C 61.865 0.021 1 41 4 4 THR CB C 69.913 0.007 1 42 4 4 THR CG2 C 21.809 0.000 1 43 4 4 THR N N 113.329 0.049 1 44 5 5 ALA H H 8.123 0.010 1 45 5 5 ALA HA H 4.353 0.001 1 46 5 5 ALA HB H 1.389 0.000 1 47 5 5 ALA C C 177.483 0.000 1 48 5 5 ALA CA C 52.377 0.048 1 49 5 5 ALA CB C 19.572 0.024 1 50 5 5 ALA N N 126.110 0.030 1 51 6 6 PHE H H 8.632 0.009 1 52 6 6 PHE HA H 4.549 0.009 1 53 6 6 PHE HB2 H 2.931 0.003 2 54 6 6 PHE HB3 H 2.931 0.003 2 55 6 6 PHE HD1 H 7.150 0.002 3 56 6 6 PHE HD2 H 7.150 0.002 3 57 6 6 PHE HE1 H 6.929 0.003 3 58 6 6 PHE HE2 H 6.929 0.003 3 59 6 6 PHE HZ H 6.763 0.004 1 60 6 6 PHE C C 175.157 0.000 1 61 6 6 PHE CA C 57.838 0.042 1 62 6 6 PHE CB C 41.817 0.029 1 63 6 6 PHE CD1 C 130.705 0.000 3 64 6 6 PHE CD2 C 130.705 0.000 3 65 6 6 PHE CE1 C 131.228 0.000 3 66 6 6 PHE CE2 C 131.228 0.000 3 67 6 6 PHE CZ C 128.534 0.000 1 68 6 6 PHE N N 122.881 0.047 1 69 7 7 SER H H 9.175 0.005 1 70 7 7 SER HA H 4.800 0.005 1 71 7 7 SER HB2 H 3.859 0.000 1 72 7 7 SER HB3 H 3.764 0.000 1 73 7 7 SER C C 175.127 0.000 1 74 7 7 SER CA C 56.983 0.008 1 75 7 7 SER CB C 66.318 0.010 1 76 7 7 SER N N 118.168 0.026 1 77 8 8 GLY H H 8.927 0.005 1 78 8 8 GLY HA2 H 4.016 0.000 1 79 8 8 GLY HA3 H 3.614 0.000 1 80 8 8 GLY C C 173.955 0.000 1 81 8 8 GLY CA C 47.525 0.010 1 82 8 8 GLY N N 108.960 0.007 1 83 9 9 SER H H 7.615 0.006 1 84 9 9 SER HA H 4.431 0.003 1 85 9 9 SER HB2 H 4.010 0.000 1 86 9 9 SER HB3 H 3.793 0.000 1 87 9 9 SER C C 174.656 0.000 1 88 9 9 SER CA C 58.373 0.018 1 89 9 9 SER CB C 63.710 0.001 1 90 9 9 SER N N 109.345 0.014 1 91 10 10 ASP H H 7.610 0.005 1 92 10 10 ASP HA H 4.492 0.006 1 93 10 10 ASP HB2 H 2.949 0.000 1 94 10 10 ASP HB3 H 2.064 0.000 1 95 10 10 ASP C C 174.888 0.003 1 96 10 10 ASP CA C 55.542 0.030 1 97 10 10 ASP CB C 42.725 0.016 1 98 10 10 ASP N N 122.159 0.008 1 99 11 11 VAL H H 8.812 0.004 1 100 11 11 VAL HA H 4.755 0.002 1 101 11 11 VAL HB H 1.941 0.000 1 102 11 11 VAL HG1 H 0.860 0.000 1 103 11 11 VAL HG2 H 0.552 0.000 1 104 11 11 VAL C C 173.842 0.000 1 105 11 11 VAL CA C 58.886 0.013 1 106 11 11 VAL CB C 32.499 0.000 1 107 11 11 VAL CG1 C 21.298 0.000 1 108 11 11 VAL CG2 C 20.498 0.000 1 109 11 11 VAL N N 120.829 0.020 1 110 12 12 PRO HA H 5.178 0.005 1 111 12 12 PRO HB2 H 2.072 0.000 1 112 12 12 PRO HB3 H 2.004 0.000 1 113 12 12 PRO HG2 H 1.628 0.004 2 114 12 12 PRO HG3 H 1.628 0.004 2 115 12 12 PRO HD2 H 3.719 0.006 2 116 12 12 PRO HD3 H 3.719 0.006 2 117 12 12 PRO C C 175.063 0.000 1 118 12 12 PRO CA C 61.322 0.005 1 119 12 12 PRO CB C 32.935 0.028 1 120 12 12 PRO CG C 27.696 0.000 1 121 12 12 PRO CD C 50.230 0.000 1 122 13 13 ARG H H 8.721 0.005 1 123 13 13 ARG HA H 4.489 0.007 1 124 13 13 ARG HB2 H 1.591 0.004 1 125 13 13 ARG HB3 H 1.536 0.003 1 126 13 13 ARG HG2 H 1.394 0.000 1 127 13 13 ARG HG3 H 1.323 0.000 1 128 13 13 ARG HD2 H 3.141 0.000 2 129 13 13 ARG HD3 H 3.141 0.000 2 130 13 13 ARG C C 174.497 0.000 1 131 13 13 ARG CA C 54.740 0.009 1 132 13 13 ARG CB C 33.805 0.009 1 133 13 13 ARG CG C 27.289 0.000 1 134 13 13 ARG CD C 43.372 0.000 1 135 13 13 ARG N N 117.144 0.013 1 136 14 14 LEU H H 9.051 0.007 1 137 14 14 LEU HA H 4.818 0.007 1 138 14 14 LEU HB2 H 1.858 0.005 1 139 14 14 LEU HB3 H 1.302 0.003 1 140 14 14 LEU HG H 1.730 0.005 1 141 14 14 LEU HD1 H 0.943 0.002 1 142 14 14 LEU HD2 H 0.881 0.002 1 143 14 14 LEU C C 174.508 0.000 1 144 14 14 LEU CA C 52.301 0.007 1 145 14 14 LEU CB C 40.485 0.022 1 146 14 14 LEU CG C 27.098 0.000 1 147 14 14 LEU CD1 C 25.698 0.000 1 148 14 14 LEU CD2 C 22.998 0.000 1 149 14 14 LEU N N 124.564 0.016 1 150 15 15 PRO HA H 4.403 0.003 1 151 15 15 PRO HB2 H 2.264 0.003 1 152 15 15 PRO HB3 H 1.926 0.004 1 153 15 15 PRO HG2 H 1.828 0.004 1 154 15 15 PRO HG3 H 1.687 0.005 1 155 15 15 PRO HD2 H 3.853 0.003 1 156 15 15 PRO HD3 H 3.488 0.004 1 157 15 15 PRO C C 175.263 0.000 1 158 15 15 PRO CA C 61.777 0.029 1 159 15 15 PRO CB C 32.702 0.001 1 160 15 15 PRO CG C 27.151 0.066 1 161 15 15 PRO CD C 50.998 0.000 1 162 16 16 ARG H H 8.386 0.005 1 163 16 16 ARG HA H 4.054 0.008 1 164 16 16 ARG HB2 H 1.820 0.003 1 165 16 16 ARG HB3 H 1.744 0.000 1 166 16 16 ARG HG2 H 1.719 0.003 1 167 16 16 ARG HG3 H 1.623 0.001 1 168 16 16 ARG HD2 H 3.220 0.001 2 169 16 16 ARG HD3 H 3.220 0.001 2 170 16 16 ARG C C 177.461 0.005 1 171 16 16 ARG CA C 58.191 0.006 1 172 16 16 ARG CB C 29.856 0.020 1 173 16 16 ARG CG C 26.977 0.000 1 174 16 16 ARG CD C 43.372 0.000 1 175 16 16 ARG N N 120.116 0.020 1 176 17 17 GLY H H 8.779 0.007 1 177 17 17 GLY HA2 H 4.162 0.000 1 178 17 17 GLY HA3 H 3.651 0.000 1 179 17 17 GLY C C 173.417 0.007 1 180 17 17 GLY CA C 45.058 0.029 1 181 17 17 GLY N N 112.385 0.037 1 182 18 18 VAL H H 7.822 0.005 1 183 18 18 VAL HA H 5.138 0.005 1 184 18 18 VAL HB H 2.179 0.000 1 185 18 18 VAL HG1 H 1.006 0.006 1 186 18 18 VAL HG2 H 1.114 0.006 1 187 18 18 VAL C C 175.488 0.000 1 188 18 18 VAL CA C 61.532 0.014 1 189 18 18 VAL CB C 31.887 0.018 1 190 18 18 VAL CG1 C 22.513 0.000 1 191 18 18 VAL CG2 C 21.596 0.000 1 192 18 18 VAL N N 122.120 0.011 1 193 19 19 ARG H H 8.888 0.005 1 194 19 19 ARG HA H 4.779 0.005 1 195 19 19 ARG HB2 H 1.860 0.004 1 196 19 19 ARG HB3 H 1.761 0.003 1 197 19 19 ARG HG2 H 1.645 0.006 1 198 19 19 ARG HG3 H 1.457 0.009 1 199 19 19 ARG HD2 H 3.187 0.002 2 200 19 19 ARG HD3 H 3.187 0.002 2 201 19 19 ARG C C 173.730 0.000 1 202 19 19 ARG CA C 54.694 0.011 1 203 19 19 ARG CB C 33.608 0.005 1 204 19 19 ARG CG C 26.430 0.000 1 205 19 19 ARG CD C 43.797 0.000 1 206 19 19 ARG N N 123.369 0.023 1 207 20 20 LEU H H 8.703 0.006 1 208 20 20 LEU HA H 5.178 0.005 1 209 20 20 LEU HB2 H 1.659 0.000 1 210 20 20 LEU HB3 H 1.507 0.003 1 211 20 20 LEU HG H 1.578 0.001 1 212 20 20 LEU HD1 H 0.799 0.001 2 213 20 20 LEU HD2 H 0.799 0.001 2 214 20 20 LEU C C 177.018 0.000 1 215 20 20 LEU CA C 54.497 0.060 1 216 20 20 LEU CB C 43.764 0.032 1 217 20 20 LEU CG C 27.898 0.000 1 218 20 20 LEU CD1 C 25.568 0.000 2 219 20 20 LEU CD2 C 25.568 0.000 2 220 20 20 LEU N N 123.466 0.026 1 221 21 21 ARG H H 9.234 0.005 1 222 21 21 ARG HA H 4.768 0.003 1 223 21 21 ARG HB2 H 1.773 0.006 1 224 21 21 ARG HB3 H 1.660 0.004 1 225 21 21 ARG HG2 H 1.567 0.002 1 226 21 21 ARG HG3 H 1.462 0.004 1 227 21 21 ARG HD2 H 3.136 0.000 2 228 21 21 ARG HD3 H 3.136 0.000 2 229 21 21 ARG C C 173.687 0.000 1 230 21 21 ARG CA C 54.829 0.048 1 231 21 21 ARG CB C 34.597 0.041 1 232 21 21 ARG CG C 27.159 0.000 1 233 21 21 ARG CD C 43.438 0.000 1 234 21 21 ARG N N 124.309 0.022 1 235 22 22 PHE H H 8.908 0.006 1 236 22 22 PHE HA H 4.518 0.007 1 237 22 22 PHE HB2 H 2.854 0.000 1 238 22 22 PHE HB3 H 2.686 0.000 1 239 22 22 PHE HD1 H 6.283 0.002 3 240 22 22 PHE HD2 H 6.283 0.002 3 241 22 22 PHE HE1 H 7.013 0.007 3 242 22 22 PHE HE2 H 7.013 0.007 3 243 22 22 PHE C C 173.614 0.000 1 244 22 22 PHE CA C 57.500 0.009 1 245 22 22 PHE CB C 39.824 0.027 1 246 22 22 PHE CD1 C 131.126 0.000 3 247 22 22 PHE CD2 C 131.126 0.000 3 248 22 22 PHE N N 124.958 0.021 1 249 23 23 ASP H H 8.423 0.007 1 250 23 23 ASP HA H 4.447 0.001 1 251 23 23 ASP HB2 H 2.802 0.000 1 252 23 23 ASP HB3 H 2.232 0.000 1 253 23 23 ASP C C 175.348 0.006 1 254 23 23 ASP CA C 52.617 0.034 1 255 23 23 ASP CB C 41.764 0.030 1 256 23 23 ASP N N 129.331 0.034 1 257 24 24 GLU H H 8.781 0.011 1 258 24 24 GLU HA H 3.744 0.002 1 259 24 24 GLU HB2 H 2.057 0.000 2 260 24 24 GLU HB3 H 2.057 0.000 2 261 24 24 GLU HG2 H 2.341 0.002 2 262 24 24 GLU HG3 H 2.341 0.002 2 263 24 24 GLU C C 177.442 0.013 1 264 24 24 GLU CA C 58.280 0.026 1 265 24 24 GLU CB C 29.505 0.015 1 266 24 24 GLU CG C 35.995 0.000 1 267 24 24 GLU N N 125.040 0.027 1 268 25 25 VAL H H 7.987 0.005 1 269 25 25 VAL HA H 3.714 0.008 1 270 25 25 VAL HB H 2.162 0.000 1 271 25 25 VAL HG1 H 0.971 0.003 1 272 25 25 VAL HG2 H 0.853 0.001 1 273 25 25 VAL C C 177.973 0.000 1 274 25 25 VAL CA C 65.419 0.019 1 275 25 25 VAL CB C 31.541 0.017 1 276 25 25 VAL CG1 C 22.332 0.000 1 277 25 25 VAL CG2 C 21.089 0.000 1 278 25 25 VAL N N 120.698 0.013 1 279 26 26 ARG H H 7.427 0.007 1 280 26 26 ARG HA H 4.076 0.007 1 281 26 26 ARG HB2 H 1.744 0.000 1 282 26 26 ARG HB3 H 1.130 0.006 1 283 26 26 ARG HG2 H 1.592 0.000 1 284 26 26 ARG HG3 H 1.432 0.000 1 285 26 26 ARG HD2 H 3.111 0.002 1 286 26 26 ARG HD3 H 3.032 0.001 1 287 26 26 ARG C C 175.807 0.000 1 288 26 26 ARG CA C 56.449 0.019 1 289 26 26 ARG CB C 30.979 0.012 1 290 26 26 ARG CG C 28.547 0.000 1 291 26 26 ARG CD C 43.372 0.000 1 292 26 26 ARG N N 117.049 0.017 1 293 27 27 ASN H H 8.024 0.006 1 294 27 27 ASN HA H 4.053 0.000 1 295 27 27 ASN HB2 H 3.261 0.000 1 296 27 27 ASN HB3 H 2.524 0.000 1 297 27 27 ASN C C 174.006 0.000 1 298 27 27 ASN CA C 54.162 0.133 1 299 27 27 ASN CB C 37.252 0.007 1 300 27 27 ASN N N 118.269 0.017 1 301 28 28 LYS H H 7.036 0.006 1 302 28 28 LYS HA H 4.695 0.004 1 303 28 28 LYS HB2 H 1.879 0.000 1 304 28 28 LYS HB3 H 1.378 0.000 1 305 28 28 LYS HG2 H 1.294 0.000 1 306 28 28 LYS HG3 H 1.250 0.000 1 307 28 28 LYS HD2 H 1.660 0.000 1 308 28 28 LYS HD3 H 1.618 0.000 1 309 28 28 LYS HE2 H 2.937 0.003 2 310 28 28 LYS HE3 H 2.937 0.003 2 311 28 28 LYS C C 174.562 0.000 1 312 28 28 LYS CA C 54.332 0.006 1 313 28 28 LYS CB C 36.931 0.029 1 314 28 28 LYS CG C 23.756 0.000 1 315 28 28 LYS CD C 28.919 0.112 1 316 28 28 LYS CE C 42.147 0.051 1 317 28 28 LYS N N 115.210 0.011 1 318 29 29 HIS H H 9.170 0.008 1 319 29 29 HIS HA H 5.123 0.004 1 320 29 29 HIS HB2 H 3.051 0.000 1 321 29 29 HIS HB3 H 2.895 0.000 1 322 29 29 HIS HD2 H 6.935 0.008 1 323 29 29 HIS C C 174.360 0.000 1 324 29 29 HIS CA C 57.819 0.029 1 325 29 29 HIS CB C 32.436 0.022 1 326 29 29 HIS CD2 C 122.521 0.000 1 327 29 29 HIS N N 120.944 0.008 1 328 30 30 VAL H H 8.944 0.006 1 329 30 30 VAL HA H 5.323 0.006 1 330 30 30 VAL HB H 2.016 0.001 1 331 30 30 VAL HG1 H 0.891 0.006 1 332 30 30 VAL HG2 H 0.834 0.002 1 333 30 30 VAL C C 174.440 0.000 1 334 30 30 VAL CA C 58.820 0.031 1 335 30 30 VAL CB C 36.135 0.012 1 336 30 30 VAL CG1 C 21.882 0.000 1 337 30 30 VAL CG2 C 19.231 0.000 1 338 30 30 VAL N N 113.586 0.014 1 339 31 31 LEU H H 9.046 0.005 1 340 31 31 LEU HA H 5.042 0.007 1 341 31 31 LEU HB2 H 2.077 0.002 1 342 31 31 LEU HB3 H 1.243 0.013 1 343 31 31 LEU HG H 1.402 0.000 1 344 31 31 LEU HD1 H 0.790 0.000 1 345 31 31 LEU HD2 H 0.570 0.000 1 346 31 31 LEU C C 174.763 0.000 1 347 31 31 LEU CA C 53.655 0.072 1 348 31 31 LEU CB C 45.333 0.008 1 349 31 31 LEU CG C 27.258 0.000 1 350 31 31 LEU CD1 C 24.298 0.000 1 351 31 31 LEU CD2 C 25.898 0.000 1 352 31 31 LEU N N 122.944 0.017 1 353 32 32 LEU H H 9.308 0.006 1 354 32 32 LEU HA H 4.844 0.007 1 355 32 32 LEU HB2 H 1.662 0.002 2 356 32 32 LEU HB3 H 1.662 0.002 2 357 32 32 LEU HG H 1.604 0.002 1 358 32 32 LEU HD1 H 0.884 0.006 2 359 32 32 LEU HD2 H 0.884 0.006 2 360 32 32 LEU C C 174.205 0.000 1 361 32 32 LEU CA C 54.578 0.055 1 362 32 32 LEU CB C 43.994 0.035 1 363 32 32 LEU CG C 27.064 0.065 1 364 32 32 LEU CD1 C 25.739 0.041 2 365 32 32 LEU CD2 C 25.739 0.041 2 366 32 32 LEU N N 128.157 0.028 1 367 33 33 ALA H H 8.401 0.005 1 368 33 33 ALA HA H 5.139 0.006 1 369 33 33 ALA HB H 1.620 0.000 1 370 33 33 ALA C C 175.274 0.000 1 371 33 33 ALA CA C 49.406 0.008 1 372 33 33 ALA CB C 21.543 0.000 1 373 33 33 ALA N N 125.660 0.036 1 374 34 34 PRO HA H 4.273 0.002 1 375 34 34 PRO HB2 H 2.401 0.000 1 376 34 34 PRO HB3 H 1.929 0.000 1 377 34 34 PRO HG2 H 2.241 0.000 1 378 34 34 PRO HG3 H 2.013 0.000 1 379 34 34 PRO HD2 H 3.668 0.004 2 380 34 34 PRO HD3 H 3.668 0.004 2 381 34 34 PRO C C 177.990 0.000 1 382 34 34 PRO CA C 66.109 0.012 1 383 34 34 PRO CB C 31.704 0.007 1 384 34 34 PRO CG C 28.198 0.000 1 385 34 34 PRO CD C 50.198 0.000 1 386 35 35 GLU H H 8.510 0.004 1 387 35 35 GLU HA H 4.361 0.004 1 388 35 35 GLU HB2 H 1.990 0.001 2 389 35 35 GLU HB3 H 1.990 0.001 2 390 35 35 GLU HG2 H 2.213 0.002 2 391 35 35 GLU HG3 H 2.213 0.002 2 392 35 35 GLU C C 175.851 0.006 1 393 35 35 GLU CA C 56.560 0.033 1 394 35 35 GLU CB C 30.749 0.048 1 395 35 35 GLU CG C 36.805 0.000 1 396 35 35 GLU N N 112.440 0.031 1 397 36 36 ARG H H 7.283 0.005 1 398 36 36 ARG HA H 4.747 0.010 1 399 36 36 ARG HB2 H 1.620 0.001 1 400 36 36 ARG HB3 H 1.382 0.005 1 401 36 36 ARG HG2 H 1.361 0.000 2 402 36 36 ARG HG3 H 1.361 0.000 2 403 36 36 ARG HD2 H 3.142 0.003 2 404 36 36 ARG HD3 H 3.142 0.003 2 405 36 36 ARG C C 173.507 0.000 1 406 36 36 ARG CA C 55.200 0.012 1 407 36 36 ARG CB C 35.543 0.031 1 408 36 36 ARG CG C 27.285 0.000 1 409 36 36 ARG CD C 43.898 0.000 1 410 36 36 ARG N N 116.431 0.016 1 411 37 37 THR H H 8.181 0.006 1 412 37 37 THR HA H 5.138 0.004 1 413 37 37 THR HB H 3.740 0.001 1 414 37 37 THR HG2 H 1.151 0.003 1 415 37 37 THR C C 172.642 0.000 1 416 37 37 THR CA C 61.529 0.003 1 417 37 37 THR CB C 71.850 0.002 1 418 37 37 THR CG2 C 22.361 0.000 1 419 37 37 THR N N 114.779 0.021 1 420 38 38 PHE H H 9.061 0.004 1 421 38 38 PHE HA H 5.169 0.004 1 422 38 38 PHE HB2 H 2.863 0.006 1 423 38 38 PHE HB3 H 2.796 0.003 1 424 38 38 PHE HD1 H 7.023 0.004 3 425 38 38 PHE HD2 H 7.023 0.004 3 426 38 38 PHE HE1 H 7.066 0.004 3 427 38 38 PHE HE2 H 7.066 0.004 3 428 38 38 PHE C C 175.299 0.025 1 429 38 38 PHE CA C 56.209 0.005 1 430 38 38 PHE CB C 41.719 0.070 1 431 38 38 PHE CD1 C 130.947 0.000 3 432 38 38 PHE CD2 C 130.947 0.000 3 433 38 38 PHE N N 121.625 0.042 1 434 39 39 ASP H H 9.195 0.005 1 435 39 39 ASP HA H 5.095 0.009 1 436 39 39 ASP HB2 H 2.583 0.005 2 437 39 39 ASP HB3 H 2.583 0.005 2 438 39 39 ASP C C 175.789 0.000 1 439 39 39 ASP CA C 54.496 0.048 1 440 39 39 ASP CB C 42.443 0.014 1 441 39 39 ASP N N 123.847 0.028 1 442 40 40 LEU H H 8.082 0.004 1 443 40 40 LEU HA H 5.012 0.009 1 444 40 40 LEU HB2 H 1.483 0.000 1 445 40 40 LEU HB3 H 1.714 0.006 1 446 40 40 LEU HG H 1.777 0.004 1 447 40 40 LEU HD1 H 0.683 0.000 1 448 40 40 LEU HD2 H 0.754 0.008 1 449 40 40 LEU C C 176.509 0.000 1 450 40 40 LEU CA C 53.328 0.036 1 451 40 40 LEU CB C 46.326 0.029 1 452 40 40 LEU CG C 26.798 0.000 1 453 40 40 LEU CD1 C 28.075 0.023 1 454 40 40 LEU CD2 C 24.198 0.000 1 455 40 40 LEU N N 120.538 0.066 1 456 41 41 ASP H H 7.847 0.006 1 457 41 41 ASP HA H 4.952 0.009 1 458 41 41 ASP HB2 H 2.749 0.000 1 459 41 41 ASP HB3 H 3.307 0.000 1 460 41 41 ASP C C 175.375 0.000 1 461 41 41 ASP CA C 52.005 0.026 1 462 41 41 ASP CB C 41.163 0.009 1 463 41 41 ASP N N 121.390 0.033 1 464 42 42 ASP H H 8.309 0.003 1 465 42 42 ASP HA H 4.237 0.005 1 466 42 42 ASP HB2 H 2.542 0.001 1 467 42 42 ASP HB3 H 2.638 0.004 1 468 42 42 ASP C C 179.113 0.000 1 469 42 42 ASP CA C 57.948 0.016 1 470 42 42 ASP CB C 40.396 0.014 1 471 42 42 ASP N N 116.891 0.016 1 472 43 43 ASN H H 7.691 0.005 1 473 43 43 ASN HA H 4.616 0.005 1 474 43 43 ASN HB2 H 2.055 0.003 1 475 43 43 ASN HB3 H 2.391 0.001 1 476 43 43 ASN C C 176.099 0.000 1 477 43 43 ASN CA C 55.683 0.031 1 478 43 43 ASN CB C 36.555 0.029 1 479 43 43 ASN N N 118.424 0.020 1 480 44 44 ALA H H 8.539 0.007 1 481 44 44 ALA HA H 3.784 0.008 1 482 44 44 ALA HB H 1.459 0.000 1 483 44 44 ALA C C 179.926 0.000 1 484 44 44 ALA CA C 55.774 0.024 1 485 44 44 ALA CB C 19.829 0.007 1 486 44 44 ALA N N 122.727 0.015 1 487 45 45 VAL H H 8.284 0.004 1 488 45 45 VAL HA H 3.264 0.002 1 489 45 45 VAL HB H 1.958 0.000 1 490 45 45 VAL HG1 H 0.829 0.000 1 491 45 45 VAL HG2 H 0.464 0.000 1 492 45 45 VAL C C 176.220 0.000 1 493 45 45 VAL CA C 67.062 0.005 1 494 45 45 VAL CB C 31.612 0.055 1 495 45 45 VAL CG1 C 24.989 0.000 1 496 45 45 VAL CG2 C 20.735 0.000 1 497 45 45 VAL N N 117.920 0.016 1 498 46 46 ALA H H 7.513 0.005 1 499 46 46 ALA HA H 3.962 0.010 1 500 46 46 ALA HB H 1.777 0.000 1 501 46 46 ALA C C 179.857 0.000 1 502 46 46 ALA CA C 55.218 0.015 1 503 46 46 ALA CB C 18.644 0.013 1 504 46 46 ALA N N 120.708 0.021 1 505 47 47 VAL H H 7.310 0.005 1 506 47 47 VAL HA H 3.538 0.004 1 507 47 47 VAL HB H 2.194 0.000 1 508 47 47 VAL HG1 H 1.297 0.012 1 509 47 47 VAL HG2 H 0.835 0.000 1 510 47 47 VAL C C 177.820 0.000 1 511 47 47 VAL CA C 65.815 0.010 1 512 47 47 VAL CB C 32.823 0.079 1 513 47 47 VAL CG1 C 23.369 0.000 1 514 47 47 VAL CG2 C 21.339 0.000 1 515 47 47 VAL N N 112.906 0.014 1 516 48 48 LEU H H 7.950 0.005 1 517 48 48 LEU HA H 3.920 0.009 1 518 48 48 LEU HB2 H 1.792 0.005 1 519 48 48 LEU HB3 H 1.322 0.000 1 520 48 48 LEU HG H 1.647 0.002 1 521 48 48 LEU HD1 H 0.745 0.000 1 522 48 48 LEU HD2 H 0.650 0.005 1 523 48 48 LEU C C 179.841 0.000 1 524 48 48 LEU CA C 57.800 0.008 1 525 48 48 LEU CB C 41.937 0.027 1 526 48 48 LEU CG C 27.625 0.000 1 527 48 48 LEU CD1 C 27.332 0.000 1 528 48 48 LEU CD2 C 22.342 0.000 1 529 48 48 LEU N N 116.460 0.010 1 530 49 49 LYS H H 8.650 0.005 1 531 49 49 LYS HA H 3.893 0.003 1 532 49 49 LYS HB2 H 1.763 0.000 2 533 49 49 LYS HB3 H 1.763 0.000 2 534 49 49 LYS HG2 H 1.560 0.010 1 535 49 49 LYS HG3 H 1.314 0.000 1 536 49 49 LYS HD2 H 1.531 0.000 2 537 49 49 LYS HD3 H 1.531 0.000 2 538 49 49 LYS HE2 H 2.771 0.007 1 539 49 49 LYS HE3 H 2.691 0.010 1 540 49 49 LYS C C 177.378 0.000 1 541 49 49 LYS CA C 59.375 0.025 1 542 49 49 LYS CB C 33.075 0.018 1 543 49 49 LYS CG C 26.610 0.000 1 544 49 49 LYS CD C 29.798 0.000 1 545 49 49 LYS CE C 41.698 0.000 1 546 49 49 LYS N N 119.277 0.018 1 547 50 50 LEU H H 7.414 0.005 1 548 50 50 LEU HA H 4.360 0.004 1 549 50 50 LEU HB2 H 2.043 0.004 1 550 50 50 LEU HB3 H 1.595 0.008 1 551 50 50 LEU HG H 1.737 0.009 1 552 50 50 LEU HD1 H 1.004 0.000 1 553 50 50 LEU HD2 H 0.875 0.008 1 554 50 50 LEU C C 175.453 0.000 1 555 50 50 LEU CA C 54.199 0.018 1 556 50 50 LEU CB C 43.697 0.012 1 557 50 50 LEU CG C 26.986 0.054 1 558 50 50 LEU CD1 C 27.936 0.000 1 559 50 50 LEU CD2 C 22.560 0.000 1 560 50 50 LEU N N 117.676 0.020 1 561 51 51 VAL H H 7.077 0.006 1 562 51 51 VAL HA H 4.339 0.007 1 563 51 51 VAL HB H 2.349 0.000 1 564 51 51 VAL HG1 H 0.907 0.000 1 565 51 51 VAL HG2 H 0.820 0.000 1 566 51 51 VAL C C 175.046 0.004 1 567 51 51 VAL CA C 62.104 0.048 1 568 51 51 VAL CB C 29.615 0.012 1 569 51 51 VAL CG1 C 21.468 0.000 1 570 51 51 VAL CG2 C 21.468 0.000 1 571 51 51 VAL N N 120.646 0.022 1 572 52 52 ASP H H 8.819 0.006 1 573 52 52 ASP HA H 4.707 0.007 1 574 52 52 ASP HB2 H 2.969 0.000 1 575 52 52 ASP HB3 H 2.485 0.000 1 576 52 52 ASP C C 177.923 0.015 1 577 52 52 ASP CA C 52.588 0.058 1 578 52 52 ASP CB C 41.649 0.013 1 579 52 52 ASP N N 128.901 0.019 1 580 53 53 GLY H H 8.768 0.007 1 581 53 53 GLY HA2 H 3.636 0.012 1 582 53 53 GLY HA3 H 4.127 0.002 1 583 53 53 GLY C C 172.534 0.008 1 584 53 53 GLY CA C 45.962 0.005 1 585 53 53 GLY N N 110.603 0.025 1 586 54 54 ARG H H 8.663 0.006 1 587 54 54 ARG HA H 4.327 0.008 1 588 54 54 ARG HB2 H 1.830 0.001 1 589 54 54 ARG HB3 H 1.758 0.002 1 590 54 54 ARG HG2 H 1.493 0.001 2 591 54 54 ARG HG3 H 1.493 0.001 2 592 54 54 ARG HD2 H 3.148 0.002 2 593 54 54 ARG HD3 H 3.148 0.002 2 594 54 54 ARG C C 176.002 0.000 1 595 54 54 ARG CA C 57.500 0.024 1 596 54 54 ARG CB C 32.753 0.022 1 597 54 54 ARG CG C 27.242 0.000 1 598 54 54 ARG CD C 43.414 0.000 1 599 54 54 ARG N N 121.340 0.014 1 600 55 55 ASN H H 9.737 0.004 1 601 55 55 ASN HA H 4.826 0.007 1 602 55 55 ASN HB2 H 2.815 0.000 1 603 55 55 ASN HB3 H 2.705 0.003 1 604 55 55 ASN C C 176.609 0.000 1 605 55 55 ASN CA C 53.992 0.047 1 606 55 55 ASN CB C 39.710 0.012 1 607 55 55 ASN N N 120.574 0.022 1 608 56 56 THR H H 8.484 0.005 1 609 56 56 THR HA H 5.124 0.004 1 610 56 56 THR HB H 4.973 0.001 1 611 56 56 THR HG2 H 1.247 0.004 1 612 56 56 THR C C 176.197 0.007 1 613 56 56 THR CA C 59.853 0.027 1 614 56 56 THR CB C 71.019 0.032 1 615 56 56 THR CG2 C 22.064 0.000 1 616 56 56 THR N N 111.584 0.019 1 617 57 57 VAL H H 8.455 0.006 1 618 57 57 VAL HA H 3.422 0.004 1 619 57 57 VAL HB H 2.513 0.004 1 620 57 57 VAL HG1 H 1.062 0.002 1 621 57 57 VAL HG2 H 0.840 0.006 1 622 57 57 VAL C C 178.174 0.004 1 623 57 57 VAL CA C 68.014 0.019 1 624 57 57 VAL CB C 30.826 0.127 1 625 57 57 VAL CG1 C 23.547 0.000 1 626 57 57 VAL CG2 C 21.517 0.000 1 627 57 57 VAL N N 121.094 0.014 1 628 58 58 SER H H 9.513 0.005 1 629 58 58 SER HA H 4.213 0.007 1 630 58 58 SER HB2 H 3.790 0.005 1 631 58 58 SER HB3 H 3.588 0.005 1 632 58 58 SER C C 177.259 0.000 1 633 58 58 SER CA C 62.248 0.063 1 634 58 58 SER CB C 62.988 0.079 1 635 58 58 SER N N 115.834 0.022 1 636 59 59 GLN H H 8.098 0.004 1 637 59 59 GLN HA H 3.978 0.002 1 638 59 59 GLN HB2 H 1.875 0.005 2 639 59 59 GLN HB3 H 1.875 0.005 2 640 59 59 GLN HG2 H 2.420 0.002 2 641 59 59 GLN HG3 H 2.420 0.002 2 642 59 59 GLN C C 178.907 0.000 1 643 59 59 GLN CA C 59.335 0.030 1 644 59 59 GLN CB C 28.236 0.006 1 645 59 59 GLN CG C 34.851 0.000 1 646 59 59 GLN N N 122.159 0.016 1 647 60 60 ILE H H 8.493 0.005 1 648 60 60 ILE HA H 3.473 0.013 1 649 60 60 ILE HB H 2.158 0.006 1 650 60 60 ILE HG12 H 1.986 0.001 1 651 60 60 ILE HG13 H 0.933 0.003 1 652 60 60 ILE HG2 H 0.856 0.000 1 653 60 60 ILE HD1 H 0.705 0.007 1 654 60 60 ILE C C 177.369 0.003 1 655 60 60 ILE CA C 66.835 0.016 1 656 60 60 ILE CB C 37.734 0.035 1 657 60 60 ILE CG1 C 29.184 0.019 1 658 60 60 ILE CG2 C 16.783 0.000 1 659 60 60 ILE CD1 C 13.279 0.000 1 660 60 60 ILE N N 121.280 0.021 1 661 61 61 ALA H H 8.280 0.005 1 662 61 61 ALA HA H 3.758 0.015 1 663 61 61 ALA HB H 1.463 0.000 1 664 61 61 ALA C C 179.223 0.000 1 665 61 61 ALA CA C 55.432 0.021 1 666 61 61 ALA CB C 17.822 0.019 1 667 61 61 ALA N N 120.039 0.032 1 668 62 62 GLN H H 8.035 0.005 1 669 62 62 GLN HA H 3.855 0.004 1 670 62 62 GLN HB2 H 2.191 0.000 2 671 62 62 GLN HB3 H 2.191 0.000 2 672 62 62 GLN HG2 H 2.492 0.003 1 673 62 62 GLN HG3 H 2.381 0.001 1 674 62 62 GLN C C 179.303 0.000 1 675 62 62 GLN CA C 59.244 0.045 1 676 62 62 GLN CB C 28.276 0.025 1 677 62 62 GLN CG C 33.827 0.000 1 678 62 62 GLN N N 117.495 0.016 1 679 63 63 ILE H H 8.295 0.005 1 680 63 63 ILE HA H 3.689 0.002 1 681 63 63 ILE HB H 1.865 0.001 1 682 63 63 ILE HG12 H 1.849 0.003 1 683 63 63 ILE HG13 H 1.002 0.002 1 684 63 63 ILE HG2 H 0.917 0.011 1 685 63 63 ILE HD1 H 0.843 0.003 1 686 63 63 ILE C C 180.175 0.000 1 687 63 63 ILE CA C 65.601 0.026 1 688 63 63 ILE CB C 38.503 0.059 1 689 63 63 ILE CG1 C 29.259 0.022 1 690 63 63 ILE CG2 C 18.234 0.000 1 691 63 63 ILE CD1 C 13.748 0.000 1 692 63 63 ILE N N 122.746 0.015 1 693 64 64 LEU H H 8.587 0.006 1 694 64 64 LEU HA H 4.128 0.005 1 695 64 64 LEU HB2 H 1.737 0.004 1 696 64 64 LEU HB3 H 0.995 0.008 1 697 64 64 LEU HG H 1.839 0.006 1 698 64 64 LEU HD1 H 0.952 0.004 1 699 64 64 LEU HD2 H 0.648 0.004 1 700 64 64 LEU C C 179.136 0.000 1 701 64 64 LEU CA C 57.568 0.020 1 702 64 64 LEU CB C 41.597 0.009 1 703 64 64 LEU CG C 26.249 0.000 1 704 64 64 LEU CD1 C 23.799 0.000 1 705 64 64 LEU CD2 C 28.269 0.000 1 706 64 64 LEU N N 120.282 0.020 1 707 65 65 GLY H H 8.696 0.005 1 708 65 65 GLY HA2 H 3.550 0.012 2 709 65 65 GLY HA3 H 3.550 0.012 2 710 65 65 GLY C C 175.881 0.000 1 711 65 65 GLY CA C 48.081 0.021 1 712 65 65 GLY N N 109.563 0.014 1 713 66 66 GLN H H 7.523 0.007 1 714 66 66 GLN HA H 4.266 0.005 1 715 66 66 GLN HB2 H 2.255 0.003 2 716 66 66 GLN HB3 H 2.255 0.003 2 717 66 66 GLN HG2 H 2.547 0.003 1 718 66 66 GLN HG3 H 2.452 0.005 1 719 66 66 GLN C C 178.555 0.000 1 720 66 66 GLN CA C 58.216 0.024 1 721 66 66 GLN CB C 28.530 0.009 1 722 66 66 GLN CG C 34.078 0.000 1 723 66 66 GLN N N 118.872 0.013 1 724 67 67 THR H H 8.025 0.005 1 725 67 67 THR HA H 3.915 0.015 1 726 67 67 THR HB H 4.121 0.000 1 727 67 67 THR HG2 H 0.841 0.000 1 728 67 67 THR C C 175.722 0.000 1 729 67 67 THR CA C 65.955 0.034 1 730 67 67 THR CB C 69.391 0.029 1 731 67 67 THR CG2 C 21.185 0.000 1 732 67 67 THR N N 115.838 0.019 1 733 68 68 TYR H H 8.668 0.005 1 734 68 68 TYR HA H 4.362 0.003 1 735 68 68 TYR HB2 H 3.240 0.000 1 736 68 68 TYR HB3 H 2.686 0.000 1 737 68 68 TYR HD1 H 7.394 0.002 3 738 68 68 TYR HD2 H 7.394 0.002 3 739 68 68 TYR HE1 H 6.895 0.004 3 740 68 68 TYR HE2 H 6.895 0.004 3 741 68 68 TYR C C 175.192 0.000 1 742 68 68 TYR CA C 59.486 0.018 1 743 68 68 TYR CB C 38.519 0.119 1 744 68 68 TYR N N 117.289 0.011 1 745 69 69 ASP H H 7.793 0.006 1 746 69 69 ASP HA H 4.397 0.006 1 747 69 69 ASP HB2 H 3.155 0.003 1 748 69 69 ASP HB3 H 2.523 0.001 1 749 69 69 ASP C C 173.965 0.000 1 750 69 69 ASP CA C 54.816 0.082 1 751 69 69 ASP CB C 38.867 0.019 1 752 69 69 ASP N N 121.720 0.012 1 753 70 70 ALA H H 8.424 0.006 1 754 70 70 ALA HA H 4.705 0.004 1 755 70 70 ALA HB H 1.151 0.000 1 756 70 70 ALA C C 175.521 0.000 1 757 70 70 ALA CA C 50.007 0.024 1 758 70 70 ALA CB C 22.982 0.034 1 759 70 70 ALA N N 120.741 0.008 1 760 71 71 ASP H H 8.265 0.005 1 761 71 71 ASP HA H 4.625 0.008 1 762 71 71 ASP HB2 H 2.755 0.000 1 763 71 71 ASP HB3 H 2.649 0.000 1 764 71 71 ASP C C 173.693 0.000 1 765 71 71 ASP CA C 51.700 0.003 1 766 71 71 ASP CB C 42.132 0.000 1 767 71 71 ASP N N 121.177 0.015 1 768 72 72 PRO HA H 3.875 0.005 1 769 72 72 PRO HB2 H 2.028 0.004 1 770 72 72 PRO HB3 H 1.886 0.007 1 771 72 72 PRO HG2 H 2.148 0.015 1 772 72 72 PRO HG3 H 1.951 0.005 1 773 72 72 PRO C C 177.529 0.000 1 774 72 72 PRO CA C 64.864 0.005 1 775 72 72 PRO CB C 32.356 0.064 1 776 72 72 PRO CG C 28.093 0.008 1 777 73 73 ALA H H 8.612 0.006 1 778 73 73 ALA HA H 4.046 0.008 1 779 73 73 ALA HB H 1.362 0.000 1 780 73 73 ALA C C 181.723 0.000 1 781 73 73 ALA CA C 55.172 0.019 1 782 73 73 ALA CB C 18.397 0.016 1 783 73 73 ALA N N 120.252 0.022 1 784 74 74 ILE H H 7.196 0.007 1 785 74 74 ILE HA H 3.741 0.005 1 786 74 74 ILE HB H 2.061 0.003 1 787 74 74 ILE HG12 H 1.563 0.000 1 788 74 74 ILE HG13 H 1.275 0.000 1 789 74 74 ILE HG2 H 0.940 0.000 1 790 74 74 ILE HD1 H 0.897 0.000 1 791 74 74 ILE C C 177.601 0.000 1 792 74 74 ILE CA C 63.179 0.056 1 793 74 74 ILE CB C 37.576 0.035 1 794 74 74 ILE CG1 C 28.505 0.010 1 795 74 74 ILE CG2 C 16.857 0.042 1 796 74 74 ILE CD1 C 12.342 0.000 1 797 74 74 ILE N N 120.526 0.020 1 798 75 75 ILE H H 6.987 0.007 1 799 75 75 ILE HA H 3.091 0.008 1 800 75 75 ILE HB H 1.302 0.000 1 801 75 75 ILE HG12 H 0.683 0.003 2 802 75 75 ILE HG13 H 0.683 0.003 2 803 75 75 ILE HG2 H 0.020 0.002 1 804 75 75 ILE HD1 H -0.219 0.009 1 805 75 75 ILE C C 178.346 0.000 1 806 75 75 ILE CA C 65.252 0.014 1 807 75 75 ILE CB C 37.079 0.044 1 808 75 75 ILE CG1 C 25.822 0.042 1 809 75 75 ILE CG2 C 17.355 0.043 1 810 75 75 ILE CD1 C 13.727 1.333 1 811 75 75 ILE N N 118.959 0.021 1 812 76 76 GLU H H 8.682 0.005 1 813 76 76 GLU HA H 3.482 0.004 1 814 76 76 GLU HB2 H 1.998 0.008 1 815 76 76 GLU HB3 H 1.848 0.003 1 816 76 76 GLU HG2 H 2.046 0.010 1 817 76 76 GLU HG3 H 1.820 0.002 1 818 76 76 GLU C C 176.901 0.000 1 819 76 76 GLU CA C 60.911 0.039 1 820 76 76 GLU CB C 30.169 0.008 1 821 76 76 GLU CG C 37.203 0.007 1 822 76 76 GLU N N 119.423 0.017 1 823 77 77 ALA H H 7.044 0.005 1 824 77 77 ALA HA H 4.104 0.006 1 825 77 77 ALA HB H 1.504 0.000 1 826 77 77 ALA C C 179.792 0.000 1 827 77 77 ALA CA C 54.717 0.015 1 828 77 77 ALA CB C 18.029 0.017 1 829 77 77 ALA N N 117.391 0.017 1 830 78 78 ASP H H 7.830 0.004 1 831 78 78 ASP HA H 4.774 0.001 1 832 78 78 ASP HB2 H 3.312 0.000 1 833 78 78 ASP HB3 H 2.645 0.000 1 834 78 78 ASP C C 179.349 0.000 1 835 78 78 ASP CA C 56.441 0.020 1 836 78 78 ASP CB C 42.551 0.015 1 837 78 78 ASP N N 116.134 0.021 1 838 79 79 ILE H H 8.597 0.005 1 839 79 79 ILE HA H 4.344 0.004 1 840 79 79 ILE HB H 1.937 0.006 1 841 79 79 ILE HG12 H 1.586 0.000 1 842 79 79 ILE HG13 H 1.347 0.002 1 843 79 79 ILE HG2 H 1.056 0.000 1 844 79 79 ILE HD1 H 0.710 0.000 1 845 79 79 ILE C C 177.299 0.000 1 846 79 79 ILE CA C 64.059 0.014 1 847 79 79 ILE CB C 38.483 0.021 1 848 79 79 ILE CG1 C 25.766 0.000 1 849 79 79 ILE CG2 C 18.992 0.093 1 850 79 79 ILE CD1 C 14.684 0.000 1 851 79 79 ILE N N 114.835 0.024 1 852 80 80 LEU H H 8.015 0.004 1 853 80 80 LEU HA H 4.029 0.007 1 854 80 80 LEU HB2 H 2.009 0.006 1 855 80 80 LEU HB3 H 1.538 0.000 1 856 80 80 LEU HG H 1.840 0.008 1 857 80 80 LEU HD1 H 0.944 0.005 1 858 80 80 LEU HD2 H 0.761 0.005 1 859 80 80 LEU C C 181.068 0.000 1 860 80 80 LEU CA C 60.799 0.003 1 861 80 80 LEU CB C 39.158 0.000 1 862 80 80 LEU CG C 27.332 0.000 1 863 80 80 LEU CD1 C 25.927 0.000 1 864 80 80 LEU CD2 C 24.522 0.000 1 865 80 80 LEU N N 123.823 0.022 1 866 81 81 PRO HA H 4.384 0.003 1 867 81 81 PRO HB2 H 2.317 0.003 1 868 81 81 PRO HB3 H 1.920 0.015 1 869 81 81 PRO HG2 H 2.164 0.002 1 870 81 81 PRO HG3 H 2.027 0.000 1 871 81 81 PRO HD2 H 3.715 0.009 1 872 81 81 PRO HD3 H 3.641 0.005 1 873 81 81 PRO C C 180.053 0.000 1 874 81 81 PRO CA C 65.343 0.074 1 875 81 81 PRO CB C 30.788 0.019 1 876 81 81 PRO CG C 28.083 0.030 1 877 81 81 PRO CD C 51.133 0.091 1 878 82 82 MET H H 6.590 0.007 1 879 82 82 MET HA H 4.021 0.003 1 880 82 82 MET HB2 H 2.611 0.005 1 881 82 82 MET HB3 H 2.076 0.005 1 882 82 82 MET HG2 H 2.304 0.000 1 883 82 82 MET HG3 H 2.176 0.000 1 884 82 82 MET C C 178.653 0.000 1 885 82 82 MET CA C 58.620 0.041 1 886 82 82 MET CB C 32.059 0.075 1 887 82 82 MET CG C 32.015 0.000 1 888 82 82 MET N N 119.061 0.010 1 889 83 83 LEU H H 8.285 0.006 1 890 83 83 LEU HA H 3.623 0.005 1 891 83 83 LEU HB2 H 1.310 0.004 1 892 83 83 LEU HB3 H 0.507 0.009 1 893 83 83 LEU HG H 1.825 0.003 1 894 83 83 LEU HD1 H 0.583 0.003 1 895 83 83 LEU HD2 H 0.501 0.003 1 896 83 83 LEU C C 177.840 0.000 1 897 83 83 LEU CA C 57.562 0.016 1 898 83 83 LEU CB C 39.687 0.028 1 899 83 83 LEU CG C 25.814 0.000 1 900 83 83 LEU CD1 C 27.332 0.000 1 901 83 83 LEU CD2 C 21.598 0.000 1 902 83 83 LEU N N 119.670 0.025 1 903 84 84 ALA H H 8.099 0.004 1 904 84 84 ALA HA H 3.817 0.002 1 905 84 84 ALA HB H 1.446 0.000 1 906 84 84 ALA C C 180.883 0.000 1 907 84 84 ALA CA C 55.246 0.022 1 908 84 84 ALA CB C 18.433 0.015 1 909 84 84 ALA N N 120.396 0.027 1 910 85 85 GLY H H 7.949 0.007 1 911 85 85 GLY HA2 H 3.869 0.007 2 912 85 85 GLY HA3 H 3.869 0.007 2 913 85 85 GLY C C 176.680 0.000 1 914 85 85 GLY CA C 46.942 0.021 1 915 85 85 GLY N N 105.987 0.024 1 916 86 86 LEU H H 7.416 0.007 1 917 86 86 LEU HA H 3.822 0.005 1 918 86 86 LEU HB2 H 1.764 0.005 1 919 86 86 LEU HB3 H 0.969 0.004 1 920 86 86 LEU HG H 0.560 0.004 1 921 86 86 LEU HD1 H 0.005 0.002 1 922 86 86 LEU HD2 H 0.005 0.002 1 923 86 86 LEU C C 179.244 0.000 1 924 86 86 LEU CA C 57.261 0.022 1 925 86 86 LEU CB C 41.663 0.013 1 926 86 86 LEU CG C 26.864 0.000 1 927 86 86 LEU CD1 C 21.130 0.000 1 928 86 86 LEU CD2 C 21.130 0.000 1 929 86 86 LEU N N 121.100 0.017 1 930 87 87 ALA H H 8.424 0.004 1 931 87 87 ALA HA H 4.588 0.002 1 932 87 87 ALA HB H 1.578 0.000 1 933 87 87 ALA C C 182.433 0.000 1 934 87 87 ALA CA C 55.000 0.034 1 935 87 87 ALA CB C 18.100 0.017 1 936 87 87 ALA N N 123.354 0.034 1 937 88 88 GLN H H 8.300 0.005 1 938 88 88 GLN HA H 4.122 0.006 1 939 88 88 GLN HB2 H 2.308 0.006 2 940 88 88 GLN HB3 H 2.308 0.006 2 941 88 88 GLN HG2 H 2.606 0.002 1 942 88 88 GLN HG3 H 2.508 0.003 1 943 88 88 GLN C C 177.850 0.000 1 944 88 88 GLN CA C 58.950 0.028 1 945 88 88 GLN CB C 28.275 0.019 1 946 88 88 GLN CG C 34.185 0.018 1 947 88 88 GLN N N 121.130 0.020 1 948 89 89 LYS H H 7.143 0.005 1 949 89 89 LYS HA H 4.338 0.008 1 950 89 89 LYS HB2 H 2.157 0.004 1 951 89 89 LYS HB3 H 1.777 0.009 1 952 89 89 LYS HG2 H 1.488 0.009 2 953 89 89 LYS HG3 H 1.488 0.009 2 954 89 89 LYS HE2 H 3.151 0.002 2 955 89 89 LYS HE3 H 3.151 0.002 2 956 89 89 LYS C C 174.129 0.000 1 957 89 89 LYS CA C 56.223 0.032 1 958 89 89 LYS CB C 33.271 0.017 1 959 89 89 LYS CG C 26.479 0.175 1 960 89 89 LYS CE C 43.311 0.022 1 961 89 89 LYS N N 116.562 0.022 1 962 90 90 ARG H H 8.017 0.007 1 963 90 90 ARG HA H 4.148 0.007 1 964 90 90 ARG HB2 H 1.623 0.001 2 965 90 90 ARG HB3 H 1.623 0.001 2 966 90 90 ARG HG2 H 2.158 0.005 2 967 90 90 ARG HG3 H 2.158 0.005 2 968 90 90 ARG HD2 H 3.273 0.003 2 969 90 90 ARG HD3 H 3.273 0.003 2 970 90 90 ARG C C 176.076 0.000 1 971 90 90 ARG CA C 57.312 0.014 1 972 90 90 ARG CB C 27.776 0.021 1 973 90 90 ARG CG C 26.308 0.054 1 974 90 90 ARG CD C 43.236 0.038 1 975 90 90 ARG N N 111.737 0.024 1 976 91 91 VAL H H 7.712 0.006 1 977 91 91 VAL HA H 4.424 0.005 1 978 91 91 VAL HB H 2.342 0.000 1 979 91 91 VAL HG1 H 0.854 0.000 1 980 91 91 VAL HG2 H 0.577 0.000 1 981 91 91 VAL C C 170.558 0.000 1 982 91 91 VAL CA C 60.565 0.023 1 983 91 91 VAL CB C 31.533 0.035 1 984 91 91 VAL CG1 C 22.201 0.003 1 985 91 91 VAL CG2 C 21.062 0.063 1 986 91 91 VAL N N 110.114 0.028 1 987 92 92 LEU H H 6.784 0.005 1 988 92 92 LEU HA H 4.585 0.006 1 989 92 92 LEU HB2 H 1.280 0.002 1 990 92 92 LEU HB3 H 1.185 0.005 1 991 92 92 LEU HG H 1.758 0.001 1 992 92 92 LEU HD1 H 0.859 0.000 1 993 92 92 LEU C C 174.626 0.000 1 994 92 92 LEU CA C 54.408 0.000 1 995 92 92 LEU CB C 47.434 0.012 1 996 92 92 LEU CG C 27.140 0.000 1 997 92 92 LEU CD1 C 27.655 0.047 1 998 92 92 LEU CD2 C 26.709 0.038 1 999 92 92 LEU N N 115.608 0.021 1 1000 93 93 GLU H H 9.023 0.004 1 1001 93 93 GLU HA H 4.865 0.007 1 1002 93 93 GLU HB2 H 2.099 0.003 1 1003 93 93 GLU HB3 H 1.875 0.001 1 1004 93 93 GLU HG2 H 2.154 0.004 1 1005 93 93 GLU HG3 H 2.017 0.011 1 1006 93 93 GLU C C 173.054 0.000 1 1007 93 93 GLU CA C 54.410 0.021 1 1008 93 93 GLU CB C 33.600 0.018 1 1009 93 93 GLU CG C 36.037 0.004 1 1010 93 93 GLU N N 123.593 0.012 1 1011 94 94 ARG H H 7.753 0.005 1 1012 94 94 ARG HA H 4.567 0.007 1 1013 94 94 ARG HB2 H 1.553 0.003 1 1014 94 94 ARG HB3 H 1.484 0.006 1 1015 94 94 ARG HG2 H 1.167 0.004 2 1016 94 94 ARG HG3 H 1.167 0.004 2 1017 94 94 ARG HD2 H 2.478 0.002 1 1018 94 94 ARG HD3 H 1.919 0.002 1 1019 94 94 ARG C C 180.169 0.000 1 1020 94 94 ARG CA C 56.958 0.019 1 1021 94 94 ARG CB C 31.477 0.084 1 1022 94 94 ARG CG C 26.405 0.000 1 1023 94 94 ARG CD C 43.162 0.000 1 1024 94 94 ARG N N 120.677 0.019 1 stop_ save_