data_16746 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of GmR58A from Geobacter metallireducens. Northeast Structural Genomics Consortium Target GmR58A ; _BMRB_accession_number 16746 _BMRB_flat_file_name bmr16746.str _Entry_type original _Submission_date 2010-02-28 _Accession_date 2010-02-28 _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 Lee Hsiau-Wei . . 2 Wang Huang . . 3 Buchwald William A. . 4 Janjua Haleema . . 5 Nair R . . 6 Rost Burkhard . . 7 Acton Thomas B. . 8 Xiao Rong . . 9 Everett John K. . 10 Montelione Gaetano T. . 11 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 579 "13C chemical shifts" 451 "15N chemical shifts" 107 "residual dipolar couplings" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-03-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of GmR58A' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Montelione Gaetano T. . 3 Prestegard James H. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GmR58A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GmR58A $GmR58A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GmR58A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GmR58A _Molecular_mass 13133.925 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MDLPITLSKETPFEGEEITV SARVTNRGAAEAHNVPVAVY LGNPAQGGVEIGRDTISRIP VGGTGLARVQWKATRKLAGR AANPGVPVYAVVDPDNRVAE SDKANNVFSRIVKVLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 LEU 4 PRO 5 ILE 6 THR 7 LEU 8 SER 9 LYS 10 GLU 11 THR 12 PRO 13 PHE 14 GLU 15 GLY 16 GLU 17 GLU 18 ILE 19 THR 20 VAL 21 SER 22 ALA 23 ARG 24 VAL 25 THR 26 ASN 27 ARG 28 GLY 29 ALA 30 ALA 31 GLU 32 ALA 33 HIS 34 ASN 35 VAL 36 PRO 37 VAL 38 ALA 39 VAL 40 TYR 41 LEU 42 GLY 43 ASN 44 PRO 45 ALA 46 GLN 47 GLY 48 GLY 49 VAL 50 GLU 51 ILE 52 GLY 53 ARG 54 ASP 55 THR 56 ILE 57 SER 58 ARG 59 ILE 60 PRO 61 VAL 62 GLY 63 GLY 64 THR 65 GLY 66 LEU 67 ALA 68 ARG 69 VAL 70 GLN 71 TRP 72 LYS 73 ALA 74 THR 75 ARG 76 LYS 77 LEU 78 ALA 79 GLY 80 ARG 81 ALA 82 ALA 83 ASN 84 PRO 85 GLY 86 VAL 87 PRO 88 VAL 89 TYR 90 ALA 91 VAL 92 VAL 93 ASP 94 PRO 95 ASP 96 ASN 97 ARG 98 VAL 99 ALA 100 GLU 101 SER 102 ASP 103 LYS 104 ALA 105 ASN 106 ASN 107 VAL 108 PHE 109 SER 110 ARG 111 ILE 112 VAL 113 LYS 114 VAL 115 LEU 116 GLU 117 HIS 118 HIS 119 HIS 120 HIS 121 HIS 122 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KUT "Solution Structure Of Gmr58a From Geobacter Metallireducens. Northeast Structural Genomics Consortium Target Gmr58a" 100.00 122 100.00 100.00 1.31e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GmR58A 'Geobacter metallireducens' 28232 Bacteria . Geobacter metallireducens 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 $GmR58A 'recombinant technology' . Geobacter metallireducens . 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_Sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GmR58A 0.77 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' CaCl 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_PEG _Saveframe_category sample _Sample_type solution _Details 'Protein Aligned in Peg' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GmR58A 0.65 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' CaCl 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' C12E5 4.2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_Negative_Gel _Saveframe_category sample _Sample_type solution _Details 'Protein Aligned in negatively charged compressed polyacrylamide gel' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GmR58A 0.65 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' CaCl 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' 'negatively charged compressed polyacrylamide gel' 7 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_Stretch_Gel _Saveframe_category sample _Sample_type solution _Details 'Protein Aligned in neutral stretched polyacrylamide gel' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GmR58A 0.65 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 2 % 'natural abundance' DTT 10 mM 'natural abundance' CaCl 5 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' MES 20 mM 'natural abundance' 'Neutral stretched polyacrylamide gel' 5 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'With cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_Sample save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_Sample save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_Sample save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_Sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_Sample save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_Sample save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $NC_Sample save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_Sample save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_Sample save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $NC_Sample save_ save_NH_J-modulation_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'NH J-modulation' _Sample_label $PEG save_ save_NH_J-modulation_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'NH J-modulation' _Sample_label $Negative_Gel save_ save_NH_J-modulation_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'NH J-modulation' _Sample_label $Stretch_Gel 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' 200 . 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $NC_Sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GmR58A _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 HA H 4.395 0.000 1 2 1 1 MET HB2 H 1.978 0.000 2 3 1 1 MET HB3 H 1.978 0.000 2 4 1 1 MET CA C 55.678 0.000 1 5 1 1 MET CB C 33.206 0.011 1 6 2 2 ASP H H 8.456 0.002 1 7 2 2 ASP HA H 4.527 0.005 1 8 2 2 ASP HB2 H 2.534 0.006 2 9 2 2 ASP HB3 H 2.534 0.006 2 10 2 2 ASP C C 175.546 0.012 1 11 2 2 ASP CA C 53.953 0.016 1 12 2 2 ASP CB C 40.878 0.084 1 13 2 2 ASP N N 120.722 0.011 1 14 3 3 LEU H H 7.836 0.001 1 15 3 3 LEU HA H 4.554 0.004 1 16 3 3 LEU HB2 H 1.564 0.001 2 17 3 3 LEU HB3 H 1.481 0.005 2 18 3 3 LEU HD2 H 0.927 0.006 1 19 3 3 LEU HG H 0.946 0.003 1 20 3 3 LEU CA C 53.213 0.089 1 21 3 3 LEU CB C 42.478 0.093 1 22 3 3 LEU CD2 C 23.405 0.058 2 23 3 3 LEU CG C 25.459 0.129 1 24 3 3 LEU N N 122.798 0.015 1 25 4 4 PRO HA H 4.124 0.005 1 26 4 4 PRO HB2 H 1.796 0.006 2 27 4 4 PRO HB3 H 1.514 0.006 2 28 4 4 PRO HD2 H 3.712 0.003 2 29 4 4 PRO HD3 H 3.659 0.000 2 30 4 4 PRO HG2 H 1.778 0.004 2 31 4 4 PRO HG3 H 1.778 0.004 2 32 4 4 PRO C C 176.336 0.007 1 33 4 4 PRO CA C 64.689 0.097 1 34 4 4 PRO CB C 32.169 0.064 1 35 4 4 PRO CD C 50.486 0.000 1 36 4 4 PRO CG C 27.733 0.125 1 37 5 5 ILE H H 7.002 0.006 1 38 5 5 ILE HA H 5.129 0.004 1 39 5 5 ILE HB H 1.380 0.008 1 40 5 5 ILE HD1 H 0.611 0.009 1 41 5 5 ILE HG12 H 0.711 0.000 2 42 5 5 ILE HG13 H 0.711 0.000 2 43 5 5 ILE HG2 H 0.580 0.007 1 44 5 5 ILE C C 175.398 0.022 1 45 5 5 ILE CA C 59.496 0.054 1 46 5 5 ILE CB C 40.280 0.083 1 47 5 5 ILE CD1 C 13.810 0.098 1 48 5 5 ILE CG1 C 27.686 0.117 1 49 5 5 ILE CG2 C 17.212 0.039 1 50 5 5 ILE N N 115.821 0.032 1 51 6 6 THR H H 9.008 0.004 1 52 6 6 THR HA H 4.483 0.003 1 53 6 6 THR HB H 4.133 0.007 1 54 6 6 THR HG2 H 1.093 0.008 1 55 6 6 THR C C 172.271 0.029 1 56 6 6 THR CA C 60.046 0.116 1 57 6 6 THR CB C 71.711 0.063 1 58 6 6 THR CG2 C 22.156 0.000 1 59 6 6 THR N N 119.016 0.028 1 60 7 7 LEU H H 8.604 0.004 1 61 7 7 LEU HA H 5.275 0.007 1 62 7 7 LEU HB2 H 1.555 0.007 2 63 7 7 LEU HB3 H 1.555 0.007 2 64 7 7 LEU HD2 H 0.880 0.007 1 65 7 7 LEU HG H 0.986 0.005 1 66 7 7 LEU C C 178.251 0.006 1 67 7 7 LEU CA C 52.988 0.096 1 68 7 7 LEU CB C 46.107 0.105 1 69 7 7 LEU CD2 C 24.642 0.112 2 70 7 7 LEU CG C 26.661 0.078 1 71 7 7 LEU N N 120.925 0.034 1 72 8 8 SER H H 8.496 0.002 1 73 8 8 SER HA H 4.147 0.005 1 74 8 8 SER C C 174.157 0.000 1 75 8 8 SER CA C 60.793 0.000 1 76 8 8 SER CB C 61.836 0.000 1 77 8 8 SER N N 115.577 0.048 1 78 9 9 LYS HA H 4.408 0.000 1 79 9 9 LYS HB2 H 1.613 0.015 2 80 9 9 LYS HB3 H 1.613 0.015 2 81 9 9 LYS C C 174.309 0.026 1 82 9 9 LYS CA C 55.708 0.025 1 83 9 9 LYS CB C 35.333 0.045 1 84 9 9 LYS CD C 29.189 0.000 1 85 9 9 LYS CE C 42.057 0.000 1 86 9 9 LYS CG C 24.491 0.000 1 87 10 10 GLU H H 8.316 0.001 1 88 10 10 GLU HA H 4.099 0.006 1 89 10 10 GLU HB2 H 2.064 0.010 2 90 10 10 GLU HB3 H 2.064 0.010 2 91 10 10 GLU HG2 H 2.369 0.011 2 92 10 10 GLU HG3 H 2.369 0.011 2 93 10 10 GLU C C 176.429 0.011 1 94 10 10 GLU CA C 58.805 0.048 1 95 10 10 GLU CB C 30.603 0.040 1 96 10 10 GLU CG C 36.635 0.119 1 97 10 10 GLU N N 121.668 0.020 1 98 11 11 THR H H 7.759 0.006 1 99 11 11 THR HA H 5.101 0.013 1 100 11 11 THR HB H 4.044 0.004 1 101 11 11 THR HG2 H 1.070 0.004 1 102 11 11 THR C C 172.904 0.000 1 103 11 11 THR CA C 56.026 0.160 1 104 11 11 THR CB C 69.905 0.032 1 105 11 11 THR CG2 C 21.019 0.030 1 106 11 11 THR N N 106.357 0.022 1 107 12 12 PRO HA H 4.243 0.004 1 108 12 12 PRO HB2 H 1.788 0.006 2 109 12 12 PRO HB3 H 1.788 0.006 2 110 12 12 PRO HD2 H 3.318 0.000 2 111 12 12 PRO HD3 H 3.318 0.000 2 112 12 12 PRO HG2 H 1.683 0.000 2 113 12 12 PRO HG3 H 1.683 0.000 2 114 12 12 PRO C C 175.192 0.022 1 115 12 12 PRO CA C 61.719 0.054 1 116 12 12 PRO CB C 32.950 0.064 1 117 12 12 PRO CG C 27.272 0.038 1 118 13 13 PHE H H 8.676 0.003 1 119 13 13 PHE HA H 4.758 0.002 1 120 13 13 PHE HB2 H 2.702 0.012 2 121 13 13 PHE HB3 H 2.702 0.012 2 122 13 13 PHE HD1 H 6.884 0.000 3 123 13 13 PHE HD2 H 6.884 0.000 3 124 13 13 PHE C C 176.308 0.009 1 125 13 13 PHE CA C 57.016 0.062 1 126 13 13 PHE CB C 41.013 0.051 1 127 13 13 PHE N N 116.962 0.027 1 128 14 14 GLU H H 8.281 0.003 1 129 14 14 GLU HA H 3.421 0.007 1 130 14 14 GLU HB2 H 1.963 0.012 2 131 14 14 GLU HB3 H 1.963 0.012 2 132 14 14 GLU HG2 H 2.351 0.003 2 133 14 14 GLU HG3 H 2.112 0.003 2 134 14 14 GLU C C 176.732 0.023 1 135 14 14 GLU CA C 58.029 0.103 1 136 14 14 GLU CB C 29.915 0.017 1 137 14 14 GLU CG C 35.879 0.087 1 138 14 14 GLU N N 119.828 0.018 1 139 15 15 GLY H H 9.115 0.009 1 140 15 15 GLY HA2 H 4.305 0.003 2 141 15 15 GLY HA3 H 3.410 0.006 2 142 15 15 GLY C C 173.643 0.000 1 143 15 15 GLY CA C 45.130 0.102 1 144 15 15 GLY N N 116.248 0.011 1 145 16 16 GLU H H 8.155 0.003 1 146 16 16 GLU HA H 4.043 0.005 1 147 16 16 GLU HB2 H 1.914 0.006 2 148 16 16 GLU HB3 H 1.544 0.008 2 149 16 16 GLU HG2 H 2.074 0.000 2 150 16 16 GLU HG3 H 2.074 0.000 2 151 16 16 GLU C C 174.898 0.012 1 152 16 16 GLU CA C 56.817 0.075 1 153 16 16 GLU CB C 31.056 0.141 1 154 16 16 GLU CG C 37.185 0.138 1 155 16 16 GLU N N 123.082 0.026 1 156 17 17 GLU H H 8.528 0.002 1 157 17 17 GLU HA H 4.728 0.006 1 158 17 17 GLU HB2 H 1.871 0.000 2 159 17 17 GLU HB3 H 1.871 0.000 2 160 17 17 GLU HG2 H 1.978 0.005 2 161 17 17 GLU HG3 H 1.978 0.005 2 162 17 17 GLU C C 176.151 0.017 1 163 17 17 GLU CA C 56.084 0.007 1 164 17 17 GLU CB C 30.187 0.000 1 165 17 17 GLU CG C 37.055 0.015 1 166 17 17 GLU N N 125.445 0.050 1 167 18 18 ILE H H 9.114 0.005 1 168 18 18 ILE HA H 4.713 0.001 1 169 18 18 ILE HB H 2.168 0.003 1 170 18 18 ILE HD1 H 1.108 0.005 1 171 18 18 ILE HG2 H 0.889 0.006 1 172 18 18 ILE C C 173.964 0.028 1 173 18 18 ILE CA C 59.004 0.030 1 174 18 18 ILE CB C 42.199 0.065 1 175 18 18 ILE CD1 C 16.080 0.049 1 176 18 18 ILE CG1 C 25.583 0.000 1 177 18 18 ILE CG2 C 18.981 0.018 1 178 18 18 ILE N N 122.248 0.057 1 179 19 19 THR H H 8.742 0.007 1 180 19 19 THR HA H 4.900 0.006 1 181 19 19 THR HB H 3.740 0.005 1 182 19 19 THR HG2 H 1.065 0.006 1 183 19 19 THR C C 174.859 0.025 1 184 19 19 THR CA C 62.223 0.120 1 185 19 19 THR CB C 70.753 0.042 1 186 19 19 THR CG2 C 22.255 0.024 1 187 19 19 THR N N 116.908 0.054 1 188 20 20 VAL H H 9.623 0.004 1 189 20 20 VAL HA H 4.426 0.008 1 190 20 20 VAL HB H 1.979 0.006 1 191 20 20 VAL HG1 H 0.627 0.000 2 192 20 20 VAL HG2 H 0.835 0.000 2 193 20 20 VAL C C 174.216 0.027 1 194 20 20 VAL CA C 61.926 0.044 1 195 20 20 VAL CB C 32.722 0.062 1 196 20 20 VAL CG2 C 20.948 0.000 2 197 20 20 VAL N N 132.209 0.019 1 198 21 21 SER H H 9.036 0.002 1 199 21 21 SER HA H 5.726 0.006 1 200 21 21 SER HB2 H 3.712 0.008 2 201 21 21 SER HB3 H 3.463 0.004 2 202 21 21 SER C C 172.510 0.023 1 203 21 21 SER CA C 56.748 0.063 1 204 21 21 SER CB C 64.623 0.146 1 205 21 21 SER N N 121.835 0.025 1 206 22 22 ALA H H 9.244 0.003 1 207 22 22 ALA HA H 5.240 0.006 1 208 22 22 ALA HB H 0.965 0.004 1 209 22 22 ALA C C 174.882 0.021 1 210 22 22 ALA CA C 49.794 0.087 1 211 22 22 ALA CB C 21.224 0.049 1 212 22 22 ALA N N 126.466 0.009 1 213 23 23 ARG H H 8.539 0.004 1 214 23 23 ARG HA H 4.835 0.008 1 215 23 23 ARG HB2 H 1.541 0.008 2 216 23 23 ARG HB3 H 1.541 0.008 2 217 23 23 ARG HD2 H 3.055 0.007 2 218 23 23 ARG HD3 H 3.055 0.007 2 219 23 23 ARG HG2 H 1.501 0.004 2 220 23 23 ARG HG3 H 1.501 0.004 2 221 23 23 ARG C C 174.878 0.000 1 222 23 23 ARG CA C 55.376 0.109 1 223 23 23 ARG CB C 31.843 0.067 1 224 23 23 ARG CD C 43.418 0.162 1 225 23 23 ARG CG C 27.906 0.003 1 226 23 23 ARG N N 124.056 0.038 1 227 24 24 VAL H H 8.729 0.002 1 228 24 24 VAL HA H 4.169 0.009 1 229 24 24 VAL HB H 1.654 0.009 1 230 24 24 VAL HG1 H 0.766 0.009 1 231 24 24 VAL C C 174.921 0.018 1 232 24 24 VAL CA C 61.409 0.093 1 233 24 24 VAL CB C 34.661 0.066 1 234 24 24 VAL CG1 C 21.441 0.010 2 235 24 24 VAL N N 125.144 0.019 1 236 25 25 THR H H 8.722 0.002 1 237 25 25 THR HA H 4.861 0.006 1 238 25 25 THR HB H 3.846 0.005 1 239 25 25 THR HG2 H 0.983 0.008 1 240 25 25 THR C C 173.913 0.026 1 241 25 25 THR CA C 61.689 0.135 1 242 25 25 THR CB C 70.261 0.044 1 243 25 25 THR CG2 C 21.375 0.088 1 244 25 25 THR N N 123.567 0.017 1 245 26 26 ASN H H 8.413 0.003 1 246 26 26 ASN HA H 4.806 0.010 1 247 26 26 ASN HB2 H 3.246 0.004 2 248 26 26 ASN HB3 H 2.267 0.005 2 249 26 26 ASN CA C 52.134 0.100 1 250 26 26 ASN CB C 38.362 0.078 1 251 26 26 ASN N N 122.641 0.014 1 252 27 27 ARG H H 8.957 0.005 1 253 27 27 ARG HA H 4.583 0.011 1 254 27 27 ARG HB2 H 2.088 0.003 2 255 27 27 ARG HB3 H 1.623 0.011 2 256 27 27 ARG HD2 H 3.183 0.005 2 257 27 27 ARG HD3 H 3.183 0.005 2 258 27 27 ARG HG2 H 1.556 0.003 2 259 27 27 ARG HG3 H 1.556 0.003 2 260 27 27 ARG C C 176.684 0.008 1 261 27 27 ARG CA C 55.282 0.030 1 262 27 27 ARG CB C 29.653 0.036 1 263 27 27 ARG CD C 43.414 0.130 1 264 27 27 ARG CG C 28.063 0.089 1 265 27 27 ARG N N 127.783 0.015 1 266 28 28 GLY H H 8.245 0.004 1 267 28 28 GLY HA2 H 4.396 0.008 2 268 28 28 GLY HA3 H 3.917 0.003 2 269 28 28 GLY C C 172.669 0.041 1 270 28 28 GLY CA C 44.471 0.088 1 271 28 28 GLY N N 108.723 0.016 1 272 29 29 ALA H H 8.233 0.002 1 273 29 29 ALA HA H 4.350 0.006 1 274 29 29 ALA HB H 1.374 0.005 1 275 29 29 ALA C C 176.425 0.009 1 276 29 29 ALA CA C 52.172 0.029 1 277 29 29 ALA CB C 19.681 0.063 1 278 29 29 ALA N N 118.796 0.025 1 279 30 30 ALA H H 7.609 0.004 1 280 30 30 ALA HA H 4.545 0.005 1 281 30 30 ALA HB H 1.340 0.006 1 282 30 30 ALA C C 176.634 0.018 1 283 30 30 ALA CA C 50.037 0.090 1 284 30 30 ALA CB C 22.330 0.046 1 285 30 30 ALA N N 119.918 0.023 1 286 31 31 GLU H H 8.703 0.004 1 287 31 31 GLU HA H 3.683 0.008 1 288 31 31 GLU HB2 H 1.874 0.000 2 289 31 31 GLU HB3 H 1.874 0.000 2 290 31 31 GLU HG2 H 2.076 0.000 2 291 31 31 GLU HG3 H 1.824 0.002 2 292 31 31 GLU C C 174.210 0.019 1 293 31 31 GLU CA C 57.967 0.087 1 294 31 31 GLU CB C 30.529 0.005 1 295 31 31 GLU CG C 37.059 0.108 1 296 31 31 GLU N N 122.339 0.026 1 297 32 32 ALA H H 7.947 0.005 1 298 32 32 ALA HA H 4.573 0.004 1 299 32 32 ALA HB H 1.149 0.005 1 300 32 32 ALA C C 176.282 0.016 1 301 32 32 ALA CA C 50.697 0.083 1 302 32 32 ALA CB C 20.810 0.066 1 303 32 32 ALA N N 128.462 0.010 1 304 33 33 HIS H H 8.664 0.002 1 305 33 33 HIS HA H 5.210 0.009 1 306 33 33 HIS HB2 H 3.014 0.004 2 307 33 33 HIS HB3 H 3.014 0.004 2 308 33 33 HIS HD2 H 7.014 0.002 1 309 33 33 HIS C C 173.957 0.022 1 310 33 33 HIS CA C 54.179 0.023 1 311 33 33 HIS CB C 33.274 0.062 1 312 33 33 HIS CD2 C 118.995 0.021 1 313 33 33 HIS N N 118.883 0.026 1 314 34 34 ASN H H 8.781 0.002 1 315 34 34 ASN HA H 4.102 0.008 1 316 34 34 ASN HB2 H 2.852 0.003 2 317 34 34 ASN HB3 H 2.548 0.006 2 318 34 34 ASN C C 174.020 0.007 1 319 34 34 ASN CA C 54.181 0.125 1 320 34 34 ASN CB C 37.006 0.092 1 321 34 34 ASN N N 121.329 0.014 1 322 35 35 VAL H H 8.523 0.003 1 323 35 35 VAL HA H 4.173 0.010 1 324 35 35 VAL HB H 1.948 0.004 1 325 35 35 VAL HG1 H 0.815 0.001 2 326 35 35 VAL HG2 H 0.704 0.000 2 327 35 35 VAL C C 173.461 0.000 1 328 35 35 VAL CA C 60.685 0.100 1 329 35 35 VAL CB C 34.192 0.099 1 330 35 35 VAL N N 122.549 0.033 1 331 36 36 PRO HA H 5.147 0.006 1 332 36 36 PRO HB2 H 2.282 0.008 2 333 36 36 PRO HB3 H 1.780 0.005 2 334 36 36 PRO HD2 H 3.716 0.000 2 335 36 36 PRO HD3 H 3.716 0.000 2 336 36 36 PRO HG2 H 2.281 0.000 2 337 36 36 PRO HG3 H 1.997 0.000 2 338 36 36 PRO C C 176.661 0.016 1 339 36 36 PRO CA C 61.858 0.054 1 340 36 36 PRO CB C 32.496 0.097 1 341 36 36 PRO CD C 51.228 0.103 1 342 36 36 PRO CG C 28.251 0.107 1 343 37 37 VAL H H 8.852 0.004 1 344 37 37 VAL HA H 4.691 0.006 1 345 37 37 VAL HB H 1.637 0.007 1 346 37 37 VAL HG1 H 0.549 0.000 1 347 37 37 VAL HG2 H 0.864 0.004 1 348 37 37 VAL C C 174.333 0.014 1 349 37 37 VAL CA C 61.360 0.064 1 350 37 37 VAL CB C 35.734 0.041 1 351 37 37 VAL CG1 C 20.416 0.000 2 352 37 37 VAL CG2 C 22.398 0.026 2 353 37 37 VAL N N 122.152 0.017 1 354 38 38 ALA H H 8.612 0.007 1 355 38 38 ALA HA H 5.056 0.006 1 356 38 38 ALA HB H 1.167 0.006 1 357 38 38 ALA C C 174.776 0.056 1 358 38 38 ALA CA C 49.969 0.081 1 359 38 38 ALA CB C 23.309 0.055 1 360 38 38 ALA N N 126.460 0.059 1 361 39 39 VAL H H 8.361 0.005 1 362 39 39 VAL HA H 5.086 0.005 1 363 39 39 VAL HB H 1.430 0.004 1 364 39 39 VAL HG1 H 0.607 0.006 2 365 39 39 VAL HG2 H 0.565 0.007 2 366 39 39 VAL C C 174.511 0.041 1 367 39 39 VAL CA C 60.415 0.086 1 368 39 39 VAL CB C 33.885 0.051 1 369 39 39 VAL CG1 C 21.457 0.089 2 370 39 39 VAL N N 120.755 0.014 1 371 40 40 TYR H H 9.776 0.003 1 372 40 40 TYR HA H 5.060 0.008 1 373 40 40 TYR HB2 H 2.655 0.009 2 374 40 40 TYR HB3 H 2.655 0.009 2 375 40 40 TYR HD1 H 6.590 0.004 3 376 40 40 TYR HD2 H 6.590 0.004 3 377 40 40 TYR HE1 H 6.664 0.001 3 378 40 40 TYR HE2 H 6.664 0.001 3 379 40 40 TYR C C 174.046 0.021 1 380 40 40 TYR CA C 56.875 0.085 1 381 40 40 TYR CB C 43.327 0.084 1 382 40 40 TYR CD1 C 132.380 0.048 3 383 40 40 TYR CE1 C 119.266 0.001 3 384 40 40 TYR N N 125.777 0.035 1 385 41 41 LEU H H 8.925 0.006 1 386 41 41 LEU HA H 4.702 0.006 1 387 41 41 LEU HB2 H 1.909 0.009 2 388 41 41 LEU HB3 H 1.195 0.004 2 389 41 41 LEU HD2 H 0.918 0.005 1 390 41 41 LEU HG H 0.974 0.008 1 391 41 41 LEU C C 176.529 0.000 1 392 41 41 LEU CA C 54.067 0.133 1 393 41 41 LEU CB C 42.609 0.105 1 394 41 41 LEU CD2 C 24.905 0.082 2 395 41 41 LEU CG C 26.110 0.115 1 396 41 41 LEU N N 122.250 0.033 1 397 42 42 GLY H H 8.618 0.002 1 398 42 42 GLY HA2 H 4.295 0.005 2 399 42 42 GLY HA3 H 3.510 0.002 2 400 42 42 GLY C C 170.094 0.053 1 401 42 42 GLY CA C 43.657 0.065 1 402 42 42 GLY N N 114.930 0.025 1 403 43 43 ASN H H 8.003 0.004 1 404 43 43 ASN C C 176.630 0.000 1 405 43 43 ASN CA C 50.024 0.000 1 406 43 43 ASN CB C 38.756 0.000 1 407 43 43 ASN N N 116.432 0.125 1 408 44 44 PRO HA H 3.470 0.005 1 409 44 44 PRO HB2 H 1.354 0.005 2 410 44 44 PRO HB3 H 0.618 0.010 2 411 44 44 PRO HD2 H 2.994 0.002 2 412 44 44 PRO HD3 H 2.793 0.000 2 413 44 44 PRO HG2 H 1.289 0.002 2 414 44 44 PRO HG3 H 0.738 0.008 2 415 44 44 PRO C C 176.852 0.008 1 416 44 44 PRO CA C 64.239 0.051 1 417 44 44 PRO CB C 30.701 0.097 1 418 44 44 PRO CD C 50.173 0.000 1 419 44 44 PRO CG C 26.304 0.147 1 420 45 45 ALA H H 7.480 0.007 1 421 45 45 ALA HA H 4.165 0.007 1 422 45 45 ALA HB H 1.228 0.005 1 423 45 45 ALA C C 177.673 0.018 1 424 45 45 ALA CA C 52.903 0.101 1 425 45 45 ALA CB C 19.066 0.042 1 426 45 45 ALA N N 118.399 0.021 1 427 46 46 GLN H H 7.551 0.005 1 428 46 46 GLN HA H 4.532 0.004 1 429 46 46 GLN HB2 H 2.243 0.005 2 430 46 46 GLN HB3 H 1.567 0.003 2 431 46 46 GLN HG2 H 2.112 0.009 2 432 46 46 GLN HG3 H 2.112 0.009 2 433 46 46 GLN C C 175.957 0.010 1 434 46 46 GLN CA C 53.858 0.005 1 435 46 46 GLN CB C 29.733 0.048 1 436 46 46 GLN CG C 33.665 0.085 1 437 46 46 GLN N N 117.538 0.011 1 438 47 47 GLY H H 8.051 0.003 1 439 47 47 GLY HA2 H 4.097 0.004 2 440 47 47 GLY HA3 H 3.648 0.004 2 441 47 47 GLY C C 174.952 0.012 1 442 47 47 GLY CA C 45.815 0.105 1 443 47 47 GLY N N 108.624 0.017 1 444 48 48 GLY H H 7.878 0.003 1 445 48 48 GLY HA2 H 4.112 0.005 2 446 48 48 GLY HA3 H 2.862 0.004 2 447 48 48 GLY C C 172.465 0.037 1 448 48 48 GLY CA C 45.461 0.074 1 449 48 48 GLY N N 108.777 0.016 1 450 49 49 VAL H H 8.185 0.002 1 451 49 49 VAL HA H 4.427 0.005 1 452 49 49 VAL HB H 2.046 0.005 1 453 49 49 VAL HG1 H 0.990 0.004 1 454 49 49 VAL HG2 H 1.051 0.008 1 455 49 49 VAL C C 175.162 0.038 1 456 49 49 VAL CA C 60.619 0.096 1 457 49 49 VAL CB C 35.139 0.054 1 458 49 49 VAL CG1 C 21.077 0.014 2 459 49 49 VAL CG2 C 20.645 0.065 2 460 49 49 VAL N N 119.724 0.020 1 461 50 50 GLU H H 8.915 0.002 1 462 50 50 GLU HA H 3.594 0.005 1 463 50 50 GLU HB2 H 1.757 0.005 2 464 50 50 GLU HB3 H 1.757 0.005 2 465 50 50 GLU HG2 H 1.607 0.002 2 466 50 50 GLU HG3 H 1.607 0.002 2 467 50 50 GLU C C 176.904 0.020 1 468 50 50 GLU CA C 57.879 0.057 1 469 50 50 GLU CB C 30.254 0.069 1 470 50 50 GLU CG C 37.322 0.101 1 471 50 50 GLU N N 128.036 0.041 1 472 51 51 ILE H H 9.578 0.005 1 473 51 51 ILE HA H 4.157 0.006 1 474 51 51 ILE HB H 1.513 0.007 1 475 51 51 ILE HD1 H -0.074 0.011 1 476 51 51 ILE HG12 H 1.255 0.006 2 477 51 51 ILE HG13 H 0.765 0.001 2 478 51 51 ILE HG2 H 0.885 0.004 1 479 51 51 ILE C C 176.788 0.018 1 480 51 51 ILE CA C 62.587 0.067 1 481 51 51 ILE CB C 39.670 0.087 1 482 51 51 ILE CD1 C 12.519 0.084 1 483 51 51 ILE CG1 C 27.713 0.055 1 484 51 51 ILE CG2 C 18.694 0.105 1 485 51 51 ILE N N 127.526 0.034 1 486 52 52 GLY H H 7.408 0.002 1 487 52 52 GLY HA2 H 4.119 0.008 2 488 52 52 GLY HA3 H 4.119 0.008 2 489 52 52 GLY C C 169.697 0.032 1 490 52 52 GLY CA C 45.403 0.036 1 491 52 52 GLY N N 106.118 0.027 1 492 53 53 ARG H H 8.431 0.003 1 493 53 53 ARG HA H 5.330 0.008 1 494 53 53 ARG HB2 H 1.848 0.005 2 495 53 53 ARG HB3 H 1.613 0.005 2 496 53 53 ARG HD2 H 2.885 0.000 2 497 53 53 ARG HD3 H 2.885 0.000 2 498 53 53 ARG HG2 H 1.490 0.002 2 499 53 53 ARG HG3 H 1.490 0.002 2 500 53 53 ARG C C 174.274 0.016 1 501 53 53 ARG CA C 54.843 0.019 1 502 53 53 ARG CB C 35.012 0.140 1 503 53 53 ARG CD C 44.182 0.016 1 504 53 53 ARG CG C 26.311 0.071 1 505 53 53 ARG N N 116.170 0.009 1 506 54 54 ASP H H 8.797 0.004 1 507 54 54 ASP HA H 5.046 0.004 1 508 54 54 ASP HB2 H 2.809 0.006 2 509 54 54 ASP HB3 H 2.209 0.006 2 510 54 54 ASP C C 174.548 0.036 1 511 54 54 ASP CA C 52.702 0.094 1 512 54 54 ASP CB C 45.923 0.087 1 513 54 54 ASP N N 120.164 0.023 1 514 55 55 THR H H 8.217 0.004 1 515 55 55 THR HA H 4.831 0.005 1 516 55 55 THR HB H 3.794 0.005 1 517 55 55 THR HG2 H 0.738 0.007 1 518 55 55 THR C C 173.555 0.010 1 519 55 55 THR CA C 61.662 0.123 1 520 55 55 THR CB C 70.229 0.049 1 521 55 55 THR CG2 C 21.326 0.070 1 522 55 55 THR N N 118.211 0.051 1 523 56 56 ILE H H 9.094 0.004 1 524 56 56 ILE HA H 4.094 0.005 1 525 56 56 ILE HB H 1.630 0.007 1 526 56 56 ILE HD1 H 0.655 0.008 1 527 56 56 ILE HG12 H 0.808 0.006 2 528 56 56 ILE HG13 H 0.808 0.006 2 529 56 56 ILE HG2 H 0.775 0.002 1 530 56 56 ILE C C 177.172 0.005 1 531 56 56 ILE CA C 60.919 0.035 1 532 56 56 ILE CB C 39.187 0.063 1 533 56 56 ILE CD1 C 15.133 0.096 1 534 56 56 ILE CG1 C 26.754 0.201 1 535 56 56 ILE CG2 C 18.378 0.041 1 536 56 56 ILE N N 129.513 0.024 1 537 57 57 SER H H 9.005 0.002 1 538 57 57 SER HA H 4.761 0.001 1 539 57 57 SER C C 176.286 0.002 1 540 57 57 SER CA C 62.858 0.004 1 541 57 57 SER N N 124.580 0.027 1 542 58 58 ARG H H 7.857 0.003 1 543 58 58 ARG HA H 5.193 0.005 1 544 58 58 ARG HB2 H 1.679 0.007 2 545 58 58 ARG HB3 H 1.679 0.007 2 546 58 58 ARG HD2 H 3.118 0.004 2 547 58 58 ARG HD3 H 3.118 0.004 2 548 58 58 ARG HG2 H 1.270 0.009 2 549 58 58 ARG HG3 H 1.270 0.009 2 550 58 58 ARG C C 174.848 0.016 1 551 58 58 ARG CA C 55.371 0.134 1 552 58 58 ARG CB C 34.000 0.077 1 553 58 58 ARG CD C 43.601 0.154 1 554 58 58 ARG CG C 27.186 0.065 1 555 58 58 ARG N N 118.910 0.032 1 556 59 59 ILE H H 8.665 0.003 1 557 59 59 ILE HA H 4.528 0.002 1 558 59 59 ILE HB H 1.622 0.003 1 559 59 59 ILE HD1 H 0.676 0.010 1 560 59 59 ILE HG2 H 0.873 0.006 1 561 59 59 ILE C C 174.030 0.000 1 562 59 59 ILE CA C 58.969 0.000 1 563 59 59 ILE CB C 40.969 0.027 1 564 59 59 ILE CD1 C 13.596 0.033 1 565 59 59 ILE CG2 C 19.149 0.000 1 566 59 59 ILE N N 121.045 0.016 1 567 60 60 PRO HA H 4.408 0.006 1 568 60 60 PRO HB2 H 2.396 0.003 2 569 60 60 PRO HB3 H 1.819 0.008 2 570 60 60 PRO HD2 H 3.657 0.003 2 571 60 60 PRO HD3 H 3.657 0.003 2 572 60 60 PRO HG2 H 1.970 0.001 2 573 60 60 PRO HG3 H 1.970 0.001 2 574 60 60 PRO C C 176.726 0.012 1 575 60 60 PRO CA C 62.730 0.077 1 576 60 60 PRO CB C 33.129 0.019 1 577 60 60 PRO CD C 52.231 0.103 1 578 60 60 PRO CG C 27.456 0.113 1 579 61 61 VAL H H 8.835 0.001 1 580 61 61 VAL HA H 3.305 0.005 1 581 61 61 VAL HB H 1.781 0.006 1 582 61 61 VAL HG1 H 0.840 0.004 1 583 61 61 VAL HG2 H 0.692 0.003 1 584 61 61 VAL C C 178.217 0.004 1 585 61 61 VAL CA C 66.045 0.067 1 586 61 61 VAL CB C 31.443 0.041 1 587 61 61 VAL CG1 C 20.709 0.067 2 588 61 61 VAL CG2 C 21.724 0.113 2 589 61 61 VAL N N 123.362 0.014 1 590 62 62 GLY H H 8.849 0.001 1 591 62 62 GLY HA2 H 4.127 0.005 2 592 62 62 GLY HA3 H 3.748 0.012 2 593 62 62 GLY C C 174.245 0.004 1 594 62 62 GLY CA C 45.841 0.106 1 595 62 62 GLY N N 117.654 0.017 1 596 63 63 GLY H H 8.292 0.003 1 597 63 63 GLY HA2 H 4.520 0.004 2 598 63 63 GLY HA3 H 3.484 0.005 2 599 63 63 GLY C C 171.831 0.015 1 600 63 63 GLY CA C 44.075 0.082 1 601 63 63 GLY N N 108.309 0.012 1 602 64 64 THR H H 8.204 0.002 1 603 64 64 THR HA H 5.347 0.005 1 604 64 64 THR HB H 3.824 0.005 1 605 64 64 THR HG2 H 1.034 0.007 1 606 64 64 THR C C 174.457 0.022 1 607 64 64 THR CA C 60.738 0.085 1 608 64 64 THR CB C 72.613 0.049 1 609 64 64 THR CG2 C 21.760 0.042 1 610 64 64 THR N N 110.211 0.012 1 611 65 65 GLY H H 9.121 0.002 1 612 65 65 GLY HA2 H 4.648 0.005 2 613 65 65 GLY HA3 H 3.412 0.004 2 614 65 65 GLY C C 170.712 0.011 1 615 65 65 GLY CA C 44.194 0.076 1 616 65 65 GLY N N 111.346 0.014 1 617 66 66 LEU H H 8.431 0.002 1 618 66 66 LEU HA H 5.158 0.007 1 619 66 66 LEU HB2 H 1.387 0.009 2 620 66 66 LEU HB3 H 1.387 0.009 2 621 66 66 LEU HD1 H 0.762 0.003 1 622 66 66 LEU HD2 H 0.713 0.003 1 623 66 66 LEU C C 174.995 0.000 1 624 66 66 LEU CA C 54.026 0.095 1 625 66 66 LEU CB C 45.470 0.088 1 626 66 66 LEU CD1 C 24.857 0.045 2 627 66 66 LEU CD2 C 24.908 0.030 2 628 66 66 LEU CG C 27.135 0.000 1 629 66 66 LEU N N 121.388 0.023 1 630 67 67 ALA H H 8.920 0.003 1 631 67 67 ALA HA H 4.775 0.005 1 632 67 67 ALA HB H 1.240 0.009 . 633 67 67 ALA C C 176.123 0.015 1 634 67 67 ALA CA C 49.669 0.100 1 635 67 67 ALA CB C 21.281 0.044 1 636 67 67 ALA N N 128.272 0.010 1 637 68 68 ARG H H 9.679 0.003 1 638 68 68 ARG HA H 5.270 0.004 1 639 68 68 ARG HB2 H 1.505 0.005 2 640 68 68 ARG HB3 H 1.505 0.005 2 641 68 68 ARG HD2 H 3.032 0.002 2 642 68 68 ARG HD3 H 3.032 0.002 2 643 68 68 ARG HG2 H 1.448 0.008 2 644 68 68 ARG HG3 H 1.448 0.008 2 645 68 68 ARG C C 175.060 0.022 1 646 68 68 ARG CA C 55.298 0.023 1 647 68 68 ARG CB C 33.867 0.021 1 648 68 68 ARG CD C 43.972 0.129 1 649 68 68 ARG CG C 27.551 0.081 1 650 68 68 ARG N N 121.688 0.015 1 651 69 69 VAL H H 8.866 0.004 1 652 69 69 VAL HA H 4.400 0.011 1 653 69 69 VAL HB H 1.787 0.004 1 654 69 69 VAL HG1 H 0.546 0.000 1 655 69 69 VAL HG2 H 0.647 0.000 1 656 69 69 VAL C C 174.178 0.022 1 657 69 69 VAL CA C 59.983 0.091 1 658 69 69 VAL CB C 36.431 0.097 1 659 69 69 VAL CG1 C 20.453 0.080 2 660 69 69 VAL N N 118.657 0.023 1 661 70 70 GLN H H 8.594 0.007 1 662 70 70 GLN HA H 5.016 0.007 1 663 70 70 GLN HB2 H 2.013 0.005 2 664 70 70 GLN HB3 H 2.013 0.005 2 665 70 70 GLN HG2 H 2.405 0.002 2 666 70 70 GLN HG3 H 2.245 0.012 2 667 70 70 GLN C C 175.391 0.022 1 668 70 70 GLN CA C 54.889 0.084 1 669 70 70 GLN CB C 31.250 0.053 1 670 70 70 GLN CG C 34.919 0.086 1 671 70 70 GLN N N 123.558 0.028 1 672 71 71 TRP H H 9.246 0.002 1 673 71 71 TRP HA H 4.977 0.010 1 674 71 71 TRP HB2 H 3.010 0.017 2 675 71 71 TRP HB3 H 2.650 0.010 2 676 71 71 TRP HD1 H 7.393 0.001 1 677 71 71 TRP HE1 H 9.951 0.008 1 678 71 71 TRP HE3 H 7.190 0.000 1 679 71 71 TRP HH2 H 7.044 0.000 1 680 71 71 TRP HZ2 H 7.623 0.005 1 681 71 71 TRP C C 173.726 0.025 1 682 71 71 TRP CA C 55.426 0.156 1 683 71 71 TRP CB C 32.843 0.071 1 684 71 71 TRP CD1 C 127.846 0.005 1 685 71 71 TRP CE3 C 120.134 0.071 1 686 71 71 TRP CH2 C 123.400 0.001 1 687 71 71 TRP CZ2 C 114.268 0.020 1 688 71 71 TRP N N 123.611 0.015 1 689 71 71 TRP NE1 N 130.205 0.000 1 690 72 72 LYS H H 8.073 0.007 1 691 72 72 LYS HA H 3.988 0.005 1 692 72 72 LYS HB2 H 1.475 0.004 2 693 72 72 LYS HB3 H 1.475 0.004 2 694 72 72 LYS HE2 H 2.973 0.009 2 695 72 72 LYS HE3 H 2.973 0.009 2 696 72 72 LYS HG2 H 1.129 0.014 2 697 72 72 LYS HG3 H 1.129 0.014 2 698 72 72 LYS C C 172.777 0.022 1 699 72 72 LYS CA C 55.385 0.027 1 700 72 72 LYS CB C 31.119 0.076 1 701 72 72 LYS CD C 29.435 0.000 1 702 72 72 LYS CE C 42.162 0.069 1 703 72 72 LYS CG C 25.101 0.141 1 704 72 72 LYS N N 130.342 0.012 1 705 73 73 ALA H H 7.765 0.004 1 706 73 73 ALA HA H 0.870 0.001 1 707 73 73 ALA HB H 0.868 0.009 1 708 73 73 ALA C C 176.469 0.007 1 709 73 73 ALA CA C 52.237 0.027 1 710 73 73 ALA CB C 18.972 0.089 1 711 73 73 ALA N N 128.556 0.025 1 712 74 74 THR H H 6.477 0.007 1 713 74 74 THR HA H 4.671 0.013 1 714 74 74 THR HB H 4.083 0.005 1 715 74 74 THR HG2 H 1.324 0.010 1 716 74 74 THR C C 170.738 0.046 1 717 74 74 THR CA C 59.198 0.078 1 718 74 74 THR CB C 69.827 0.070 1 719 74 74 THR CG2 C 19.435 0.029 1 720 74 74 THR N N 115.196 0.013 1 721 75 75 ARG H H 8.912 0.002 1 722 75 75 ARG HA H 4.553 0.000 1 723 75 75 ARG HB2 H 1.807 0.000 2 724 75 75 ARG HB3 H 1.807 0.000 2 725 75 75 ARG HD2 H 3.100 0.000 2 726 75 75 ARG HD3 H 3.100 0.000 2 727 75 75 ARG C C 176.481 0.007 1 728 75 75 ARG CA C 55.712 0.028 1 729 75 75 ARG CB C 31.624 0.048 1 730 75 75 ARG CD C 43.799 0.000 1 731 75 75 ARG CG C 27.723 0.000 1 732 75 75 ARG N N 122.372 0.023 1 733 76 76 LYS H H 8.379 0.002 1 734 76 76 LYS HA H 4.306 0.005 1 735 76 76 LYS HB2 H 1.742 0.005 2 736 76 76 LYS HB3 H 1.742 0.005 2 737 76 76 LYS HD2 H 1.638 0.002 2 738 76 76 LYS HD3 H 1.638 0.002 2 739 76 76 LYS HE2 H 2.944 0.005 2 740 76 76 LYS HE3 H 2.944 0.005 2 741 76 76 LYS HG2 H 1.371 0.014 2 742 76 76 LYS HG3 H 1.371 0.014 2 743 76 76 LYS C C 175.152 0.018 1 744 76 76 LYS CA C 56.896 0.045 1 745 76 76 LYS CB C 33.100 0.083 1 746 76 76 LYS CD C 29.431 0.111 1 747 76 76 LYS CE C 42.379 0.000 1 748 76 76 LYS CG C 25.043 0.136 1 749 76 76 LYS N N 122.442 0.024 1 750 77 77 LEU H H 8.158 0.005 1 751 77 77 LEU HA H 4.458 0.004 1 752 77 77 LEU HB2 H 1.631 0.002 2 753 77 77 LEU HB3 H 1.631 0.002 2 754 77 77 LEU HD1 H 0.955 0.013 1 755 77 77 LEU HD2 H 0.916 0.001 1 756 77 77 LEU HG H 1.656 0.000 1 757 77 77 LEU C C 176.529 0.006 1 758 77 77 LEU CA C 54.824 0.074 1 759 77 77 LEU CB C 43.482 0.089 1 760 77 77 LEU CD1 C 25.050 0.128 2 761 77 77 LEU CG C 27.767 0.145 1 762 77 77 LEU N N 123.724 0.044 1 763 78 78 ALA H H 8.584 0.004 1 764 78 78 ALA HA H 4.208 0.010 1 765 78 78 ALA HB H 1.409 0.003 1 766 78 78 ALA C C 178.187 0.006 1 767 78 78 ALA CA C 53.186 0.027 1 768 78 78 ALA CB C 18.538 0.049 1 769 78 78 ALA N N 126.136 0.019 1 770 79 79 GLY H H 8.475 0.002 1 771 79 79 GLY HA2 H 4.087 0.005 2 772 79 79 GLY HA3 H 3.811 0.005 2 773 79 79 GLY C C 174.086 0.028 1 774 79 79 GLY CA C 45.663 0.088 1 775 79 79 GLY N N 107.518 0.015 1 776 80 80 ARG H H 8.025 0.003 1 777 80 80 ARG HA H 4.518 0.007 1 778 80 80 ARG HB2 H 1.908 0.000 2 779 80 80 ARG HB3 H 1.908 0.000 2 780 80 80 ARG HD2 H 3.218 0.004 2 781 80 80 ARG HD3 H 3.218 0.004 2 782 80 80 ARG HG2 H 1.637 0.002 2 783 80 80 ARG HG3 H 1.637 0.002 2 784 80 80 ARG C C 175.641 0.018 1 785 80 80 ARG CA C 55.466 0.136 1 786 80 80 ARG CB C 31.893 0.018 1 787 80 80 ARG CD C 43.593 0.153 1 788 80 80 ARG CG C 27.246 0.115 1 789 80 80 ARG N N 119.987 0.009 1 790 81 81 ALA H H 8.434 0.004 1 791 81 81 ALA HA H 4.339 0.003 1 792 81 81 ALA HB H 1.399 0.000 1 793 81 81 ALA C C 177.223 0.001 1 794 81 81 ALA CA C 52.517 0.031 1 795 81 81 ALA CB C 19.310 0.057 1 796 81 81 ALA N N 125.014 0.014 1 797 82 82 ALA H H 8.352 0.001 1 798 82 82 ALA HA H 4.342 0.001 1 799 82 82 ALA HB H 1.376 0.003 1 800 82 82 ALA C C 177.021 0.025 1 801 82 82 ALA CA C 52.496 0.068 1 802 82 82 ALA CB C 19.147 0.064 1 803 82 82 ALA N N 123.082 0.011 1 804 83 83 ASN H H 8.222 0.002 1 805 83 83 ASN HA H 4.968 0.006 1 806 83 83 ASN HB2 H 2.864 0.001 2 807 83 83 ASN HB3 H 2.771 0.002 2 808 83 83 ASN C C 173.528 0.000 1 809 83 83 ASN CA C 52.639 0.129 1 810 83 83 ASN CB C 39.748 0.060 1 811 83 83 ASN N N 119.524 0.027 1 812 84 84 PRO HA H 4.453 0.007 1 813 84 84 PRO HB2 H 2.291 0.013 2 814 84 84 PRO HB3 H 1.940 0.004 2 815 84 84 PRO HD2 H 3.783 0.014 2 816 84 84 PRO HD3 H 3.783 0.014 2 817 84 84 PRO HG2 H 2.016 0.001 2 818 84 84 PRO HG3 H 2.016 0.001 2 819 84 84 PRO C C 176.152 0.003 1 820 84 84 PRO CA C 64.294 0.031 1 821 84 84 PRO CB C 32.333 0.103 1 822 84 84 PRO CD C 50.873 0.155 1 823 84 84 PRO CG C 27.554 0.120 1 824 85 85 GLY H H 7.803 0.005 1 825 85 85 GLY HA2 H 4.343 0.008 2 826 85 85 GLY HA3 H 3.707 0.006 2 827 85 85 GLY C C 172.765 0.029 1 828 85 85 GLY CA C 44.720 0.065 1 829 85 85 GLY N N 105.617 0.016 1 830 86 86 VAL H H 9.117 0.004 1 831 86 86 VAL HA H 4.805 0.014 1 832 86 86 VAL HB H 2.176 0.004 1 833 86 86 VAL HG1 H 1.085 0.001 1 834 86 86 VAL HG2 H 1.221 0.003 1 835 86 86 VAL C C 173.336 0.000 1 836 86 86 VAL CA C 58.761 0.099 1 837 86 86 VAL CB C 34.601 0.083 1 838 86 86 VAL CG1 C 22.217 0.000 2 839 86 86 VAL CG2 C 20.506 0.071 2 840 86 86 VAL N N 121.205 0.034 1 841 87 87 PRO HA H 4.883 0.008 1 842 87 87 PRO HB2 H 2.139 0.002 2 843 87 87 PRO HB3 H 1.954 0.008 2 844 87 87 PRO HD2 H 3.631 0.000 2 845 87 87 PRO HD3 H 3.631 0.000 2 846 87 87 PRO HG2 H 2.359 0.004 2 847 87 87 PRO HG3 H 2.105 0.000 2 848 87 87 PRO CA C 62.031 0.032 1 849 87 87 PRO CB C 32.170 0.081 1 850 87 87 PRO CD C 51.026 0.000 1 851 87 87 PRO CG C 28.152 0.043 1 852 88 88 VAL H H 8.767 0.005 1 853 88 88 VAL C C 174.736 0.018 1 854 88 88 VAL CB C 33.722 0.054 1 855 88 88 VAL N N 125.297 0.052 1 856 89 89 TYR H H 9.002 0.003 1 857 89 89 TYR HA H 5.179 0.008 1 858 89 89 TYR HB2 H 2.930 0.007 2 859 89 89 TYR HB3 H 2.427 0.003 2 860 89 89 TYR HD1 H 6.679 0.001 3 861 89 89 TYR HD2 H 6.679 0.001 3 862 89 89 TYR HE1 H 6.554 0.001 3 863 89 89 TYR HE2 H 6.554 0.001 3 864 89 89 TYR C C 174.705 0.010 1 865 89 89 TYR CA C 55.859 0.108 1 866 89 89 TYR CB C 43.557 0.061 1 867 89 89 TYR CD1 C 132.895 0.037 3 868 89 89 TYR CE1 C 117.465 0.002 3 869 89 89 TYR N N 124.711 0.016 1 870 90 90 ALA H H 9.208 0.002 1 871 90 90 ALA HA H 5.513 0.005 1 872 90 90 ALA HB H 0.851 0.010 1 873 90 90 ALA C C 175.005 0.048 1 874 90 90 ALA CA C 50.466 0.081 1 875 90 90 ALA CB C 21.965 0.008 1 876 90 90 ALA N N 122.324 0.008 1 877 91 91 VAL H H 9.150 0.005 1 878 91 91 VAL HA H 4.852 0.004 1 879 91 91 VAL HB H 2.053 0.012 1 880 91 91 VAL HG1 H 0.839 0.001 1 881 91 91 VAL HG2 H 0.894 0.012 1 882 91 91 VAL C C 175.081 0.000 1 883 91 91 VAL CA C 60.751 0.082 1 884 91 91 VAL CB C 36.284 0.090 1 885 91 91 VAL CG1 C 21.742 0.000 2 886 91 91 VAL N N 119.545 0.021 1 887 92 92 VAL H H 8.800 0.005 1 888 92 92 VAL HA H 4.037 0.004 1 889 92 92 VAL HB H 2.019 0.005 1 890 92 92 VAL HG1 H 0.913 0.002 1 891 92 92 VAL HG2 H 1.036 0.003 1 892 92 92 VAL C C 175.377 0.007 1 893 92 92 VAL CA C 62.808 0.042 1 894 92 92 VAL CB C 32.532 0.015 1 895 92 92 VAL CG1 C 21.371 0.000 2 896 92 92 VAL CG2 C 22.741 0.064 2 897 92 92 VAL N N 128.280 0.023 1 898 93 93 ASP H H 9.386 0.003 1 899 93 93 ASP HA H 4.431 0.004 1 900 93 93 ASP HB2 H 2.309 0.002 2 901 93 93 ASP HB3 H 2.309 0.002 2 902 93 93 ASP C C 174.034 0.000 1 903 93 93 ASP CA C 54.597 0.129 1 904 93 93 ASP CB C 40.103 0.013 1 905 93 93 ASP N N 124.661 0.018 1 906 94 94 PRO HA H 4.068 0.005 1 907 94 94 PRO HB2 H 2.045 0.002 2 908 94 94 PRO HB3 H 2.045 0.002 2 909 94 94 PRO HD2 H 3.689 0.007 2 910 94 94 PRO HD3 H 3.689 0.007 2 911 94 94 PRO HG2 H 1.820 0.000 2 912 94 94 PRO HG3 H 1.820 0.000 2 913 94 94 PRO C C 177.815 0.016 1 914 94 94 PRO CA C 64.383 0.028 1 915 94 94 PRO CB C 32.728 0.016 1 916 94 94 PRO CD C 50.676 0.093 1 917 94 94 PRO CG C 27.250 0.144 1 918 95 95 ASP H H 9.083 0.003 1 919 95 95 ASP HA H 4.620 0.005 1 920 95 95 ASP HB2 H 2.830 0.004 2 921 95 95 ASP HB3 H 2.521 0.004 2 922 95 95 ASP C C 175.812 0.015 1 923 95 95 ASP CA C 55.147 0.094 1 924 95 95 ASP CB C 40.644 0.055 1 925 95 95 ASP N N 117.828 0.018 1 926 96 96 ASN H H 7.673 0.002 1 927 96 96 ASN HA H 4.743 0.005 1 928 96 96 ASN HB2 H 2.839 0.000 2 929 96 96 ASN HB3 H 2.639 0.004 2 930 96 96 ASN C C 174.908 0.021 1 931 96 96 ASN CA C 53.238 0.088 1 932 96 96 ASN CB C 39.120 0.039 1 933 96 96 ASN N N 118.123 0.016 1 934 97 97 ARG H H 8.568 0.002 1 935 97 97 ARG HA H 4.314 0.006 1 936 97 97 ARG HB2 H 1.794 0.012 2 937 97 97 ARG HB3 H 1.794 0.012 2 938 97 97 ARG HD2 H 3.147 0.006 2 939 97 97 ARG HD3 H 3.147 0.006 2 940 97 97 ARG HG2 H 1.588 0.007 2 941 97 97 ARG HG3 H 1.588 0.007 2 942 97 97 ARG C C 176.643 0.023 1 943 97 97 ARG CA C 56.428 0.023 1 944 97 97 ARG CB C 30.648 0.160 1 945 97 97 ARG CD C 43.334 0.138 1 946 97 97 ARG CG C 27.134 0.088 1 947 97 97 ARG N N 122.031 0.033 1 948 98 98 VAL H H 8.471 0.005 1 949 98 98 VAL HA H 4.125 0.010 1 950 98 98 VAL HB H 2.121 0.005 1 951 98 98 VAL HG1 H 0.916 0.006 2 952 98 98 VAL C C 176.091 0.012 1 953 98 98 VAL CA C 62.229 0.077 1 954 98 98 VAL CB C 32.880 0.054 1 955 98 98 VAL CG1 C 21.107 0.043 2 956 98 98 VAL N N 121.577 0.015 1 957 99 99 ALA H H 8.428 0.003 1 958 99 99 ALA HA H 4.220 0.008 1 959 99 99 ALA HB H 1.394 0.007 1 960 99 99 ALA C C 178.243 0.003 1 961 99 99 ALA CA C 53.202 0.025 1 962 99 99 ALA CB C 19.076 0.040 1 963 99 99 ALA N N 127.296 0.009 1 964 100 100 GLU H H 8.424 0.002 1 965 100 100 GLU HA H 4.180 0.006 1 966 100 100 GLU HB2 H 2.027 0.005 2 967 100 100 GLU HB3 H 2.027 0.005 2 968 100 100 GLU HG2 H 2.254 0.004 2 969 100 100 GLU HG3 H 2.254 0.004 2 970 100 100 GLU C C 177.030 0.009 1 971 100 100 GLU CA C 57.583 0.080 1 972 100 100 GLU CB C 29.747 0.019 1 973 100 100 GLU CG C 36.466 0.110 1 974 100 100 GLU N N 118.952 0.007 1 975 101 101 SER H H 8.101 0.001 1 976 101 101 SER HA H 4.323 0.004 1 977 101 101 SER HB2 H 3.880 0.006 2 978 101 101 SER HB3 H 3.880 0.006 2 979 101 101 SER C C 174.579 0.015 1 980 101 101 SER CA C 59.192 0.043 1 981 101 101 SER CB C 63.746 0.143 1 982 101 101 SER N N 114.979 0.019 1 983 102 102 ASP H H 8.273 0.001 1 984 102 102 ASP HA H 4.632 0.000 1 985 102 102 ASP HB2 H 2.698 0.008 2 986 102 102 ASP HB3 H 2.698 0.008 2 987 102 102 ASP C C 176.656 0.007 1 988 102 102 ASP CA C 54.607 0.020 1 989 102 102 ASP CB C 41.125 0.041 1 990 102 102 ASP N N 121.865 0.007 1 991 103 103 LYS H H 8.083 0.001 1 992 103 103 LYS HA H 4.170 0.004 1 993 103 103 LYS HB2 H 1.814 0.003 2 994 103 103 LYS HB3 H 1.814 0.003 2 995 103 103 LYS HD2 H 1.643 0.000 2 996 103 103 LYS HD3 H 1.643 0.000 2 997 103 103 LYS HE2 H 2.976 0.003 2 998 103 103 LYS HE3 H 2.976 0.003 2 999 103 103 LYS C C 176.847 0.028 1 1000 103 103 LYS CA C 57.335 0.034 1 1001 103 103 LYS CB C 32.635 0.069 1 1002 103 103 LYS CD C 29.178 0.109 1 1003 103 103 LYS CE C 42.451 0.105 1 1004 103 103 LYS CG C 24.665 0.000 1 1005 103 103 LYS N N 121.435 0.014 1 1006 104 104 ALA H H 8.134 0.003 1 1007 104 104 ALA HA H 4.259 0.006 1 1008 104 104 ALA HB H 1.397 0.006 1 1009 104 104 ALA C C 177.917 0.011 1 1010 104 104 ALA CA C 53.307 0.029 1 1011 104 104 ALA CB C 19.214 0.057 1 1012 104 104 ALA N N 122.202 0.023 1 1013 105 105 ASN H H 8.127 0.002 1 1014 105 105 ASN HA H 4.765 0.000 1 1015 105 105 ASN HB2 H 2.817 0.000 2 1016 105 105 ASN HB3 H 2.817 0.000 2 1017 105 105 ASN C C 174.886 0.023 1 1018 105 105 ASN CA C 53.675 0.057 1 1019 105 105 ASN CB C 39.022 0.048 1 1020 105 105 ASN N N 115.572 0.031 1 1021 106 106 ASN H H 8.182 0.002 1 1022 106 106 ASN HA H 4.756 0.000 1 1023 106 106 ASN HB2 H 2.972 0.015 2 1024 106 106 ASN HB3 H 2.972 0.015 2 1025 106 106 ASN C C 172.809 0.024 1 1026 106 106 ASN CA C 53.403 0.047 1 1027 106 106 ASN CB C 39.496 0.103 1 1028 106 106 ASN N N 117.533 0.014 1 1029 107 107 VAL H H 7.350 0.002 1 1030 107 107 VAL HA H 4.870 0.006 1 1031 107 107 VAL HB H 1.938 0.005 1 1032 107 107 VAL HG1 H 0.956 0.009 2 1033 107 107 VAL HG2 H 0.926 0.001 2 1034 107 107 VAL C C 174.586 0.015 1 1035 107 107 VAL CA C 61.492 0.122 1 1036 107 107 VAL CB C 34.142 0.068 1 1037 107 107 VAL CG1 C 21.094 0.000 2 1038 107 107 VAL N N 118.118 0.013 1 1039 108 108 PHE H H 8.812 0.003 1 1040 108 108 PHE HA H 5.021 0.008 1 1041 108 108 PHE HB2 H 3.289 0.009 2 1042 108 108 PHE HB3 H 2.792 0.007 2 1043 108 108 PHE HD1 H 7.031 0.003 3 1044 108 108 PHE HD2 H 7.031 0.003 3 1045 108 108 PHE HE1 H 7.179 0.000 3 1046 108 108 PHE HE2 H 7.179 0.000 3 1047 108 108 PHE C C 173.909 0.018 1 1048 108 108 PHE CA C 55.143 0.137 1 1049 108 108 PHE CB C 41.452 0.047 1 1050 108 108 PHE CD1 C 132.083 0.002 3 1051 108 108 PHE N N 125.689 0.012 1 1052 109 109 SER H H 8.429 0.003 1 1053 109 109 SER HA H 5.175 0.006 1 1054 109 109 SER HB2 H 2.756 0.001 2 1055 109 109 SER HB3 H 2.416 0.002 2 1056 109 109 SER C C 173.578 0.005 1 1057 109 109 SER CA C 57.410 0.030 1 1058 109 109 SER CB C 66.328 0.036 1 1059 109 109 SER N N 112.832 0.031 1 1060 110 110 ARG H H 8.672 0.003 1 1061 110 110 ARG HA H 4.496 0.000 1 1062 110 110 ARG HB2 H 1.606 0.003 2 1063 110 110 ARG HB3 H 1.606 0.003 2 1064 110 110 ARG HD2 H 2.731 0.006 2 1065 110 110 ARG HD3 H 2.731 0.006 2 1066 110 110 ARG HG2 H 1.435 0.004 2 1067 110 110 ARG HG3 H 1.435 0.004 2 1068 110 110 ARG C C 173.419 0.019 1 1069 110 110 ARG CA C 55.294 0.026 1 1070 110 110 ARG CB C 34.120 0.105 1 1071 110 110 ARG CD C 43.845 0.103 1 1072 110 110 ARG CG C 26.380 0.091 1 1073 110 110 ARG N N 118.360 0.030 1 1074 111 111 ILE H H 8.567 0.003 1 1075 111 111 ILE HA H 4.471 0.005 1 1076 111 111 ILE HB H 1.802 0.010 1 1077 111 111 ILE HD1 H 0.653 0.004 1 1078 111 111 ILE HG12 H 1.161 0.011 2 1079 111 111 ILE HG13 H 1.161 0.011 2 1080 111 111 ILE HG2 H 0.642 0.003 1 1081 111 111 ILE C C 176.395 0.019 1 1082 111 111 ILE CA C 59.879 0.052 1 1083 111 111 ILE CB C 37.158 0.096 1 1084 111 111 ILE CD1 C 11.089 0.065 1 1085 111 111 ILE CG1 C 27.467 0.106 1 1086 111 111 ILE CG2 C 17.845 0.049 1 1087 111 111 ILE N N 123.678 0.018 1 1088 112 112 VAL H H 9.363 0.006 1 1089 112 112 VAL HA H 4.383 0.008 1 1090 112 112 VAL HB H 2.153 0.008 1 1091 112 112 VAL HG1 H 0.949 0.004 2 1092 112 112 VAL HG2 H 0.913 0.001 2 1093 112 112 VAL C C 174.357 0.018 1 1094 112 112 VAL CA C 61.456 0.094 1 1095 112 112 VAL CB C 34.173 0.059 1 1096 112 112 VAL CG1 C 21.258 0.008 2 1097 112 112 VAL CG2 C 21.672 0.000 2 1098 112 112 VAL N N 130.703 0.038 1 1099 113 113 LYS H H 8.954 0.003 1 1100 113 113 LYS HA H 4.501 0.063 1 1101 113 113 LYS HB2 H 1.724 0.007 2 1102 113 113 LYS HB3 H 1.724 0.007 2 1103 113 113 LYS HD2 H 1.602 0.000 2 1104 113 113 LYS HD3 H 1.602 0.000 2 1105 113 113 LYS HE2 H 2.892 0.000 2 1106 113 113 LYS HE3 H 2.892 0.000 2 1107 113 113 LYS C C 173.258 0.021 1 1108 113 113 LYS CA C 55.933 0.017 1 1109 113 113 LYS CB C 32.594 0.032 1 1110 113 113 LYS CD C 29.498 0.172 1 1111 113 113 LYS CE C 42.318 0.117 1 1112 113 113 LYS CG C 24.846 0.000 1 1113 113 113 LYS N N 130.174 0.066 1 1114 114 114 VAL H H 7.681 0.003 1 1115 114 114 VAL HA H 4.397 0.007 1 1116 114 114 VAL HB H 1.742 0.009 1 1117 114 114 VAL HG1 H 0.507 0.000 2 1118 114 114 VAL HG2 H 0.872 0.000 2 1119 114 114 VAL C C 176.638 0.002 1 1120 114 114 VAL CA C 60.926 0.094 1 1121 114 114 VAL CB C 32.903 0.007 1 1122 114 114 VAL N N 123.586 0.021 1 1123 115 115 LEU H H 8.866 0.003 1 1124 115 115 LEU HA H 4.320 0.006 1 1125 115 115 LEU HB2 H 1.310 0.001 2 1126 115 115 LEU HB3 H 1.138 0.000 2 1127 115 115 LEU HD1 H 0.511 0.000 1 1128 115 115 LEU HD2 H 0.645 0.005 1 1129 115 115 LEU HG H 0.516 0.005 1 1130 115 115 LEU C C 176.645 0.005 1 1131 115 115 LEU CA C 54.327 0.100 1 1132 115 115 LEU CB C 43.194 0.075 1 1133 115 115 LEU CD2 C 22.203 0.094 2 1134 115 115 LEU CG C 25.629 0.000 1 1135 115 115 LEU N N 128.263 0.022 1 1136 116 116 GLU H H 8.482 0.001 1 1137 116 116 GLU N N 120.220 0.010 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $PEG stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 5 ILE N 5 ILE H -20.98 $SPARKY ? ? . . DHN 6 THR N 6 THR H -11.368 $SPARKY ? ? . . DHN 8 SER N 8 SER H -21.195 $SPARKY ? ? . . DHN 10 GLU N 10 GLU H -14.404 $SPARKY ? ? . . DHN 11 THR N 11 THR H -10.277 $SPARKY ? ? . . DHN 16 GLU N 16 GLU H -16.7 $SPARKY ? ? . . DHN 17 GLU N 17 GLU H 7.441 $SPARKY ? ? . . DHN 20 VAL N 20 VAL H -23.563 $SPARKY ? ? . . DHN 21 SER N 21 SER H -8.863 $SPARKY ? ? . . DHN 25 THR N 25 THR H -17.858 $SPARKY ? ? . . DHN 30 ALA N 30 ALA H 5.527 $SPARKY ? ? . . DHN 31 GLU N 31 GLU H 17.484 $SPARKY ? ? . . DHN 32 ALA N 32 ALA H -0.963 $SPARKY ? ? . . DHN 34 ASN N 34 ASN H -15.148 $SPARKY ? ? . . DHN 35 VAL N 35 VAL H -13.506 $SPARKY ? ? . . DHN 38 ALA N 38 ALA H -3.422 $SPARKY ? ? . . DHN 43 ASN N 43 ASN H 2.437 $SPARKY ? ? . . DHN 52 GLY N 52 GLY H -5.303 $SPARKY ? ? . . DHN 53 ARG N 53 ARG H -14.913 $SPARKY ? ? . . DHN 54 ASP N 54 ASP H -5.919 $SPARKY ? ? . . DHN 56 ILE N 56 ILE H -6.791 $SPARKY ? ? . . DHN 58 ARG N 58 ARG H 28.902 $SPARKY ? ? . . DHN 61 VAL N 61 VAL H 2.987 $SPARKY ? ? . . DHN 62 GLY N 62 GLY H -17.988 $SPARKY ? ? . . DHN 63 GLY N 63 GLY H 1.381 $SPARKY ? ? . . DHN 64 THR N 64 THR H -13.53 $SPARKY ? ? . . DHN 65 GLY N 65 GLY H -16.913 $SPARKY ? ? . . DHN 66 LEU N 66 LEU H -12.659 $SPARKY ? ? . . DHN 68 ARG N 68 ARG H -7.676 $SPARKY ? ? . . DHN 69 VAL N 69 VAL H -22.018 $SPARKY ? ? . . DHN 70 GLN N 70 GLN H -16.661 $SPARKY ? ? . . DHN 71 TRP N 71 TRP H -16.204 $SPARKY ? ? . . DHN 73 ALA N 73 ALA H -15.892 $SPARKY ? ? . . DHN 85 GLY N 85 GLY H -9.425 $SPARKY ? ? . . DHN 91 VAL N 91 VAL H -11.593 $SPARKY ? ? . . DHN 93 ASP N 93 ASP H -4.01 $SPARKY ? ? . . DHN 100 GLU N 100 GLU H -0.841 $SPARKY ? ? . . DHN 101 SER N 101 SER H -1.084 $SPARKY ? ? . . DHN 102 ASP N 102 ASP H -3.033 $SPARKY ? ? . . DHN 103 LYS N 103 LYS H -1.034 $SPARKY ? ? . . DHN 104 ALA N 104 ALA H 5.969 $SPARKY ? ? . . DHN 105 ASN N 105 ASN H 4.87 $SPARKY ? ? . . DHN 107 VAL N 107 VAL H -8.894 $SPARKY ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $PEG stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 5 ILE N 5 ILE H 4.1679 $SPARKY ? ? . . DHN 6 THR N 6 THR H 5.2463 $SPARKY ? ? . . DHN 7 LEU N 7 LEU H 3.8384 $SPARKY ? ? . . DHN 8 SER N 8 SER H 6.5457 $SPARKY ? ? . . DHN 10 GLU N 10 GLU H 3.4538 $SPARKY ? ? . . DHN 14 GLU N 14 GLU H -1.0696 $SPARKY ? ? . . DHN 15 GLY N 15 GLY H -3.5873 $SPARKY ? ? . . DHN 16 GLU N 16 GLU H 4.0056 $SPARKY ? ? . . DHN 17 GLU N 17 GLU H -0.5179 $SPARKY ? ? . . DHN 18 ILE N 18 ILE H 3.7211 $SPARKY ? ? . . DHN 19 THR N 19 THR H 3.7669 $SPARKY ? ? . . DHN 20 VAL N 20 VAL H 6.2465 $SPARKY ? ? . . DHN 21 SER N 21 SER H 3.319 $SPARKY ? ? . . DHN 22 ALA N 22 ALA H 3.8053 $SPARKY ? ? . . DHN 23 ARG N 23 ARG H -0.5955 $SPARKY ? ? . . DHN 24 VAL N 24 VAL H 1.242 $SPARKY ? ? . . DHN 25 THR N 25 THR H -2.2111 $SPARKY ? ? . . DHN 26 ASN N 26 ASN H 1.8264 $SPARKY ? ? . . DHN 27 ARG N 27 ARG H 3.1379 $SPARKY ? ? . . DHN 31 GLU N 31 GLU H -4.7964 $SPARKY ? ? . . DHN 32 ALA N 32 ALA H 2.6468 $SPARKY ? ? . . DHN 37 VAL N 37 VAL H 1.4929 $SPARKY ? ? . . DHN 38 ALA N 38 ALA H 1.1082 $SPARKY ? ? . . DHN 39 VAL N 39 VAL H 3.612 $SPARKY ? ? . . DHN 40 TYR N 40 TYR H 4.2552 $SPARKY ? ? . . DHN 42 GLY N 42 GLY H 5.6248 $SPARKY ? ? . . DHN 49 VAL N 49 VAL H 3.597 $SPARKY ? ? . . DHN 51 ILE N 51 ILE H 2.4985 $SPARKY ? ? . . DHN 52 GLY N 52 GLY H 2.5646 $SPARKY ? ? . . DHN 53 ARG N 53 ARG H 3.505 $SPARKY ? ? . . DHN 54 ASP N 54 ASP H 1.9816 $SPARKY ? ? . . DHN 56 ILE N 56 ILE H 0.8594 $SPARKY ? ? . . DHN 57 SER N 57 SER H -0.5141 $SPARKY ? ? . . DHN 58 ARG N 58 ARG H -1.5372 $SPARKY ? ? . . DHN 59 ILE N 59 ILE H 0.9699 $SPARKY ? ? . . DHN 62 GLY N 62 GLY H 1.9722 $SPARKY ? ? . . DHN 64 THR N 64 THR H 0.9826 $SPARKY ? ? . . DHN 65 GLY N 65 GLY H -0.2215 $SPARKY ? ? . . DHN 66 LEU N 66 LEU H -0.5341 $SPARKY ? ? . . DHN 68 ARG N 68 ARG H 2.5743 $SPARKY ? ? . . DHN 69 VAL N 69 VAL H 4.4387 $SPARKY ? ? . . DHN 70 GLN N 70 GLN H 4.5446 $SPARKY ? ? . . DHN 71 TRP N 71 TRP H 4.3464 $SPARKY ? ? . . DHN 72 LYS N 72 LYS H 3.9173 $SPARKY ? ? . . DHN 73 ALA N 73 ALA H 1.5463 $SPARKY ? ? . . DHN 86 VAL N 86 VAL H 1.2743 $SPARKY ? ? . . DHN 90 ALA N 90 ALA H 3.8703 $SPARKY ? ? . . DHN 91 VAL N 91 VAL H 3.6022 $SPARKY ? ? . . DHN 92 VAL N 92 VAL H 3.4725 $SPARKY ? ? . . DHN 93 ASP N 93 ASP H 0.5902 $SPARKY ? ? . . DHN 100 GLU N 100 GLU H 0.8556 $SPARKY ? ? . . DHN 101 SER N 101 SER H 0.6379 $SPARKY ? ? . . DHN 102 ASP N 102 ASP H 1.0654 $SPARKY ? ? . . DHN 103 LYS N 103 LYS H -0.0497 $SPARKY ? ? . . DHN 107 VAL N 107 VAL H 4.2985 $SPARKY ? ? . . DHN 108 PHE N 108 PHE H 6.3025 $SPARKY ? ? . . DHN 109 SER N 109 SER H 6.3518 $SPARKY ? ? . . DHN 110 ARG N 110 ARG H 4.4198 $SPARKY ? ? . . DHN 112 VAL N 112 VAL H 4.8485 $SPARKY ? ? . . stop_ _Details 'Sample aligned in negatively charged compressed gel' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_ save_RDC_list_3 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $PEG stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 6 THR N 6 THR H -16.359 $SPARKY ? ? . . DHN 8 SER N 8 SER H -24.536 $SPARKY ? ? . . DHN 11 THR N 11 THR H -14.659 $SPARKY ? ? . . DHN 14 GLU N 14 GLU H 2.522 $SPARKY ? ? . . DHN 15 GLY N 15 GLY H 23.209 $SPARKY ? ? . . DHN 17 GLU N 17 GLU H -0.53 $SPARKY ? ? . . DHN 20 VAL N 20 VAL H -33.541 $SPARKY ? ? . . DHN 21 SER N 21 SER H -15.278 $SPARKY ? ? . . DHN 22 ALA N 22 ALA H -29.092 $SPARKY ? ? . . DHN 23 ARG N 23 ARG H -6.454 $SPARKY ? ? . . DHN 25 THR N 25 THR H -14.937 $SPARKY ? ? . . DHN 30 ALA N 30 ALA H 20.031 $SPARKY ? ? . . DHN 31 GLU N 31 GLU H 31.402 $SPARKY ? ? . . DHN 32 ALA N 32 ALA H -4.36 $SPARKY ? ? . . DHN 33 HIS N 33 HIS H -1.019 $SPARKY ? ? . . DHN 35 VAL N 35 VAL H -16.295 $SPARKY ? ? . . DHN 37 VAL N 37 VAL H -20.18 $SPARKY ? ? . . DHN 38 ALA N 38 ALA H -13.684 $SPARKY ? ? . . DHN 39 VAL N 39 VAL H -27.602 $SPARKY ? ? . . DHN 40 TYR N 40 TYR H -28.243 $SPARKY ? ? . . DHN 42 GLY N 42 GLY H -24.412 $SPARKY ? ? . . DHN 43 ASN N 43 ASN H 12.058 $SPARKY ? ? . . DHN 51 ILE N 51 ILE H -4.548 $SPARKY ? ? . . DHN 52 GLY N 52 GLY H -17.519 $SPARKY ? ? . . DHN 53 ARG N 53 ARG H -27.954 $SPARKY ? ? . . DHN 54 ASP N 54 ASP H -18.085 $SPARKY ? ? . . DHN 56 ILE N 56 ILE H -16.714 $SPARKY ? ? . . DHN 57 SER N 57 SER H 21.387 $SPARKY ? ? . . DHN 61 VAL N 61 VAL H 12.598 $SPARKY ? ? . . DHN 62 GLY N 62 GLY H -17.416 $SPARKY ? ? . . DHN 63 GLY N 63 GLY H -2.213 $SPARKY ? ? . . DHN 64 THR N 64 THR H -19.627 $SPARKY ? ? . . DHN 65 GLY N 65 GLY H -19.353 $SPARKY ? ? . . DHN 68 ARG N 68 ARG H -11.772 $SPARKY ? ? . . DHN 69 VAL N 69 VAL H -31.13 $SPARKY ? ? . . DHN 70 GLN N 70 GLN H -22.751 $SPARKY ? ? . . DHN 72 LYS N 72 LYS H -13.569 $SPARKY ? ? . . DHN 85 GLY N 85 GLY H -10.017 $SPARKY ? ? . . DHN 86 VAL N 86 VAL H -18.74 $SPARKY ? ? . . DHN 91 VAL N 91 VAL H -22.997 $SPARKY ? ? . . DHN 93 ASP N 93 ASP H -12.329 $SPARKY ? ? . . DHN 100 GLU N 100 GLU H -2.632 $SPARKY ? ? . . DHN 101 SER N 101 SER H -2.087 $SPARKY ? ? . . DHN 102 ASP N 102 ASP H -4.169 $SPARKY ? ? . . DHN 103 LYS N 103 LYS H -1.511 $SPARKY ? ? . . DHN 104 ALA N 104 ALA H 7.252 $SPARKY ? ? . . DHN 105 ASN N 105 ASN H 5.81 $SPARKY ? ? . . DHN 106 ASN N 106 ASN H -8.079 $SPARKY ? ? . . DHN 107 VAL N 107 VAL H -20.824 $SPARKY ? ? . . DHN 108 PHE N 108 PHE H -32.076 $SPARKY ? ? . . DHN 109 SER N 109 SER H -29.442 $SPARKY ? ? . . DHN 110 ARG N 110 ARG H -31.942 $SPARKY ? ? . . DHN 112 VAL N 112 VAL H -23.209 $SPARKY ? ? . . stop_ _Details 'Sample aligned in neutral stretched gel' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_