data_18161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, PFK fold, Northeast Structural Genomics Consortium Target OR134 ; _BMRB_accession_number 18161 _BMRB_flat_file_name bmr18161.str _Entry_type original _Submission_date 2011-12-23 _Accession_date 2011-12-23 _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 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 Lee Hsiau-Wei . . 6 Janjua Haleema . . 7 Kohan Eitan . . 8 Acton Thomas B. . 9 Everett John K. . 10 Baker David . . 11 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 626 "13C chemical shifts" 458 "15N chemical shifts" 108 "residual dipolar couplings" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18166 HR4403E 18145 OR135 stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Northeast Structural Genomics Consortium Target OR134' _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 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 Lee Hsiau-Wei . . 6 Janjua Haleema . . 7 Kohan Eitan . . 8 Acton Thomas B. . 9 Everett John K. . 10 Baker David . . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _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 OR134 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR134 $OR134 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_OR134 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR134 _Molecular_mass 12705.332 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MGKVLLVISTDTNIISSVQE RAKHNYPGRYIRTATSSQDI RDIIKSMKDNGKPLVVFVNG ASQNDVNEFQNEAKKEGVSY DVLKSTDPEELTQRVREFLK TAGSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LYS 4 VAL 5 LEU 6 LEU 7 VAL 8 ILE 9 SER 10 THR 11 ASP 12 THR 13 ASN 14 ILE 15 ILE 16 SER 17 SER 18 VAL 19 GLN 20 GLU 21 ARG 22 ALA 23 LYS 24 HIS 25 ASN 26 TYR 27 PRO 28 GLY 29 ARG 30 TYR 31 ILE 32 ARG 33 THR 34 ALA 35 THR 36 SER 37 SER 38 GLN 39 ASP 40 ILE 41 ARG 42 ASP 43 ILE 44 ILE 45 LYS 46 SER 47 MET 48 LYS 49 ASP 50 ASN 51 GLY 52 LYS 53 PRO 54 LEU 55 VAL 56 VAL 57 PHE 58 VAL 59 ASN 60 GLY 61 ALA 62 SER 63 GLN 64 ASN 65 ASP 66 VAL 67 ASN 68 GLU 69 PHE 70 GLN 71 ASN 72 GLU 73 ALA 74 LYS 75 LYS 76 GLU 77 GLY 78 VAL 79 SER 80 TYR 81 ASP 82 VAL 83 LEU 84 LYS 85 SER 86 THR 87 ASP 88 PRO 89 GLU 90 GLU 91 LEU 92 THR 93 GLN 94 ARG 95 VAL 96 ARG 97 GLU 98 PHE 99 LEU 100 LYS 101 THR 102 ALA 103 GLY 104 SER 105 LEU 106 GLU 107 HIS 108 HIS 109 HIS 110 HIS 111 HIS 112 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2012-02-11 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 2LND "Solution Nmr Structure Of De Novo Designed Protein, Pfk Fold, Northeast Structural Genomics Consortium Target Or134" 100.00 112 100.00 100.00 1.38e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OR134 . . . . "" "" 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 $OR134 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET29b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '1.3 mM [U-100% 13C; U-100% 15N] OR134, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR134 1.3 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '1.15 mM [U-5% 13C; U-100% 15N] OR134, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR134 1.15 mM '[U-5% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_NC5_RDC _Saveframe_category sample _Sample_type solution _Details '1.15 mM [U-5% 13C; U-100% 15N] OR134, 95% H2O/5% D2O, peg or phage' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR134 1.15 mM '[U-5% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Rutgers save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details UGA save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NC save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC5 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NC5_RDC save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' stop_ loop_ _Sample_label $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR134 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLY HA2 H 3.759 0.020 2 2 2 2 GLY HA3 H 3.615 0.020 2 3 2 2 GLY C C 170.007 0.400 1 4 2 2 GLY CA C 43.762 0.400 1 5 3 3 LYS H H 8.349 0.020 1 6 3 3 LYS HA H 4.759 0.020 1 7 3 3 LYS HB2 H 1.713 0.020 2 8 3 3 LYS HB3 H 1.886 0.020 2 9 3 3 LYS HG2 H 1.428 0.020 2 10 3 3 LYS HG3 H 1.402 0.020 2 11 3 3 LYS HD2 H 1.613 0.020 1 12 3 3 LYS HD3 H 1.614 0.020 1 13 3 3 LYS HE2 H 2.740 0.020 2 14 3 3 LYS HE3 H 2.822 0.020 2 15 3 3 LYS C C 174.575 0.400 1 16 3 3 LYS CA C 55.894 0.400 1 17 3 3 LYS CB C 34.690 0.400 1 18 3 3 LYS CG C 25.051 0.400 1 19 3 3 LYS CD C 29.296 0.400 1 20 3 3 LYS CE C 41.978 0.400 1 21 3 3 LYS N N 121.714 0.400 1 22 4 4 VAL H H 8.213 0.020 1 23 4 4 VAL HA H 5.313 0.020 1 24 4 4 VAL HB H 2.028 0.020 1 25 4 4 VAL HG1 H 0.773 0.020 2 26 4 4 VAL HG2 H 1.037 0.020 2 27 4 4 VAL C C 174.119 0.400 1 28 4 4 VAL CA C 60.007 0.400 1 29 4 4 VAL CB C 35.415 0.400 1 30 4 4 VAL CG1 C 21.402 0.400 1 31 4 4 VAL CG2 C 22.563 0.400 1 32 4 4 VAL N N 120.652 0.400 1 33 5 5 LEU H H 8.400 0.020 1 34 5 5 LEU HA H 4.475 0.020 1 35 5 5 LEU HB2 H 0.904 0.020 2 36 5 5 LEU HB3 H -0.698 0.020 2 37 5 5 LEU HG H 0.805 0.020 1 38 5 5 LEU HD1 H 0.446 0.020 2 39 5 5 LEU HD2 H 0.284 0.020 2 40 5 5 LEU C C 173.133 0.400 1 41 5 5 LEU CA C 52.661 0.400 1 42 5 5 LEU CB C 41.799 0.400 1 43 5 5 LEU CG C 26.535 0.400 1 44 5 5 LEU CD1 C 22.506 0.400 1 45 5 5 LEU CD2 C 26.104 0.400 1 46 5 5 LEU N N 129.714 0.400 1 47 6 6 LEU H H 8.854 0.020 1 48 6 6 LEU HA H 4.557 0.020 1 49 6 6 LEU HB2 H 1.623 0.020 2 50 6 6 LEU HB3 H 0.977 0.020 2 51 6 6 LEU HG H 1.129 0.020 1 52 6 6 LEU HD1 H 0.106 0.020 2 53 6 6 LEU HD2 H 0.332 0.020 2 54 6 6 LEU C C 173.758 0.400 1 55 6 6 LEU CA C 53.528 0.400 1 56 6 6 LEU CB C 43.517 0.400 1 57 6 6 LEU CG C 26.770 0.400 1 58 6 6 LEU CD1 C 23.686 0.400 1 59 6 6 LEU CD2 C 24.989 0.400 1 60 6 6 LEU N N 129.544 0.400 1 61 7 7 VAL H H 8.931 0.020 1 62 7 7 VAL HA H 4.495 0.020 1 63 7 7 VAL HB H 1.488 0.020 1 64 7 7 VAL HG1 H 0.732 0.020 2 65 7 7 VAL HG2 H 0.193 0.020 2 66 7 7 VAL C C 174.022 0.400 1 67 7 7 VAL CA C 61.676 0.400 1 68 7 7 VAL CB C 32.228 0.400 1 69 7 7 VAL CG1 C 22.736 0.400 1 70 7 7 VAL CG2 C 20.894 0.400 1 71 7 7 VAL N N 126.599 0.400 1 72 8 8 ILE H H 8.846 0.020 1 73 8 8 ILE HA H 4.558 0.020 1 74 8 8 ILE HB H 1.573 0.020 1 75 8 8 ILE HG12 H 1.378 0.020 2 76 8 8 ILE HG13 H 0.749 0.020 2 77 8 8 ILE HG2 H 0.811 0.020 1 78 8 8 ILE HD1 H 0.730 0.020 1 79 8 8 ILE C C 174.575 0.400 1 80 8 8 ILE CA C 59.755 0.400 1 81 8 8 ILE CB C 41.057 0.400 1 82 8 8 ILE CG1 C 27.221 0.400 1 83 8 8 ILE CG2 C 17.776 0.400 1 84 8 8 ILE CD1 C 14.360 0.400 1 85 8 8 ILE N N 126.316 0.400 1 86 9 9 SER H H 8.537 0.020 1 87 9 9 SER HA H 4.823 0.020 1 88 9 9 SER HB2 H 3.891 0.020 2 89 9 9 SER HB3 H 3.582 0.020 2 90 9 9 SER C C 175.176 0.400 1 91 9 9 SER CA C 56.959 0.400 1 92 9 9 SER CB C 65.618 0.400 1 93 9 9 SER N N 117.819 0.400 1 94 10 10 THR H H 7.930 0.020 1 95 10 10 THR HA H 4.326 0.020 1 96 10 10 THR HB H 4.438 0.020 1 97 10 10 THR HG2 H 1.202 0.020 1 98 10 10 THR C C 173.710 0.400 1 99 10 10 THR CA C 62.303 0.400 1 100 10 10 THR CB C 68.721 0.400 1 101 10 10 THR CG2 C 21.930 0.400 1 102 10 10 THR N N 114.455 0.400 1 103 11 11 ASP H H 7.713 0.020 1 104 11 11 ASP HA H 4.965 0.020 1 105 11 11 ASP HB2 H 2.871 0.020 2 106 11 11 ASP HB3 H 2.527 0.020 2 107 11 11 ASP CA C 52.772 0.400 1 108 11 11 ASP CB C 42.329 0.400 1 109 11 11 ASP N N 120.935 0.400 1 110 12 12 THR HA H 4.003 0.020 1 111 12 12 THR HB H 4.276 0.020 1 112 12 12 THR HG2 H 1.284 0.020 1 113 12 12 THR C C 176.141 0.400 1 114 12 12 THR CA C 64.742 0.400 1 115 12 12 THR CB C 68.620 0.400 1 116 12 12 THR CG2 C 21.859 0.400 1 117 13 13 ASN H H 8.618 0.020 1 118 13 13 ASN HA H 4.547 0.020 1 119 13 13 ASN HB2 H 2.997 0.020 2 120 13 13 ASN HB3 H 2.810 0.020 2 121 13 13 ASN HD21 H 7.973 0.020 2 122 13 13 ASN HD22 H 7.041 0.020 2 123 13 13 ASN C C 177.821 0.400 1 124 13 13 ASN CA C 56.017 0.400 1 125 13 13 ASN CB C 38.150 0.400 1 126 13 13 ASN N N 121.260 0.400 1 127 13 13 ASN ND2 N 115.077 0.400 1 128 14 14 ILE H H 7.728 0.020 1 129 14 14 ILE HA H 3.924 0.020 1 130 14 14 ILE HB H 2.094 0.020 1 131 14 14 ILE HG12 H 1.321 0.020 2 132 14 14 ILE HG13 H 1.543 0.020 2 133 14 14 ILE HG2 H 0.785 0.020 1 134 14 14 ILE HD1 H 0.859 0.020 1 135 14 14 ILE C C 177.533 0.400 1 136 14 14 ILE CA C 63.172 0.400 1 137 14 14 ILE CB C 37.182 0.400 1 138 14 14 ILE CG1 C 27.890 0.400 1 139 14 14 ILE CG2 C 17.360 0.400 1 140 14 14 ILE CD1 C 12.173 0.400 1 141 14 14 ILE N N 120.595 0.400 1 142 15 15 ILE H H 7.452 0.020 1 143 15 15 ILE HA H 3.612 0.020 1 144 15 15 ILE HB H 1.916 0.020 1 145 15 15 ILE HG12 H 1.328 0.020 2 146 15 15 ILE HG13 H 1.581 0.020 2 147 15 15 ILE HG2 H 0.855 0.020 1 148 15 15 ILE HD1 H 0.847 0.020 1 149 15 15 ILE C C 177.052 0.400 1 150 15 15 ILE CA C 63.429 0.400 1 151 15 15 ILE CB C 36.900 0.400 1 152 15 15 ILE CG1 C 28.208 0.400 1 153 15 15 ILE CG2 C 17.360 0.400 1 154 15 15 ILE CD1 C 12.230 0.400 1 155 15 15 ILE N N 118.896 0.400 1 156 16 16 SER H H 7.981 0.020 1 157 16 16 SER HA H 4.057 0.020 1 158 16 16 SER HB2 H 3.902 0.020 2 159 16 16 SER HB3 H 3.965 0.020 2 160 16 16 SER C C 176.427 0.400 1 161 16 16 SER CA C 61.598 0.400 1 162 16 16 SER CB C 62.681 0.400 1 163 16 16 SER N N 114.833 0.400 1 164 17 17 SER H H 7.732 0.020 1 165 17 17 SER HA H 4.250 0.020 1 166 17 17 SER HB2 H 3.965 0.020 1 167 17 17 SER HB3 H 3.966 0.020 1 168 17 17 SER C C 176.908 0.400 1 169 17 17 SER CA C 61.301 0.400 1 170 17 17 SER CB C 62.948 0.400 1 171 17 17 SER N N 116.552 0.400 1 172 18 18 VAL H H 8.115 0.020 1 173 18 18 VAL HA H 3.671 0.020 1 174 18 18 VAL HB H 2.093 0.020 1 175 18 18 VAL HG1 H 1.049 0.020 2 176 18 18 VAL HG2 H 1.140 0.020 2 177 18 18 VAL C C 178.014 0.400 1 178 18 18 VAL CA C 66.150 0.400 1 179 18 18 VAL CB C 31.615 0.400 1 180 18 18 VAL CG1 C 21.182 0.400 1 181 18 18 VAL CG2 C 22.956 0.400 1 182 18 18 VAL N N 121.898 0.400 1 183 19 19 GLN H H 8.293 0.020 1 184 19 19 GLN HA H 3.250 0.020 1 185 19 19 GLN HB2 H 1.296 0.020 2 186 19 19 GLN HB3 H 1.669 0.020 2 187 19 19 GLN HG2 H 1.774 0.020 1 188 19 19 GLN HG3 H 1.774 0.020 1 189 19 19 GLN HE21 H 6.737 0.020 2 190 19 19 GLN HE22 H 6.680 0.020 2 191 19 19 GLN C C 177.581 0.400 1 192 19 19 GLN CA C 59.410 0.400 1 193 19 19 GLN CB C 28.150 0.400 1 194 19 19 GLN CG C 34.105 0.400 1 195 19 19 GLN N N 120.652 0.400 1 196 19 19 GLN NE2 N 109.210 0.400 1 197 20 20 GLU H H 7.929 0.020 1 198 20 20 GLU HA H 3.927 0.020 1 199 20 20 GLU HB2 H 2.090 0.020 1 200 20 20 GLU HB3 H 2.089 0.020 1 201 20 20 GLU HG2 H 2.310 0.020 1 202 20 20 GLU HG3 H 2.310 0.020 1 203 20 20 GLU C C 178.783 0.400 1 204 20 20 GLU CA C 58.953 0.400 1 205 20 20 GLU CB C 29.061 0.400 1 206 20 20 GLU CG C 36.010 0.400 1 207 20 20 GLU N N 118.756 0.400 1 208 21 21 ARG H H 7.664 0.020 1 209 21 21 ARG HA H 4.080 0.020 1 210 21 21 ARG HB2 H 1.965 0.020 2 211 21 21 ARG HB3 H 1.949 0.020 2 212 21 21 ARG HG2 H 1.720 0.020 2 213 21 21 ARG HG3 H 1.839 0.020 2 214 21 21 ARG HD2 H 3.167 0.020 1 215 21 21 ARG HD3 H 3.168 0.020 1 216 21 21 ARG C C 178.615 0.400 1 217 21 21 ARG CA C 58.730 0.400 1 218 21 21 ARG CB C 29.846 0.400 1 219 21 21 ARG CG C 27.103 0.400 1 220 21 21 ARG CD C 43.646 0.400 1 221 21 21 ARG N N 118.499 0.400 1 222 22 22 ALA H H 8.276 0.020 1 223 22 22 ALA HA H 4.389 0.020 1 224 22 22 ALA HB H 1.627 0.020 1 225 22 22 ALA C C 178.903 0.400 1 226 22 22 ALA CA C 55.271 0.400 1 227 22 22 ALA CB C 17.817 0.400 1 228 22 22 ALA N N 122.068 0.400 1 229 23 23 LYS H H 8.156 0.020 1 230 23 23 LYS HA H 4.172 0.020 1 231 23 23 LYS HB2 H 1.840 0.020 2 232 23 23 LYS HB3 H 1.894 0.020 2 233 23 23 LYS HG2 H 1.592 0.020 2 234 23 23 LYS HG3 H 1.416 0.020 2 235 23 23 LYS HD2 H 1.653 0.020 1 236 23 23 LYS HD3 H 1.653 0.020 1 237 23 23 LYS HE2 H 2.933 0.020 2 238 23 23 LYS HE3 H 2.861 0.020 2 239 23 23 LYS C C 177.773 0.400 1 240 23 23 LYS CA C 58.686 0.400 1 241 23 23 LYS CB C 32.287 0.400 1 242 23 23 LYS CG C 25.752 0.400 1 243 23 23 LYS CD C 29.518 0.400 1 244 23 23 LYS CE C 41.780 0.400 1 245 23 23 LYS N N 116.347 0.400 1 246 24 24 HIS H H 7.588 0.020 1 247 24 24 HIS HA H 4.420 0.020 1 248 24 24 HIS HB2 H 3.196 0.020 2 249 24 24 HIS HB3 H 3.122 0.020 2 250 24 24 HIS HD2 H 7.005 0.020 1 251 24 24 HIS CA C 57.931 0.400 1 252 24 24 HIS CB C 30.724 0.400 1 253 24 24 HIS CD2 C 120.175 0.400 1 254 24 24 HIS N N 116.403 0.400 1 255 25 25 ASN HA H 4.568 0.020 1 256 25 25 ASN HB2 H 2.244 0.020 2 257 25 25 ASN HB3 H 2.422 0.020 2 258 25 25 ASN HD21 H 7.465 0.020 2 259 25 25 ASN HD22 H 7.013 0.020 2 260 25 25 ASN C C 173.902 0.400 1 261 25 25 ASN CA C 54.153 0.400 1 262 25 25 ASN CB C 41.028 0.400 1 263 25 25 ASN ND2 N 112.830 0.400 1 264 26 26 TYR H H 8.039 0.020 1 265 26 26 TYR HA H 4.996 0.020 1 266 26 26 TYR HB2 H 2.738 0.020 2 267 26 26 TYR HB3 H 2.951 0.020 2 268 26 26 TYR HD1 H 7.184 0.020 1 269 26 26 TYR HD2 H 7.184 0.020 1 270 26 26 TYR HE1 H 6.761 0.020 1 271 26 26 TYR HE2 H 6.761 0.020 1 272 26 26 TYR CA C 55.793 0.400 1 273 26 26 TYR CB C 39.387 0.400 1 274 26 26 TYR CD1 C 133.554 0.400 1 275 26 26 TYR CD2 C 133.996 0.400 1 276 26 26 TYR CE1 C 117.617 0.400 1 277 26 26 TYR CE2 C 117.910 0.400 1 278 26 26 TYR N N 118.565 0.400 1 279 27 27 PRO HA H 4.442 0.020 1 280 27 27 PRO HB2 H 1.900 0.020 2 281 27 27 PRO HB3 H 2.258 0.020 2 282 27 27 PRO HG2 H 2.122 0.020 2 283 27 27 PRO HG3 H 1.999 0.020 2 284 27 27 PRO HD2 H 3.870 0.020 2 285 27 27 PRO HD3 H 3.658 0.020 2 286 27 27 PRO C C 177.193 0.400 1 287 27 27 PRO CA C 62.903 0.400 1 288 27 27 PRO CB C 32.278 0.400 1 289 27 27 PRO CG C 27.955 0.400 1 290 27 27 PRO CD C 50.799 0.400 1 291 28 28 GLY H H 8.567 0.020 1 292 28 28 GLY HA2 H 3.825 0.020 2 293 28 28 GLY HA3 H 4.078 0.020 2 294 28 28 GLY CA C 46.992 0.400 1 295 28 28 GLY N N 110.089 0.400 1 296 29 29 ARG HA H 4.227 0.020 1 297 29 29 ARG HB2 H 1.642 0.020 1 298 29 29 ARG HB3 H 1.643 0.020 1 299 29 29 ARG HG2 H 1.230 0.020 1 300 29 29 ARG HG3 H 1.231 0.020 1 301 29 29 ARG HD2 H 2.964 0.020 2 302 29 29 ARG HD3 H 2.966 0.020 2 303 29 29 ARG CA C 56.887 0.400 1 304 29 29 ARG CB C 28.870 0.400 1 305 29 29 ARG CG C 25.897 0.400 1 306 29 29 ARG CD C 43.100 0.400 1 307 30 30 TYR HA H 4.716 0.020 1 308 30 30 TYR HB2 H 3.476 0.020 2 309 30 30 TYR HB3 H 2.762 0.020 2 310 30 30 TYR HD1 H 7.275 0.020 1 311 30 30 TYR HD2 H 7.275 0.020 1 312 30 30 TYR HE1 H 6.831 0.020 1 313 30 30 TYR HE2 H 6.831 0.020 1 314 30 30 TYR C C 173.493 0.400 1 315 30 30 TYR CA C 63.528 0.400 1 316 30 30 TYR CB C 39.452 0.400 1 317 30 30 TYR CD1 C 133.234 0.400 1 318 30 30 TYR CD2 C 132.656 0.400 1 319 30 30 TYR CE1 C 117.910 0.400 1 320 30 30 TYR CE2 C 117.671 0.400 1 321 31 31 ILE H H 7.719 0.020 1 322 31 31 ILE HA H 5.093 0.020 1 323 31 31 ILE HB H 1.941 0.020 1 324 31 31 ILE HG12 H 1.525 0.020 2 325 31 31 ILE HG13 H 1.263 0.020 2 326 31 31 ILE HG2 H 1.034 0.020 1 327 31 31 ILE HD1 H 0.860 0.020 1 328 31 31 ILE C C 175.128 0.400 1 329 31 31 ILE CA C 59.646 0.400 1 330 31 31 ILE CB C 40.302 0.400 1 331 31 31 ILE CG1 C 27.451 0.400 1 332 31 31 ILE CG2 C 18.457 0.400 1 333 31 31 ILE CD1 C 13.410 0.400 1 334 31 31 ILE N N 118.868 0.400 1 335 32 32 ARG H H 9.246 0.020 1 336 32 32 ARG HA H 4.916 0.020 1 337 32 32 ARG HB2 H 1.917 0.020 2 338 32 32 ARG HB3 H 1.665 0.020 2 339 32 32 ARG HG2 H 1.625 0.020 1 340 32 32 ARG HG3 H 1.625 0.020 1 341 32 32 ARG HD2 H 3.276 0.020 1 342 32 32 ARG HD3 H 3.276 0.020 1 343 32 32 ARG C C 174.431 0.400 1 344 32 32 ARG CA C 53.599 0.400 1 345 32 32 ARG CB C 34.801 0.400 1 346 32 32 ARG CG C 27.310 0.400 1 347 32 32 ARG CD C 42.706 0.400 1 348 32 32 ARG N N 125.353 0.400 1 349 33 33 THR H H 8.568 0.020 1 350 33 33 THR HA H 5.167 0.020 1 351 33 33 THR HB H 3.998 0.020 1 352 33 33 THR HG2 H 1.209 0.020 1 353 33 33 THR C C 173.325 0.400 1 354 33 33 THR CA C 61.031 0.400 1 355 33 33 THR CB C 70.351 0.400 1 356 33 33 THR CG2 C 22.045 0.400 1 357 33 33 THR N N 116.017 0.400 1 358 34 34 ALA H H 8.729 0.020 1 359 34 34 ALA HA H 4.844 0.020 1 360 34 34 ALA HB H 1.078 0.020 1 361 34 34 ALA C C 175.898 0.400 1 362 34 34 ALA CA C 50.522 0.400 1 363 34 34 ALA CB C 19.981 0.400 1 364 34 34 ALA N N 126.429 0.400 1 365 35 35 THR H H 10.129 0.020 1 366 35 35 THR HA H 4.578 0.020 1 367 35 35 THR HB H 4.388 0.020 1 368 35 35 THR HG2 H 1.247 0.020 1 369 35 35 THR C C 173.373 0.400 1 370 35 35 THR CA C 61.683 0.400 1 371 35 35 THR CB C 70.732 0.400 1 372 35 35 THR CG2 C 21.427 0.400 1 373 35 35 THR N N 116.630 0.400 1 374 36 36 SER H H 7.632 0.020 1 375 36 36 SER HA H 4.836 0.020 1 376 36 36 SER HB2 H 3.978 0.020 2 377 36 36 SER HB3 H 4.232 0.020 2 378 36 36 SER C C 174.458 0.400 1 379 36 36 SER CA C 56.524 0.400 1 380 36 36 SER CB C 66.884 0.400 1 381 36 36 SER N N 113.402 0.400 1 382 37 37 SER H H 8.898 0.020 1 383 37 37 SER HA H 4.069 0.020 1 384 37 37 SER HB2 H 3.899 0.020 2 385 37 37 SER HB3 H 3.963 0.020 2 386 37 37 SER C C 176.403 0.400 1 387 37 37 SER CA C 61.535 0.400 1 388 37 37 SER CB C 62.527 0.400 1 389 37 37 SER N N 116.371 0.400 1 390 38 38 GLN H H 8.360 0.020 1 391 38 38 GLN HA H 3.878 0.020 1 392 38 38 GLN HB2 H 2.138 0.020 2 393 38 38 GLN HB3 H 1.937 0.020 2 394 38 38 GLN HG2 H 2.395 0.020 2 395 38 38 GLN HG3 H 2.436 0.020 2 396 38 38 GLN HE21 H 6.949 0.020 2 397 38 38 GLN HE22 H 7.820 0.020 2 398 38 38 GLN C C 177.533 0.400 1 399 38 38 GLN CA C 58.904 0.400 1 400 38 38 GLN CB C 27.762 0.400 1 401 38 38 GLN CG C 33.720 0.400 1 402 38 38 GLN N N 121.235 0.400 1 403 38 38 GLN NE2 N 115.177 0.400 1 404 39 39 ASP H H 7.819 0.020 1 405 39 39 ASP HA H 4.388 0.020 1 406 39 39 ASP HB2 H 2.955 0.020 2 407 39 39 ASP HB3 H 2.825 0.020 2 408 39 39 ASP C C 178.158 0.400 1 409 39 39 ASP CA C 57.465 0.400 1 410 39 39 ASP CB C 41.077 0.400 1 411 39 39 ASP N N 118.782 0.400 1 412 40 40 ILE H H 7.463 0.020 1 413 40 40 ILE HA H 3.554 0.020 1 414 40 40 ILE HB H 2.204 0.020 1 415 40 40 ILE HG12 H 1.230 0.020 2 416 40 40 ILE HG13 H 1.605 0.020 2 417 40 40 ILE HG2 H 0.833 0.020 1 418 40 40 ILE HD1 H 0.628 0.020 1 419 40 40 ILE C C 176.908 0.400 1 420 40 40 ILE CA C 64.315 0.400 1 421 40 40 ILE CB C 36.541 0.400 1 422 40 40 ILE CG1 C 28.723 0.400 1 423 40 40 ILE CG2 C 17.499 0.400 1 424 40 40 ILE CD1 C 11.418 0.400 1 425 40 40 ILE N N 117.989 0.400 1 426 41 41 ARG H H 7.906 0.020 1 427 41 41 ARG HA H 3.852 0.020 1 428 41 41 ARG HB2 H 1.909 0.020 1 429 41 41 ARG HB3 H 1.909 0.020 1 430 41 41 ARG HG2 H 1.576 0.020 2 431 41 41 ARG HG3 H 1.799 0.020 2 432 41 41 ARG HD2 H 3.084 0.020 2 433 41 41 ARG HD3 H 3.221 0.020 2 434 41 41 ARG C C 178.951 0.400 1 435 41 41 ARG CA C 60.212 0.400 1 436 41 41 ARG CB C 29.311 0.400 1 437 41 41 ARG CG C 28.088 0.400 1 438 41 41 ARG CD C 43.342 0.400 1 439 41 41 ARG N N 119.009 0.400 1 440 42 42 ASP H H 8.344 0.020 1 441 42 42 ASP HA H 4.394 0.020 1 442 42 42 ASP HB2 H 2.898 0.020 2 443 42 42 ASP HB3 H 2.733 0.020 2 444 42 42 ASP C C 179.216 0.400 1 445 42 42 ASP CA C 57.542 0.400 1 446 42 42 ASP CB C 40.597 0.400 1 447 42 42 ASP N N 120.482 0.400 1 448 43 43 ILE H H 8.519 0.020 1 449 43 43 ILE HA H 3.524 0.020 1 450 43 43 ILE HB H 1.982 0.020 1 451 43 43 ILE HG12 H 1.987 0.020 2 452 43 43 ILE HG13 H 0.757 0.020 2 453 43 43 ILE HG2 H 0.795 0.020 1 454 43 43 ILE HD1 H 0.705 0.020 1 455 43 43 ILE C C 176.282 0.400 1 456 43 43 ILE CA C 65.488 0.400 1 457 43 43 ILE CB C 38.049 0.400 1 458 43 43 ILE CG1 C 30.018 0.400 1 459 43 43 ILE CG2 C 17.726 0.400 1 460 43 43 ILE CD1 C 14.706 0.400 1 461 43 43 ILE N N 122.521 0.400 1 462 44 44 ILE H H 8.185 0.020 1 463 44 44 ILE HA H 3.554 0.020 1 464 44 44 ILE HB H 1.998 0.020 1 465 44 44 ILE HG12 H 1.470 0.020 2 466 44 44 ILE HG13 H 1.108 0.020 2 467 44 44 ILE HG2 H 0.789 0.020 1 468 44 44 ILE HD1 H 0.383 0.020 1 469 44 44 ILE C C 177.941 0.400 1 470 44 44 ILE CA C 64.518 0.400 1 471 44 44 ILE CB C 36.409 0.400 1 472 44 44 ILE CG1 C 28.781 0.400 1 473 44 44 ILE CG2 C 17.550 0.400 1 474 44 44 ILE CD1 C 11.655 0.400 1 475 44 44 ILE N N 120.597 0.400 1 476 45 45 LYS H H 7.923 0.020 1 477 45 45 LYS HA H 3.960 0.020 1 478 45 45 LYS HB2 H 1.935 0.020 2 479 45 45 LYS HB3 H 1.937 0.020 2 480 45 45 LYS HG2 H 1.451 0.020 2 481 45 45 LYS HG3 H 1.543 0.020 2 482 45 45 LYS HD2 H 1.696 0.020 2 483 45 45 LYS HD3 H 1.700 0.020 2 484 45 45 LYS HE2 H 2.981 0.020 1 485 45 45 LYS HE3 H 2.981 0.020 1 486 45 45 LYS C C 178.855 0.400 1 487 45 45 LYS CA C 59.597 0.400 1 488 45 45 LYS CB C 32.085 0.400 1 489 45 45 LYS CG C 24.910 0.400 1 490 45 45 LYS CD C 29.405 0.400 1 491 45 45 LYS CE C 42.190 0.400 1 492 45 45 LYS N N 118.708 0.400 1 493 46 46 SER H H 7.921 0.020 1 494 46 46 SER HA H 4.377 0.020 1 495 46 46 SER HB2 H 4.024 0.020 1 496 46 46 SER HB3 H 4.024 0.020 1 497 46 46 SER C C 175.729 0.400 1 498 46 46 SER CA C 60.566 0.400 1 499 46 46 SER CB C 63.479 0.400 1 500 46 46 SER N N 113.741 0.400 1 501 47 47 MET H H 7.855 0.020 1 502 47 47 MET HA H 4.607 0.020 1 503 47 47 MET HB2 H 2.186 0.020 2 504 47 47 MET HB3 H 2.198 0.020 2 505 47 47 MET HG2 H 2.475 0.020 2 506 47 47 MET HG3 H 2.641 0.020 2 507 47 47 MET HE H 1.904 0.020 1 508 47 47 MET C C 177.557 0.400 1 509 47 47 MET CA C 55.646 0.400 1 510 47 47 MET CB C 32.363 0.400 1 511 47 47 MET CG C 31.707 0.400 1 512 47 47 MET CE C 17.512 0.400 1 513 47 47 MET N N 119.745 0.400 1 514 48 48 LYS H H 7.682 0.020 1 515 48 48 LYS HA H 4.077 0.020 1 516 48 48 LYS HB2 H 1.841 0.020 2 517 48 48 LYS HB3 H 1.888 0.020 2 518 48 48 LYS HG2 H 1.617 0.020 2 519 48 48 LYS HG3 H 1.441 0.020 2 520 48 48 LYS HD2 H 1.704 0.020 1 521 48 48 LYS HD3 H 1.704 0.020 1 522 48 48 LYS HE2 H 3.031 0.020 1 523 48 48 LYS HE3 H 3.031 0.020 1 524 48 48 LYS C C 176.860 0.400 1 525 48 48 LYS CA C 58.000 0.400 1 526 48 48 LYS CB C 32.278 0.400 1 527 48 48 LYS CG C 24.280 0.400 1 528 48 48 LYS CD C 29.189 0.400 1 529 48 48 LYS CE C 41.780 0.400 1 530 48 48 LYS N N 120.595 0.400 1 531 49 49 ASP H H 8.314 0.020 1 532 49 49 ASP HA H 4.593 0.020 1 533 49 49 ASP HB2 H 2.804 0.020 2 534 49 49 ASP HB3 H 2.685 0.020 2 535 49 49 ASP C C 175.417 0.400 1 536 49 49 ASP CA C 55.131 0.400 1 537 49 49 ASP CB C 40.784 0.400 1 538 49 49 ASP N N 118.386 0.400 1 539 50 50 ASN H H 7.794 0.020 1 540 50 50 ASN HA H 4.724 0.020 1 541 50 50 ASN HB2 H 2.951 0.020 2 542 50 50 ASN HB3 H 2.896 0.020 2 543 50 50 ASN HD21 H 7.534 0.020 2 544 50 50 ASN HD22 H 7.073 0.020 2 545 50 50 ASN CA C 53.047 0.400 1 546 50 50 ASN CB C 39.933 0.400 1 547 50 50 ASN N N 115.136 0.400 1 548 50 50 ASN ND2 N 114.245 0.400 1 549 51 51 GLY HA2 H 3.846 0.020 2 550 51 51 GLY HA3 H 4.209 0.020 2 551 51 51 GLY C C 174.359 0.400 1 552 51 51 GLY CA C 45.950 0.400 1 553 52 52 LYS H H 8.035 0.020 1 554 52 52 LYS HA H 4.561 0.020 1 555 52 52 LYS HB2 H 1.830 0.020 2 556 52 52 LYS HB3 H 1.780 0.020 2 557 52 52 LYS HG2 H 1.513 0.020 1 558 52 52 LYS HG3 H 1.512 0.020 1 559 52 52 LYS HD2 H 1.723 0.020 1 560 52 52 LYS HD3 H 1.723 0.020 1 561 52 52 LYS HE2 H 2.991 0.020 2 562 52 52 LYS HE3 H 2.993 0.020 2 563 52 52 LYS CA C 54.153 0.400 1 564 52 52 LYS CB C 32.278 0.400 1 565 52 52 LYS CG C 24.910 0.400 1 566 52 52 LYS CD C 28.780 0.400 1 567 52 52 LYS CE C 42.363 0.400 1 568 52 52 LYS N N 122.683 0.400 1 569 53 53 PRO HA H 5.083 0.020 1 570 53 53 PRO HB2 H 1.663 0.020 2 571 53 53 PRO HB3 H 1.996 0.020 2 572 53 53 PRO HG2 H 1.755 0.020 2 573 53 53 PRO HG3 H 1.791 0.020 2 574 53 53 PRO HD2 H 3.794 0.020 2 575 53 53 PRO HD3 H 3.596 0.020 2 576 53 53 PRO C C 175.345 0.400 1 577 53 53 PRO CA C 62.405 0.400 1 578 53 53 PRO CB C 33.069 0.400 1 579 53 53 PRO CG C 27.140 0.400 1 580 53 53 PRO CD C 50.101 0.400 1 581 54 54 LEU H H 8.138 0.020 1 582 54 54 LEU HA H 4.970 0.020 1 583 54 54 LEU HB2 H 1.563 0.020 1 584 54 54 LEU HB3 H 1.564 0.020 1 585 54 54 LEU HG H 1.490 0.020 1 586 54 54 LEU HD1 H 0.816 0.020 2 587 54 54 LEU HD2 H 0.788 0.020 2 588 54 54 LEU C C 174.383 0.400 1 589 54 54 LEU CA C 54.011 0.400 1 590 54 54 LEU CB C 47.981 0.400 1 591 54 54 LEU CG C 26.770 0.400 1 592 54 54 LEU CD1 C 24.425 0.400 1 593 54 54 LEU CD2 C 26.524 0.400 1 594 54 54 LEU N N 118.103 0.400 1 595 55 55 VAL H H 8.877 0.020 1 596 55 55 VAL HA H 4.407 0.020 1 597 55 55 VAL HB H 2.077 0.020 1 598 55 55 VAL HG1 H 0.385 0.020 2 599 55 55 VAL HG2 H 0.917 0.020 2 600 55 55 VAL C C 173.469 0.400 1 601 55 55 VAL CA C 61.163 0.400 1 602 55 55 VAL CB C 32.868 0.400 1 603 55 55 VAL CG1 C 22.276 0.400 1 604 55 55 VAL CG2 C 22.409 0.400 1 605 55 55 VAL N N 124.786 0.400 1 606 56 56 VAL H H 8.912 0.020 1 607 56 56 VAL HA H 4.705 0.020 1 608 56 56 VAL HB H 1.597 0.020 1 609 56 56 VAL HG1 H 0.444 0.020 2 610 56 56 VAL HG2 H 0.660 0.020 2 611 56 56 VAL C C 174.143 0.400 1 612 56 56 VAL CA C 59.298 0.400 1 613 56 56 VAL CB C 33.676 0.400 1 614 56 56 VAL CG1 C 21.758 0.400 1 615 56 56 VAL CG2 C 22.448 0.400 1 616 56 56 VAL N N 126.202 0.400 1 617 57 57 PHE H H 8.909 0.020 1 618 57 57 PHE HA H 4.838 0.020 1 619 57 57 PHE HB2 H 2.776 0.020 2 620 57 57 PHE HB3 H 3.003 0.020 2 621 57 57 PHE HD1 H 7.176 0.020 1 622 57 57 PHE HD2 H 7.176 0.020 1 623 57 57 PHE HE1 H 7.061 0.020 1 624 57 57 PHE HE2 H 7.061 0.020 1 625 57 57 PHE HZ H 6.910 0.020 1 626 57 57 PHE C C 175.225 0.400 1 627 57 57 PHE CA C 57.230 0.400 1 628 57 57 PHE CB C 39.979 0.400 1 629 57 57 PHE CD1 C 132.428 0.400 1 630 57 57 PHE CD2 C 132.109 0.400 1 631 57 57 PHE CE1 C 130.600 0.400 1 632 57 57 PHE CE2 C 130.136 0.400 1 633 57 57 PHE CZ C 127.900 0.400 1 634 57 57 PHE N N 125.409 0.400 1 635 58 58 VAL H H 8.847 0.020 1 636 58 58 VAL HA H 4.234 0.020 1 637 58 58 VAL HB H 2.118 0.020 1 638 58 58 VAL HG1 H 0.826 0.020 2 639 58 58 VAL HG2 H 0.667 0.020 2 640 58 58 VAL C C 174.046 0.400 1 641 58 58 VAL CA C 62.284 0.400 1 642 58 58 VAL CB C 32.350 0.400 1 643 58 58 VAL CG1 C 22.045 0.400 1 644 58 58 VAL CG2 C 22.160 0.400 1 645 58 58 VAL N N 124.333 0.400 1 646 59 59 ASN H H 8.551 0.020 1 647 59 59 ASN HA H 4.916 0.020 1 648 59 59 ASN HB2 H 2.866 0.020 2 649 59 59 ASN HB3 H 2.489 0.020 2 650 59 59 ASN HD21 H 6.749 0.020 2 651 59 59 ASN HD22 H 7.493 0.020 2 652 59 59 ASN C C 174.816 0.400 1 653 59 59 ASN CA C 52.167 0.400 1 654 59 59 ASN CB C 38.342 0.400 1 655 59 59 ASN N N 125.862 0.400 1 656 59 59 ASN ND2 N 109.425 0.400 1 657 60 60 GLY H H 8.624 0.020 1 658 60 60 GLY HA2 H 3.671 0.020 2 659 60 60 GLY HA3 H 4.208 0.020 2 660 60 60 GLY C C 174.070 0.400 1 661 60 60 GLY CA C 45.539 0.400 1 662 60 60 GLY N N 111.646 0.400 1 663 61 61 ALA H H 7.241 0.020 1 664 61 61 ALA HA H 4.281 0.020 1 665 61 61 ALA HB H 1.229 0.020 1 666 61 61 ALA C C 176.772 0.400 1 667 61 61 ALA CA C 52.307 0.400 1 668 61 61 ALA CB C 18.467 0.400 1 669 61 61 ALA N N 121.558 0.400 1 670 62 62 SER H H 8.926 0.020 1 671 62 62 SER HA H 4.559 0.020 1 672 62 62 SER HB2 H 4.042 0.020 2 673 62 62 SER HB3 H 4.221 0.020 2 674 62 62 SER CA C 56.879 0.400 1 675 62 62 SER CB C 65.213 0.400 1 676 62 62 SER N N 117.883 0.400 1 677 63 63 GLN HA H 3.939 0.020 1 678 63 63 GLN HB2 H 2.037 0.020 2 679 63 63 GLN HB3 H 2.125 0.020 2 680 63 63 GLN HG2 H 2.406 0.020 2 681 63 63 GLN HG3 H 2.404 0.020 2 682 63 63 GLN HE21 H 7.517 0.020 2 683 63 63 GLN HE22 H 6.828 0.020 2 684 63 63 GLN CA C 58.673 0.400 1 685 63 63 GLN CB C 28.029 0.400 1 686 63 63 GLN CG C 33.720 0.400 1 687 63 63 GLN NE2 N 113.117 0.400 1 688 64 64 ASN HA H 4.485 0.020 1 689 64 64 ASN HB2 H 2.791 0.020 2 690 64 64 ASN HB3 H 2.689 0.020 2 691 64 64 ASN HD21 H 7.747 0.020 2 692 64 64 ASN HD22 H 7.038 0.020 2 693 64 64 ASN C C 177.028 0.400 1 694 64 64 ASN CA C 56.169 0.400 1 695 64 64 ASN CB C 38.226 0.400 1 696 64 64 ASN ND2 N 113.783 0.400 1 697 65 65 ASP H H 7.817 0.020 1 698 65 65 ASP HA H 4.360 0.020 1 699 65 65 ASP HB2 H 2.957 0.020 2 700 65 65 ASP HB3 H 2.426 0.020 2 701 65 65 ASP C C 177.773 0.400 1 702 65 65 ASP CA C 57.536 0.400 1 703 65 65 ASP CB C 40.276 0.400 1 704 65 65 ASP N N 121.501 0.400 1 705 66 66 VAL H H 7.815 0.020 1 706 66 66 VAL HA H 3.356 0.020 1 707 66 66 VAL HB H 2.113 0.020 1 708 66 66 VAL HG1 H 0.840 0.020 2 709 66 66 VAL HG2 H 0.872 0.020 2 710 66 66 VAL C C 177.749 0.400 1 711 66 66 VAL CA C 66.871 0.400 1 712 66 66 VAL CB C 31.330 0.400 1 713 66 66 VAL CG1 C 21.575 0.400 1 714 66 66 VAL CG2 C 22.956 0.400 1 715 66 66 VAL N N 120.142 0.400 1 716 67 67 ASN H H 8.359 0.020 1 717 67 67 ASN HA H 4.419 0.020 1 718 67 67 ASN HB2 H 2.945 0.020 2 719 67 67 ASN HB3 H 2.831 0.020 2 720 67 67 ASN HD21 H 7.725 0.020 2 721 67 67 ASN HD22 H 6.992 0.020 2 722 67 67 ASN C C 177.413 0.400 1 723 67 67 ASN CA C 56.299 0.400 1 724 67 67 ASN CB C 37.746 0.400 1 725 67 67 ASN N N 119.575 0.400 1 726 67 67 ASN ND2 N 111.834 0.400 1 727 68 68 GLU H H 8.348 0.020 1 728 68 68 GLU HA H 4.134 0.020 1 729 68 68 GLU HB2 H 2.132 0.020 2 730 68 68 GLU HB3 H 2.193 0.020 2 731 68 68 GLU HG2 H 2.365 0.020 2 732 68 68 GLU HG3 H 2.211 0.020 2 733 68 68 GLU C C 178.519 0.400 1 734 68 68 GLU CA C 59.631 0.400 1 735 68 68 GLU CB C 28.972 0.400 1 736 68 68 GLU CG C 36.010 0.400 1 737 68 68 GLU N N 121.218 0.400 1 738 69 69 PHE H H 8.206 0.020 1 739 69 69 PHE HA H 3.764 0.020 1 740 69 69 PHE HB2 H 3.247 0.020 2 741 69 69 PHE HB3 H 2.970 0.020 2 742 69 69 PHE HD1 H 6.729 0.020 1 743 69 69 PHE HD2 H 6.729 0.020 1 744 69 69 PHE HE1 H 6.636 0.020 1 745 69 69 PHE HE2 H 6.636 0.020 1 746 69 69 PHE HZ H 6.767 0.020 1 747 69 69 PHE C C 175.946 0.400 1 748 69 69 PHE CA C 61.755 0.400 1 749 69 69 PHE CB C 38.206 0.400 1 750 69 69 PHE CD1 C 131.233 0.400 1 751 69 69 PHE CD2 C 131.709 0.400 1 752 69 69 PHE CE1 C 130.157 0.400 1 753 69 69 PHE CE2 C 130.600 0.400 1 754 69 69 PHE CZ C 128.528 0.400 1 755 69 69 PHE N N 119.235 0.400 1 756 70 70 GLN H H 8.045 0.020 1 757 70 70 GLN HA H 3.292 0.020 1 758 70 70 GLN HB2 H 2.124 0.020 2 759 70 70 GLN HB3 H 2.192 0.020 2 760 70 70 GLN HG2 H 1.903 0.020 2 761 70 70 GLN HG3 H 2.631 0.020 2 762 70 70 GLN HE21 H 7.070 0.020 2 763 70 70 GLN HE22 H 6.670 0.020 2 764 70 70 GLN C C 177.941 0.400 1 765 70 70 GLN CA C 59.438 0.400 1 766 70 70 GLN CB C 28.909 0.400 1 767 70 70 GLN CG C 35.357 0.400 1 768 70 70 GLN N N 116.573 0.400 1 769 70 70 GLN NE2 N 109.528 0.400 1 770 71 71 ASN H H 8.305 0.020 1 771 71 71 ASN HA H 4.414 0.020 1 772 71 71 ASN HB2 H 2.912 0.020 2 773 71 71 ASN HB3 H 2.807 0.020 2 774 71 71 ASN HD21 H 7.698 0.020 2 775 71 71 ASN HD22 H 6.896 0.020 2 776 71 71 ASN C C 178.206 0.400 1 777 71 71 ASN CA C 55.980 0.400 1 778 71 71 ASN CB C 38.176 0.400 1 779 71 71 ASN N N 118.046 0.400 1 780 71 71 ASN ND2 N 112.830 0.400 1 781 72 72 GLU H H 8.488 0.020 1 782 72 72 GLU HA H 4.019 0.020 1 783 72 72 GLU HB2 H 1.877 0.020 1 784 72 72 GLU HB3 H 1.877 0.020 1 785 72 72 GLU HG2 H 2.198 0.020 2 786 72 72 GLU HG3 H 2.327 0.020 2 787 72 72 GLU C C 178.086 0.400 1 788 72 72 GLU CA C 58.742 0.400 1 789 72 72 GLU CB C 28.947 0.400 1 790 72 72 GLU CG C 36.010 0.400 1 791 72 72 GLU N N 121.444 0.400 1 792 73 73 ALA H H 8.524 0.020 1 793 73 73 ALA HA H 3.644 0.020 1 794 73 73 ALA HB H 1.062 0.020 1 795 73 73 ALA C C 179.576 0.400 1 796 73 73 ALA CA C 55.743 0.400 1 797 73 73 ALA CB C 17.209 0.400 1 798 73 73 ALA N N 121.841 0.400 1 799 74 74 LYS H H 7.756 0.020 1 800 74 74 LYS HA H 4.202 0.020 1 801 74 74 LYS HB2 H 1.967 0.020 2 802 74 74 LYS HB3 H 2.037 0.020 2 803 74 74 LYS HG2 H 1.699 0.020 2 804 74 74 LYS HG3 H 1.517 0.020 2 805 74 74 LYS HD2 H 1.766 0.020 1 806 74 74 LYS HD3 H 1.767 0.020 1 807 74 74 LYS HE2 H 3.034 0.020 1 808 74 74 LYS HE3 H 3.034 0.020 1 809 74 74 LYS C C 180.000 0.400 1 810 74 74 LYS CA C 59.147 0.400 1 811 74 74 LYS CB C 32.437 0.400 1 812 74 74 LYS CG C 25.068 0.400 1 813 74 74 LYS CD C 28.780 0.400 1 814 74 74 LYS CE C 42.337 0.400 1 815 74 74 LYS N N 116.743 0.400 1 816 75 75 LYS H H 7.697 0.020 1 817 75 75 LYS HA H 4.004 0.020 1 818 75 75 LYS HB2 H 1.953 0.020 2 819 75 75 LYS HB3 H 1.945 0.020 2 820 75 75 LYS HG2 H 1.550 0.020 2 821 75 75 LYS HG3 H 1.414 0.020 2 822 75 75 LYS HD2 H 1.688 0.020 1 823 75 75 LYS HD3 H 1.688 0.020 1 824 75 75 LYS HE2 H 2.918 0.020 1 825 75 75 LYS HE3 H 2.918 0.020 1 826 75 75 LYS C C 178.326 0.400 1 827 75 75 LYS CA C 59.178 0.400 1 828 75 75 LYS CB C 32.306 0.400 1 829 75 75 LYS CG C 24.758 0.400 1 830 75 75 LYS CD C 29.498 0.400 1 831 75 75 LYS CE C 41.780 0.400 1 832 75 75 LYS N N 120.312 0.400 1 833 76 76 GLU H H 7.865 0.020 1 834 76 76 GLU HA H 4.469 0.020 1 835 76 76 GLU HB2 H 1.669 0.020 2 836 76 76 GLU HB3 H 2.220 0.020 2 837 76 76 GLU HG2 H 2.317 0.020 2 838 76 76 GLU HG3 H 2.210 0.020 2 839 76 76 GLU C C 176.331 0.400 1 840 76 76 GLU CA C 55.132 0.400 1 841 76 76 GLU CB C 29.889 0.400 1 842 76 76 GLU CG C 35.142 0.400 1 843 76 76 GLU N N 114.648 0.400 1 844 77 77 GLY H H 7.799 0.020 1 845 77 77 GLY HA2 H 3.872 0.020 2 846 77 77 GLY HA3 H 4.012 0.020 2 847 77 77 GLY C C 174.672 0.400 1 848 77 77 GLY CA C 46.469 0.400 1 849 77 77 GLY N N 108.984 0.400 1 850 78 78 VAL H H 8.365 0.020 1 851 78 78 VAL HA H 4.100 0.020 1 852 78 78 VAL HB H 1.856 0.020 1 853 78 78 VAL HG1 H 0.961 0.020 2 854 78 78 VAL HG2 H 0.885 0.020 2 855 78 78 VAL C C 175.249 0.400 1 856 78 78 VAL CA C 61.784 0.400 1 857 78 78 VAL CB C 33.569 0.400 1 858 78 78 VAL CG1 C 21.310 0.400 1 859 78 78 VAL CG2 C 21.713 0.400 1 860 78 78 VAL N N 122.181 0.400 1 861 79 79 SER H H 8.648 0.020 1 862 79 79 SER HA H 4.514 0.020 1 863 79 79 SER HB2 H 3.868 0.020 1 864 79 79 SER HB3 H 3.868 0.020 1 865 79 79 SER C C 172.844 0.400 1 866 79 79 SER CA C 58.149 0.400 1 867 79 79 SER CB C 63.880 0.400 1 868 79 79 SER N N 123.710 0.400 1 869 80 80 TYR H H 7.969 0.020 1 870 80 80 TYR HA H 5.876 0.020 1 871 80 80 TYR HB2 H 2.869 0.020 2 872 80 80 TYR HB3 H 2.867 0.020 2 873 80 80 TYR HD1 H 6.873 0.020 1 874 80 80 TYR HD2 H 6.873 0.020 1 875 80 80 TYR HE1 H 6.725 0.020 1 876 80 80 TYR HE2 H 6.725 0.020 1 877 80 80 TYR C C 172.772 0.400 1 878 80 80 TYR CA C 55.520 0.400 1 879 80 80 TYR CB C 41.612 0.400 1 880 80 80 TYR CD1 C 133.281 0.400 1 881 80 80 TYR CD2 C 133.752 0.400 1 882 80 80 TYR CE1 C 117.713 0.400 1 883 80 80 TYR CE2 C 117.910 0.400 1 884 80 80 TYR N N 119.009 0.400 1 885 81 81 ASP H H 8.564 0.020 1 886 81 81 ASP HA H 4.916 0.020 1 887 81 81 ASP HB2 H 2.482 0.020 2 888 81 81 ASP HB3 H 2.394 0.020 2 889 81 81 ASP C C 173.998 0.400 1 890 81 81 ASP CA C 52.537 0.400 1 891 81 81 ASP CB C 44.729 0.400 1 892 81 81 ASP N N 120.595 0.400 1 893 82 82 VAL H H 8.632 0.020 1 894 82 82 VAL HA H 4.815 0.020 1 895 82 82 VAL HB H 1.974 0.020 1 896 82 82 VAL HG1 H 0.851 0.020 2 897 82 82 VAL HG2 H 1.061 0.020 2 898 82 82 VAL C C 174.527 0.400 1 899 82 82 VAL CA C 61.454 0.400 1 900 82 82 VAL CB C 34.085 0.400 1 901 82 82 VAL CG1 C 21.310 0.400 1 902 82 82 VAL CG2 C 21.815 0.400 1 903 82 82 VAL N N 121.048 0.400 1 904 83 83 LEU H H 9.160 0.020 1 905 83 83 LEU HA H 4.621 0.020 1 906 83 83 LEU HB2 H 1.615 0.020 2 907 83 83 LEU HB3 H 1.194 0.020 2 908 83 83 LEU HG H 1.350 0.020 1 909 83 83 LEU HD1 H 0.861 0.020 2 910 83 83 LEU HD2 H 0.818 0.020 2 911 83 83 LEU C C 172.484 0.400 1 912 83 83 LEU CA C 53.568 0.400 1 913 83 83 LEU CB C 44.551 0.400 1 914 83 83 LEU CG C 27.269 0.400 1 915 83 83 LEU CD1 C 23.168 0.400 1 916 83 83 LEU CD2 C 27.830 0.400 1 917 83 83 LEU N N 131.572 0.400 1 918 84 84 LYS H H 8.618 0.020 1 919 84 84 LYS HA H 5.431 0.020 1 920 84 84 LYS HB2 H 1.789 0.020 2 921 84 84 LYS HB3 H 1.513 0.020 2 922 84 84 LYS HG2 H 1.238 0.020 2 923 84 84 LYS HG3 H 1.233 0.020 2 924 84 84 LYS HD2 H 1.627 0.020 1 925 84 84 LYS HD3 H 1.627 0.020 1 926 84 84 LYS HE2 H 2.866 0.020 2 927 84 84 LYS HE3 H 2.864 0.020 2 928 84 84 LYS C C 175.609 0.400 1 929 84 84 LYS CA C 54.252 0.400 1 930 84 84 LYS CB C 34.035 0.400 1 931 84 84 LYS CG C 24.910 0.400 1 932 84 84 LYS CD C 29.702 0.400 1 933 84 84 LYS CE C 42.145 0.400 1 934 84 84 LYS N N 126.882 0.400 1 935 85 85 SER H H 7.909 0.020 1 936 85 85 SER HA H 4.697 0.020 1 937 85 85 SER HB2 H 3.939 0.020 2 938 85 85 SER HB3 H 3.214 0.020 2 939 85 85 SER C C 174.046 0.400 1 940 85 85 SER CA C 57.502 0.400 1 941 85 85 SER CB C 64.030 0.400 1 942 85 85 SER N N 116.290 0.400 1 943 86 86 THR H H 8.782 0.020 1 944 86 86 THR HA H 4.349 0.020 1 945 86 86 THR HB H 4.596 0.020 1 946 86 86 THR HG2 H 1.299 0.020 1 947 86 86 THR C C 172.147 0.400 1 948 86 86 THR CA C 61.225 0.400 1 949 86 86 THR CB C 68.857 0.400 1 950 86 86 THR CG2 C 22.563 0.400 1 951 86 86 THR N N 115.497 0.400 1 952 87 87 ASP H H 8.731 0.020 1 953 87 87 ASP HA H 5.172 0.020 1 954 87 87 ASP HB2 H 3.030 0.020 2 955 87 87 ASP HB3 H 2.653 0.020 2 956 87 87 ASP CA C 50.526 0.400 1 957 87 87 ASP CB C 42.355 0.400 1 958 87 87 ASP N N 124.446 0.400 1 959 88 88 PRO HA H 4.082 0.020 1 960 88 88 PRO HB2 H 2.228 0.020 2 961 88 88 PRO HB3 H 2.077 0.020 2 962 88 88 PRO HG2 H 2.105 0.020 2 963 88 88 PRO HG3 H 2.223 0.020 2 964 88 88 PRO HD2 H 4.151 0.020 1 965 88 88 PRO HD3 H 4.152 0.020 1 966 88 88 PRO C C 178.759 0.400 1 967 88 88 PRO CA C 64.996 0.400 1 968 88 88 PRO CB C 32.253 0.400 1 969 88 88 PRO CG C 27.140 0.400 1 970 88 88 PRO CD C 51.095 0.400 1 971 89 89 GLU H H 8.098 0.020 1 972 89 89 GLU HA H 4.168 0.020 1 973 89 89 GLU HB2 H 2.128 0.020 1 974 89 89 GLU HB3 H 2.127 0.020 1 975 89 89 GLU HG2 H 2.310 0.020 2 976 89 89 GLU HG3 H 2.359 0.020 2 977 89 89 GLU C C 178.446 0.400 1 978 89 89 GLU CA C 58.996 0.400 1 979 89 89 GLU CB C 28.433 0.400 1 980 89 89 GLU CG C 36.010 0.400 1 981 89 89 GLU N N 119.745 0.400 1 982 90 90 GLU H H 7.385 0.020 1 983 90 90 GLU HA H 4.051 0.020 1 984 90 90 GLU HB2 H 2.228 0.020 2 985 90 90 GLU HB3 H 2.040 0.020 2 986 90 90 GLU HG2 H 2.310 0.020 1 987 90 90 GLU HG3 H 2.310 0.020 1 988 90 90 GLU C C 178.711 0.400 1 989 90 90 GLU CA C 59.006 0.400 1 990 90 90 GLU CB C 29.674 0.400 1 991 90 90 GLU CG C 36.010 0.400 1 992 90 90 GLU N N 122.691 0.400 1 993 91 91 LEU H H 8.193 0.020 1 994 91 91 LEU HA H 3.869 0.020 1 995 91 91 LEU HB2 H 2.003 0.020 2 996 91 91 LEU HB3 H 1.273 0.020 2 997 91 91 LEU HG H 1.768 0.020 1 998 91 91 LEU HD1 H 0.738 0.020 2 999 91 91 LEU HD2 H 0.790 0.020 2 1000 91 91 LEU C C 177.845 0.400 1 1001 91 91 LEU CA C 58.367 0.400 1 1002 91 91 LEU CB C 43.623 0.400 1 1003 91 91 LEU CG C 26.585 0.400 1 1004 91 91 LEU CD1 C 25.752 0.400 1 1005 91 91 LEU CD2 C 25.010 0.400 1 1006 91 91 LEU N N 116.573 0.400 1 1007 92 92 THR H H 8.049 0.020 1 1008 92 92 THR HA H 3.730 0.020 1 1009 92 92 THR HB H 4.288 0.020 1 1010 92 92 THR HG2 H 1.253 0.020 1 1011 92 92 THR C C 178.158 0.400 1 1012 92 92 THR CA C 67.738 0.400 1 1013 92 92 THR CB C 68.875 0.400 1 1014 92 92 THR CG2 C 21.365 0.400 1 1015 92 92 THR N N 114.081 0.400 1 1016 93 93 GLN H H 8.193 0.020 1 1017 93 93 GLN HA H 4.023 0.020 1 1018 93 93 GLN HB2 H 2.176 0.020 1 1019 93 93 GLN HB3 H 2.176 0.020 1 1020 93 93 GLN HG2 H 2.510 0.020 2 1021 93 93 GLN HG3 H 2.442 0.020 2 1022 93 93 GLN HE21 H 7.697 0.020 2 1023 93 93 GLN HE22 H 6.804 0.020 2 1024 93 93 GLN C C 178.374 0.400 1 1025 93 93 GLN CA C 59.177 0.400 1 1026 93 93 GLN CB C 27.867 0.400 1 1027 93 93 GLN CG C 33.415 0.400 1 1028 93 93 GLN N N 120.734 0.400 1 1029 93 93 GLN NE2 N 111.810 0.400 1 1030 94 94 ARG H H 8.438 0.020 1 1031 94 94 ARG HA H 4.143 0.020 1 1032 94 94 ARG HB2 H 1.716 0.020 2 1033 94 94 ARG HB3 H 1.965 0.020 2 1034 94 94 ARG HG2 H 1.859 0.020 2 1035 94 94 ARG HG3 H 1.713 0.020 2 1036 94 94 ARG HD2 H 3.283 0.020 1 1037 94 94 ARG HD3 H 3.283 0.020 1 1038 94 94 ARG HE H 7.650 0.020 1 1039 94 94 ARG C C 179.985 0.400 1 1040 94 94 ARG CA C 57.787 0.400 1 1041 94 94 ARG CB C 29.483 0.400 1 1042 94 94 ARG CG C 26.679 0.400 1 1043 94 94 ARG CD C 41.618 0.400 1 1044 94 94 ARG N N 118.386 0.400 1 1045 94 94 ARG NE N 83.227 0.400 1 1046 95 95 VAL H H 8.262 0.020 1 1047 95 95 VAL HA H 3.359 0.020 1 1048 95 95 VAL HB H 2.260 0.020 1 1049 95 95 VAL HG1 H 0.890 0.020 2 1050 95 95 VAL HG2 H 0.926 0.020 2 1051 95 95 VAL C C 176.547 0.400 1 1052 95 95 VAL CA C 67.427 0.400 1 1053 95 95 VAL CB C 31.740 0.400 1 1054 95 95 VAL CG1 C 21.815 0.400 1 1055 95 95 VAL CG2 C 23.515 0.400 1 1056 95 95 VAL N N 121.388 0.400 1 1057 96 96 ARG H H 7.930 0.020 1 1058 96 96 ARG HA H 4.012 0.020 1 1059 96 96 ARG HB2 H 2.023 0.020 2 1060 96 96 ARG HB3 H 2.012 0.020 2 1061 96 96 ARG HG2 H 1.917 0.020 2 1062 96 96 ARG HG3 H 1.687 0.020 2 1063 96 96 ARG HD2 H 3.228 0.020 1 1064 96 96 ARG HD3 H 3.228 0.020 1 1065 96 96 ARG C C 179.144 0.400 1 1066 96 96 ARG CA C 59.666 0.400 1 1067 96 96 ARG CB C 30.177 0.400 1 1068 96 96 ARG CG C 27.381 0.400 1 1069 96 96 ARG CD C 43.879 0.400 1 1070 96 96 ARG N N 118.714 0.400 1 1071 97 97 GLU H H 8.258 0.020 1 1072 97 97 GLU HA H 3.998 0.020 1 1073 97 97 GLU HB2 H 2.145 0.020 2 1074 97 97 GLU HB3 H 2.098 0.020 2 1075 97 97 GLU HG2 H 2.357 0.020 2 1076 97 97 GLU HG3 H 2.434 0.020 2 1077 97 97 GLU C C 178.519 0.400 1 1078 97 97 GLU CA C 59.064 0.400 1 1079 97 97 GLU CB C 29.591 0.400 1 1080 97 97 GLU CG C 36.159 0.400 1 1081 97 97 GLU N N 118.159 0.400 1 1082 98 98 PHE H H 8.152 0.020 1 1083 98 98 PHE HA H 4.153 0.020 1 1084 98 98 PHE HB2 H 3.242 0.020 2 1085 98 98 PHE HB3 H 2.992 0.020 2 1086 98 98 PHE HD1 H 6.986 0.020 1 1087 98 98 PHE HD2 H 6.986 0.020 1 1088 98 98 PHE HE1 H 7.035 0.020 1 1089 98 98 PHE HE2 H 7.035 0.020 1 1090 98 98 PHE HZ H 6.968 0.020 1 1091 98 98 PHE C C 177.148 0.400 1 1092 98 98 PHE CA C 61.212 0.400 1 1093 98 98 PHE CB C 39.860 0.400 1 1094 98 98 PHE CD1 C 131.947 0.400 1 1095 98 98 PHE CD2 C 132.343 0.400 1 1096 98 98 PHE CE1 C 131.367 0.400 1 1097 98 98 PHE CE2 C 132.369 0.400 1 1098 98 98 PHE CZ C 129.729 0.400 1 1099 98 98 PHE N N 121.048 0.400 1 1100 99 99 LEU H H 7.980 0.020 1 1101 99 99 LEU HA H 3.754 0.020 1 1102 99 99 LEU HB2 H 1.402 0.020 2 1103 99 99 LEU HB3 H 0.938 0.020 2 1104 99 99 LEU HG H 1.620 0.020 1 1105 99 99 LEU HD1 H 0.195 0.020 2 1106 99 99 LEU HD2 H 0.565 0.020 2 1107 99 99 LEU C C 178.470 0.400 1 1108 99 99 LEU CA C 56.290 0.400 1 1109 99 99 LEU CB C 41.003 0.400 1 1110 99 99 LEU CG C 26.770 0.400 1 1111 99 99 LEU CD1 C 25.183 0.400 1 1112 99 99 LEU CD2 C 22.103 0.400 1 1113 99 99 LEU N N 117.083 0.400 1 1114 100 100 LYS H H 7.884 0.020 1 1115 100 100 LYS HA H 4.127 0.020 1 1116 100 100 LYS HB2 H 1.962 0.020 1 1117 100 100 LYS HB3 H 1.961 0.020 1 1118 100 100 LYS HG2 H 1.438 0.020 2 1119 100 100 LYS HG3 H 1.496 0.020 2 1120 100 100 LYS HD2 H 1.671 0.020 1 1121 100 100 LYS HD3 H 1.670 0.020 1 1122 100 100 LYS HE2 H 2.954 0.020 1 1123 100 100 LYS HE3 H 2.955 0.020 1 1124 100 100 LYS C C 178.519 0.400 1 1125 100 100 LYS CA C 59.128 0.400 1 1126 100 100 LYS CB C 32.034 0.400 1 1127 100 100 LYS CG C 24.910 0.400 1 1128 100 100 LYS CD C 29.581 0.400 1 1129 100 100 LYS CE C 42.131 0.400 1 1130 100 100 LYS N N 120.538 0.400 1 1131 101 101 THR H H 7.854 0.020 1 1132 101 101 THR HA H 4.186 0.020 1 1133 101 101 THR HB H 4.244 0.020 1 1134 101 101 THR HG2 H 1.177 0.020 1 1135 101 101 THR C C 175.297 0.400 1 1136 101 101 THR CA C 63.285 0.400 1 1137 101 101 THR CB C 69.257 0.400 1 1138 101 101 THR CG2 C 21.440 0.400 1 1139 101 101 THR N N 111.476 0.400 1 1140 102 102 ALA H H 7.873 0.020 1 1141 102 102 ALA HA H 4.045 0.020 1 1142 102 102 ALA HB H 0.979 0.020 1 1143 102 102 ALA C C 178.014 0.400 1 1144 102 102 ALA CA C 53.472 0.400 1 1145 102 102 ALA CB C 18.606 0.400 1 1146 102 102 ALA N N 124.390 0.400 1 1147 103 103 GLY H H 7.980 0.020 1 1148 103 103 GLY HA2 H 3.925 0.020 2 1149 103 103 GLY HA3 H 3.965 0.020 2 1150 103 103 GLY C C 174.143 0.400 1 1151 103 103 GLY CA C 45.564 0.400 1 1152 103 103 GLY N N 105.868 0.400 1 1153 104 104 SER H H 7.941 0.020 1 1154 104 104 SER HA H 4.430 0.020 1 1155 104 104 SER HB2 H 3.847 0.020 1 1156 104 104 SER HB3 H 3.847 0.020 1 1157 104 104 SER C C 174.575 0.400 1 1158 104 104 SER CA C 58.755 0.400 1 1159 104 104 SER CB C 63.523 0.400 1 1160 104 104 SER N N 115.271 0.400 1 1161 105 105 LEU H H 8.194 0.020 1 1162 105 105 LEU HA H 4.340 0.020 1 1163 105 105 LEU HB2 H 1.613 0.020 2 1164 105 105 LEU HB3 H 1.550 0.020 2 1165 105 105 LEU HG H 1.594 0.020 1 1166 105 105 LEU HD1 H 0.826 0.020 2 1167 105 105 LEU HD2 H 0.798 0.020 2 1168 105 105 LEU C C 177.172 0.400 1 1169 105 105 LEU CA C 54.975 0.400 1 1170 105 105 LEU CB C 42.065 0.400 1 1171 105 105 LEU CG C 26.770 0.400 1 1172 105 105 LEU CD1 C 25.211 0.400 1 1173 105 105 LEU CD2 C 23.168 0.400 1 1174 105 105 LEU N N 123.200 0.400 1 1175 106 106 GLU H H 8.248 0.020 1 1176 106 106 GLU HA H 4.187 0.020 1 1177 106 106 GLU HB2 H 1.918 0.020 2 1178 106 106 GLU HB3 H 1.854 0.020 2 1179 106 106 GLU HG2 H 2.213 0.020 2 1180 106 106 GLU HG3 H 2.126 0.020 2 1181 106 106 GLU C C 173.974 0.400 1 1182 106 106 GLU CA C 56.702 0.400 1 1183 106 106 GLU CB C 30.185 0.400 1 1184 106 106 GLU CG C 36.010 0.400 1 1185 106 106 GLU N N 120.595 0.400 1 1186 107 107 HIS H H 7.963 0.020 1 1187 107 107 HIS HA H 4.396 0.020 1 1188 107 107 HIS HB2 H 3.139 0.020 2 1189 107 107 HIS HB3 H 3.013 0.020 2 1190 107 107 HIS CA C 57.441 0.400 1 1191 107 107 HIS CB C 30.442 0.400 1 1192 107 107 HIS N N 125.693 0.400 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_NC5_RDC stop_ _Details 'Alignment media: Peg or Phage, Magnitude -6.349, Rhombicity 0.295, ORI residue number 120' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.520 _Text_data_format . _Text_data . 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 _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 5 LEU H 5 LEU N -12.050 ? ? . . 2.500 DNH 6 LEU H 6 LEU N -13.467 ? ? . . 2.500 DNH 7 VAL H 7 VAL N -8.598 ? ? . . 2.500 DNH 8 ILE H 8 ILE N -9.399 ? ? . . 2.500 DNH 14 ILE H 14 ILE N -0.514 ? ? . . 2.500 DNH 15 ILE H 15 ILE N 2.321 ? ? . . 2.500 DNH 17 SER H 17 SER N 0.150 ? ? . . 2.500 DNH 18 VAL H 18 VAL N 1.997 ? ? . . 2.500 DNH 19 GLN H 19 GLN N 2.493 ? ? . . 2.500 DNH 21 ARG H 21 ARG N -1.500 ? ? . . 2.500 DNH 22 ALA H 22 ALA N 3.426 ? ? . . 2.500 DNH 23 LYS H 23 LYS N 4.886 ? ? . . 2.500 DNH 24 HIS H 24 HIS N -0.191 ? ? . . 2.500 DNH 31 ILE H 31 ILE N -5.906 ? ? . . 2.500 DNH 32 ARG H 32 ARG N -12.238 ? ? . . 2.500 DNH 33 THR H 33 THR N -8.992 ? ? . . 2.500 DNH 34 ALA H 34 ALA N -0.090 ? ? . . 2.500 DNH 37 SER H 37 SER N -3.147 ? ? . . 2.500 DNH 39 ASP H 39 ASP N 4.442 ? ? . . 2.500 DNH 40 ILE H 40 ILE N 2.376 ? ? . . 2.500 DNH 42 ASP H 42 ASP N 2.225 ? ? . . 2.500 DNH 43 ILE H 43 ILE N 3.488 ? ? . . 2.500 DNH 46 SER H 46 SER N 3.998 ? ? . . 2.500 DNH 48 LYS H 48 LYS N -4.901 ? ? . . 2.500 DNH 52 LYS H 52 LYS N -0.144 ? ? . . 2.500 DNH 54 LEU H 54 LEU N -6.589 ? ? . . 2.500 DNH 55 VAL H 55 VAL N -10.459 ? ? . . 2.500 DNH 56 VAL H 56 VAL N -12.906 ? ? . . 2.500 DNH 57 PHE H 57 PHE N -10.037 ? ? . . 2.500 DNH 58 VAL H 58 VAL N -5.538 ? ? . . 2.500 DNH 59 ASN H 59 ASN N 2.629 ? ? . . 2.500 DNH 60 GLY H 60 GLY N -0.932 ? ? . . 2.500 DNH 61 ALA H 61 ALA N 1.095 ? ? . . 2.500 DNH 62 SER H 62 SER N 3.080 ? ? . . 2.500 DNH 65 ASP H 65 ASP N 5.850 ? ? . . 2.500 DNH 67 ASN H 67 ASN N 2.565 ? ? . . 2.500 DNH 69 PHE H 69 PHE N 5.433 ? ? . . 2.500 DNH 71 ASN H 71 ASN N 0.274 ? ? . . 2.500 DNH 73 ALA H 73 ALA N 6.888 ? ? . . 2.500 DNH 74 LYS H 74 LYS N 3.395 ? ? . . 2.500 DNH 76 GLU H 76 GLU N 4.789 ? ? . . 2.500 DNH 77 GLY H 77 GLY N 0.431 ? ? . . 2.500 DNH 79 SER H 79 SER N -0.044 ? ? . . 2.500 DNH 81 ASP H 81 ASP N -10.473 ? ? . . 2.500 DNH 83 LEU H 83 LEU N -8.690 ? ? . . 2.500 DNH 84 LYS H 84 LYS N -11.393 ? ? . . 2.500 DNH 85 SER H 85 SER N -7.824 ? ? . . 2.500 DNH 86 THR H 86 THR N -11.491 ? ? . . 2.500 DNH 87 ASP H 87 ASP N 1.394 ? ? . . 2.500 DNH 89 GLU H 89 GLU N 2.064 ? ? . . 2.500 DNH 90 GLU H 90 GLU N 4.424 ? ? . . 2.500 DNH 91 LEU H 91 LEU N 4.752 ? ? . . 2.500 DNH 92 THR H 92 THR N 8.368 ? ? . . 2.500 DNH 94 ARG H 94 ARG N 1.637 ? ? . . 2.500 DNH 97 GLU H 97 GLU N 2.884 ? ? . . 2.500 DNH 98 PHE H 98 PHE N 4.396 ? ? . . 2.500 DNH 99 LEU H 99 LEU N 6.915 ? ? . . 2.500 DNH 100 LYS H 100 LYS N 2.330 ? ? . . 2.500 DNH 101 THR H 101 THR N 3.420 ? ? . . 2.500 DNH 102 ALA H 102 ALA N 4.577 ? ? . . 2.500 DNH 103 GLY H 103 GLY N 3.288 ? ? . . 2.500 DNH 105 LEU H 105 LEU N -0.777 ? ? . . 2.500 DNH 106 GLU H 106 GLU N 0.452 ? ? . . 2.500 DNH 107 HIS H 107 HIS N -1.042 ? ? . . 2.500 stop_ save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_NC5_RDC stop_ _Details 'Alignment media: Peg or Phage, Magnitude -14.027, Rhombicity 0.481, ORI residue number 127' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.520 _Text_data_format . _Text_data . 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 _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 5 LEU H 5 LEU N -28.422 ? ? . . 5.000 DNH 6 LEU H 6 LEU N -13.633 ? ? . . 5.000 DNH 8 ILE H 8 ILE N -2.036 ? ? . . 5.000 DNH 9 SER H 9 SER N 5.766 ? ? . . 5.000 DNH 11 ASP H 11 ASP N 8.085 ? ? . . 5.000 DNH 15 ILE H 15 ILE N -11.876 ? ? . . 5.000 DNH 17 SER H 17 SER N -16.258 ? ? . . 5.000 DNH 18 VAL H 18 VAL N -16.781 ? ? . . 5.000 DNH 21 ARG H 21 ARG N -19.320 ? ? . . 5.000 DNH 22 ALA H 22 ALA N -11.244 ? ? . . 5.000 DNH 23 LYS H 23 LYS N 2.276 ? ? . . 5.000 DNH 24 HIS H 24 HIS N -6.226 ? ? . . 5.000 DNH 31 ILE H 31 ILE N 6.014 ? ? . . 5.000 DNH 32 ARG H 32 ARG N -14.368 ? ? . . 5.000 DNH 33 THR H 33 THR N -8.575 ? ? . . 5.000 DNH 34 ALA H 34 ALA N 9.285 ? ? . . 5.000 DNH 37 SER H 37 SER N -1.313 ? ? . . 5.000 DNH 39 ASP H 39 ASP N 13.459 ? ? . . 5.000 DNH 40 ILE H 40 ILE N 1.981 ? ? . . 5.000 DNH 43 ILE H 43 ILE N 0.977 ? ? . . 5.000 DNH 46 SER H 46 SER N 17.298 ? ? . . 5.000 DNH 47 MET H 47 MET N -3.113 ? ? . . 5.000 DNH 55 VAL H 55 VAL N -3.793 ? ? . . 5.000 DNH 56 VAL H 56 VAL N -12.729 ? ? . . 5.000 DNH 57 PHE H 57 PHE N -17.092 ? ? . . 5.000 DNH 59 ASN H 59 ASN N 13.481 ? ? . . 5.000 DNH 60 GLY H 60 GLY N -3.079 ? ? . . 5.000 DNH 61 ALA H 61 ALA N -10.987 ? ? . . 5.000 DNH 62 SER H 62 SER N 9.439 ? ? . . 5.000 DNH 65 ASP H 65 ASP N 24.086 ? ? . . 5.000 DNH 66 VAL H 66 VAL N 13.186 ? ? . . 5.000 DNH 67 ASN H 67 ASN N 9.317 ? ? . . 5.000 DNH 70 GLN H 70 GLN N 18.693 ? ? . . 5.000 DNH 71 ASN H 71 ASN N 14.410 ? ? . . 5.000 DNH 72 GLU H 72 GLU N 9.624 ? ? . . 5.000 DNH 73 ALA H 73 ALA N 20.634 ? ? . . 5.000 DNH 74 LYS H 74 LYS N 14.040 ? ? . . 5.000 DNH 75 LYS H 75 LYS N 8.565 ? ? . . 5.000 DNH 77 GLY H 77 GLY N -13.012 ? ? . . 5.000 DNH 79 SER H 79 SER N -14.861 ? ? . . 5.000 DNH 81 ASP H 81 ASP N -23.081 ? ? . . 5.000 DNH 83 LEU H 83 LEU N -3.796 ? ? . . 5.000 DNH 84 LYS H 84 LYS N -3.883 ? ? . . 5.000 DNH 85 SER H 85 SER N -1.250 ? ? . . 5.000 DNH 86 THR H 86 THR N -8.297 ? ? . . 5.000 DNH 87 ASP H 87 ASP N 12.067 ? ? . . 5.000 DNH 89 GLU H 89 GLU N -3.852 ? ? . . 5.000 DNH 90 GLU H 90 GLU N 7.477 ? ? . . 5.000 DNH 91 LEU H 91 LEU N 21.593 ? ? . . 5.000 DNH 92 THR H 92 THR N 22.178 ? ? . . 5.000 DNH 94 ARG H 94 ARG N 11.407 ? ? . . 5.000 DNH 97 GLU H 97 GLU N 8.880 ? ? . . 5.000 DNH 98 PHE H 98 PHE N 9.317 ? ? . . 5.000 DNH 100 LYS H 100 LYS N 3.626 ? ? . . 5.000 DNH 101 THR H 101 THR N -0.191 ? ? . . 5.000 DNH 102 ALA H 102 ALA N 16.167 ? ? . . 5.000 DNH 103 GLY H 103 GLY N 8.262 ? ? . . 5.000 DNH 105 LEU H 105 LEU N -1.939 ? ? . . 5.000 DNH 107 HIS H 107 HIS N -1.560 ? ? . . 5.000 stop_ save_