data_18145 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of DE NOVO DESIGNED PROTEIN, IF3-like fold, Northeast Structural Genomics Consortium Target OR135 (CASD target) ; _BMRB_accession_number 18145 _BMRB_flat_file_name bmr18145.str _Entry_type original _Submission_date 2011-12-15 _Accession_date 2011-12-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'PSI-BIO target' 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" 492 "13C chemical shifts" 351 "15N chemical shifts" 85 "residual dipolar couplings" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-12 update BMRB 'update entry citation' 2012-01-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Principles for designing ideal protein structures' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23135467 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koga Nobuyasu . . 2 Tatsumi-Koga Rie . . 3 Liu Gaohua . . 4 Xiao Rong . . 5 Acton Thomas B. . 6 Montelione Gaetano T. . 7 Baker David . . stop_ _Journal_abbreviation Nature _Journal_volume 491 _Journal_issue 7423 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 222 _Page_last 227 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OR135 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR135 $OR135 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_OR135 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR135 _Molecular_mass 9797.112 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MGLTRTITSQNKEELLEIAL KFISQGLDLEVEFDSTDDKE IEEFERDMEDLAKKTGVQIQ KQWQGNKLRIRLKGSLEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LEU 4 THR 5 ARG 6 THR 7 ILE 8 THR 9 SER 10 GLN 11 ASN 12 LYS 13 GLU 14 GLU 15 LEU 16 LEU 17 GLU 18 ILE 19 ALA 20 LEU 21 LYS 22 PHE 23 ILE 24 SER 25 GLN 26 GLY 27 LEU 28 ASP 29 LEU 30 GLU 31 VAL 32 GLU 33 PHE 34 ASP 35 SER 36 THR 37 ASP 38 ASP 39 LYS 40 GLU 41 ILE 42 GLU 43 GLU 44 PHE 45 GLU 46 ARG 47 ASP 48 MET 49 GLU 50 ASP 51 LEU 52 ALA 53 LYS 54 LYS 55 THR 56 GLY 57 VAL 58 GLN 59 ILE 60 GLN 61 LYS 62 GLN 63 TRP 64 GLN 65 GLY 66 ASN 67 LYS 68 LEU 69 ARG 70 ILE 71 ARG 72 LEU 73 LYS 74 GLY 75 SER 76 LEU 77 GLU 78 HIS 79 HIS 80 HIS 81 HIS 82 HIS 83 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 2LN3 "Solution Nmr Structure Of De Novo Designed Protein, If3-like Fold, Northeast Structural Genomics Consortium Target Or135 (casd " 100.00 83 100.00 100.00 6.51e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OR135 . 32644 . . unclassified unclassified stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $OR135 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET29b+ 'C tag sequence: GSLEHHHHHH' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '1.04 mM [U-100% 13C; U-100% 15N]; 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR135 1.04 mM '[U-100% 13C; U-100% 15N]' H20 95 % 'natural abundance' D20 5 % 'natural abundance' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '1.14 mM [U-5% 13C; U-100% 15N]; 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR135 1.14 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 '1.14 mM [U-5% 13C; U-100% 15N]; 95% H2O/5% D2O Alignment media: Peg or phage' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR135 1.14 mM '[U-5% 13C; U-100% 15N]' OR135 95 % 'natural abundance' OR135 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 AutoStruct _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_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address 'Valafar, Prestegard' . . stop_ loop_ _Task 'geometry optimization' 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 'at Rutgers' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'at 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_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_NC save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . 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 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 ; LACS offset CA/CB 0.07 C: 0.22 HA: -0.11 ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D 1H-13C arom NOESY' '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 OR135 _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 3 3 LEU HA H 4.441 0.020 1 2 3 3 LEU HB2 H 1.601 0.020 1 3 3 3 LEU HB3 H 1.601 0.020 1 4 3 3 LEU HG H 1.613 0.020 1 5 3 3 LEU HD1 H 0.902 0.020 2 6 3 3 LEU HD2 H 0.861 0.020 2 7 3 3 LEU C C 177.232 0.400 1 8 3 3 LEU CA C 55.131 0.400 1 9 3 3 LEU CB C 42.537 0.400 1 10 3 3 LEU CG C 26.770 0.400 1 11 3 3 LEU CD1 C 24.713 0.400 1 12 3 3 LEU CD2 C 23.509 0.400 1 13 4 4 THR H H 8.382 0.020 1 14 4 4 THR HA H 4.352 0.020 1 15 4 4 THR HB H 4.002 0.020 1 16 4 4 THR HG2 H 1.122 0.020 1 17 4 4 THR C C 173.704 0.400 1 18 4 4 THR CA C 62.335 0.400 1 19 4 4 THR CB C 69.905 0.400 1 20 4 4 THR CG2 C 21.641 0.400 1 21 4 4 THR N N 118.457 0.400 1 22 5 5 ARG H H 8.573 0.020 1 23 5 5 ARG HA H 4.385 0.020 1 24 5 5 ARG HB2 H 1.789 0.020 1 25 5 5 ARG HB3 H 1.789 0.020 1 26 5 5 ARG HG2 H 1.572 0.020 1 27 5 5 ARG HG3 H 1.573 0.020 1 28 5 5 ARG HD2 H 3.170 0.020 1 29 5 5 ARG HD3 H 3.170 0.020 1 30 5 5 ARG C C 174.442 0.400 1 31 5 5 ARG CA C 55.494 0.400 1 32 5 5 ARG CB C 30.993 0.400 1 33 5 5 ARG CG C 27.060 0.400 1 34 5 5 ARG CD C 43.100 0.400 1 35 5 5 ARG N N 126.580 0.400 1 36 6 6 THR H H 8.299 0.020 1 37 6 6 THR HA H 5.080 0.020 1 38 6 6 THR HB H 3.789 0.020 1 39 6 6 THR HG2 H 0.948 0.020 1 40 6 6 THR C C 174.057 0.400 1 41 6 6 THR CA C 61.549 0.400 1 42 6 6 THR CB C 70.147 0.400 1 43 6 6 THR CG2 C 21.153 0.400 1 44 6 6 THR N N 119.799 0.400 1 45 7 7 ILE H H 8.699 0.020 1 46 7 7 ILE HA H 4.475 0.020 1 47 7 7 ILE HB H 1.704 0.020 1 48 7 7 ILE HG12 H 1.111 0.020 2 49 7 7 ILE HG13 H 1.425 0.020 2 50 7 7 ILE HG2 H 0.829 0.020 1 51 7 7 ILE HD1 H 0.772 0.020 1 52 7 7 ILE C C 173.415 0.400 1 53 7 7 ILE CA C 59.947 0.400 1 54 7 7 ILE CB C 40.115 0.400 1 55 7 7 ILE CG1 C 27.391 0.400 1 56 7 7 ILE CG2 C 17.106 0.400 1 57 7 7 ILE CD1 C 13.551 0.400 1 58 7 7 ILE N N 127.072 0.400 1 59 8 8 THR H H 8.476 0.020 1 60 8 8 THR HA H 5.533 0.020 1 61 8 8 THR HB H 3.889 0.020 1 62 8 8 THR HG2 H 1.137 0.020 1 63 8 8 THR C C 173.800 0.400 1 64 8 8 THR CA C 60.149 0.400 1 65 8 8 THR CB C 70.389 0.400 1 66 8 8 THR CG2 C 20.750 0.400 1 67 8 8 THR N N 122.041 0.400 1 68 9 9 SER H H 8.017 0.020 1 69 9 9 SER HA H 4.712 0.020 1 70 9 9 SER HB2 H 4.003 0.020 2 71 9 9 SER HB3 H 3.360 0.020 2 72 9 9 SER C C 174.025 0.400 1 73 9 9 SER CA C 57.513 0.400 1 74 9 9 SER CB C 63.931 0.400 1 75 9 9 SER N N 116.135 0.400 1 76 10 10 GLN H H 8.877 0.020 1 77 10 10 GLN HA H 4.476 0.020 1 78 10 10 GLN HB2 H 2.042 0.020 2 79 10 10 GLN HB3 H 2.275 0.020 2 80 10 10 GLN HG2 H 2.462 0.020 2 81 10 10 GLN HG3 H 2.683 0.020 2 82 10 10 GLN HE21 H 7.559 0.020 2 83 10 10 GLN HE22 H 6.770 0.020 2 84 10 10 GLN C C 174.377 0.400 1 85 10 10 GLN CA C 56.342 0.400 1 86 10 10 GLN CB C 29.095 0.400 1 87 10 10 GLN CG C 33.904 0.400 1 88 10 10 GLN N N 124.065 0.400 1 89 10 10 GLN NE2 N 111.676 0.400 1 90 11 11 ASN H H 9.044 0.020 1 91 11 11 ASN HA H 5.068 0.020 1 92 11 11 ASN HB2 H 3.090 0.020 2 93 11 11 ASN HB3 H 2.717 0.020 2 94 11 11 ASN HD21 H 7.693 0.020 2 95 11 11 ASN HD22 H 7.120 0.020 2 96 11 11 ASN C C 174.602 0.400 1 97 11 11 ASN CA C 52.063 0.400 1 98 11 11 ASN CB C 39.550 0.400 1 99 11 11 ASN N N 120.565 0.400 1 100 11 11 ASN ND2 N 112.594 0.400 1 101 12 12 LYS H H 9.068 0.020 1 102 12 12 LYS HA H 3.511 0.020 1 103 12 12 LYS HB2 H 1.655 0.020 2 104 12 12 LYS HB3 H 1.321 0.020 2 105 12 12 LYS HG2 H 1.386 0.020 2 106 12 12 LYS HG3 H 1.320 0.020 2 107 12 12 LYS HD2 H 1.641 0.020 2 108 12 12 LYS HD3 H 1.643 0.020 2 109 12 12 LYS HE2 H 3.058 0.020 2 110 12 12 LYS HE3 H 2.945 0.020 2 111 12 12 LYS C C 176.975 0.400 1 112 12 12 LYS CA C 59.773 0.400 1 113 12 12 LYS CB C 31.234 0.400 1 114 12 12 LYS CG C 23.835 0.400 1 115 12 12 LYS CD C 29.243 0.400 1 116 12 12 LYS CE C 41.780 0.400 1 117 12 12 LYS N N 125.432 0.400 1 118 13 13 GLU H H 8.341 0.020 1 119 13 13 GLU HA H 3.995 0.020 1 120 13 13 GLU HB2 H 2.062 0.020 2 121 13 13 GLU HB3 H 2.190 0.020 2 122 13 13 GLU HG2 H 2.371 0.020 1 123 13 13 GLU HG3 H 2.371 0.020 1 124 13 13 GLU C C 179.348 0.400 1 125 13 13 GLU CA C 59.975 0.400 1 126 13 13 GLU CB C 28.287 0.400 1 127 13 13 GLU CG C 36.897 0.400 1 128 13 13 GLU N N 119.307 0.400 1 129 14 14 GLU H H 7.612 0.020 1 130 14 14 GLU HA H 4.098 0.020 1 131 14 14 GLU HB2 H 2.219 0.020 2 132 14 14 GLU HB3 H 2.072 0.020 2 133 14 14 GLU HG2 H 2.210 0.020 2 134 14 14 GLU HG3 H 2.310 0.020 2 135 14 14 GLU C C 178.514 0.400 1 136 14 14 GLU CA C 58.724 0.400 1 137 14 14 GLU CB C 29.539 0.400 1 138 14 14 GLU CG C 36.010 0.400 1 139 14 14 GLU N N 120.510 0.400 1 140 15 15 LEU H H 7.440 0.020 1 141 15 15 LEU HA H 4.022 0.020 1 142 15 15 LEU HB2 H 2.079 0.020 2 143 15 15 LEU HB3 H 1.279 0.020 2 144 15 15 LEU HG H 1.846 0.020 1 145 15 15 LEU HD1 H 0.722 0.020 2 146 15 15 LEU HD2 H 0.724 0.020 2 147 15 15 LEU C C 178.098 0.400 1 148 15 15 LEU CA C 57.513 0.400 1 149 15 15 LEU CB C 41.891 0.400 1 150 15 15 LEU CG C 25.758 0.400 1 151 15 15 LEU CD1 C 25.851 0.400 1 152 15 15 LEU CD2 C 22.679 0.400 1 153 15 15 LEU N N 117.119 0.400 1 154 16 16 LEU H H 7.954 0.020 1 155 16 16 LEU HA H 3.926 0.020 1 156 16 16 LEU HB2 H 1.865 0.020 2 157 16 16 LEU HB3 H 1.620 0.020 2 158 16 16 LEU HG H 1.835 0.020 1 159 16 16 LEU HD1 H 0.908 0.020 2 160 16 16 LEU HD2 H 0.789 0.020 2 161 16 16 LEU C C 178.803 0.400 1 162 16 16 LEU CA C 57.755 0.400 1 163 16 16 LEU CB C 41.326 0.400 1 164 16 16 LEU CG C 27.770 0.400 1 165 16 16 LEU CD1 C 25.467 0.400 1 166 16 16 LEU CD2 C 23.585 0.400 1 167 16 16 LEU N N 119.197 0.400 1 168 17 17 GLU H H 7.718 0.020 1 169 17 17 GLU HA H 4.001 0.020 1 170 17 17 GLU HB2 H 2.204 0.020 2 171 17 17 GLU HB3 H 2.153 0.020 2 172 17 17 GLU HG2 H 2.404 0.020 2 173 17 17 GLU HG3 H 2.208 0.020 2 174 17 17 GLU C C 179.541 0.400 1 175 17 17 GLU CA C 59.451 0.400 1 176 17 17 GLU CB C 29.681 0.400 1 177 17 17 GLU CG C 36.300 0.400 1 178 17 17 GLU N N 119.143 0.400 1 179 18 18 ILE H H 8.332 0.020 1 180 18 18 ILE HA H 3.846 0.020 1 181 18 18 ILE HB H 1.826 0.020 1 182 18 18 ILE HG12 H 1.184 0.020 2 183 18 18 ILE HG13 H 1.797 0.020 2 184 18 18 ILE HG2 H 0.902 0.020 1 185 18 18 ILE HD1 H 0.882 0.020 1 186 18 18 ILE C C 177.456 0.400 1 187 18 18 ILE CA C 64.496 0.400 1 188 18 18 ILE CB C 38.155 0.400 1 189 18 18 ILE CG1 C 29.475 0.400 1 190 18 18 ILE CG2 C 18.188 0.400 1 191 18 18 ILE CD1 C 13.871 0.400 1 192 18 18 ILE N N 120.947 0.400 1 193 19 19 ALA H H 8.505 0.020 1 194 19 19 ALA HA H 3.969 0.020 1 195 19 19 ALA HB H 1.329 0.020 1 196 19 19 ALA C C 178.963 0.400 1 197 19 19 ALA CA C 55.413 0.400 1 198 19 19 ALA CB C 17.833 0.400 1 199 19 19 ALA N N 122.479 0.400 1 200 20 20 LEU H H 7.856 0.020 1 201 20 20 LEU HA H 4.036 0.020 1 202 20 20 LEU HB2 H 1.825 0.020 2 203 20 20 LEU HB3 H 1.740 0.020 2 204 20 20 LEU HG H 1.680 0.020 1 205 20 20 LEU HD1 H 0.895 0.020 2 206 20 20 LEU HD2 H 0.905 0.020 2 207 20 20 LEU C C 179.252 0.400 1 208 20 20 LEU CA C 58.199 0.400 1 209 20 20 LEU CB C 41.447 0.400 1 210 20 20 LEU CG C 26.770 0.400 1 211 20 20 LEU CD1 C 23.663 0.400 1 212 20 20 LEU CD2 C 24.929 0.400 1 213 20 20 LEU N N 116.682 0.400 1 214 21 21 LYS H H 7.828 0.020 1 215 21 21 LYS HA H 4.042 0.020 1 216 21 21 LYS HB2 H 2.051 0.020 2 217 21 21 LYS HB3 H 2.049 0.020 2 218 21 21 LYS HG2 H 1.285 0.020 2 219 21 21 LYS HG3 H 1.547 0.020 2 220 21 21 LYS HD2 H 1.648 0.020 2 221 21 21 LYS HD3 H 1.651 0.020 2 222 21 21 LYS HE2 H 2.887 0.020 1 223 21 21 LYS HE3 H 2.887 0.020 1 224 21 21 LYS C C 179.444 0.400 1 225 21 21 LYS CA C 59.611 0.400 1 226 21 21 LYS CB C 31.880 0.400 1 227 21 21 LYS CG C 24.910 0.400 1 228 21 21 LYS CD C 29.362 0.400 1 229 21 21 LYS CE C 42.078 0.400 1 230 21 21 LYS N N 120.674 0.400 1 231 22 22 PHE H H 8.664 0.020 1 232 22 22 PHE HA H 4.104 0.020 1 233 22 22 PHE HB2 H 3.194 0.020 2 234 22 22 PHE HB3 H 2.984 0.020 2 235 22 22 PHE HD1 H 7.347 0.020 1 236 22 22 PHE HD2 H 7.347 0.020 1 237 22 22 PHE HE1 H 7.301 0.020 1 238 22 22 PHE HE2 H 7.301 0.020 1 239 22 22 PHE HZ H 7.257 0.020 1 240 22 22 PHE C C 178.803 0.400 1 241 22 22 PHE CA C 62.195 0.400 1 242 22 22 PHE CB C 38.177 0.400 1 243 22 22 PHE CD1 C 131.823 0.400 1 244 22 22 PHE CD2 C 131.823 0.400 1 245 22 22 PHE CE1 C 131.549 0.400 1 246 22 22 PHE CE2 C 131.291 0.400 1 247 22 22 PHE CZ C 129.569 0.400 1 248 22 22 PHE N N 120.455 0.400 1 249 23 23 ILE H H 8.964 0.020 1 250 23 23 ILE HA H 3.942 0.020 1 251 23 23 ILE HB H 1.992 0.020 1 252 23 23 ILE HG12 H 1.815 0.020 2 253 23 23 ILE HG13 H 1.214 0.020 2 254 23 23 ILE HG2 H 0.970 0.020 1 255 23 23 ILE HD1 H 0.802 0.020 1 256 23 23 ILE C C 180.663 0.400 1 257 23 23 ILE CA C 65.499 0.400 1 258 23 23 ILE CB C 38.137 0.400 1 259 23 23 ILE CG1 C 28.924 0.400 1 260 23 23 ILE CG2 C 17.095 0.400 1 261 23 23 ILE CD1 C 13.756 0.400 1 262 23 23 ILE N N 120.236 0.400 1 263 24 24 SER H H 8.337 0.020 1 264 24 24 SER HA H 4.319 0.020 1 265 24 24 SER HB2 H 4.082 0.020 2 266 24 24 SER HB3 H 4.062 0.020 2 267 24 24 SER C C 174.858 0.400 1 268 24 24 SER CA C 61.671 0.400 1 269 24 24 SER CB C 62.987 0.400 1 270 24 24 SER N N 116.572 0.400 1 271 25 25 GLN H H 7.404 0.020 1 272 25 25 GLN HA H 4.389 0.020 1 273 25 25 GLN HB2 H 2.232 0.020 2 274 25 25 GLN HB3 H 1.913 0.020 2 275 25 25 GLN HG2 H 2.476 0.020 2 276 25 25 GLN HG3 H 2.305 0.020 2 277 25 25 GLN HE21 H 6.635 0.020 2 278 25 25 GLN HE22 H 7.038 0.020 2 279 25 25 GLN C C 175.564 0.400 1 280 25 25 GLN CA C 55.547 0.400 1 281 25 25 GLN CB C 30.282 0.400 1 282 25 25 GLN CG C 34.454 0.400 1 283 25 25 GLN N N 118.377 0.400 1 284 25 25 GLN NE2 N 110.146 0.400 1 285 26 26 GLY H H 8.045 0.020 1 286 26 26 GLY HA2 H 3.906 0.020 2 287 26 26 GLY HA3 H 3.908 0.020 2 288 26 26 GLY C C 173.800 0.400 1 289 26 26 GLY CA C 46.358 0.400 1 290 26 26 GLY N N 109.157 0.400 1 291 27 27 LEU H H 7.699 0.020 1 292 27 27 LEU HA H 4.594 0.020 1 293 27 27 LEU HB2 H 1.678 0.020 2 294 27 27 LEU HB3 H 1.567 0.020 2 295 27 27 LEU HG H 1.410 0.020 1 296 27 27 LEU HD1 H 0.583 0.020 2 297 27 27 LEU HD2 H 0.801 0.020 2 298 27 27 LEU C C 175.917 0.400 1 299 27 27 LEU CA C 53.556 0.400 1 300 27 27 LEU CB C 44.918 0.400 1 301 27 27 LEU CG C 26.507 0.400 1 302 27 27 LEU CD1 C 25.327 0.400 1 303 27 27 LEU CD2 C 22.523 0.400 1 304 27 27 LEU N N 119.799 0.400 1 305 28 28 ASP H H 8.193 0.020 1 306 28 28 ASP HA H 4.886 0.020 1 307 28 28 ASP HB2 H 2.725 0.020 2 308 28 28 ASP HB3 H 2.633 0.020 2 309 28 28 ASP C C 175.275 0.400 1 310 28 28 ASP CA C 53.678 0.400 1 311 28 28 ASP CB C 41.730 0.400 1 312 28 28 ASP N N 119.908 0.400 1 313 29 29 LEU H H 8.100 0.020 1 314 29 29 LEU HA H 4.654 0.020 1 315 29 29 LEU HB2 H 1.442 0.020 2 316 29 29 LEU HB3 H 1.358 0.020 2 317 29 29 LEU HG H 1.269 0.020 1 318 29 29 LEU HD1 H 0.208 0.020 2 319 29 29 LEU HD2 H 0.595 0.020 2 320 29 29 LEU C C 173.544 0.400 1 321 29 29 LEU CA C 54.647 0.400 1 322 29 29 LEU CB C 45.888 0.400 1 323 29 29 LEU CG C 26.770 0.400 1 324 29 29 LEU CD1 C 22.765 0.400 1 325 29 29 LEU CD2 C 26.454 0.400 1 326 29 29 LEU N N 119.197 0.400 1 327 30 30 GLU H H 8.544 0.020 1 328 30 30 GLU HA H 5.294 0.020 1 329 30 30 GLU HB2 H 1.817 0.020 2 330 30 30 GLU HB3 H 1.966 0.020 2 331 30 30 GLU HG2 H 2.000 0.020 2 332 30 30 GLU HG3 H 1.885 0.020 2 333 30 30 GLU C C 174.273 0.400 1 334 30 30 GLU CA C 54.848 0.400 1 335 30 30 GLU CB C 32.243 0.400 1 336 30 30 GLU CG C 37.588 0.400 1 337 30 30 GLU N N 124.721 0.400 1 338 31 31 VAL H H 9.096 0.020 1 339 31 31 VAL HA H 5.281 0.020 1 340 31 31 VAL HB H 2.138 0.020 1 341 31 31 VAL HG1 H 0.887 0.020 2 342 31 31 VAL HG2 H 0.997 0.020 2 343 31 31 VAL C C 173.928 0.400 1 344 31 31 VAL CA C 58.401 0.400 1 345 31 31 VAL CB C 34.424 0.400 1 346 31 31 VAL CG1 C 22.823 0.400 1 347 31 31 VAL CG2 C 19.912 0.400 1 348 31 31 VAL N N 118.705 0.400 1 349 32 32 GLU H H 8.975 0.020 1 350 32 32 GLU HA H 4.900 0.020 1 351 32 32 GLU HB2 H 2.070 0.020 2 352 32 32 GLU HB3 H 1.591 0.020 2 353 32 32 GLU HG2 H 1.700 0.020 2 354 32 32 GLU HG3 H 1.932 0.020 2 355 32 32 GLU C C 173.415 0.400 1 356 32 32 GLU CA C 54.808 0.400 1 357 32 32 GLU CB C 33.288 0.400 1 358 32 32 GLU CG C 37.185 0.400 1 359 32 32 GLU N N 124.721 0.400 1 360 33 33 PHE H H 7.861 0.020 1 361 33 33 PHE HA H 4.938 0.020 1 362 33 33 PHE HB2 H 2.517 0.020 2 363 33 33 PHE HB3 H 1.485 0.020 2 364 33 33 PHE HD1 H 6.853 0.020 1 365 33 33 PHE HD2 H 6.853 0.020 1 366 33 33 PHE HE1 H 6.988 0.020 1 367 33 33 PHE HE2 H 6.988 0.020 1 368 33 33 PHE HZ H 7.316 0.020 1 369 33 33 PHE C C 174.217 0.400 1 370 33 33 PHE CA C 53.718 0.400 1 371 33 33 PHE CB C 38.217 0.400 1 372 33 33 PHE CD1 C 130.400 0.400 1 373 33 33 PHE CD2 C 130.548 0.400 1 374 33 33 PHE CE1 C 130.777 0.400 1 375 33 33 PHE CE2 C 130.835 0.400 1 376 33 33 PHE CZ C 129.275 0.400 1 377 33 33 PHE N N 126.361 0.400 1 378 34 34 ASP H H 8.208 0.020 1 379 34 34 ASP HA H 4.441 0.020 1 380 34 34 ASP HB2 H 2.415 0.020 2 381 34 34 ASP HB3 H 2.065 0.020 2 382 34 34 ASP C C 173.127 0.400 1 383 34 34 ASP CA C 52.628 0.400 1 384 34 34 ASP CB C 39.509 0.400 1 385 34 34 ASP N N 130.518 0.400 1 386 35 35 SER H H 7.019 0.020 1 387 35 35 SER HA H 4.208 0.020 1 388 35 35 SER HB2 H 2.750 0.020 2 389 35 35 SER HB3 H 2.254 0.020 2 390 35 35 SER HG H 5.887 0.020 1 391 35 35 SER C C 173.800 0.400 1 392 35 35 SER CA C 56.544 0.400 1 393 35 35 SER CB C 64.658 0.400 1 394 35 35 SER N N 115.807 0.400 1 395 36 36 THR H H 8.497 0.020 1 396 36 36 THR HA H 4.667 0.020 1 397 36 36 THR HB H 4.622 0.020 1 398 36 36 THR HG2 H 1.130 0.020 1 399 36 36 THR C C 173.800 0.400 1 400 36 36 THR CA C 60.745 0.400 1 401 36 36 THR CB C 68.894 0.400 1 402 36 36 THR CG2 C 21.440 0.400 1 403 36 36 THR N N 114.057 0.400 1 404 37 37 ASP H H 8.428 0.020 1 405 37 37 ASP HA H 4.738 0.020 1 406 37 37 ASP HB2 H 2.862 0.020 2 407 37 37 ASP HB3 H 2.509 0.020 2 408 37 37 ASP C C 175.211 0.400 1 409 37 37 ASP CA C 53.758 0.400 1 410 37 37 ASP CB C 42.537 0.400 1 411 37 37 ASP N N 125.486 0.400 1 412 38 38 ASP H H 8.746 0.020 1 413 38 38 ASP HA H 4.350 0.020 1 414 38 38 ASP HB2 H 2.805 0.020 2 415 38 38 ASP HB3 H 2.681 0.020 2 416 38 38 ASP C C 177.937 0.400 1 417 38 38 ASP CA C 57.835 0.400 1 418 38 38 ASP CB C 40.639 0.400 1 419 38 38 ASP N N 125.979 0.400 1 420 39 39 LYS H H 8.166 0.020 1 421 39 39 LYS HA H 4.246 0.020 1 422 39 39 LYS HB2 H 2.017 0.020 2 423 39 39 LYS HB3 H 1.982 0.020 2 424 39 39 LYS HG2 H 1.585 0.020 2 425 39 39 LYS HG3 H 1.504 0.020 2 426 39 39 LYS HD2 H 1.752 0.020 2 427 39 39 LYS HD3 H 1.748 0.020 2 428 39 39 LYS HE2 H 3.046 0.020 2 429 39 39 LYS HE3 H 3.048 0.020 2 430 39 39 LYS C C 179.316 0.400 1 431 39 39 LYS CA C 58.925 0.400 1 432 39 39 LYS CB C 31.484 0.400 1 433 39 39 LYS CG C 24.651 0.400 1 434 39 39 LYS CD C 28.647 0.400 1 435 39 39 LYS CE C 42.009 0.400 1 436 39 39 LYS N N 120.127 0.400 1 437 40 40 GLU H H 8.142 0.020 1 438 40 40 GLU HA H 4.234 0.020 1 439 40 40 GLU HB2 H 2.384 0.020 2 440 40 40 GLU HB3 H 2.408 0.020 2 441 40 40 GLU HG2 H 2.616 0.020 2 442 40 40 GLU HG3 H 2.392 0.020 2 443 40 40 GLU C C 179.990 0.400 1 444 40 40 GLU CA C 59.592 0.400 1 445 40 40 GLU CB C 29.898 0.400 1 446 40 40 GLU CG C 36.725 0.400 1 447 40 40 GLU N N 120.674 0.400 1 448 41 41 ILE H H 8.829 0.020 1 449 41 41 ILE HA H 3.917 0.020 1 450 41 41 ILE HB H 2.051 0.020 1 451 41 41 ILE HG12 H 1.252 0.020 2 452 41 41 ILE HG13 H 1.981 0.020 2 453 41 41 ILE HG2 H 1.266 0.020 1 454 41 41 ILE HD1 H 1.002 0.020 1 455 41 41 ILE C C 177.328 0.400 1 456 41 41 ILE CA C 66.647 0.400 1 457 41 41 ILE CB C 38.541 0.400 1 458 41 41 ILE CG1 C 29.097 0.400 1 459 41 41 ILE CG2 C 19.053 0.400 1 460 41 41 ILE CD1 C 14.039 0.400 1 461 41 41 ILE N N 121.166 0.400 1 462 42 42 GLU H H 8.098 0.020 1 463 42 42 GLU HA H 4.260 0.020 1 464 42 42 GLU HB2 H 2.230 0.020 2 465 42 42 GLU HB3 H 2.303 0.020 2 466 42 42 GLU HG2 H 2.563 0.020 2 467 42 42 GLU HG3 H 2.310 0.020 2 468 42 42 GLU C C 179.124 0.400 1 469 42 42 GLU CA C 59.450 0.400 1 470 42 42 GLU CB C 29.539 0.400 1 471 42 42 GLU CG C 36.466 0.400 1 472 42 42 GLU N N 119.691 0.400 1 473 43 43 GLU H H 7.781 0.020 1 474 43 43 GLU HA H 3.962 0.020 1 475 43 43 GLU HB2 H 2.084 0.020 2 476 43 43 GLU HB3 H 2.216 0.020 2 477 43 43 GLU HG2 H 2.220 0.020 2 478 43 43 GLU HG3 H 2.562 0.020 2 479 43 43 GLU C C 177.456 0.400 1 480 43 43 GLU CA C 59.491 0.400 1 481 43 43 GLU CB C 29.619 0.400 1 482 43 43 GLU CG C 36.667 0.400 1 483 43 43 GLU N N 119.033 0.400 1 484 44 44 PHE H H 8.235 0.020 1 485 44 44 PHE HA H 4.090 0.020 1 486 44 44 PHE HB2 H 3.109 0.020 2 487 44 44 PHE HB3 H 2.544 0.020 2 488 44 44 PHE HD1 H 6.904 0.020 1 489 44 44 PHE HD2 H 6.904 0.020 1 490 44 44 PHE HE1 H 6.977 0.020 1 491 44 44 PHE HE2 H 6.977 0.020 1 492 44 44 PHE HZ H 6.878 0.020 1 493 44 44 PHE C C 175.660 0.400 1 494 44 44 PHE CA C 60.459 0.400 1 495 44 44 PHE CB C 39.146 0.400 1 496 44 44 PHE CD1 C 131.636 0.400 1 497 44 44 PHE CD2 C 131.839 0.400 1 498 44 44 PHE CE1 C 130.925 0.400 1 499 44 44 PHE CE2 C 131.253 0.400 1 500 44 44 PHE CZ C 128.561 0.400 1 501 44 44 PHE N N 120.401 0.400 1 502 45 45 GLU H H 8.903 0.020 1 503 45 45 GLU HA H 3.135 0.020 1 504 45 45 GLU HB2 H 2.202 0.020 2 505 45 45 GLU HB3 H 2.020 0.020 2 506 45 45 GLU HG2 H 2.037 0.020 2 507 45 45 GLU HG3 H 1.986 0.020 2 508 45 45 GLU C C 177.713 0.400 1 509 45 45 GLU CA C 60.379 0.400 1 510 45 45 GLU CB C 29.821 0.400 1 511 45 45 GLU CG C 36.667 0.400 1 512 45 45 GLU N N 120.018 0.400 1 513 46 46 ARG H H 7.910 0.020 1 514 46 46 ARG HA H 3.980 0.020 1 515 46 46 ARG HB2 H 1.964 0.020 2 516 46 46 ARG HB3 H 1.966 0.020 2 517 46 46 ARG HG2 H 1.815 0.020 2 518 46 46 ARG HG3 H 1.632 0.020 2 519 46 46 ARG HD2 H 3.228 0.020 1 520 46 46 ARG HD3 H 3.227 0.020 1 521 46 46 ARG HE H 7.400 0.020 1 522 46 46 ARG C C 179.060 0.400 1 523 46 46 ARG CA C 59.288 0.400 1 524 46 46 ARG CB C 30.023 0.400 1 525 46 46 ARG CG C 26.953 0.400 1 526 46 46 ARG CD C 43.258 0.400 1 527 46 46 ARG N N 118.432 0.400 1 528 46 46 ARG NE N 84.902 0.400 1 529 47 47 ASP H H 8.527 0.020 1 530 47 47 ASP HA H 4.363 0.020 1 531 47 47 ASP HB2 H 2.499 0.020 2 532 47 47 ASP HB3 H 2.724 0.020 2 533 47 47 ASP C C 179.893 0.400 1 534 47 47 ASP CA C 57.634 0.400 1 535 47 47 ASP CB C 40.023 0.400 1 536 47 47 ASP N N 121.002 0.400 1 537 48 48 MET H H 8.306 0.020 1 538 48 48 MET HA H 4.213 0.020 1 539 48 48 MET HB2 H 1.700 0.020 2 540 48 48 MET HB3 H 1.351 0.020 2 541 48 48 MET HG2 H 1.743 0.020 2 542 48 48 MET HG3 H 1.631 0.020 2 543 48 48 MET HE H 1.744 0.020 1 544 48 48 MET C C 178.001 0.400 1 545 48 48 MET CA C 56.584 0.400 1 546 48 48 MET CB C 30.589 0.400 1 547 48 48 MET CG C 33.011 0.400 1 548 48 48 MET CE C 17.512 0.400 1 549 48 48 MET N N 121.166 0.400 1 550 49 49 GLU H H 8.386 0.020 1 551 49 49 GLU HA H 3.840 0.020 1 552 49 49 GLU HB2 H 2.222 0.020 2 553 49 49 GLU HB3 H 1.977 0.020 2 554 49 49 GLU HG2 H 2.159 0.020 2 555 49 49 GLU HG3 H 2.443 0.020 2 556 49 49 GLU C C 180.000 0.400 1 557 49 49 GLU CA C 59.531 0.400 1 558 49 49 GLU CB C 28.893 0.400 1 559 49 49 GLU CG C 36.667 0.400 1 560 49 49 GLU N N 120.729 0.400 1 561 50 50 ASP H H 8.306 0.020 1 562 50 50 ASP HA H 4.422 0.020 1 563 50 50 ASP HB2 H 2.813 0.020 2 564 50 50 ASP HB3 H 2.656 0.020 2 565 50 50 ASP C C 178.001 0.400 1 566 50 50 ASP CA C 57.513 0.400 1 567 50 50 ASP CB C 40.721 0.400 1 568 50 50 ASP N N 120.674 0.400 1 569 51 51 LEU H H 7.904 0.020 1 570 51 51 LEU HA H 4.091 0.020 1 571 51 51 LEU HB2 H 1.630 0.020 2 572 51 51 LEU HB3 H 1.937 0.020 2 573 51 51 LEU HG H 1.421 0.020 1 574 51 51 LEU HD1 H 0.940 0.020 2 575 51 51 LEU HD2 H 0.814 0.020 2 576 51 51 LEU C C 179.861 0.400 1 577 51 51 LEU CA C 58.037 0.400 1 578 51 51 LEU CB C 41.707 0.400 1 579 51 51 LEU CG C 27.055 0.400 1 580 51 51 LEU CD1 C 24.866 0.400 1 581 51 51 LEU CD2 C 26.449 0.400 1 582 51 51 LEU N N 122.205 0.400 1 583 52 52 ALA H H 8.485 0.020 1 584 52 52 ALA HA H 3.875 0.020 1 585 52 52 ALA HB H 1.435 0.020 1 586 52 52 ALA C C 179.156 0.400 1 587 52 52 ALA CA C 55.222 0.400 1 588 52 52 ALA CB C 17.915 0.400 1 589 52 52 ALA N N 123.901 0.400 1 590 53 53 LYS H H 8.091 0.020 1 591 53 53 LYS HA H 4.075 0.020 1 592 53 53 LYS HB2 H 1.990 0.020 1 593 53 53 LYS HB3 H 1.990 0.020 1 594 53 53 LYS HG2 H 1.458 0.020 2 595 53 53 LYS HG3 H 1.573 0.020 2 596 53 53 LYS HD2 H 1.719 0.020 2 597 53 53 LYS HD3 H 1.648 0.020 2 598 53 53 LYS HE2 H 2.972 0.020 1 599 53 53 LYS HE3 H 2.972 0.020 1 600 53 53 LYS C C 179.509 0.400 1 601 53 53 LYS CA C 59.248 0.400 1 602 53 53 LYS CB C 32.163 0.400 1 603 53 53 LYS CG C 24.910 0.400 1 604 53 53 LYS CD C 29.297 0.400 1 605 53 53 LYS CE C 41.956 0.400 1 606 53 53 LYS N N 118.268 0.400 1 607 54 54 LYS H H 8.225 0.020 1 608 54 54 LYS HA H 4.107 0.020 1 609 54 54 LYS HB2 H 1.995 0.020 2 610 54 54 LYS HB3 H 1.916 0.020 2 611 54 54 LYS HG2 H 1.567 0.020 2 612 54 54 LYS HG3 H 1.498 0.020 2 613 54 54 LYS HD2 H 1.630 0.020 1 614 54 54 LYS HD3 H 1.630 0.020 1 615 54 54 LYS HE2 H 2.942 0.020 2 616 54 54 LYS HE3 H 2.940 0.020 2 617 54 54 LYS C C 178.194 0.400 1 618 54 54 LYS CA C 59.047 0.400 1 619 54 54 LYS CB C 32.647 0.400 1 620 54 54 LYS CG C 25.306 0.400 1 621 54 54 LYS CD C 29.090 0.400 1 622 54 54 LYS CE C 41.780 0.400 1 623 54 54 LYS N N 118.486 0.400 1 624 55 55 THR H H 7.769 0.020 1 625 55 55 THR HA H 4.344 0.020 1 626 55 55 THR HB H 4.220 0.020 1 627 55 55 THR HG2 H 1.215 0.020 1 628 55 55 THR C C 175.692 0.400 1 629 55 55 THR CA C 62.115 0.400 1 630 55 55 THR CB C 70.753 0.400 1 631 55 55 THR CG2 C 21.959 0.400 1 632 55 55 THR N N 106.179 0.400 1 633 56 56 GLY H H 7.948 0.020 1 634 56 56 GLY HA2 H 3.884 0.020 2 635 56 56 GLY HA3 H 4.048 0.020 2 636 56 56 GLY C C 174.409 0.400 1 637 56 56 GLY CA C 46.250 0.400 1 638 56 56 GLY N N 111.541 0.400 1 639 57 57 VAL H H 7.653 0.020 1 640 57 57 VAL HA H 4.433 0.020 1 641 57 57 VAL HB H 2.054 0.020 1 642 57 57 VAL HG1 H 0.821 0.020 2 643 57 57 VAL HG2 H 0.810 0.020 2 644 57 57 VAL C C 174.345 0.400 1 645 57 57 VAL CA C 60.500 0.400 1 646 57 57 VAL CB C 33.293 0.400 1 647 57 57 VAL CG1 C 21.597 0.400 1 648 57 57 VAL CG2 C 19.912 0.400 1 649 57 57 VAL N N 116.026 0.400 1 650 58 58 GLN H H 8.488 0.020 1 651 58 58 GLN HA H 4.395 0.020 1 652 58 58 GLN HB2 H 2.050 0.020 2 653 58 58 GLN HB3 H 1.908 0.020 2 654 58 58 GLN HG2 H 2.430 0.020 2 655 58 58 GLN HG3 H 2.277 0.020 2 656 58 58 GLN HE21 H 7.564 0.020 2 657 58 58 GLN HE22 H 6.873 0.020 2 658 58 58 GLN C C 174.987 0.400 1 659 58 58 GLN CA C 55.212 0.400 1 660 58 58 GLN CB C 29.972 0.400 1 661 58 58 GLN CG C 34.192 0.400 1 662 58 58 GLN N N 121.604 0.400 1 663 58 58 GLN NE2 N 112.543 0.400 1 664 59 59 ILE H H 8.346 0.020 1 665 59 59 ILE HA H 5.391 0.020 1 666 59 59 ILE HB H 1.490 0.020 1 667 59 59 ILE HG12 H 0.861 0.020 2 668 59 59 ILE HG13 H 1.375 0.020 2 669 59 59 ILE HG2 H 0.813 0.020 1 670 59 59 ILE HD1 H 0.613 0.020 1 671 59 59 ILE C C 174.634 0.400 1 672 59 59 ILE CA C 57.957 0.400 1 673 59 59 ILE CB C 41.503 0.400 1 674 59 59 ILE CG1 C 27.229 0.400 1 675 59 59 ILE CG2 C 16.807 0.400 1 676 59 59 ILE CD1 C 13.986 0.400 1 677 59 59 ILE N N 118.104 0.400 1 678 60 60 GLN H H 8.721 0.020 1 679 60 60 GLN HA H 4.683 0.020 1 680 60 60 GLN HB2 H 2.028 0.020 2 681 60 60 GLN HB3 H 1.892 0.020 2 682 60 60 GLN HG2 H 2.264 0.020 2 683 60 60 GLN HG3 H 2.267 0.020 2 684 60 60 GLN HE21 H 6.820 0.020 2 685 60 60 GLN HE22 H 7.550 0.020 2 686 60 60 GLN C C 174.249 0.400 1 687 60 60 GLN CA C 54.203 0.400 1 688 60 60 GLN CB C 32.194 0.400 1 689 60 60 GLN CG C 33.720 0.400 1 690 60 60 GLN N N 123.736 0.400 1 691 60 60 GLN NE2 N 111.580 0.400 1 692 61 61 LYS H H 8.950 0.020 1 693 61 61 LYS HA H 4.893 0.020 1 694 61 61 LYS HB2 H 1.782 0.020 2 695 61 61 LYS HB3 H 1.484 0.020 2 696 61 61 LYS HG2 H 1.213 0.020 2 697 61 61 LYS HG3 H 1.337 0.020 2 698 61 61 LYS HD2 H 1.661 0.020 2 699 61 61 LYS HD3 H 1.663 0.020 2 700 61 61 LYS HE2 H 2.631 0.020 2 701 61 61 LYS HE3 H 2.968 0.020 2 702 61 61 LYS C C 175.404 0.400 1 703 61 61 LYS CA C 55.172 0.400 1 704 61 61 LYS CB C 34.874 0.400 1 705 61 61 LYS CG C 25.478 0.400 1 706 61 61 LYS CD C 29.955 0.400 1 707 61 61 LYS CE C 41.780 0.400 1 708 61 61 LYS N N 124.666 0.400 1 709 62 62 GLN H H 8.925 0.020 1 710 62 62 GLN HA H 4.599 0.020 1 711 62 62 GLN HB2 H 1.939 0.020 2 712 62 62 GLN HB3 H 1.900 0.020 2 713 62 62 GLN HG2 H 2.217 0.020 1 714 62 62 GLN HG3 H 2.216 0.020 1 715 62 62 GLN HE21 H 7.474 0.020 2 716 62 62 GLN HE22 H 6.815 0.020 2 717 62 62 GLN C C 173.255 0.400 1 718 62 62 GLN CA C 55.172 0.400 1 719 62 62 GLN CB C 32.123 0.400 1 720 62 62 GLN CG C 33.720 0.400 1 721 62 62 GLN N N 122.643 0.400 1 722 62 62 GLN NE2 N 111.438 0.400 1 723 63 63 TRP H H 8.925 0.020 1 724 63 63 TRP HA H 5.061 0.020 1 725 63 63 TRP HB2 H 3.257 0.020 2 726 63 63 TRP HB3 H 3.004 0.020 2 727 63 63 TRP HD1 H 7.192 0.020 1 728 63 63 TRP HE1 H 10.224 0.020 1 729 63 63 TRP HE3 H 7.357 0.020 1 730 63 63 TRP HZ2 H 7.543 0.020 1 731 63 63 TRP HZ3 H 7.020 0.020 1 732 63 63 TRP HH2 H 7.250 0.020 1 733 63 63 TRP C C 176.744 0.400 1 734 63 63 TRP CA C 57.149 0.400 1 735 63 63 TRP CB C 29.620 0.400 1 736 63 63 TRP CD1 C 126.160 0.400 1 737 63 63 TRP CE3 C 120.318 0.400 1 738 63 63 TRP CZ2 C 114.752 0.400 1 739 63 63 TRP CZ3 C 121.772 0.400 1 740 63 63 TRP CH2 C 125.017 0.400 1 741 63 63 TRP N N 126.361 0.400 1 742 63 63 TRP NE1 N 129.190 0.400 1 743 64 64 GLN H H 9.297 0.020 1 744 64 64 GLN HA H 4.641 0.020 1 745 64 64 GLN HB2 H 2.050 0.020 2 746 64 64 GLN HB3 H 1.869 0.020 2 747 64 64 GLN HG2 H 2.236 0.020 1 748 64 64 GLN HG3 H 2.236 0.020 1 749 64 64 GLN HE21 H 7.403 0.020 2 750 64 64 GLN HE22 H 6.794 0.020 2 751 64 64 GLN CA C 54.647 0.400 1 752 64 64 GLN CB C 29.620 0.400 1 753 64 64 GLN CG C 33.720 0.400 1 754 64 64 GLN N N 125.596 0.400 1 755 64 64 GLN NE2 N 111.294 0.400 1 756 65 65 GLY HA2 H 3.736 0.020 2 757 65 65 GLY HA3 H 3.974 0.020 2 758 65 65 GLY C C 174.185 0.400 1 759 65 65 GLY CA C 47.381 0.400 1 760 66 66 ASN H H 8.767 0.020 1 761 66 66 ASN HA H 4.706 0.020 1 762 66 66 ASN HB2 H 3.014 0.020 2 763 66 66 ASN HB3 H 3.018 0.020 2 764 66 66 ASN HD21 H 7.625 0.020 2 765 66 66 ASN HD22 H 6.889 0.020 2 766 66 66 ASN C C 173.255 0.400 1 767 66 66 ASN CA C 53.597 0.400 1 768 66 66 ASN CB C 38.137 0.400 1 769 66 66 ASN N N 120.619 0.400 1 770 66 66 ASN ND2 N 112.008 0.400 1 771 67 67 LYS H H 7.745 0.020 1 772 67 67 LYS HA H 4.917 0.020 1 773 67 67 LYS HB2 H 1.843 0.020 2 774 67 67 LYS HB3 H 1.769 0.020 2 775 67 67 LYS HG2 H 1.454 0.020 2 776 67 67 LYS HG3 H 1.403 0.020 2 777 67 67 LYS HD2 H 1.671 0.020 1 778 67 67 LYS HD3 H 1.671 0.020 1 779 67 67 LYS HE2 H 2.861 0.020 2 780 67 67 LYS HE3 H 2.857 0.020 2 781 67 67 LYS C C 174.057 0.400 1 782 67 67 LYS CA C 55.090 0.400 1 783 67 67 LYS CB C 34.867 0.400 1 784 67 67 LYS CG C 24.910 0.400 1 785 67 67 LYS CD C 29.162 0.400 1 786 67 67 LYS CE C 42.170 0.400 1 787 67 67 LYS N N 117.447 0.400 1 788 68 68 LEU H H 9.069 0.020 1 789 68 68 LEU HA H 3.920 0.020 1 790 68 68 LEU HB2 H 1.632 0.020 2 791 68 68 LEU HB3 H 0.259 0.020 2 792 68 68 LEU HG H 1.076 0.020 1 793 68 68 LEU HD1 H -0.173 0.020 2 794 68 68 LEU HD2 H 0.697 0.020 2 795 68 68 LEU C C 174.249 0.400 1 796 68 68 LEU CA C 54.345 0.400 1 797 68 68 LEU CB C 42.941 0.400 1 798 68 68 LEU CG C 26.967 0.400 1 799 68 68 LEU CD1 C 20.937 0.400 1 800 68 68 LEU CD2 C 26.910 0.400 1 801 68 68 LEU N N 126.252 0.400 1 802 69 69 ARG H H 8.506 0.020 1 803 69 69 ARG HA H 5.353 0.020 1 804 69 69 ARG HB2 H 1.749 0.020 2 805 69 69 ARG HB3 H 1.679 0.020 2 806 69 69 ARG HG2 H 1.414 0.020 2 807 69 69 ARG HG3 H 1.524 0.020 2 808 69 69 ARG HD2 H 3.036 0.020 2 809 69 69 ARG HD3 H 2.978 0.020 2 810 69 69 ARG HE H 7.598 0.020 1 811 69 69 ARG C C 174.955 0.400 1 812 69 69 ARG CA C 53.799 0.400 1 813 69 69 ARG CB C 32.930 0.400 1 814 69 69 ARG CG C 27.310 0.400 1 815 69 69 ARG CD C 43.957 0.400 1 816 69 69 ARG N N 124.666 0.400 1 817 69 69 ARG NE N 83.933 0.400 1 818 70 70 ILE H H 9.050 0.020 1 819 70 70 ILE HA H 4.865 0.020 1 820 70 70 ILE HB H 1.622 0.020 1 821 70 70 ILE HG12 H 1.463 0.020 2 822 70 70 ILE HG13 H 1.014 0.020 2 823 70 70 ILE HG2 H 0.685 0.020 1 824 70 70 ILE HD1 H 0.505 0.020 1 825 70 70 ILE C C 173.993 0.400 1 826 70 70 ILE CA C 59.168 0.400 1 827 70 70 ILE CB C 40.963 0.400 1 828 70 70 ILE CG1 C 28.002 0.400 1 829 70 70 ILE CG2 C 17.797 0.400 1 830 70 70 ILE CD1 C 13.205 0.400 1 831 70 70 ILE N N 121.986 0.400 1 832 71 71 ARG H H 9.042 0.020 1 833 71 71 ARG HA H 5.136 0.020 1 834 71 71 ARG HB2 H 1.788 0.020 2 835 71 71 ARG HB3 H 1.725 0.020 2 836 71 71 ARG HG2 H 1.395 0.020 2 837 71 71 ARG HG3 H 1.517 0.020 2 838 71 71 ARG HD2 H 3.096 0.020 2 839 71 71 ARG HD3 H 3.109 0.020 2 840 71 71 ARG C C 174.729 0.400 1 841 71 71 ARG CA C 54.526 0.400 1 842 71 71 ARG CB C 32.405 0.400 1 843 71 71 ARG CG C 27.737 0.400 1 844 71 71 ARG CD C 43.100 0.400 1 845 71 71 ARG N N 127.346 0.400 1 846 72 72 LEU H H 9.166 0.020 1 847 72 72 LEU HA H 5.010 0.020 1 848 72 72 LEU HB2 H 1.795 0.020 2 849 72 72 LEU HB3 H 1.320 0.020 2 850 72 72 LEU HG H 1.528 0.020 1 851 72 72 LEU HD1 H 0.847 0.020 2 852 72 72 LEU HD2 H 0.743 0.020 2 853 72 72 LEU C C 175.756 0.400 1 854 72 72 LEU CA C 53.960 0.400 1 855 72 72 LEU CB C 43.425 0.400 1 856 72 72 LEU CG C 27.198 0.400 1 857 72 72 LEU CD1 C 26.507 0.400 1 858 72 72 LEU CD2 C 25.039 0.400 1 859 72 72 LEU N N 125.651 0.400 1 860 73 73 LYS H H 8.265 0.020 1 861 73 73 LYS HA H 4.730 0.020 1 862 73 73 LYS HB2 H 1.828 0.020 2 863 73 73 LYS HB3 H 1.629 0.020 2 864 73 73 LYS HG2 H 1.346 0.020 2 865 73 73 LYS HG3 H 1.294 0.020 2 866 73 73 LYS HD2 H 1.553 0.020 1 867 73 73 LYS HD3 H 1.553 0.020 1 868 73 73 LYS HE2 H 2.859 0.020 2 869 73 73 LYS HE3 H 2.855 0.020 2 870 73 73 LYS C C 176.590 0.400 1 871 73 73 LYS CA C 54.284 0.400 1 872 73 73 LYS CB C 32.607 0.400 1 873 73 73 LYS CG C 24.540 0.400 1 874 73 73 LYS CD C 28.780 0.400 1 875 73 73 LYS CE C 41.902 0.400 1 876 73 73 LYS N N 123.682 0.400 1 877 74 74 GLY H H 8.626 0.020 1 878 74 74 GLY HA2 H 3.764 0.020 2 879 74 74 GLY HA3 H 4.031 0.020 2 880 74 74 GLY C C 173.768 0.400 1 881 74 74 GLY CA C 45.322 0.400 1 882 74 74 GLY N N 112.143 0.400 1 883 75 75 SER H H 8.489 0.020 1 884 75 75 SER HA H 4.408 0.020 1 885 75 75 SER HB2 H 3.830 0.020 2 886 75 75 SER HB3 H 3.916 0.020 2 887 75 75 SER C C 174.858 0.400 1 888 75 75 SER CA C 58.320 0.400 1 889 75 75 SER CB C 63.890 0.400 1 890 75 75 SER N N 115.151 0.400 1 891 76 76 LEU H H 8.184 0.020 1 892 76 76 LEU HA H 4.349 0.020 1 893 76 76 LEU HB2 H 1.648 0.020 2 894 76 76 LEU HB3 H 1.574 0.020 2 895 76 76 LEU HG H 1.630 0.020 1 896 76 76 LEU HD1 H 0.915 0.020 2 897 76 76 LEU HD2 H 0.857 0.020 2 898 76 76 LEU C C 177.167 0.400 1 899 76 76 LEU CA C 55.212 0.400 1 900 76 76 LEU CB C 42.053 0.400 1 901 76 76 LEU CG C 27.046 0.400 1 902 76 76 LEU CD1 C 24.911 0.400 1 903 76 76 LEU CD2 C 23.395 0.400 1 904 76 76 LEU N N 123.955 0.400 1 905 77 77 GLU H H 8.291 0.020 1 906 77 77 GLU HA H 4.162 0.020 1 907 77 77 GLU HB2 H 1.905 0.020 2 908 77 77 GLU HB3 H 1.859 0.020 2 909 77 77 GLU HG2 H 2.131 0.020 2 910 77 77 GLU HG3 H 2.201 0.020 2 911 77 77 GLU C C 173.864 0.400 1 912 77 77 GLU CA C 56.585 0.400 1 913 77 77 GLU CB C 29.902 0.400 1 914 77 77 GLU CG C 36.010 0.400 1 915 77 77 GLU N N 120.510 0.400 1 916 78 78 HIS HA H 4.402 0.020 1 917 78 78 HIS HB2 H 3.157 0.020 2 918 78 78 HIS HB3 H 3.021 0.020 2 919 78 78 HIS HD2 H 7.080 0.020 1 920 78 78 HIS HE1 H 8.080 0.020 1 921 78 78 HIS CA C 57.311 0.400 1 922 78 78 HIS CB C 30.589 0.400 1 923 79 79 HIS H H 7.973 0.020 1 924 79 79 HIS HA H 4.586 0.020 1 925 79 79 HIS HB2 H 3.122 0.020 2 926 79 79 HIS HB3 H 3.037 0.020 2 927 79 79 HIS CB C 30.589 0.400 1 928 79 79 HIS N N 125.705 0.400 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_NC5 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 _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 ARG H 5 ARG N -1.553 ? ? . . 3.200 DNH 7 ILE H 7 ILE N -6.917 ? ? . . 3.200 DNH 9 SER H 9 SER N -8.970 ? ? . . 3.200 DNH 10 GLN H 10 GLN N -9.212 ? ? . . 3.200 DNH 11 ASN H 11 ASN N 5.870 ? ? . . 3.200 DNH 12 LYS H 12 LYS N 18.451 ? ? . . 3.200 DNH 13 GLU H 13 GLU N 16.661 ? ? . . 3.200 DNH 14 GLU H 14 GLU N 16.225 ? ? . . 3.200 DNH 15 LEU H 15 LEU N 20.847 ? ? . . 3.200 DNH 16 LEU H 16 LEU N 18.367 ? ? . . 3.200 DNH 17 GLU H 17 GLU N 18.858 ? ? . . 3.200 DNH 19 ALA H 19 ALA N 20.957 ? ? . . 3.200 DNH 21 LYS H 21 LYS N 19.425 ? ? . . 3.200 DNH 22 PHE H 22 PHE N 20.158 ? ? . . 3.200 DNH 23 ILE H 23 ILE N 19.559 ? ? . . 3.200 DNH 24 SER H 24 SER N 18.200 ? ? . . 3.200 DNH 25 GLN H 25 GLN N 15.131 ? ? . . 3.200 DNH 26 GLY H 26 GLY N 9.497 ? ? . . 3.200 DNH 27 LEU H 27 LEU N 2.146 ? ? . . 3.200 DNH 29 LEU H 29 LEU N -9.031 ? ? . . 3.200 DNH 33 PHE H 33 PHE N -8.054 ? ? . . 3.200 DNH 34 ASP H 34 ASP N -9.019 ? ? . . 3.200 DNH 35 SER H 35 SER N 2.291 ? ? . . 3.200 DNH 37 ASP H 37 ASP N 2.056 ? ? . . 3.200 DNH 38 ASP H 38 ASP N 12.161 ? ? . . 3.200 DNH 40 GLU H 40 GLU N 7.925 ? ? . . 3.200 DNH 41 ILE H 41 ILE N 13.926 ? ? . . 3.200 DNH 42 GLU H 42 GLU N 20.530 ? ? . . 3.200 DNH 43 GLU H 43 GLU N 14.179 ? ? . . 3.200 DNH 45 GLU H 45 GLU N 17.847 ? ? . . 3.200 DNH 46 ARG H 46 ARG N 20.503 ? ? . . 3.200 DNH 47 ASP H 47 ASP N 15.118 ? ? . . 3.200 DNH 48 MET H 48 MET N 12.281 ? ? . . 3.200 DNH 49 GLU H 49 GLU N 20.405 ? ? . . 3.200 DNH 51 LEU H 51 LEU N 10.874 ? ? . . 3.200 DNH 52 ALA H 52 ALA N 13.990 ? ? . . 3.200 DNH 53 LYS H 53 LYS N 20.913 ? ? . . 3.200 DNH 54 LYS H 54 LYS N 15.454 ? ? . . 3.200 DNH 56 GLY H 56 GLY N 15.159 ? ? . . 3.200 DNH 57 VAL H 57 VAL N 10.553 ? ? . . 3.200 DNH 58 GLN H 58 GLN N 6.123 ? ? . . 3.200 DNH 59 ILE H 59 ILE N -6.589 ? ? . . 3.200 DNH 60 GLN H 60 GLN N -8.589 ? ? . . 3.200 DNH 61 LYS H 61 LYS N -7.807 ? ? . . 3.200 DNH 62 GLN H 62 GLN N -8.899 ? ? . . 3.200 DNH 63 TRP H 63 TRP N -6.912 ? ? . . 3.200 DNH 64 GLN H 64 GLN N -4.922 ? ? . . 3.200 DNH 66 ASN H 66 ASN N -0.948 ? ? . . 3.200 DNH 67 LYS H 67 LYS N -2.097 ? ? . . 3.200 DNH 68 LEU H 68 LEU N 2.011 ? ? . . 3.200 DNH 70 ILE H 70 ILE N -7.589 ? ? . . 3.200 DNH 71 ARG H 71 ARG N -10.208 ? ? . . 3.200 DNH 72 LEU H 72 LEU N -8.218 ? ? . . 3.200 DNH 73 LYS H 73 LYS N -5.993 ? ? . . 3.200 DNH 74 GLY H 74 GLY N -1.958 ? ? . . 3.200 DNH 75 SER H 75 SER N -0.600 ? ? . . 3.200 DNH 76 LEU H 76 LEU N 2.361 ? ? . . 3.200 DNH 78 HIS H 78 HIS N -1.193 ? ? . . 3.200 stop_ _Details 'alignment media are Peg (1) and Phage (2),Magnitude 11.000, Rhombicity 0.067, ORI residue number 90' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.520 _Text_data_format . _Text_data . save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_NC5 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 _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 ARG H 5 ARG N 5.450 ? ? . . 4.500 DNH 6 THR H 6 THR N -7.388 ? ? . . 4.500 DNH 7 ILE H 7 ILE N 4.468 ? ? . . 4.500 DNH 8 THR H 8 THR N -3.570 ? ? . . 4.500 DNH 9 SER H 9 SER N 6.031 ? ? . . 4.500 DNH 10 GLN H 10 GLN N 4.059 ? ? . . 4.500 DNH 11 ASN H 11 ASN N -10.698 ? ? . . 4.500 DNH 12 LYS H 12 LYS N 7.277 ? ? . . 4.500 DNH 13 GLU H 13 GLU N 19.426 ? ? . . 4.500 DNH 14 GLU H 14 GLU N 23.432 ? ? . . 4.500 DNH 15 LEU H 15 LEU N 16.206 ? ? . . 4.500 DNH 16 LEU H 16 LEU N 11.460 ? ? . . 4.500 DNH 17 GLU H 17 GLU N 22.970 ? ? . . 4.500 DNH 18 ILE H 18 ILE N 23.811 ? ? . . 4.500 DNH 19 ALA H 19 ALA N 12.581 ? ? . . 4.500 DNH 21 LYS H 21 LYS N 26.237 ? ? . . 4.500 DNH 22 PHE H 22 PHE N 18.478 ? ? . . 4.500 DNH 23 ILE H 23 ILE N 7.517 ? ? . . 4.500 DNH 24 SER H 24 SER N 19.860 ? ? . . 4.500 DNH 25 GLN H 25 GLN N 22.188 ? ? . . 4.500 DNH 26 GLY H 26 GLY N -16.813 ? ? . . 4.500 DNH 27 LEU H 27 LEU N -17.543 ? ? . . 4.500 DNH 29 LEU H 29 LEU N -1.195 ? ? . . 4.500 DNH 33 PHE H 33 PHE N 6.655 ? ? . . 4.500 DNH 34 ASP H 34 ASP N 6.593 ? ? . . 4.500 DNH 35 SER H 35 SER N 4.487 ? ? . . 4.500 DNH 37 ASP H 37 ASP N 10.518 ? ? . . 4.500 DNH 38 ASP H 38 ASP N 22.924 ? ? . . 4.500 DNH 40 GLU H 40 GLU N 19.272 ? ? . . 4.500 DNH 42 GLU H 42 GLU N 21.467 ? ? . . 4.500 DNH 43 GLU H 43 GLU N 25.038 ? ? . . 4.500 DNH 44 PHE H 44 PHE N 19.036 ? ? . . 4.500 DNH 45 GLU H 45 GLU N 24.153 ? ? . . 4.500 DNH 46 ARG H 46 ARG N 24.379 ? ? . . 4.500 DNH 47 ASP H 47 ASP N 27.028 ? ? . . 4.500 DNH 48 MET H 48 MET N 24.340 ? ? . . 4.500 DNH 49 GLU H 49 GLU N 23.455 ? ? . . 4.500 DNH 51 LEU H 51 LEU N 22.331 ? ? . . 4.500 DNH 52 ALA H 52 ALA N 24.714 ? ? . . 4.500 DNH 53 LYS H 53 LYS N 24.242 ? ? . . 4.500 DNH 54 LYS H 54 LYS N 25.946 ? ? . . 4.500 DNH 56 GLY H 56 GLY N 4.541 ? ? . . 4.500 DNH 57 VAL H 57 VAL N -5.356 ? ? . . 4.500 DNH 58 GLN H 58 GLN N -7.761 ? ? . . 4.500 DNH 60 GLN H 60 GLN N 5.389 ? ? . . 4.500 DNH 62 GLN H 62 GLN N 2.604 ? ? . . 4.500 DNH 63 TRP H 63 TRP N 3.951 ? ? . . 4.500 DNH 64 GLN H 64 GLN N -13.158 ? ? . . 4.500 DNH 67 LYS H 67 LYS N -20.533 ? ? . . 4.500 DNH 68 LEU H 68 LEU N -6.987 ? ? . . 4.500 DNH 70 ILE H 70 ILE N 7.166 ? ? . . 4.500 DNH 71 ARG H 71 ARG N 3.784 ? ? . . 4.500 DNH 72 LEU H 72 LEU N -1.422 ? ? . . 4.500 DNH 73 LYS H 73 LYS N -11.654 ? ? . . 4.500 DNH 74 GLY H 74 GLY N -2.824 ? ? . . 4.500 DNH 75 SER H 75 SER N 2.533 ? ? . . 4.500 DNH 76 LEU H 76 LEU N 3.590 ? ? . . 4.500 DNH 78 HIS H 78 HIS N -1.177 ? ? . . 4.500 stop_ _Details 'alignment media are Peg (1) and Phage (2),Magnitude -14.651, Rhombicity 0.479, ORI residue number 96' _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.520 _Text_data_format . _Text_data . save_