data_15088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Northeast Structural Genomics Consortium Target ER411 ; _BMRB_accession_number 15088 _BMRB_flat_file_name bmr15088.str _Entry_type original _Submission_date 2006-12-29 _Accession_date 2006-12-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'E. Coli Hypothetical protein yfjz' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tian Fang . . 2 Prestegard Jim . . 3 Zhao Li . . 4 Jiang Mei . . 5 Cunningham Kellie . . 6 Ma Li-Chung . . 7 Xiao Rong . . 8 Liu Jinfeng . . 9 Baran Michael . . 10 Swapna G.V.T. . . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 Monteline Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 287 "15N chemical shifts" 98 "residual dipolar couplings" 249 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-23 update BMRB 'added time domain data' 2007-02-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of E.Coli hypothetical protein YFJZ' _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 Tian Fang . . 2 Prestegard Jim . . 3 Monteline Gaetano T. . stop_ _Journal_abbreviation . _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 ER411 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ER411 $ER411 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_ER411 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ER411 _Molecular_mass 11754.372 _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MSNTTWGLQRDITPRLGARL VQEGNQLHYLADRASITGKF SDAECPKLDVVFPHFISQIE SMLTTGELNPRHAQCVTLYH NGFTCEADTLGSCGYVYIAV YPTQRLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 THR 5 THR 6 TRP 7 GLY 8 LEU 9 GLN 10 ARG 11 ASP 12 ILE 13 THR 14 PRO 15 ARG 16 LEU 17 GLY 18 ALA 19 ARG 20 LEU 21 VAL 22 GLN 23 GLU 24 GLY 25 ASN 26 GLN 27 LEU 28 HIS 29 TYR 30 LEU 31 ALA 32 ASP 33 ARG 34 ALA 35 SER 36 ILE 37 THR 38 GLY 39 LYS 40 PHE 41 SER 42 ASP 43 ALA 44 GLU 45 CYS 46 PRO 47 LYS 48 LEU 49 ASP 50 VAL 51 VAL 52 PHE 53 PRO 54 HIS 55 PHE 56 ILE 57 SER 58 GLN 59 ILE 60 GLU 61 SER 62 MET 63 LEU 64 THR 65 THR 66 GLY 67 GLU 68 LEU 69 ASN 70 PRO 71 ARG 72 HIS 73 ALA 74 GLN 75 CYS 76 VAL 77 THR 78 LEU 79 TYR 80 HIS 81 ASN 82 GLY 83 PHE 84 THR 85 CYS 86 GLU 87 ALA 88 ASP 89 THR 90 LEU 91 GLY 92 SER 93 CYS 94 GLY 95 TYR 96 VAL 97 TYR 98 ILE 99 ALA 100 VAL 101 TYR 102 PRO 103 THR 104 GLN 105 ARG 106 LEU 107 GLU 108 HIS 109 HIS 110 HIS 111 HIS 112 HIS 113 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 2EA9 "Crystal Structure Of A Hypothetical Protein Jw2626 From E.Coli" 92.92 105 100.00 100.00 2.01e-72 PDB 2JN7 "Northeast Structural Genomics Consortium Target Er411" 100.00 113 100.00 100.00 1.03e-78 DBJ BAA16513 "antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" 92.92 105 100.00 100.00 2.01e-72 DBJ BAJ44421 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli DH1]" 92.92 105 100.00 100.00 2.01e-72 EMBL CDJ74165 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli str. K-12 substr. MC4100]" 92.92 105 100.00 100.00 2.01e-72 EMBL CDY60737 "CP4-57 prophage; predicted antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli]" 92.92 105 100.00 100.00 2.01e-72 EMBL CDZ21454 "CP4-57 prophage; predicted antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli]" 92.92 105 100.00 100.00 2.01e-72 EMBL CQR82105 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli K-12]" 92.92 105 100.00 100.00 2.01e-72 EMBL CUH56935 "CP4-57 prophage [Escherichia coli KRX]" 92.92 105 100.00 100.00 2.01e-72 GB AAA79813 "ORF_o105 [Escherichia coli str. K-12 substr. MG1655]" 92.92 105 100.00 100.00 2.01e-72 GB AAC75693 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 92.92 105 100.00 100.00 2.01e-72 GB ACB03787 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli str. K-12 substr. DH10B]" 92.92 105 100.00 100.00 2.01e-72 GB ACR62618 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli BW2952]" 92.92 105 100.00 100.00 2.01e-72 GB ACX38708 "YagBYeeUYfjZ family protein [Escherichia coli DH1]" 92.92 105 100.00 100.00 2.01e-72 REF NP_417132 "CP4-57 prophage; antitoxin of the YpjF-YfjZ toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" 92.92 105 100.00 100.00 2.01e-72 REF WP_000072689 "antitoxin [Escherichia coli]" 92.92 105 99.05 99.05 1.58e-71 REF WP_000072690 "hypothetical protein [Escherichia coli]" 92.92 105 100.00 100.00 2.01e-72 REF WP_001698961 "antitoxin, partial [Escherichia coli]" 66.37 75 100.00 100.00 4.56e-48 REF WP_047666283 "antitoxin, partial [Escherichia coli]" 80.53 91 100.00 100.00 1.39e-60 SP P52141 "RecName: Full=Putative antitoxin YfjZ" 92.92 105 100.00 100.00 2.01e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ER411 'E. coli' 562 Bacteria . Escherichia coli 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 $ER411 'recombinant technology' . Escherichia coli . pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N ER411, 1.1 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER411 1.1 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N ER411,0.5 mM in phage (5mg/ml)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER411 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium azide' 0.02 % 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' 'Pf1 phage' 5 mg 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2004 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.15 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(aliph)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aliph)' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_(arom)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (arom)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ER411 _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 ASN HA H 4.740 0.06 1 2 3 3 ASN HB2 H 2.707 0.06 2 3 3 3 ASN HB3 H 2.707 0.06 2 4 3 3 ASN CA C 52.719 0.5 1 5 3 3 ASN CB C 38.344 0.5 1 6 4 4 THR H H 8.142 0.03 1 7 4 4 THR HA H 4.059 0.06 1 8 4 4 THR HB H 3.790 0.06 1 9 4 4 THR HG2 H 0.608 0.06 1 10 4 4 THR CA C 61.542 0.5 1 11 4 4 THR CB C 69.257 0.5 1 12 4 4 THR CG2 C 20.547 0.5 1 13 4 4 THR N N 116.100 0.2 1 14 5 5 THR H H 7.898 0.03 1 15 5 5 THR HA H 4.167 0.06 1 16 5 5 THR HB H 3.920 0.06 1 17 5 5 THR HG2 H 0.975 0.06 1 18 5 5 THR CA C 60.219 0.5 1 19 5 5 THR CB C 69.457 0.5 1 20 5 5 THR CG2 C 21.040 0.5 1 21 5 5 THR N N 117.796 0.2 1 22 6 6 TRP H H 8.248 0.03 1 23 6 6 TRP HA H 4.608 0.06 1 24 6 6 TRP HB2 H 2.986 0.06 2 25 6 6 TRP HB3 H 2.626 0.06 2 26 6 6 TRP HD1 H 6.870 0.06 1 27 6 6 TRP HE1 H 10.003 0.06 1 28 6 6 TRP HE3 H 7.488 0.06 1 29 6 6 TRP HH2 H 7.090 0.06 1 30 6 6 TRP HZ2 H 7.443 0.06 1 31 6 6 TRP HZ3 H 6.863 0.06 1 32 6 6 TRP CA C 55.971 0.5 1 33 6 6 TRP CB C 32.251 0.5 1 34 6 6 TRP CD1 C 127.752 0.5 1 35 6 6 TRP CE3 C 120.096 0.5 1 36 6 6 TRP CH2 C 124.338 0.5 1 37 6 6 TRP CZ2 C 114.979 0.5 1 38 6 6 TRP CZ3 C 121.307 0.5 1 39 6 6 TRP N N 123.584 0.2 1 40 6 6 TRP NE1 N 129.484 0.2 1 41 7 7 GLY H H 8.590 0.03 1 42 7 7 GLY HA2 H 4.668 0.06 2 43 7 7 GLY HA3 H 3.904 0.06 2 44 7 7 GLY CA C 44.451 0.5 1 45 7 7 GLY N N 103.966 0.2 1 46 8 8 LEU H H 6.805 0.03 1 47 8 8 LEU HA H 4.204 0.06 1 48 8 8 LEU HB2 H 1.249 0.06 2 49 8 8 LEU HB3 H 1.249 0.06 2 50 8 8 LEU HD1 H 0.817 0.06 2 51 8 8 LEU HD2 H 0.817 0.06 2 52 8 8 LEU CA C 53.799 0.5 1 53 8 8 LEU CB C 42.762 0.5 1 54 8 8 LEU N N 119.119 0.2 1 55 9 9 GLN H H 9.078 0.03 1 56 9 9 GLN HA H 4.105 0.06 1 57 9 9 GLN HB2 H 1.869 0.06 2 58 9 9 GLN HB3 H 1.869 0.06 2 59 9 9 GLN HG2 H 2.196 0.06 2 60 9 9 GLN HG3 H 2.196 0.06 2 61 9 9 GLN CA C 55.604 0.5 1 62 9 9 GLN CB C 26.867 0.5 1 63 9 9 GLN N N 124.351 0.2 1 64 10 10 ARG H H 6.912 0.03 1 65 10 10 ARG HA H 4.536 0.06 1 66 10 10 ARG HB2 H 1.626 0.06 2 67 10 10 ARG HB3 H 1.522 0.06 2 68 10 10 ARG HD2 H 2.975 0.06 2 69 10 10 ARG HD3 H 2.975 0.06 2 70 10 10 ARG HG2 H 1.149 0.06 2 71 10 10 ARG HG3 H 1.149 0.06 2 72 10 10 ARG CA C 51.817 0.5 1 73 10 10 ARG CB C 34.485 0.5 1 74 10 10 ARG CD C 41.565 0.5 1 75 10 10 ARG N N 125.940 0.2 1 76 11 11 ASP H H 8.544 0.03 1 77 11 11 ASP HA H 4.633 0.06 1 78 11 11 ASP HB2 H 2.346 0.06 2 79 11 11 ASP HB3 H 2.591 0.06 2 80 11 11 ASP CA C 52.853 0.5 1 81 11 11 ASP CB C 39.641 0.5 1 82 11 11 ASP N N 121.026 0.2 1 83 12 12 ILE H H 6.828 0.03 1 84 12 12 ILE HA H 3.890 0.06 1 85 12 12 ILE HB H 0.748 0.06 1 86 12 12 ILE HD1 H 0.223 0.06 1 87 12 12 ILE HG12 H 0.944 0.06 2 88 12 12 ILE HG13 H 0.944 0.06 2 89 12 12 ILE HG2 H 0.153 0.06 1 90 12 12 ILE CA C 60.042 0.5 1 91 12 12 ILE CB C 40.957 0.5 1 92 12 12 ILE CD1 C 12.675 0.5 1 93 12 12 ILE CG1 C 27.260 0.5 1 94 12 12 ILE CG2 C 16.057 0.5 1 95 12 12 ILE N N 120.620 0.2 1 96 13 13 THR H H 7.910 0.03 1 97 13 13 THR HA H 4.330 0.06 1 98 13 13 THR HB H 3.828 0.06 1 99 13 13 THR HG2 H 0.967 0.06 1 100 13 13 THR CB C 70.524 0.5 1 101 13 13 THR N N 118.106 0.2 1 102 14 14 PRO HA H 4.884 0.06 1 103 14 14 PRO HB2 H 1.542 0.06 2 104 14 14 PRO HD2 H 3.230 0.06 2 105 14 14 PRO HD3 H 3.498 0.06 2 106 14 14 PRO HG2 H 1.206 0.06 2 107 14 14 PRO HG3 H 1.206 0.06 2 108 14 14 PRO CA C 61.777 0.5 1 109 14 14 PRO CB C 33.621 0.5 1 110 14 14 PRO CD C 49.030 0.5 1 111 15 15 ARG H H 8.312 0.03 1 112 15 15 ARG HA H 5.484 0.06 1 113 15 15 ARG HB2 H 1.748 0.06 2 114 15 15 ARG HB3 H 1.748 0.06 2 115 15 15 ARG HD2 H 2.907 0.06 2 116 15 15 ARG HD3 H 2.907 0.06 2 117 15 15 ARG CA C 54.493 0.5 1 118 15 15 ARG CB C 33.621 0.5 1 119 15 15 ARG N N 111.571 0.2 1 120 16 16 LEU H H 9.729 0.03 1 121 16 16 LEU HA H 5.329 0.06 1 122 16 16 LEU HB2 H 1.769 0.06 2 123 16 16 LEU HB3 H 1.467 0.06 2 124 16 16 LEU HD1 H 0.433 0.06 2 125 16 16 LEU HD2 H 0.728 0.06 2 126 16 16 LEU CA C 53.650 0.5 1 127 16 16 LEU CB C 44.521 0.5 1 128 16 16 LEU CD1 C 24.869 0.5 2 129 16 16 LEU CD2 C 24.316 0.5 2 130 16 16 LEU N N 125.998 0.2 1 131 17 17 GLY H H 9.504 0.03 1 132 17 17 GLY HA2 H 5.346 0.06 2 133 17 17 GLY HA3 H 4.211 0.06 2 134 17 17 GLY CA C 43.759 0.5 1 135 17 17 GLY N N 114.627 0.2 1 136 18 18 ALA H H 7.733 0.03 1 137 18 18 ALA HA H 5.244 0.06 1 138 18 18 ALA HB H 1.517 0.06 1 139 18 18 ALA CA C 51.532 0.5 1 140 18 18 ALA CB C 22.204 0.5 1 141 18 18 ALA N N 119.712 0.2 1 142 19 19 ARG H H 8.363 0.03 1 143 19 19 ARG HA H 4.632 0.06 1 144 19 19 ARG HB2 H 1.888 0.06 2 145 19 19 ARG HB3 H 1.888 0.06 2 146 19 19 ARG CA C 54.915 0.5 1 147 19 19 ARG CB C 31.971 0.5 1 148 19 19 ARG N N 122.423 0.2 1 149 20 20 LEU H H 9.540 0.03 1 150 20 20 LEU HA H 4.703 0.06 1 151 20 20 LEU HB2 H 1.216 0.06 2 152 20 20 LEU HB3 H 1.739 0.06 2 153 20 20 LEU HD1 H 0.928 0.06 2 154 20 20 LEU HD2 H 0.702 0.06 2 155 20 20 LEU CA C 54.103 0.5 1 156 20 20 LEU CB C 42.688 0.5 1 157 20 20 LEU CD1 C 23.911 0.5 2 158 20 20 LEU CD2 C 27.128 0.5 2 159 20 20 LEU N N 130.686 0.2 1 160 21 21 VAL H H 8.352 0.03 1 161 21 21 VAL HA H 4.346 0.06 1 162 21 21 VAL HB H 1.928 0.06 1 163 21 21 VAL HG1 H 1.050 0.06 2 164 21 21 VAL HG2 H 0.886 0.06 2 165 21 21 VAL CA C 61.817 0.5 1 166 21 21 VAL CB C 33.976 0.5 1 167 21 21 VAL CG1 C 22.241 0.5 2 168 21 21 VAL CG2 C 20.420 0.5 2 169 21 21 VAL N N 120.930 0.2 1 170 22 22 GLN H H 8.319 0.03 1 171 22 22 GLN HA H 4.646 0.06 1 172 22 22 GLN HB2 H 1.757 0.06 2 173 22 22 GLN HB3 H 1.757 0.06 2 174 22 22 GLN HG2 H 2.019 0.06 2 175 22 22 GLN HG3 H 2.019 0.06 2 176 22 22 GLN CA C 54.818 0.5 1 177 22 22 GLN CB C 29.251 0.5 1 178 22 22 GLN N N 127.936 0.2 1 179 23 23 GLU H H 8.667 0.03 1 180 23 23 GLU HA H 4.370 0.06 1 181 23 23 GLU HB2 H 1.940 0.06 2 182 23 23 GLU HB3 H 1.840 0.06 2 183 23 23 GLU CA C 54.495 0.5 1 184 23 23 GLU CB C 30.618 0.5 1 185 23 23 GLU N N 129.097 0.2 1 186 24 24 GLY H H 8.949 0.03 1 187 24 24 GLY HA2 H 3.879 0.06 2 188 24 24 GLY HA3 H 3.543 0.06 2 189 24 24 GLY CA C 46.645 0.5 1 190 24 24 GLY N N 117.894 0.2 1 191 25 25 ASN H H 8.747 0.03 1 192 25 25 ASN HA H 4.700 0.06 1 193 25 25 ASN HB2 H 2.603 0.06 2 194 25 25 ASN HB3 H 2.603 0.06 2 195 25 25 ASN CA C 52.331 0.5 1 196 25 25 ASN CB C 37.827 0.5 1 197 25 25 ASN N N 124.981 0.2 1 198 26 26 GLN H H 7.811 0.03 1 199 26 26 GLN HA H 4.498 0.06 1 200 26 26 GLN HB2 H 1.927 0.06 2 201 26 26 GLN HB3 H 1.810 0.06 2 202 26 26 GLN HG2 H 2.206 0.06 2 203 26 26 GLN HG3 H 2.127 0.06 2 204 26 26 GLN CA C 53.969 0.5 1 205 26 26 GLN CB C 31.577 0.5 1 206 26 26 GLN CG C 33.790 0.5 1 207 26 26 GLN N N 117.634 0.2 1 208 27 27 LEU H H 9.306 0.03 1 209 27 27 LEU HA H 4.973 0.06 1 210 27 27 LEU HB2 H 1.062 0.06 2 211 27 27 LEU HB3 H 1.409 0.06 2 212 27 27 LEU HD1 H 0.576 0.06 2 213 27 27 LEU HD2 H 0.576 0.06 2 214 27 27 LEU CA C 52.106 0.5 1 215 27 27 LEU CB C 44.645 0.5 1 216 27 27 LEU CD1 C 23.869 0.5 2 217 27 27 LEU CD2 C 23.869 0.5 2 218 27 27 LEU N N 121.896 0.2 1 219 28 28 HIS H H 8.998 0.03 1 220 28 28 HIS HA H 4.860 0.06 1 221 28 28 HIS HB2 H 2.925 0.06 2 222 28 28 HIS HB3 H 2.883 0.06 2 223 28 28 HIS CA C 53.461 0.5 1 224 28 28 HIS CB C 30.884 0.5 1 225 28 28 HIS N N 119.141 0.2 1 226 29 29 TYR H H 8.811 0.03 1 227 29 29 TYR HA H 4.571 0.06 1 228 29 29 TYR HB2 H 2.690 0.06 2 229 29 29 TYR HB3 H 2.807 0.06 2 230 29 29 TYR HD1 H 6.876 0.06 3 231 29 29 TYR HD2 H 6.876 0.06 3 232 29 29 TYR HE1 H 6.460 0.06 3 233 29 29 TYR HE2 H 6.460 0.06 3 234 29 29 TYR CA C 56.308 0.5 1 235 29 29 TYR CB C 38.935 0.5 1 236 29 29 TYR CD1 C 132.984 0.5 3 237 29 29 TYR CD2 C 132.984 0.5 3 238 29 29 TYR CE1 C 117.514 0.5 3 239 29 29 TYR CE2 C 117.514 0.5 3 240 29 29 TYR N N 124.729 0.2 1 241 30 30 LEU H H 8.677 0.03 1 242 30 30 LEU HA H 4.275 0.06 1 243 30 30 LEU HB2 H 1.142 0.06 2 244 30 30 LEU HB3 H 1.389 0.06 2 245 30 30 LEU HD1 H 0.727 0.06 2 246 30 30 LEU HD2 H 0.727 0.06 2 247 30 30 LEU CA C 52.463 0.5 1 248 30 30 LEU CB C 42.668 0.5 1 249 30 30 LEU CD1 C 23.839 0.5 2 250 30 30 LEU CD2 C 23.839 0.5 2 251 30 30 LEU N N 131.620 0.2 1 252 31 31 ALA H H 8.503 0.03 1 253 31 31 ALA HA H 3.606 0.06 1 254 31 31 ALA HB H 1.295 0.06 1 255 31 31 ALA CA C 54.068 0.5 1 256 31 31 ALA CB C 17.576 0.5 1 257 31 31 ALA N N 128.548 0.2 1 258 32 32 ASP H H 8.102 0.03 1 259 32 32 ASP HA H 4.531 0.06 1 260 32 32 ASP HB2 H 2.487 0.06 2 261 32 32 ASP HB3 H 2.660 0.06 2 262 32 32 ASP CA C 53.266 0.5 1 263 32 32 ASP CB C 38.572 0.5 1 264 32 32 ASP N N 111.569 0.2 1 265 33 33 ARG H H 7.346 0.03 1 266 33 33 ARG HA H 2.688 0.06 1 267 33 33 ARG HB2 H 1.233 0.06 2 268 33 33 ARG HB3 H 1.046 0.06 2 269 33 33 ARG HG2 H 0.804 0.06 2 270 33 33 ARG HG3 H 0.804 0.06 2 271 33 33 ARG CA C 51.257 0.5 1 272 33 33 ARG CB C 28.426 0.5 1 273 33 33 ARG N N 122.483 0.2 1 274 34 34 ALA H H 6.661 0.03 1 275 34 34 ALA HA H 5.275 0.06 1 276 34 34 ALA HB H 1.456 0.06 1 277 34 34 ALA CA C 50.673 0.5 1 278 34 34 ALA CB C 23.479 0.5 1 279 34 34 ALA N N 120.854 0.2 1 280 35 35 SER H H 9.494 0.03 1 281 35 35 SER HA H 4.962 0.06 1 282 35 35 SER HB2 H 3.899 0.06 2 283 35 35 SER HB3 H 4.079 0.06 2 284 35 35 SER CA C 57.438 0.5 1 285 35 35 SER CB C 66.260 0.5 1 286 35 35 SER N N 114.094 0.2 1 287 36 36 ILE H H 8.989 0.03 1 288 36 36 ILE HA H 5.199 0.06 1 289 36 36 ILE HB H 1.831 0.06 1 290 36 36 ILE HD1 H 0.993 0.06 1 291 36 36 ILE HG12 H 1.143 0.06 2 292 36 36 ILE HG13 H 1.143 0.06 2 293 36 36 ILE HG2 H 0.978 0.06 1 294 36 36 ILE CA C 59.982 0.5 1 295 36 36 ILE CB C 39.235 0.5 1 296 36 36 ILE CD1 C 12.588 0.5 1 297 36 36 ILE CG1 C 28.820 0.5 1 298 36 36 ILE CG2 C 16.738 0.5 1 299 36 36 ILE N N 125.993 0.2 1 300 37 37 THR H H 9.107 0.03 1 301 37 37 THR HA H 4.478 0.06 1 302 37 37 THR HB H 3.821 0.06 1 303 37 37 THR HG2 H 1.197 0.06 1 304 37 37 THR CA C 62.063 0.5 1 305 37 37 THR CB C 69.419 0.5 1 306 37 37 THR N N 126.763 0.2 1 307 38 38 GLY H H 8.546 0.03 1 308 38 38 GLY HA2 H 3.556 0.06 2 309 38 38 GLY HA3 H 3.968 0.06 2 310 38 38 GLY CA C 43.487 0.5 1 311 38 38 GLY N N 113.541 0.2 1 312 39 39 LYS H H 8.131 0.03 1 313 39 39 LYS HA H 4.511 0.06 1 314 39 39 LYS HB2 H 1.626 0.06 2 315 39 39 LYS HB3 H 1.520 0.06 2 316 39 39 LYS HE2 H 2.972 0.06 2 317 39 39 LYS HE3 H 2.972 0.06 2 318 39 39 LYS HG2 H 1.305 0.06 2 319 39 39 LYS HG3 H 1.623 0.06 2 320 39 39 LYS CA C 54.562 0.5 1 321 39 39 LYS CB C 34.646 0.5 1 322 39 39 LYS CE C 41.570 0.5 1 323 39 39 LYS CG C 23.823 0.5 1 324 39 39 LYS N N 119.477 0.2 1 325 40 40 PHE H H 8.739 0.03 1 326 40 40 PHE HA H 4.482 0.06 1 327 40 40 PHE HB2 H 3.208 0.06 2 328 40 40 PHE HB3 H 2.967 0.06 2 329 40 40 PHE HD1 H 7.481 0.06 3 330 40 40 PHE HD2 H 7.481 0.06 3 331 40 40 PHE HE1 H 7.163 0.06 3 332 40 40 PHE HE2 H 7.163 0.06 3 333 40 40 PHE HZ H 7.332 0.06 1 334 40 40 PHE CA C 58.592 0.5 1 335 40 40 PHE CB C 39.593 0.5 1 336 40 40 PHE CD1 C 132.175 0.5 3 337 40 40 PHE CD2 C 132.175 0.5 3 338 40 40 PHE CE1 C 130.675 0.5 3 339 40 40 PHE CE2 C 130.675 0.5 3 340 40 40 PHE CZ C 128.885 0.5 1 341 40 40 PHE N N 125.875 0.2 1 342 41 41 SER H H 9.825 0.03 1 343 41 41 SER HA H 4.484 0.06 1 344 41 41 SER HB2 H 4.014 0.06 2 345 41 41 SER HB3 H 4.348 0.06 2 346 41 41 SER CA C 57.383 0.5 1 347 41 41 SER CB C 64.570 0.5 1 348 41 41 SER N N 120.297 0.2 1 349 42 42 ASP H H 8.944 0.03 1 350 42 42 ASP HA H 4.493 0.06 1 351 42 42 ASP HB2 H 2.664 0.06 2 352 42 42 ASP HB3 H 2.655 0.06 2 353 42 42 ASP CA C 57.068 0.5 1 354 42 42 ASP CB C 39.471 0.5 1 355 42 42 ASP N N 121.339 0.2 1 356 43 43 ALA H H 8.071 0.03 1 357 43 43 ALA HA H 4.254 0.06 1 358 43 43 ALA HB H 1.381 0.06 1 359 43 43 ALA CA C 53.245 0.5 1 360 43 43 ALA CB C 18.716 0.5 1 361 43 43 ALA N N 119.592 0.2 1 362 44 44 GLU H H 7.860 0.03 1 363 44 44 GLU HA H 4.164 0.06 1 364 44 44 GLU HB2 H 2.398 0.06 2 365 44 44 GLU HB3 H 2.647 0.06 2 366 44 44 GLU CA C 57.748 0.5 1 367 44 44 GLU CB C 30.832 0.5 1 368 44 44 GLU N N 117.391 0.2 1 369 45 45 CYS H H 8.212 0.03 1 370 45 45 CYS HA H 4.010 0.06 1 371 45 45 CYS HB2 H 2.970 0.06 2 372 45 45 CYS HB3 H 3.010 0.06 2 373 45 45 CYS CA C 65.262 0.5 1 374 45 45 CYS CB C 24.356 0.5 1 375 45 45 CYS N N 117.475 0.2 1 376 46 46 PRO HA H 4.406 0.06 1 377 46 46 PRO HB2 H 1.987 0.06 2 378 46 46 PRO HB3 H 1.987 0.06 2 379 46 46 PRO CA C 64.575 0.5 1 380 46 46 PRO CB C 30.339 0.5 1 381 47 47 LYS H H 6.825 0.03 1 382 47 47 LYS HA H 4.032 0.06 1 383 47 47 LYS HB2 H 2.069 0.06 2 384 47 47 LYS HB3 H 1.977 0.06 2 385 47 47 LYS HE2 H 3.091 0.06 2 386 47 47 LYS HE3 H 3.091 0.06 2 387 47 47 LYS HG2 H 1.761 0.06 2 388 47 47 LYS HG3 H 1.465 0.06 2 389 47 47 LYS CA C 57.897 0.5 1 390 47 47 LYS CB C 32.303 0.5 1 391 47 47 LYS CG C 25.100 0.5 1 392 47 47 LYS N N 116.096 0.2 1 393 48 48 LEU H H 7.980 0.03 1 394 48 48 LEU HA H 3.252 0.06 1 395 48 48 LEU HB2 H 1.034 0.06 2 396 48 48 LEU HB3 H 1.430 0.06 2 397 48 48 LEU HD1 H -0.007 0.06 2 398 48 48 LEU HD2 H 0.157 0.06 2 399 48 48 LEU CA C 57.086 0.5 1 400 48 48 LEU CB C 40.525 0.5 1 401 48 48 LEU CD1 C 23.636 0.5 2 402 48 48 LEU CD2 C 22.456 0.5 2 403 48 48 LEU N N 122.611 0.2 1 404 49 49 ASP H H 7.219 0.03 1 405 49 49 ASP HA H 4.221 0.06 1 406 49 49 ASP HB2 H 2.555 0.06 2 407 49 49 ASP HB3 H 2.555 0.06 2 408 49 49 ASP CA C 56.273 0.5 1 409 49 49 ASP CB C 40.150 0.5 1 410 49 49 ASP N N 115.153 0.2 1 411 50 50 VAL H H 7.057 0.03 1 412 50 50 VAL HA H 3.921 0.06 1 413 50 50 VAL HB H 2.064 0.06 1 414 50 50 VAL HG1 H 0.917 0.06 2 415 50 50 VAL HG2 H 0.882 0.06 2 416 50 50 VAL CA C 63.679 0.5 1 417 50 50 VAL CB C 32.269 0.5 1 418 50 50 VAL CG1 C 21.049 0.5 2 419 50 50 VAL CG2 C 20.730 0.5 2 420 50 50 VAL N N 115.474 0.2 1 421 51 51 VAL H H 8.071 0.03 1 422 51 51 VAL HA H 3.805 0.06 1 423 51 51 VAL HB H 1.715 0.06 1 424 51 51 VAL HG1 H 0.705 0.06 2 425 51 51 VAL HG2 H 0.705 0.06 2 426 51 51 VAL CA C 63.650 0.5 1 427 51 51 VAL CB C 31.130 0.5 1 428 51 51 VAL CG1 C 20.550 0.5 2 429 51 51 VAL CG2 C 20.550 0.5 2 430 51 51 VAL N N 116.526 0.2 1 431 52 52 PHE H H 8.203 0.03 1 432 52 52 PHE HA H 4.382 0.06 1 433 52 52 PHE HB2 H 2.993 0.06 2 434 52 52 PHE HB3 H 2.993 0.06 2 435 52 52 PHE HD1 H 6.947 0.06 3 436 52 52 PHE HD2 H 6.947 0.06 3 437 52 52 PHE CA C 63.038 0.5 1 438 52 52 PHE CB C 36.263 0.5 1 439 52 52 PHE CD1 C 131.702 0.5 3 440 52 52 PHE CD2 C 131.702 0.5 3 441 52 52 PHE N N 121.336 0.2 1 442 53 53 PRO HA H 3.930 0.06 1 443 53 53 PRO HB2 H 1.938 0.06 2 444 53 53 PRO HB3 H 1.844 0.06 2 445 53 53 PRO HG2 H 1.672 0.06 2 446 53 53 PRO HG3 H 1.672 0.06 2 447 53 53 PRO CA C 65.098 0.5 1 448 53 53 PRO CB C 30.053 0.5 1 449 54 54 HIS H H 6.741 0.03 1 450 54 54 HIS HA H 4.041 0.06 1 451 54 54 HIS HB2 H 2.789 0.06 2 452 54 54 HIS HB3 H 2.726 0.06 2 453 54 54 HIS CA C 59.100 0.5 1 454 54 54 HIS CB C 28.478 0.5 1 455 54 54 HIS N N 116.851 0.2 1 456 55 55 PHE H H 7.902 0.03 1 457 55 55 PHE HA H 4.230 0.06 1 458 55 55 PHE HB2 H 3.029 0.06 2 459 55 55 PHE HB3 H 2.995 0.06 2 460 55 55 PHE HD1 H 7.019 0.06 3 461 55 55 PHE HD2 H 7.019 0.06 3 462 55 55 PHE CA C 59.471 0.5 1 463 55 55 PHE CB C 37.210 0.5 1 464 55 55 PHE CD1 C 130.569 0.5 3 465 55 55 PHE CD2 C 130.569 0.5 3 466 55 55 PHE N N 118.222 0.2 1 467 56 56 ILE H H 7.812 0.03 1 468 56 56 ILE HA H 3.176 0.06 1 469 56 56 ILE HB H 1.648 0.06 1 470 56 56 ILE HD1 H 0.135 0.06 1 471 56 56 ILE HG12 H 0.935 0.06 2 472 56 56 ILE HG13 H 0.935 0.06 2 473 56 56 ILE HG2 H 0.622 0.06 1 474 56 56 ILE CA C 64.446 0.5 1 475 56 56 ILE CB C 35.405 0.5 1 476 56 56 ILE CD1 C 10.470 0.5 1 477 56 56 ILE CG2 C 17.003 0.5 1 478 56 56 ILE N N 117.686 0.2 1 479 57 57 SER H H 7.660 0.03 1 480 57 57 SER HA H 4.230 0.06 1 481 57 57 SER HB2 H 3.778 0.06 2 482 57 57 SER HB3 H 3.778 0.06 2 483 57 57 SER CA C 60.942 0.5 1 484 57 57 SER CB C 62.062 0.5 1 485 57 57 SER N N 113.709 0.2 1 486 58 58 GLN H H 7.830 0.03 1 487 58 58 GLN HA H 3.934 0.06 1 488 58 58 GLN HB2 H 2.051 0.06 2 489 58 58 GLN HB3 H 2.051 0.06 2 490 58 58 GLN CA C 58.232 0.5 1 491 58 58 GLN CB C 28.502 0.5 1 492 58 58 GLN N N 121.550 0.2 1 493 59 59 ILE H H 8.482 0.03 1 494 59 59 ILE HA H 3.434 0.06 1 495 59 59 ILE HB H 1.520 0.06 1 496 59 59 ILE HD1 H 0.401 0.06 1 497 59 59 ILE HG12 H 1.773 0.06 2 498 59 59 ILE HG13 H 1.773 0.06 2 499 59 59 ILE HG2 H 0.595 0.06 1 500 59 59 ILE CA C 65.096 0.5 1 501 59 59 ILE CB C 36.901 0.5 1 502 59 59 ILE CD1 C 13.839 0.5 1 503 59 59 ILE CG2 C 19.149 0.5 1 504 59 59 ILE N N 121.796 0.2 1 505 60 60 GLU H H 8.450 0.03 1 506 60 60 GLU HA H 3.705 0.06 1 507 60 60 GLU HB2 H 2.200 0.06 2 508 60 60 GLU HB3 H 2.063 0.06 2 509 60 60 GLU HG2 H 2.444 0.06 2 510 60 60 GLU HG3 H 2.444 0.06 2 511 60 60 GLU CA C 59.896 0.5 1 512 60 60 GLU CB C 29.133 0.5 1 513 60 60 GLU N N 119.765 0.2 1 514 61 61 SER H H 7.815 0.03 1 515 61 61 SER HA H 4.226 0.06 1 516 61 61 SER HB2 H 4.010 0.06 2 517 61 61 SER HB3 H 3.850 0.06 2 518 61 61 SER CA C 61.382 0.5 1 519 61 61 SER N N 114.979 0.2 1 520 62 62 MET H H 7.878 0.03 1 521 62 62 MET HA H 4.390 0.06 1 522 62 62 MET HB2 H 2.386 0.06 2 523 62 62 MET HB3 H 2.909 0.06 2 524 62 62 MET HE H 1.900 0.06 1 525 62 62 MET CA C 58.334 0.5 1 526 62 62 MET CB C 33.326 0.5 1 527 62 62 MET N N 120.947 0.2 1 528 63 63 LEU H H 8.179 0.03 1 529 63 63 LEU HA H 4.333 0.06 1 530 63 63 LEU HB2 H 2.032 0.06 2 531 63 63 LEU HB3 H 1.415 0.06 2 532 63 63 LEU HD1 H 0.619 0.06 2 533 63 63 LEU HD2 H 0.619 0.06 2 534 63 63 LEU HG H 1.647 0.06 1 535 63 63 LEU CA C 56.920 0.5 1 536 63 63 LEU CB C 40.871 0.5 1 537 63 63 LEU CD1 C 25.544 0.5 2 538 63 63 LEU CD2 C 25.544 0.5 2 539 63 63 LEU N N 121.156 0.2 1 540 64 64 THR H H 7.913 0.03 1 541 64 64 THR HA H 3.980 0.06 1 542 64 64 THR HB H 4.477 0.06 1 543 64 64 THR HG2 H 1.205 0.06 1 544 64 64 THR CA C 65.633 0.5 1 545 64 64 THR CB C 68.205 0.5 1 546 64 64 THR N N 116.077 0.2 1 547 65 65 THR H H 8.138 0.03 1 548 65 65 THR HA H 4.224 0.06 1 549 65 65 THR HB H 4.444 0.06 1 550 65 65 THR HG2 H 1.244 0.06 1 551 65 65 THR CA C 62.390 0.5 1 552 65 65 THR CB C 69.153 0.5 1 553 65 65 THR CG2 C 21.345 0.5 1 554 65 65 THR N N 110.012 0.2 1 555 66 66 GLY H H 7.529 0.03 1 556 66 66 GLY HA2 H 4.300 0.06 2 557 66 66 GLY HA3 H 3.771 0.06 2 558 66 66 GLY CA C 44.829 0.5 1 559 66 66 GLY N N 108.759 0.2 1 560 67 67 GLU H H 8.480 0.03 1 561 67 67 GLU HA H 3.920 0.06 1 562 67 67 GLU HB2 H 1.859 0.06 2 563 67 67 GLU HB3 H 1.983 0.06 2 564 67 67 GLU HG2 H 2.269 0.06 2 565 67 67 GLU HG3 H 2.222 0.06 2 566 67 67 GLU CA C 59.013 0.5 1 567 67 67 GLU CB C 30.042 0.5 1 568 67 67 GLU CG C 36.743 0.5 1 569 67 67 GLU N N 123.262 0.2 1 570 68 68 LEU H H 7.137 0.03 1 571 68 68 LEU HA H 4.545 0.06 1 572 68 68 LEU HB2 H 1.118 0.06 2 573 68 68 LEU HB3 H 1.170 0.06 2 574 68 68 LEU HD1 H 0.887 0.06 2 575 68 68 LEU HD2 H 0.887 0.06 2 576 68 68 LEU HG H 1.407 0.06 1 577 68 68 LEU CA C 52.955 0.5 1 578 68 68 LEU CB C 45.377 0.5 1 579 68 68 LEU CD1 C 26.514 0.5 2 580 68 68 LEU CD2 C 26.514 0.5 2 581 68 68 LEU N N 115.782 0.2 1 582 69 69 ASN H H 9.102 0.03 1 583 69 69 ASN HA H 5.125 0.06 1 584 69 69 ASN HB2 H 3.033 0.06 2 585 69 69 ASN HB3 H 2.655 0.06 2 586 69 69 ASN CA C 49.347 0.5 1 587 69 69 ASN CB C 41.313 0.5 1 588 69 69 ASN N N 121.546 0.2 1 589 70 70 PRO HA H 4.479 0.06 1 590 70 70 PRO HB2 H 2.206 0.06 2 591 70 70 PRO HB3 H 2.111 0.06 2 592 70 70 PRO HD2 H 4.104 0.06 2 593 70 70 PRO HD3 H 3.789 0.06 2 594 70 70 PRO HG2 H 1.899 0.06 2 595 70 70 PRO HG3 H 1.899 0.06 2 596 70 70 PRO CA C 64.544 0.5 1 597 70 70 PRO CB C 33.813 0.5 1 598 70 70 PRO CD C 50.890 0.5 1 599 71 71 ARG H H 7.981 0.03 1 600 71 71 ARG HA H 4.225 0.06 1 601 71 71 ARG HB2 H 1.567 0.06 2 602 71 71 ARG HB3 H 1.567 0.06 2 603 71 71 ARG HD2 H 3.135 0.06 2 604 71 71 ARG HD3 H 3.135 0.06 2 605 71 71 ARG HG2 H 1.769 0.06 2 606 71 71 ARG HG3 H 1.769 0.06 2 607 71 71 ARG CA C 55.319 0.5 1 608 71 71 ARG CB C 30.545 0.5 1 609 71 71 ARG CD C 42.500 0.5 1 610 71 71 ARG CG C 30.545 0.5 1 611 71 71 ARG N N 109.539 0.2 1 612 72 72 HIS H H 7.702 0.03 1 613 72 72 HIS HA H 4.780 0.06 1 614 72 72 HIS HB2 H 2.850 0.06 2 615 72 72 HIS HB3 H 3.025 0.06 2 616 72 72 HIS CA C 53.769 0.5 1 617 72 72 HIS CB C 32.267 0.5 1 618 72 72 HIS N N 118.028 0.2 1 619 73 73 ALA H H 8.586 0.03 1 620 73 73 ALA HA H 4.130 0.06 1 621 73 73 ALA HB H 1.196 0.06 1 622 73 73 ALA CA C 52.426 0.5 1 623 73 73 ALA CB C 17.699 0.5 1 624 73 73 ALA N N 127.706 0.2 1 625 74 74 GLN H H 9.530 0.03 1 626 74 74 GLN HA H 4.089 0.06 1 627 74 74 GLN HB2 H 2.396 0.06 2 628 74 74 GLN HB3 H 2.045 0.06 2 629 74 74 GLN HG2 H 2.240 0.06 2 630 74 74 GLN HG3 H 2.240 0.06 2 631 74 74 GLN CA C 57.063 0.5 1 632 74 74 GLN CB C 29.296 0.5 1 633 74 74 GLN N N 125.174 0.2 1 634 75 75 CYS H H 8.611 0.03 1 635 75 75 CYS HA H 5.175 0.06 1 636 75 75 CYS HB2 H 2.861 0.06 2 637 75 75 CYS HB3 H 2.861 0.06 2 638 75 75 CYS CA C 57.365 0.5 1 639 75 75 CYS CB C 27.393 0.5 1 640 75 75 CYS N N 127.825 0.2 1 641 76 76 VAL H H 9.430 0.03 1 642 76 76 VAL HA H 4.672 0.06 1 643 76 76 VAL HB H 2.036 0.06 1 644 76 76 VAL HG1 H 0.898 0.06 2 645 76 76 VAL HG2 H 0.898 0.06 2 646 76 76 VAL CA C 59.670 0.5 1 647 76 76 VAL CB C 33.946 0.5 1 648 76 76 VAL CG1 C 19.221 0.5 2 649 76 76 VAL CG2 C 19.221 0.5 2 650 76 76 VAL N N 127.195 0.2 1 651 77 77 THR H H 8.203 0.03 1 652 77 77 THR HA H 4.890 0.06 1 653 77 77 THR HB H 3.707 0.06 1 654 77 77 THR HG2 H 0.716 0.06 1 655 77 77 THR CA C 61.623 0.5 1 656 77 77 THR CB C 69.561 0.5 1 657 77 77 THR N N 117.773 0.2 1 658 78 78 LEU H H 9.220 0.03 1 659 78 78 LEU HA H 4.597 0.06 1 660 78 78 LEU HB2 H 1.752 0.06 2 661 78 78 LEU HB3 H 1.387 0.06 2 662 78 78 LEU HD1 H 0.750 0.06 2 663 78 78 LEU HD2 H 0.850 0.06 2 664 78 78 LEU CA C 52.667 0.5 1 665 78 78 LEU CB C 45.023 0.5 1 666 78 78 LEU CD1 C 25.400 0.5 2 667 78 78 LEU CD2 C 25.400 0.5 2 668 78 78 LEU N N 127.846 0.2 1 669 79 79 TYR H H 8.739 0.03 1 670 79 79 TYR HA H 5.680 0.06 1 671 79 79 TYR HB2 H 2.776 0.06 2 672 79 79 TYR HB3 H 3.112 0.06 2 673 79 79 TYR HD1 H 7.136 0.06 3 674 79 79 TYR HD2 H 7.136 0.06 3 675 79 79 TYR HE1 H 6.734 0.06 3 676 79 79 TYR HE2 H 6.734 0.06 3 677 79 79 TYR CA C 55.963 0.5 1 678 79 79 TYR CB C 41.396 0.5 1 679 79 79 TYR CD1 C 134.075 0.5 3 680 79 79 TYR CD2 C 134.075 0.5 3 681 79 79 TYR CE1 C 117.911 0.5 3 682 79 79 TYR CE2 C 117.911 0.5 3 683 79 79 TYR N N 117.451 0.2 1 684 80 80 HIS H H 9.324 0.03 1 685 80 80 HIS HA H 4.545 0.06 1 686 80 80 HIS HB2 H 2.248 0.06 2 687 80 80 HIS HB3 H 2.868 0.06 2 688 80 80 HIS CA C 57.781 0.5 1 689 80 80 HIS CB C 32.894 0.5 1 690 80 80 HIS N N 121.592 0.2 1 691 81 81 ASN H H 8.619 0.03 1 692 81 81 ASN HA H 4.091 0.06 1 693 81 81 ASN HB2 H 2.886 0.06 2 694 81 81 ASN HB3 H 1.793 0.06 2 695 81 81 ASN CA C 52.908 0.5 1 696 81 81 ASN CB C 37.384 0.5 1 697 81 81 ASN N N 125.264 0.2 1 698 82 82 GLY H H 8.336 0.03 1 699 82 82 GLY HA2 H 4.096 0.06 2 700 82 82 GLY HA3 H 3.595 0.06 2 701 82 82 GLY CA C 45.132 0.5 1 702 82 82 GLY N N 102.719 0.2 1 703 83 83 PHE H H 8.498 0.03 1 704 83 83 PHE HA H 5.049 0.06 1 705 83 83 PHE HB2 H 2.892 0.06 2 706 83 83 PHE HB3 H 3.260 0.06 2 707 83 83 PHE HD1 H 7.124 0.06 3 708 83 83 PHE HD2 H 7.124 0.06 3 709 83 83 PHE CA C 57.244 0.5 1 710 83 83 PHE CB C 42.331 0.5 1 711 83 83 PHE CD1 C 131.832 0.5 3 712 83 83 PHE CD2 C 131.832 0.5 3 713 83 83 PHE N N 120.461 0.2 1 714 84 84 THR H H 9.387 0.03 1 715 84 84 THR HA H 4.771 0.06 1 716 84 84 THR HB H 3.058 0.06 1 717 84 84 THR HG2 H 0.776 0.06 1 718 84 84 THR CA C 60.323 0.5 1 719 84 84 THR CB C 71.263 0.5 1 720 84 84 THR N N 118.901 0.2 1 721 85 85 CYS H H 8.691 0.03 1 722 85 85 CYS HA H 5.010 0.06 1 723 85 85 CYS HB2 H 1.449 0.06 2 724 85 85 CYS HB3 H 0.496 0.06 2 725 85 85 CYS CA C 54.594 0.5 1 726 85 85 CYS CB C 26.847 0.5 1 727 85 85 CYS N N 124.244 0.2 1 728 86 86 GLU H H 9.051 0.03 1 729 86 86 GLU HA H 5.304 0.06 1 730 86 86 GLU HB2 H 1.614 0.06 2 731 86 86 GLU HB3 H 1.614 0.06 2 732 86 86 GLU HG2 H 2.280 0.06 2 733 86 86 GLU HG3 H 2.280 0.06 2 734 86 86 GLU CA C 54.424 0.5 1 735 86 86 GLU CB C 34.037 0.5 1 736 86 86 GLU N N 128.372 0.2 1 737 87 87 ALA H H 8.758 0.03 1 738 87 87 ALA HA H 5.520 0.06 1 739 87 87 ALA HB H 0.978 0.06 1 740 87 87 ALA CA C 49.578 0.5 1 741 87 87 ALA N N 122.903 0.2 1 742 88 88 ASP H H 8.849 0.03 1 743 88 88 ASP HA H 5.146 0.06 1 744 88 88 ASP HB2 H 2.561 0.06 2 745 88 88 ASP HB3 H 2.738 0.06 2 746 88 88 ASP CA C 53.299 0.5 1 747 88 88 ASP CB C 46.981 0.5 1 748 88 88 ASP N N 119.653 0.2 1 749 89 89 THR H H 9.780 0.03 1 750 89 89 THR HA H 4.940 0.06 1 751 89 89 THR HB H 4.923 0.06 1 752 89 89 THR HG2 H 1.243 0.06 1 753 89 89 THR CA C 63.221 0.5 1 754 89 89 THR CB C 69.269 0.5 1 755 89 89 THR CG2 C 20.420 0.5 1 756 89 89 THR N N 120.857 0.2 1 757 90 90 LEU H H 10.670 0.03 1 758 90 90 LEU HA H 3.619 0.06 1 759 90 90 LEU HB2 H 1.475 0.06 2 760 90 90 LEU HB3 H 1.950 0.06 2 761 90 90 LEU HD1 H -0.001 0.06 2 762 90 90 LEU HD2 H 0.577 0.06 2 763 90 90 LEU HG H 1.143 0.06 1 764 90 90 LEU CA C 55.620 0.5 1 765 90 90 LEU CB C 38.653 0.5 1 766 90 90 LEU CD1 C 23.814 0.5 2 767 90 90 LEU CD2 C 21.346 0.5 2 768 90 90 LEU CG C 26.330 0.5 1 769 90 90 LEU N N 121.028 0.2 1 770 91 91 GLY H H 8.606 0.03 1 771 91 91 GLY HA2 H 3.500 0.06 2 772 91 91 GLY HA3 H 3.680 0.06 2 773 91 91 GLY CA C 46.299 0.5 1 774 91 91 GLY N N 107.743 0.2 1 775 92 92 SER H H 8.126 0.03 1 776 92 92 SER HA H 4.078 0.06 1 777 92 92 SER HB2 H 4.396 0.06 2 778 92 92 SER HB3 H 4.396 0.06 2 779 92 92 SER CA C 59.779 0.5 1 780 92 92 SER CB C 65.161 0.5 1 781 92 92 SER N N 112.753 0.2 1 782 93 93 CYS H H 9.001 0.03 1 783 93 93 CYS HA H 3.617 0.06 1 784 93 93 CYS HB2 H 2.878 0.06 2 785 93 93 CYS HB3 H 3.088 0.06 2 786 93 93 CYS CA C 59.953 0.5 1 787 93 93 CYS CB C 25.176 0.5 1 788 93 93 CYS N N 119.159 0.2 1 789 94 94 GLY H H 8.795 0.03 1 790 94 94 GLY HA2 H 4.063 0.06 2 791 94 94 GLY HA3 H 3.503 0.06 2 792 94 94 GLY CA C 46.150 0.5 1 793 94 94 GLY N N 105.924 0.2 1 794 95 95 TYR H H 8.144 0.03 1 795 95 95 TYR HA H 5.743 0.06 1 796 95 95 TYR HB2 H 2.387 0.06 2 797 95 95 TYR HB3 H 2.763 0.06 2 798 95 95 TYR HD1 H 7.078 0.06 3 799 95 95 TYR HD2 H 7.078 0.06 3 800 95 95 TYR HE1 H 6.717 0.06 3 801 95 95 TYR HE2 H 6.717 0.06 3 802 95 95 TYR CA C 54.818 0.5 1 803 95 95 TYR CB C 41.503 0.5 1 804 95 95 TYR CD1 C 133.238 0.5 3 805 95 95 TYR CD2 C 133.238 0.5 3 806 95 95 TYR CE1 C 117.509 0.5 3 807 95 95 TYR CE2 C 117.509 0.5 3 808 95 95 TYR N N 118.757 0.2 1 809 96 96 VAL H H 8.280 0.03 1 810 96 96 VAL HA H 4.082 0.06 1 811 96 96 VAL HB H 1.616 0.06 1 812 96 96 VAL HG1 H 0.700 0.06 2 813 96 96 VAL HG2 H 0.700 0.06 2 814 96 96 VAL CA C 62.593 0.5 1 815 96 96 VAL CB C 34.676 0.5 1 816 96 96 VAL CG1 C 22.304 0.5 2 817 96 96 VAL CG2 C 22.304 0.5 2 818 96 96 VAL N N 117.579 0.2 1 819 97 97 TYR H H 9.171 0.03 1 820 97 97 TYR HA H 4.987 0.06 1 821 97 97 TYR HB2 H 3.170 0.06 2 822 97 97 TYR HB3 H 2.497 0.06 2 823 97 97 TYR HD1 H 7.117 0.06 3 824 97 97 TYR HD2 H 7.117 0.06 3 825 97 97 TYR HE1 H 6.826 0.06 3 826 97 97 TYR HE2 H 6.826 0.06 3 827 97 97 TYR CA C 57.046 0.5 1 828 97 97 TYR CB C 39.334 0.5 1 829 97 97 TYR CD1 C 133.355 0.5 3 830 97 97 TYR CD2 C 133.355 0.5 3 831 97 97 TYR CE1 C 118.239 0.5 3 832 97 97 TYR CE2 C 118.239 0.5 3 833 97 97 TYR N N 129.228 0.2 1 834 98 98 ILE H H 8.739 0.03 1 835 98 98 ILE HA H 6.098 0.06 1 836 98 98 ILE HB H 1.904 0.06 1 837 98 98 ILE HD1 H 0.779 0.06 1 838 98 98 ILE HG12 H 1.476 0.06 2 839 98 98 ILE HG13 H 1.167 0.06 2 840 98 98 ILE HG2 H 0.723 0.06 1 841 98 98 ILE CA C 57.878 0.5 1 842 98 98 ILE CB C 43.028 0.5 1 843 98 98 ILE CD1 C 13.984 0.5 1 844 98 98 ILE CG1 C 26.020 0.5 1 845 98 98 ILE CG2 C 17.743 0.5 1 846 98 98 ILE N N 112.588 0.2 1 847 99 99 ALA H H 8.867 0.03 1 848 99 99 ALA HA H 5.507 0.06 1 849 99 99 ALA HB H 1.463 0.06 1 850 99 99 ALA CA C 51.757 0.5 1 851 99 99 ALA CB C 21.801 0.5 1 852 99 99 ALA N N 124.370 0.2 1 853 100 100 VAL H H 9.706 0.03 1 854 100 100 VAL HA H 5.238 0.06 1 855 100 100 VAL HB H 2.119 0.06 1 856 100 100 VAL HG1 H 0.917 0.06 2 857 100 100 VAL HG2 H 0.946 0.06 2 858 100 100 VAL CA C 60.077 0.5 1 859 100 100 VAL CB C 34.166 0.5 1 860 100 100 VAL CG1 C 21.801 0.5 2 861 100 100 VAL CG2 C 21.801 0.5 2 862 100 100 VAL N N 122.354 0.2 1 863 101 101 TYR H H 8.833 0.03 1 864 101 101 TYR HA H 5.529 0.06 1 865 101 101 TYR HB2 H 2.269 0.06 2 866 101 101 TYR HB3 H 2.096 0.06 2 867 101 101 TYR CA C 54.118 0.5 1 868 101 101 TYR CB C 37.597 0.5 1 869 101 101 TYR N N 123.413 0.2 1 870 102 102 PRO HA H 4.198 0.06 1 871 102 102 PRO HB2 H 2.220 0.06 2 872 102 102 PRO HB3 H 1.849 0.06 2 873 102 102 PRO HD2 H 3.789 0.06 2 874 102 102 PRO HD3 H 4.110 0.06 2 875 102 102 PRO CA C 61.976 0.5 1 876 102 102 PRO CB C 31.325 0.5 1 877 102 102 PRO CD C 50.890 0.5 1 878 103 103 THR H H 8.740 0.03 1 879 103 103 THR HA H 3.983 0.06 1 880 103 103 THR HB H 3.601 0.06 1 881 103 103 THR HG2 H 1.161 0.06 1 882 103 103 THR CA C 64.447 0.5 1 883 103 103 THR CB C 68.595 0.5 1 884 103 103 THR CG2 C 22.103 0.5 1 885 103 103 THR N N 122.463 0.2 1 886 104 104 GLN H H 8.672 0.03 1 887 104 104 GLN HA H 4.309 0.06 1 888 104 104 GLN HB2 H 2.343 0.06 2 889 104 104 GLN HB3 H 2.343 0.06 2 890 104 104 GLN CA C 54.989 0.5 1 891 104 104 GLN CB C 29.277 0.5 1 892 104 104 GLN N N 123.452 0.2 1 893 105 105 ARG H H 8.407 0.03 1 894 105 105 ARG HA H 4.328 0.06 1 895 105 105 ARG HB2 H 1.521 0.06 2 896 105 105 ARG HB3 H 1.521 0.06 2 897 105 105 ARG CA C 55.125 0.5 1 898 105 105 ARG CB C 31.971 0.5 1 899 105 105 ARG N N 122.473 0.2 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 4 THR H 4 THR N 1.5 $Felix ? ? . . DNH 6 TRP H 6 TRP N 1.0 $Felix ? ? . . DNH 7 GLY H 7 GLY N -3.2 $Felix ? ? . . DNH 8 LEU H 8 LEU N -5.2 $Felix ? ? . . DNH 9 GLN H 9 GLN N 0.4 $Felix ? ? . . DNH 10 ARG H 10 ARG N 4.7 $Felix ? ? . . DNH 11 ASP H 11 ASP N 3.6 $Felix ? ? . . DNH 12 ILE H 12 ILE N 1.0 $Felix ? ? . . DNH 15 ARG H 15 ARG N -1.3 $Felix ? ? . . DNH 16 LEU H 16 LEU N -1.9 $Felix ? ? . . DNH 17 GLY H 17 GLY N 3.4 $Felix ? ? . . DNH 18 ALA H 18 ALA N 4.2 $Felix ? ? . . DNH 20 LEU H 20 LEU N 3.5 $Felix ? ? . . DNH 21 VAL H 21 VAL N 1.8 $Felix ? ? . . DNH 22 GLN H 22 GLN N -4.9 $Felix ? ? . . DNH 23 GLU H 23 GLU N -8.1 $Felix ? ? . . DNH 24 GLY H 24 GLY N -6.3 $Felix ? ? . . DNH 25 ASN H 25 ASN N 3.9 $Felix ? ? . . DNH 27 LEU H 27 LEU N -9.6 $Felix ? ? . . DNH 28 HIS H 28 HIS N -5.6 $Felix ? ? . . DNH 29 TYR H 29 TYR N -1.3 $Felix ? ? . . DNH 30 LEU H 30 LEU N 2.2 $Felix ? ? . . DNH 31 ALA H 31 ALA N 2.8 $Felix ? ? . . DNH 32 ASP H 32 ASP N 4.7 $Felix ? ? . . DNH 33 ARG H 33 ARG N -3.7 $Felix ? ? . . DNH 34 ALA H 34 ALA N 3.5 $Felix ? ? . . DNH 35 SER H 35 SER N 1.6 $Felix ? ? . . DNH 36 ILE H 36 ILE N 0.8 $Felix ? ? . . DNH 37 THR H 37 THR N -2.9 $Felix ? ? . . DNH 38 GLY H 38 GLY N -4.4 $Felix ? ? . . DNH 40 PHE H 40 PHE N -0.3 $Felix ? ? . . DNH 45 CYS H 45 CYS N 4.2 $Felix ? ? . . DNH 47 LYS H 47 LYS N 3.5 $Felix ? ? . . DNH 48 LEU H 48 LEU N 4.6 $Felix ? ? . . DNH 49 ASP H 49 ASP N 3.2 $Felix ? ? . . DNH 50 VAL H 50 VAL N 3.9 $Felix ? ? . . DNH 51 VAL H 51 VAL N 4.4 $Felix ? ? . . DNH 54 HIS H 54 HIS N 4.3 $Felix ? ? . . DNH 58 GLN H 58 GLN N 4.3 $Felix ? ? . . DNH 59 ILE H 59 ILE N 3.9 $Felix ? ? . . DNH 60 GLU H 60 GLU N 2.6 $Felix ? ? . . DNH 61 SER H 61 SER N 1.8 $Felix ? ? . . DNH 62 MET H 62 MET N 4.3 $Felix ? ? . . DNH 64 THR H 64 THR N 1.1 $Felix ? ? . . DNH 65 THR H 65 THR N 4.7 $Felix ? ? . . DNH 66 GLY H 66 GLY N 5.8 $Felix ? ? . . DNH 67 GLU H 67 GLU N -0.5 $Felix ? ? . . DNH 68 LEU H 68 LEU N 4.0 $Felix ? ? . . DNH 69 ASN H 69 ASN N 3.6 $Felix ? ? . . DNH 71 ARG H 71 ARG N -2.5 $Felix ? ? . . DNH 72 HIS H 72 HIS N -1.8 $Felix ? ? . . DNH 73 ALA H 73 ALA N -4.6 $Felix ? ? . . DNH 74 GLN H 74 GLN N 4.7 $Felix ? ? . . DNH 75 CYS H 75 CYS N 2.2 $Felix ? ? . . DNH 76 VAL H 76 VAL N 0.8 $Felix ? ? . . DNH 77 THR H 77 THR N 2.7 $Felix ? ? . . DNH 78 LEU H 78 LEU N -3.1 $Felix ? ? . . DNH 79 TYR H 79 TYR N 2.1 $Felix ? ? . . DNH 80 HIS H 80 HIS N 0.3 $Felix ? ? . . DNH 81 ASN H 81 ASN N -2.2 $Felix ? ? . . DNH 82 GLY H 82 GLY N 5.3 $Felix ? ? . . DNH 83 PHE H 83 PHE N 2.0 $Felix ? ? . . DNH 84 THR H 84 THR N 1.9 $Felix ? ? . . DNH 85 CYS H 85 CYS N -0.8 $Felix ? ? . . DNH 86 GLU H 86 GLU N 1.2 $Felix ? ? . . DNH 87 ALA H 87 ALA N 0.9 $Felix ? ? . . DNH 88 ASP H 88 ASP N 2.8 $Felix ? ? . . DNH 89 THR H 89 THR N 2.4 $Felix ? ? . . DNH 90 LEU H 90 LEU N -5.8 $Felix ? ? . . DNH 91 GLY H 91 GLY N -7.4 $Felix ? ? . . DNH 92 SER H 92 SER N -4.4 $Felix ? ? . . DNH 94 GLY H 94 GLY N -2.3 $Felix ? ? . . DNH 95 TYR H 95 TYR N 2.7 $Felix ? ? . . DNH 97 TYR H 97 TYR N 4.6 $Felix ? ? . . DNH 98 ILE H 98 ILE N 1.9 $Felix ? ? . . DNH 99 ALA H 99 ALA N -0.3 $Felix ? ? . . DNH 100 VAL H 100 VAL N -1.5 $Felix ? ? . . DNH 101 TYR H 101 TYR N 1.3 $Felix ? ? . . DNH 103 THR H 103 THR N 0.1 $Felix ? ? . . DNH 104 GLN H 104 GLN N 0.6 $Felix ? ? . . DHNCO 4 THR H 3 ASN C -2.4 $Felix ? ? . . DHNCO 6 TRP H 5 THR C -0.6 $Felix ? ? . . DHNCO 7 GLY H 6 TRP C -0.0 $Felix ? ? . . DHNCO 8 LEU H 7 GLY C 2.4 $Felix ? ? . . DHNCO 9 GLN H 8 LEU C 1.2 $Felix ? ? . . DHNCO 10 ARG H 9 GLN C 0.6 $Felix ? ? . . DHNCO 11 ASP H 10 ARG C -2.4 $Felix ? ? . . DHNCO 12 ILE H 11 ASP C -2.4 $Felix ? ? . . DHNCO 15 ARG H 14 PRO C 1.2 $Felix ? ? . . DHNCO 16 LEU H 15 ARG C -1.8 $Felix ? ? . . DHNCO 17 GLY H 16 LEU C 0.6 $Felix ? ? . . DHNCO 18 ALA H 17 GLY C 0.6 $Felix ? ? . . DHNCO 20 LEU H 19 ARG C -0.6 $Felix ? ? . . DHNCO 21 VAL H 20 LEU C -0.0 $Felix ? ? . . DHNCO 22 GLN H 21 VAL C -3.0 $Felix ? ? . . DHNCO 23 GLU H 22 GLN C 3.6 $Felix ? ? . . DHNCO 24 GLY H 23 GLU C 0.6 $Felix ? ? . . DHNCO 25 ASN H 24 GLY C -0.0 $Felix ? ? . . DHNCO 27 LEU H 26 GLN C 1.8 $Felix ? ? . . DHNCO 29 TYR H 28 HIS C -0.6 $Felix ? ? . . DHNCO 30 LEU H 29 TYR C -1.8 $Felix ? ? . . DHNCO 31 ALA H 30 LEU C -0.6 $Felix ? ? . . DHNCO 32 ASP H 31 ALA C 1.2 $Felix ? ? . . DHNCO 33 ARG H 32 ASP C 1.8 $Felix ? ? . . DHNCO 34 ALA H 33 ARG C -1.2 $Felix ? ? . . DHNCO 35 SER H 34 ALA C 0.0 $Felix ? ? . . DHNCO 36 ILE H 35 SER C -1.8 $Felix ? ? . . DHNCO 37 THR H 36 ILE C 0.6 $Felix ? ? . . DHNCO 38 GLY H 37 THR C -1.2 $Felix ? ? . . DHNCO 39 LYS H 38 GLY C 2.4 $Felix ? ? . . DHNCO 40 PHE H 39 LYS C 0.6 $Felix ? ? . . DHNCO 41 SER H 40 PHE C 5.4 $Felix ? ? . . DHNCO 42 ASP H 41 SER C -1.2 $Felix ? ? . . DHNCO 43 ALA H 42 ASP C 1.2 $Felix ? ? . . DHNCO 44 GLU H 43 ALA C 3.0 $Felix ? ? . . DHNCO 45 CYS H 44 GLU C 0.6 $Felix ? ? . . DHNCO 47 LYS H 46 PRO C 0.6 $Felix ? ? . . DHNCO 48 LEU H 47 LYS C 3.6 $Felix ? ? . . DHNCO 49 ASP H 48 LEU C -1.2 $Felix ? ? . . DHNCO 50 VAL H 49 ASP C 2.4 $Felix ? ? . . DHNCO 51 VAL H 50 VAL C -2.4 $Felix ? ? . . DHNCO 54 HIS H 53 PRO C 3.0 $Felix ? ? . . DHNCO 57 SER H 56 ILE C 3.6 $Felix ? ? . . DHNCO 58 GLN H 57 SER C -1.2 $Felix ? ? . . DHNCO 59 ILE H 58 GLN C -1.8 $Felix ? ? . . DHNCO 60 GLU H 59 ILE C -1.2 $Felix ? ? . . DHNCO 61 SER H 60 GLU C 1.2 $Felix ? ? . . DHNCO 62 MET H 61 SER C 0.6 $Felix ? ? . . DHNCO 64 THR H 63 LEU C 1.8 $Felix ? ? . . DHNCO 65 THR H 64 THR C 0.6 $Felix ? ? . . DHNCO 66 GLY H 65 THR C -0.6 $Felix ? ? . . DHNCO 67 GLU H 66 GLY C 0.6 $Felix ? ? . . DHNCO 68 LEU H 67 GLU C -0.6 $Felix ? ? . . DHNCO 69 ASN H 68 LEU C 1.8 $Felix ? ? . . DHNCO 71 ARG H 70 PRO C -0.6 $Felix ? ? . . DHNCO 72 HIS H 71 ARG C 1.8 $Felix ? ? . . DHNCO 74 GLN H 73 ALA C 0.6 $Felix ? ? . . DHNCO 76 VAL H 75 CYS C -1.8 $Felix ? ? . . DHNCO 77 THR H 76 VAL C 1.2 $Felix ? ? . . DHNCO 78 LEU H 77 THR C -1.2 $Felix ? ? . . DHNCO 79 TYR H 78 LEU C 1.2 $Felix ? ? . . DHNCO 80 HIS H 79 TYR C -2.4 $Felix ? ? . . DHNCO 81 ASN H 80 HIS C 1.2 $Felix ? ? . . DHNCO 82 GLY H 81 ASN C -1.2 $Felix ? ? . . DHNCO 83 PHE H 82 GLY C -0.6 $Felix ? ? . . DHNCO 84 THR H 83 PHE C 1.2 $Felix ? ? . . DHNCO 85 CYS H 84 THR C -1.8 $Felix ? ? . . DHNCO 86 GLU H 85 CYS C 1.2 $Felix ? ? . . DHNCO 87 ALA H 86 GLU C -1.8 $Felix ? ? . . DHNCO 88 ASP H 87 ALA C 3.6 $Felix ? ? . . DHNCO 89 THR H 88 ASP C -0.0 $Felix ? ? . . DHNCO 90 LEU H 89 THR C 1.2 $Felix ? ? . . DHNCO 91 GLY H 90 LEU C 0.6 $Felix ? ? . . DHNCO 92 SER H 91 GLY C 1.8 $Felix ? ? . . DHNCO 94 GLY H 93 CYS C 0.6 $Felix ? ? . . DHNCO 95 TYR H 94 GLY C -1.8 $Felix ? ? . . DHNCO 96 VAL H 95 TYR C -0.0 $Felix ? ? . . DHNCO 97 TYR H 96 VAL C -1.2 $Felix ? ? . . DHNCO 98 ILE H 97 TYR C 0.0 $Felix ? ? . . DHNCO 99 ALA H 98 ILE C 0.6 $Felix ? ? . . DHNCO 100 VAL H 99 ALA C -2.0 $Felix ? ? . . DHNCO 101 TYR H 100 VAL C 0.6 $Felix ? ? . . DHNCO 103 THR H 102 PRO C 0.6 $Felix ? ? . . DHNCO 104 GLN H 103 THR C 1.2 $Felix ? ? . . DCAHA 3 ASN HA 3 ASN CA 0.6 $Felix ? ? . . DCAHA 4 THR HA 4 THR CA 0.9 $Felix ? ? . . DCAHA 5 THR HA 5 THR CA -1.5 $Felix ? ? . . DCAHA 6 TRP HA 6 TRP CA 10.6 $Felix ? ? . . DCAHA 8 LEU HA 8 LEU CA 17.8 $Felix ? ? . . DCAHA 9 GLN HA 9 GLN CA -9.2 $Felix ? ? . . DCAHA 10 ARG HA 10 ARG CA 1.5 $Felix ? ? . . DCAHA 11 ASP HA 11 ASP CA 3.2 $Felix ? ? . . DCAHA 14 PRO HA 14 PRO CA 12.8 $Felix ? ? . . DCAHA 15 ARG HA 15 ARG CA 13.0 $Felix ? ? . . DCAHA 16 LEU HA 16 LEU CA 6.2 $Felix ? ? . . DCAHA 18 ALA HA 18 ALA CA -5.7 $Felix ? ? . . DCAHA 19 ARG HA 19 ARG CA -1.5 $Felix ? ? . . DCAHA 21 VAL HA 21 VAL CA -5.0 $Felix ? ? . . DCAHA 22 GLN HA 22 GLN CA 20.7 $Felix ? ? . . DCAHA 23 GLU HA 23 GLU CA 9.2 $Felix ? ? . . DCAHA 25 ASN HA 25 ASN CA -6.9 $Felix ? ? . . DCAHA 26 GLN HA 26 GLN CA 9.9 $Felix ? ? . . DCAHA 27 LEU HA 27 LEU CA 18.5 $Felix ? ? . . DCAHA 28 HIS HA 28 HIS CA 3.6 $Felix ? ? . . DCAHA 29 TYR HA 29 TYR CA -1.1 $Felix ? ? . . DCAHA 30 LEU HA 30 LEU CA -10.7 $Felix ? ? . . DCAHA 31 ALA HA 31 ALA CA 0.5 $Felix ? ? . . DCAHA 32 ASP HA 32 ASP CA -7.7 $Felix ? ? . . DCAHA 33 ARG HA 33 ARG CA 10.3 $Felix ? ? . . DCAHA 34 ALA HA 34 ALA CA -5.6 $Felix ? ? . . DCAHA 35 SER HA 35 SER CA -6.2 $Felix ? ? . . DCAHA 36 ILE HA 36 ILE CA -1.2 $Felix ? ? . . DCAHA 37 THR HA 37 THR CA 4.1 $Felix ? ? . . DCAHA 39 LYS HA 39 LYS CA -2.7 $Felix ? ? . . DCAHA 40 PHE HA 40 PHE CA 3.2 $Felix ? ? . . DCAHA 41 SER HA 41 SER CA -2.9 $Felix ? ? . . DCAHA 42 ASP HA 42 ASP CA 6.2 $Felix ? ? . . DCAHA 43 ALA HA 43 ALA CA -6.9 $Felix ? ? . . DCAHA 44 GLU HA 44 GLU CA 2.1 $Felix ? ? . . DCAHA 46 PRO HA 46 PRO CA 2.1 $Felix ? ? . . DCAHA 47 LYS HA 47 LYS CA 1.7 $Felix ? ? . . DCAHA 48 LEU HA 48 LEU CA -5.9 $Felix ? ? . . DCAHA 49 ASP HA 49 ASP CA 15.4 $Felix ? ? . . DCAHA 50 VAL HA 50 VAL CA -2.0 $Felix ? ? . . DCAHA 51 VAL HA 51 VAL CA 4.8 $Felix ? ? . . DCAHA 53 PRO HA 53 PRO CA 16.1 $Felix ? ? . . DCAHA 55 PHE HA 55 PHE CA -8.9 $Felix ? ? . . DCAHA 56 ILE HA 56 ILE CA 5.0 $Felix ? ? . . DCAHA 57 SER HA 57 SER CA -2.6 $Felix ? ? . . DCAHA 58 GLN HA 58 GLN CA -2.7 $Felix ? ? . . DCAHA 59 ILE HA 59 ILE CA -12.8 $Felix ? ? . . DCAHA 60 GLU HA 60 GLU CA 21.0 $Felix ? ? . . DCAHA 61 SER HA 61 SER CA -3.2 $Felix ? ? . . DCAHA 62 MET HA 62 MET CA 1.5 $Felix ? ? . . DCAHA 63 LEU HA 63 LEU CA -1.7 $Felix ? ? . . DCAHA 64 THR HA 64 THR CA 8.4 $Felix ? ? . . DCAHA 65 THR HA 65 THR CA -10.7 $Felix ? ? . . DCAHA 67 GLU HA 67 GLU CA -10.4 $Felix ? ? . . DCAHA 68 LEU HA 68 LEU CA -8.9 $Felix ? ? . . DCAHA 70 PRO HA 70 PRO CA -7.1 $Felix ? ? . . DCAHA 71 ARG HA 71 ARG CA 9.5 $Felix ? ? . . DCAHA 72 HIS HA 72 HIS CA 13.4 $Felix ? ? . . DCAHA 73 ALA HA 73 ALA CA -8.6 $Felix ? ? . . DCAHA 74 GLN HA 74 GLN CA -8.9 $Felix ? ? . . DCAHA 75 CYS HA 75 CYS CA -6.6 $Felix ? ? . . DCAHA 76 VAL HA 76 VAL CA -9.3 $Felix ? ? . . DCAHA 77 THR HA 77 THR CA -2.4 $Felix ? ? . . DCAHA 78 LEU HA 78 LEU CA -3.8 $Felix ? ? . . DCAHA 79 TYR HA 79 TYR CA -3.3 $Felix ? ? . . DCAHA 80 HIS HA 80 HIS CA 9.1 $Felix ? ? . . DCAHA 81 ASN HA 81 ASN CA 28.2 $Felix ? ? . . DCAHA 83 PHE HA 83 PHE CA -6.0 $Felix ? ? . . DCAHA 85 CYS HA 85 CYS CA -9.5 $Felix ? ? . . DCAHA 86 GLU HA 86 GLU CA 0.8 $Felix ? ? . . DCAHA 87 ALA HA 87 ALA CA 0.6 $Felix ? ? . . DCAHA 88 ASP HA 88 ASP CA 0.3 $Felix ? ? . . DCAHA 89 THR HA 89 THR CA -22.5 $Felix ? ? . . DCAHA 90 LEU HA 90 LEU CA -6.3 $Felix ? ? . . DCAHA 92 SER HA 92 SER CA 16.4 $Felix ? ? . . DCAHA 93 CYS HA 93 CYS CA 6.9 $Felix ? ? . . DCAHA 95 TYR HA 95 TYR CA -9.9 $Felix ? ? . . DCAHA 96 VAL HA 96 VAL CA -14.2 $Felix ? ? . . DCAHA 97 TYR HA 97 TYR CA -7.7 $Felix ? ? . . DCAHA 98 ILE HA 98 ILE CA -13.0 $Felix ? ? . . DCAHA 99 ALA HA 99 ALA CA -11.3 $Felix ? ? . . DCAHA 100 VAL HA 100 VAL CA -1.1 $Felix ? ? . . DCAHA 102 PRO HA 102 PRO CA -2.9 $Felix ? ? . . DCAHA 103 THR HA 103 THR CA 6.0 $Felix ? ? . . DCAHA 104 GLN HA 104 GLN CA -10.1 $Felix ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_