data_7223 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the C-terminal domain of the interferon alpha-inducible ISG15 protein from Homo sapiens. Northeast Structural Genomics target HR2873B ; _BMRB_accession_number 7223 _BMRB_flat_file_name bmr7223.str _Entry_type original _Submission_date 2006-07-14 _Accession_date 2006-07-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini J. M. . 2 Ho C. K. . 3 Yin C. . . 4 Cunningham K. . . 5 Janjua H. . . 6 Ma L.-C. . . 7 Xiao R. . . 8 Acton T. B. . 9 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 375 "15N chemical shifts" 86 "coupling constants" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-28 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the C-terminal domain of the interferon alpha-inducible ISG15 protein from Homo sapiens. Northeast Structural Genomics target HR2873B. ; _Citation_status submitted _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 Aramini J. M. . 2 Ho C. K. . 3 Yin C. . . 4 Cunningham K. . . 5 Janjua H. . . 6 Li M.-C. . . 7 Xiao R. . . 8 Acton T. B. . 9 Montelione G. 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 . loop_ _Keyword HR2873B 'human ISG15' 'NMR structure' 'Northeast Structural Genomics Consortium' 'Protein Structure Initiative' NESG PSI-1 stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'Interferon, alpha-inducible protein' _Abbreviation_common 'Interferon, alpha-inducible protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Interferon-induced 17 kDa protein' $kDa stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_kDa _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Interferon-induced 17 kDa protein' _Abbreviation_common 'Interferon-induced 17 kDa protein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MDEPLSILVRNNKGRSSTYE VRLTQTVAHLKQQVSGLEGV QDDLFWLTFEGKPLEDQLPL GEYGLKPLSTVFMNLRLRGG LEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 85 MET 2 86 ASP 3 87 GLU 4 88 PRO 5 89 LEU 6 90 SER 7 91 ILE 8 92 LEU 9 93 VAL 10 94 ARG 11 95 ASN 12 96 ASN 13 97 LYS 14 98 GLY 15 99 ARG 16 100 SER 17 101 SER 18 102 THR 19 103 TYR 20 104 GLU 21 105 VAL 22 106 ARG 23 107 LEU 24 108 THR 25 109 GLN 26 110 THR 27 111 VAL 28 112 ALA 29 113 HIS 30 114 LEU 31 115 LYS 32 116 GLN 33 117 GLN 34 118 VAL 35 119 SER 36 120 GLY 37 121 LEU 38 122 GLU 39 123 GLY 40 124 VAL 41 125 GLN 42 126 ASP 43 127 ASP 44 128 LEU 45 129 PHE 46 130 TRP 47 131 LEU 48 132 THR 49 133 PHE 50 134 GLU 51 135 GLY 52 136 LYS 53 137 PRO 54 138 LEU 55 139 GLU 56 140 ASP 57 141 GLN 58 142 LEU 59 143 PRO 60 144 LEU 61 145 GLY 62 146 GLU 63 147 TYR 64 148 GLY 65 149 LEU 66 150 LYS 67 151 PRO 68 152 LEU 69 153 SER 70 154 THR 71 155 VAL 72 156 PHE 73 157 MET 74 158 ASN 75 159 LEU 76 160 ARG 77 161 LEU 78 162 ARG 79 163 GLY 80 164 GLY 81 165 LEU 82 166 GLU 83 167 HIS 84 168 HIS 85 169 HIS 86 170 HIS 87 171 HIS 88 172 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 5658 ISG15 90.91 164 98.75 98.75 1.92e-48 PDB 1Z2M "Crystal Structure Of Isg15, The Interferon-Induced Ubiquitin Cross Reactive Protein" 87.50 155 100.00 100.00 3.07e-47 PDB 2HJ8 "Solution Nmr Structure Of The C-Terminal Domain Of The Interferon Alpha-Inducible Isg15 Protein From Homo Sapiens. Northeast St" 100.00 88 100.00 100.00 3.39e-56 PDB 3PHX "Otu Domain Of Crimean Congo Hemorrhagic Fever Virus In Complex With Isg15" 89.77 79 100.00 100.00 3.65e-49 PDB 3PSE "Structure Of A Viral Otu Domain Protease Bound To Interferon- Stimulated Gene 15 (Isg15)" 88.64 156 98.72 100.00 1.88e-47 PDB 3R66 "Crystal Structure Of Human Isg15 In Complex With Ns1 N-terminal Region From Influenza Virus B, Northeast Structural Genomics Co" 89.77 164 100.00 100.00 1.94e-48 PDB 3RT3 "Complex Of Influenza Virus Protein With Host Anti-Viral Factor" 89.77 159 100.00 100.00 8.83e-49 PDB 3SDL "Crystal Structure Of Human Isg15 In Complex With Ns1 N-Terminal Region From Influenza B Virus, Northeast Structural Genomics Co" 90.91 164 98.75 98.75 1.92e-48 DBJ BAJ20347 "ISG15 ubiquitin-like modifier [synthetic construct]" 89.77 165 98.73 100.00 4.92e-48 GB AAA36038 "17-kDa protein [Homo sapiens]" 89.77 165 100.00 100.00 1.27e-48 GB AAA36128 "15-kDa protein, partial [Homo sapiens]" 89.77 165 100.00 100.00 1.40e-48 GB AAH09507 "ISG15 ubiquitin-like modifier [Homo sapiens]" 89.77 165 98.73 100.00 4.92e-48 GB AAN86983 "ubiquitin-like protein ISG15 [Homo sapiens]" 89.77 165 98.73 100.00 4.92e-48 GB AAP35961 "interferon, alpha-inducible protein (clone IFI-15K) [Homo sapiens]" 89.77 165 98.73 100.00 4.92e-48 REF NP_005092 "ubiquitin-like protein ISG15 precursor [Homo sapiens]" 89.77 165 100.00 100.00 1.27e-48 REF XP_003806031 "PREDICTED: ubiquitin-like protein ISG15 [Pan paniscus]" 89.77 165 98.73 100.00 5.42e-48 REF XP_004024480 "PREDICTED: ubiquitin-like protein ISG15 [Gorilla gorilla gorilla]" 89.77 165 97.47 98.73 7.47e-47 REF XP_009452953 "PREDICTED: ubiquitin-like protein ISG15 [Pan troglodytes]" 89.77 165 98.73 100.00 5.48e-48 REF XP_520842 "PREDICTED: ubiquitin-like protein ISG15 [Pan troglodytes]" 89.77 165 98.73 100.00 5.48e-48 SP P05161 "RecName: Full=Ubiquitin-like protein ISG15; AltName: Full=Interferon-induced 15 kDa protein; AltName: Full=Interferon-induced 1" 89.77 165 100.00 100.00 1.27e-48 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $kDa Human 9606 Eukaryota Metazoa Homo sapiens 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 $kDa 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $kDa 0.81 mM '[U-13C; U-15N]' 'ammonium citrate' 50 mM . CaCl2 5 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $kDa 0.9 mM '[U-5% 13C; U-15N]' 'ammonium citrate' 50 mM . CaCl2 5 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5pl6 loop_ _Task collection stop_ _Details Bruker save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details Varian save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman, Moseley, Montelione' save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'Goddard & Kneller' save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Task refinement stop_ _Details 'Huang & Montelione' save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.11.2 loop_ _Task refinement stop_ _Details 'Clore et al' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details 'Delaglio et al' save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 4.1 loop_ _Task 'data analysis' stop_ _Details 'Tejero & Montelione' save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Task 'data analysis' stop_ _Details 'Bhattacharya, Hang, Montelione' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_high_resolution_2D_CH-HSQC_(for_stereospecific_assignment_of_Val/Leu_methyls)_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'high resolution 2D CH-HSQC (for stereospecific assignment of Val/Leu methyls)' _Sample_label . save_ save_2D_15N_1H_heteronuclear_NOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N 1H heteronuclear NOE' _Sample_label . save_ save_3D_TR_backbone_expts_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TR backbone expts' _Sample_label . save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label . save_ save_3D_HCCH-TOCSYs_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSYs' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'high resolution 2D CH-HSQC (for stereospecific assignment of Val/Leu methyls)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N 1H heteronuclear NOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TR backbone expts' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSYs' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 293 . K 'ionic strength' 50 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Interferon-induced 17 kDa protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HE H 2.073 . 1 2 . 1 MET CE C 16.79 . 1 3 . 1 MET HA H 4.054 . 1 4 . 1 MET HB2 H 2.108 . 2 5 . 1 MET HG3 H 2.583 . 2 6 . 1 MET CA C 55.23 . 1 7 . 1 MET CB C 33.21 . 1 8 . 1 MET CG C 31.04 . 1 9 . 2 ASP HA H 4.602 . 1 10 . 2 ASP HB2 H 2.764 . 2 11 . 2 ASP HB3 H 2.436 . 2 12 . 2 ASP C C 174.767 . 1 13 . 2 ASP CA C 54.092 . 1 14 . 2 ASP CB C 40.993 . 1 15 . 3 GLU H H 8.349 . 1 16 . 3 GLU CA C 55.226 . 1 17 . 3 GLU CB C 29.156 . 1 18 . 3 GLU N N 121.284 . 1 19 . 3 GLU HA H 4.445 . 1 20 . 3 GLU HB2 H 2.031 . 2 21 . 3 GLU HB3 H 1.891 . 2 22 . 3 GLU HG2 H 2.320 . 1 23 . 3 GLU HG3 H 2.320 . 1 24 . 3 GLU CG C 36.472 . 1 25 . 3 GLU C C 174.60 . 1 26 . 4 PRO HA H 4.726 . 1 27 . 4 PRO HB2 H 1.995 . 2 28 . 4 PRO HB3 H 1.785 . 2 29 . 4 PRO HG2 H 1.975 . 2 30 . 4 PRO HG3 H 1.800 . 2 31 . 4 PRO HD2 H 3.718 . 2 32 . 4 PRO HD3 H 3.640 . 2 33 . 4 PRO C C 175.532 . 1 34 . 4 PRO CA C 62.632 . 1 35 . 4 PRO CB C 32.479 . 1 36 . 4 PRO CG C 27.323 . 1 37 . 4 PRO CD C 50.478 . 1 38 . 5 LEU H H 9.141 . 1 39 . 5 LEU HA H 4.670 . 1 40 . 5 LEU HB2 H 1.640 . 2 41 . 5 LEU HB3 H 1.414 . 2 42 . 5 LEU HG H 1.433 . 1 43 . 5 LEU HD2 H 0.712 . 1 44 . 5 LEU HD1 H 0.486 . 1 45 . 5 LEU C C 174.655 . 1 46 . 5 LEU CA C 54.570 . 1 47 . 5 LEU CB C 44.392 . 1 48 . 5 LEU CG C 26.404 . 1 49 . 5 LEU CD2 C 26.216 . 1 50 . 5 LEU CD1 C 25.889 . 1 51 . 5 LEU N N 120.762 . 1 52 . 6 SER H H 8.375 . 1 53 . 6 SER HA H 5.505 . 1 54 . 6 SER HB2 H 3.625 . 2 55 . 6 SER HB3 H 3.566 . 2 56 . 6 SER C C 173.831 . 1 57 . 6 SER CA C 57.679 . 1 58 . 6 SER CB C 64.223 . 1 59 . 6 SER N N 117.075 . 1 60 . 7 ILE H H 9.049 . 1 61 . 7 ILE HA H 4.607 . 1 62 . 7 ILE HB H 1.914 . 1 63 . 7 ILE HG12 H 1.183 . 2 64 . 7 ILE HG13 H 0.967 . 2 65 . 7 ILE HG2 H 0.732 . 1 66 . 7 ILE HD1 H 0.540 . 1 67 . 7 ILE C C 173.206 . 1 68 . 7 ILE CA C 59.164 . 1 69 . 7 ILE CB C 41.878 . 1 70 . 7 ILE CG1 C 25.792 . 1 71 . 7 ILE CG2 C 18.304 . 1 72 . 7 ILE CD1 C 14.882 . 1 73 . 7 ILE N N 118.445 . 1 74 . 8 LEU H H 8.804 . 1 75 . 8 LEU HA H 5.454 . 1 76 . 8 LEU HB2 H 1.876 . 2 77 . 8 LEU HB3 H 1.087 . 2 78 . 8 LEU HG H 1.392 . 1 79 . 8 LEU HD1 H 0.728 . 1 80 . 8 LEU HD2 H 0.659 . 1 81 . 8 LEU C C 176.745 . 1 82 . 8 LEU CA C 53.486 . 1 83 . 8 LEU CB C 43.986 . 1 84 . 8 LEU CG C 28.272 . 1 85 . 8 LEU CD1 C 25.227 . 1 86 . 8 LEU CD2 C 25.028 . 1 87 . 8 LEU N N 121.426 . 1 88 . 9 VAL H H 8.718 . 1 89 . 9 VAL HA H 5.066 . 1 90 . 9 VAL HB H 2.066 . 1 91 . 9 VAL HG1 H 0.482 . 1 92 . 9 VAL HG2 H 0.299 . 1 93 . 9 VAL C C 176.467 . 1 94 . 9 VAL CA C 60.491 . 1 95 . 9 VAL CB C 32.531 . 1 96 . 9 VAL CG1 C 21.099 . 1 97 . 9 VAL CG2 C 20.146 . 1 98 . 9 VAL N N 118.610 . 1 99 . 10 ARG H H 8.858 . 1 100 . 10 ARG HA H 4.675 . 1 101 . 10 ARG HB2 H 1.321 . 2 102 . 10 ARG HB3 H 1.213 . 2 103 . 10 ARG HG2 H 1.594 . 2 104 . 10 ARG HG3 H 1.166 . 2 105 . 10 ARG HD2 H 2.829 . 2 106 . 10 ARG HD3 H 2.716 . 2 107 . 10 ARG C C 175.347 . 1 108 . 10 ARG CA C 54.550 . 1 109 . 10 ARG CB C 32.125 . 1 110 . 10 ARG CG C 26.485 . 1 111 . 10 ARG CD C 43.521 . 1 112 . 10 ARG N N 130.997 . 1 113 . 11 ASN H H 8.380 . 1 114 . 11 ASN HA H 4.678 . 1 115 . 11 ASN HB2 H 3.195 . 2 116 . 11 ASN HB3 H 2.972 . 2 117 . 11 ASN HD21 H 8.864 . 1 118 . 11 ASN HD22 H 7.202 . 1 119 . 11 ASN C C 175.990 . 1 120 . 11 ASN CA C 51.166 . 1 121 . 11 ASN CB C 37.988 . 1 122 . 11 ASN N N 124.762 . 1 123 . 11 ASN ND2 N 114.575 . 1 124 . 12 ASN H H 8.601 . 1 125 . 12 ASN HA H 4.510 . 1 126 . 12 ASN HB2 H 2.843 . 2 127 . 12 ASN HB3 H 2.509 . 2 128 . 12 ASN HD21 H 7.810 . 1 129 . 12 ASN HD22 H 6.936 . 1 130 . 12 ASN C C 175.443 . 1 131 . 12 ASN CA C 55.399 . 1 132 . 12 ASN CB C 37.842 . 1 133 . 12 ASN N N 114.725 . 1 134 . 12 ASN ND2 N 114.471 . 1 135 . 13 LYS H H 7.661 . 1 136 . 13 LYS HA H 4.399 . 1 137 . 13 LYS HB2 H 2.019 . 2 138 . 13 LYS HB3 H 1.633 . 2 139 . 13 LYS HG2 H 1.311 . 1 140 . 13 LYS HG3 H 1.311 . 1 141 . 13 LYS HD2 H 1.624 . 2 142 . 13 LYS HD3 H 1.566 . 2 143 . 13 LYS HE2 H 2.914 . 1 144 . 13 LYS HE3 H 2.914 . 1 145 . 13 LYS C C 176.746 . 1 146 . 13 LYS CA C 55.297 . 1 147 . 13 LYS CB C 32.170 . 1 148 . 13 LYS CG C 24.833 . 1 149 . 13 LYS CD C 28.769 . 1 150 . 13 LYS CE C 42.057 . 1 151 . 13 LYS N N 118.733 . 1 152 . 14 GLY H H 7.879 . 1 153 . 14 GLY HA2 H 4.173 . 2 154 . 14 GLY HA3 H 3.435 . 2 155 . 14 GLY C C 173.375 . 1 156 . 14 GLY CA C 45.276 . 1 157 . 14 GLY N N 106.934 . 1 158 . 15 ARG H H 7.763 . 1 159 . 15 ARG HA H 4.524 . 1 160 . 15 ARG HB2 H 1.854 . 2 161 . 15 ARG HB3 H 1.601 . 2 162 . 15 ARG HG2 H 1.635 . 2 163 . 15 ARG HG3 H 1.330 . 2 164 . 15 ARG HD2 H 3.152 . 2 165 . 15 ARG HD3 H 3.083 . 2 166 . 15 ARG C C 177.059 . 1 167 . 15 ARG CA C 55.115 . 1 168 . 15 ARG CB C 31.557 . 1 169 . 15 ARG CG C 26.603 . 1 170 . 15 ARG CD C 43.282 . 1 171 . 15 ARG N N 121.704 . 1 172 . 16 SER H H 9.300 . 1 173 . 16 SER HA H 5.303 . 1 174 . 16 SER HB2 H 3.714 . 2 175 . 16 SER HB3 H 3.556 . 2 176 . 16 SER C C 173.594 . 1 177 . 16 SER CA C 58.132 . 1 178 . 16 SER CB C 64.766 . 1 179 . 16 SER N N 126.316 . 1 180 . 17 SER H H 8.042 . 1 181 . 17 SER HA H 4.745 . 1 182 . 17 SER HB2 H 3.818 . 2 183 . 17 SER HB3 H 3.519 . 2 184 . 17 SER C C 171.744 . 1 185 . 17 SER CA C 58.110 . 1 186 . 17 SER CB C 65.428 . 1 187 . 17 SER N N 119.886 . 1 188 . 18 THR H H 8.298 . 1 189 . 18 THR HA H 4.940 . 1 190 . 18 THR HB H 3.796 . 1 191 . 18 THR HG2 H 1.055 . 1 192 . 18 THR C C 173.920 . 1 193 . 18 THR CA C 62.319 . 1 194 . 18 THR CB C 69.542 . 1 195 . 18 THR CG2 C 21.872 . 1 196 . 18 THR N N 118.573 . 1 197 . 19 TYR H H 9.274 . 1 198 . 19 TYR HA H 4.415 . 1 199 . 19 TYR HB2 H 2.539 . 2 200 . 19 TYR HB3 H 2.322 . 2 201 . 19 TYR C C 173.723 . 1 202 . 19 TYR CA C 57.127 . 1 203 . 19 TYR CB C 41.305 . 1 204 . 19 TYR N N 125.476 . 1 205 . 19 TYR CD1 C 133.35 . 3 206 . 19 TYR CD2 C 133.35 . 3 207 . 19 TYR CE1 C 117.52 . 3 208 . 19 TYR CE2 C 117.52 . 3 209 . 19 TYR HD1 H 6.889 . 3 210 . 19 TYR HD2 H 6.889 . 3 211 . 19 TYR HE1 H 6.428 . 3 212 . 19 TYR HE2 H 6.428 . 3 213 . 20 GLU H H 8.727 . 1 214 . 20 GLU HA H 5.009 . 1 215 . 20 GLU HB2 H 1.883 . 1 216 . 20 GLU HB3 H 1.883 . 1 217 . 20 GLU HG2 H 2.101 . 2 218 . 20 GLU HG3 H 1.968 . 2 219 . 20 GLU C C 176.545 . 1 220 . 20 GLU CA C 55.560 . 1 221 . 20 GLU CB C 30.532 . 1 222 . 20 GLU CG C 37.572 . 1 223 . 20 GLU N N 123.147 . 1 224 . 21 VAL H H 9.284 . 1 225 . 21 VAL HA H 5.018 . 1 226 . 21 VAL HB H 2.041 . 1 227 . 21 VAL HG1 H 0.790 . 1 228 . 21 VAL HG2 H 0.507 . 1 229 . 21 VAL C C 173.936 . 1 230 . 21 VAL CA C 58.425 . 1 231 . 21 VAL CB C 35.968 . 1 232 . 21 VAL CG1 C 22.047 . 1 233 . 21 VAL CG2 C 18.101 . 1 234 . 21 VAL N N 119.866 . 1 235 . 22 ARG H H 7.755 . 1 236 . 22 ARG HA H 4.680 . 1 237 . 22 ARG HB2 H 2.023 . 2 238 . 22 ARG HB3 H 1.267 . 2 239 . 22 ARG HG2 H 1.564 . 2 240 . 22 ARG HG3 H 1.341 . 2 241 . 22 ARG HD2 H 3.125 . 2 242 . 22 ARG HD3 H 2.999 . 2 243 . 22 ARG C C 177.809 . 1 244 . 22 ARG CA C 54.263 . 1 245 . 22 ARG CB C 33.599 . 1 246 . 22 ARG CG C 28.388 . 1 247 . 22 ARG CD C 43.353 . 1 248 . 22 ARG N N 115.405 . 1 249 . 23 LEU H H 9.284 . 1 250 . 23 LEU HA H 4.013 . 1 251 . 23 LEU HB2 H 1.885 . 2 252 . 23 LEU HB3 H 1.311 . 2 253 . 23 LEU HG H 1.753 . 1 254 . 23 LEU HD1 H 0.965 . 1 255 . 23 LEU HD2 H 0.560 . 1 256 . 23 LEU C C 177.317 . 1 257 . 23 LEU CA C 57.067 . 1 258 . 23 LEU CB C 40.370 . 1 259 . 23 LEU CG C 26.551 . 1 260 . 23 LEU CD1 C 25.364 . 1 261 . 23 LEU CD2 C 21.802 . 1 262 . 23 LEU N N 119.996 . 1 263 . 24 THR H H 7.266 . 1 264 . 24 THR HA H 4.086 . 1 265 . 24 THR HB H 4.320 . 1 266 . 24 THR HG2 H 1.202 . 1 267 . 24 THR C C 176.747 . 1 268 . 24 THR CA C 61.728 . 1 269 . 24 THR CB C 69.487 . 1 270 . 24 THR CG2 C 21.710 . 1 271 . 24 THR N N 104.370 . 1 272 . 25 GLN H H 7.635 . 1 273 . 25 GLN HA H 4.421 . 1 274 . 25 GLN HB2 H 2.492 . 2 275 . 25 GLN HB3 H 1.864 . 2 276 . 25 GLN HG2 H 2.404 . 2 277 . 25 GLN HG3 H 2.178 . 2 278 . 25 GLN HE21 H 6.843 . 1 279 . 25 GLN HE22 H 7.225 . 1 280 . 25 GLN C C 174.998 . 1 281 . 25 GLN CA C 55.092 . 1 282 . 25 GLN CB C 29.078 . 1 283 . 25 GLN CG C 34.588 . 1 284 . 25 GLN N N 122.128 . 1 285 . 25 GLN NE2 N 111.243 . 1 286 . 26 THR H H 8.480 . 1 287 . 26 THR HA H 4.815 . 1 288 . 26 THR HB H 4.696 . 1 289 . 26 THR HG2 H 1.176 . 1 290 . 26 THR C C 176.649 . 1 291 . 26 THR CA C 60.704 . 1 292 . 26 THR CB C 71.696 . 1 293 . 26 THR CG2 C 22.114 . 1 294 . 26 THR N N 109.980 . 1 295 . 27 VAL H H 8.455 . 1 296 . 27 VAL HA H 3.445 . 1 297 . 27 VAL HB H 2.526 . 1 298 . 27 VAL HG2 H 1.063 . 1 299 . 27 VAL HG1 H 0.690 . 1 300 . 27 VAL C C 178.617 . 1 301 . 27 VAL CA C 66.616 . 1 302 . 27 VAL CB C 31.438 . 1 303 . 27 VAL CG2 C 24.663 . 1 304 . 27 VAL CG1 C 21.293 . 1 305 . 27 VAL N N 122.045 . 1 306 . 28 ALA H H 9.092 . 1 307 . 28 ALA HA H 3.831 . 1 308 . 28 ALA HB H 1.353 . 1 309 . 28 ALA C C 179.737 . 1 310 . 28 ALA CA C 55.563 . 1 311 . 28 ALA CB C 18.265 . 1 312 . 28 ALA N N 121.910 . 1 313 . 29 HIS H H 7.993 . 1 314 . 29 HIS HA H 4.224 . 1 315 . 29 HIS HB2 H 3.455 . 2 316 . 29 HIS HB3 H 3.316 . 2 317 . 29 HIS C C 178.848 . 1 318 . 29 HIS CA C 60.283 . 1 319 . 29 HIS CB C 30.188 . 1 320 . 29 HIS N N 119.528 . 1 321 . 30 LEU H H 7.718 . 1 322 . 30 LEU HA H 4.289 . 1 323 . 30 LEU HB2 H 2.111 . 2 324 . 30 LEU HB3 H 1.382 . 2 325 . 30 LEU HG H 1.132 . 1 326 . 30 LEU HD2 H 0.530 . 1 327 . 30 LEU HD1 H 0.439 . 1 328 . 30 LEU C C 178.781 . 1 329 . 30 LEU CA C 57.844 . 1 330 . 30 LEU CB C 41.040 . 1 331 . 30 LEU CG C 27.551 . 1 332 . 30 LEU CD2 C 26.728 . 1 333 . 30 LEU CD1 C 21.835 . 1 334 . 30 LEU N N 121.169 . 1 335 . 31 LYS H H 9.285 . 1 336 . 31 LYS HA H 3.711 . 1 337 . 31 LYS HB2 H 1.961 . 2 338 . 31 LYS HB3 H 1.719 . 2 339 . 31 LYS HG2 H 1.810 . 2 340 . 31 LYS HG3 H 0.978 . 2 341 . 31 LYS HD2 H 1.719 . 2 342 . 31 LYS HD3 H 1.402 . 2 343 . 31 LYS HE2 H 2.204 . 2 344 . 31 LYS HE3 H 1.944 . 2 345 . 31 LYS C C 178.563 . 1 346 . 31 LYS CA C 61.491 . 1 347 . 31 LYS CB C 31.323 . 1 348 . 31 LYS CG C 26.806 . 1 349 . 31 LYS CD C 27.773 . 1 350 . 31 LYS CE C 41.523 . 1 351 . 31 LYS N N 118.397 . 1 352 . 32 GLN H H 7.994 . 1 353 . 32 GLN HA H 4.152 . 1 354 . 32 GLN HB2 H 2.226 . 2 355 . 32 GLN HB3 H 2.146 . 2 356 . 32 GLN HG2 H 2.522 . 2 357 . 32 GLN HG3 H 2.422 . 2 358 . 32 GLN HE21 H 7.520 . 1 359 . 32 GLN HE22 H 6.842 . 1 360 . 32 GLN C C 179.585 . 1 361 . 32 GLN CA C 59.195 . 1 362 . 32 GLN CB C 28.033 . 1 363 . 32 GLN CG C 33.900 . 1 364 . 32 GLN N N 118.256 . 1 365 . 32 GLN NE2 N 112.294 . 1 366 . 33 GLN H H 7.624 . 1 367 . 33 GLN HA H 4.154 . 1 368 . 33 GLN HB2 H 2.378 . 1 369 . 33 GLN HB3 H 2.378 . 1 370 . 33 GLN HG2 H 2.493 . 2 371 . 33 GLN HG3 H 2.370 . 2 372 . 33 GLN HE21 H 7.436 . 1 373 . 33 GLN HE22 H 6.995 . 1 374 . 33 GLN C C 179.413 . 1 375 . 33 GLN CA C 59.452 . 1 376 . 33 GLN CB C 30.023 . 1 377 . 33 GLN CG C 34.862 . 1 378 . 33 GLN N N 120.257 . 1 379 . 33 GLN NE2 N 110.936 . 1 380 . 34 VAL H H 8.457 . 1 381 . 34 VAL HA H 4.261 . 1 382 . 34 VAL HB H 2.063 . 1 383 . 34 VAL HG1 H 0.517 . 1 384 . 34 VAL HG2 H 0.485 . 1 385 . 34 VAL C C 178.056 . 1 386 . 34 VAL CA C 64.373 . 1 387 . 34 VAL CB C 32.221 . 1 388 . 34 VAL CG1 C 22.633 . 1 389 . 34 VAL CG2 C 22.573 . 1 390 . 34 VAL N N 122.700 . 1 391 . 35 SER H H 9.112 . 1 392 . 35 SER HA H 4.281 . 1 393 . 35 SER HB2 H 4.264 . 2 394 . 35 SER HB3 H 4.130 . 2 395 . 35 SER C C 178.709 . 1 396 . 35 SER CA C 61.293 . 1 397 . 35 SER CB C 64.111 . 1 398 . 35 SER N N 114.647 . 1 399 . 36 GLY H H 7.802 . 1 400 . 36 GLY HA2 H 3.914 . 2 401 . 36 GLY HA3 H 3.897 . 2 402 . 36 GLY C C 174.959 . 1 403 . 36 GLY CA C 46.831 . 1 404 . 36 GLY N N 105.280 . 1 405 . 37 LEU H H 7.618 . 1 406 . 37 LEU HA H 4.248 . 1 407 . 37 LEU HB2 H 2.020 . 2 408 . 37 LEU HB3 H 1.839 . 2 409 . 37 LEU HG H 1.615 . 1 410 . 37 LEU HD1 H 0.795 . 1 411 . 37 LEU HD2 H 0.759 . 1 412 . 37 LEU C C 179.970 . 1 413 . 37 LEU CA C 58.291 . 1 414 . 37 LEU CB C 42.411 . 1 415 . 37 LEU CG C 28.125 . 1 416 . 37 LEU CD1 C 25.276 . 1 417 . 37 LEU CD2 C 23.816 . 1 418 . 37 LEU N N 122.786 . 1 419 . 38 GLU H H 8.956 . 1 420 . 38 GLU HA H 4.152 . 1 421 . 38 GLU HB2 H 2.031 . 2 422 . 38 GLU HB3 H 1.478 . 2 423 . 38 GLU HG2 H 2.381 . 2 424 . 38 GLU HG3 H 2.145 . 2 425 . 38 GLU C C 178.004 . 1 426 . 38 GLU CA C 56.274 . 1 427 . 38 GLU CB C 29.330 . 1 428 . 38 GLU CG C 35.182 . 1 429 . 38 GLU N N 115.134 . 1 430 . 39 GLY H H 7.940 . 1 431 . 39 GLY HA2 H 3.888 . 2 432 . 39 GLY HA3 H 3.887 . 2 433 . 39 GLY C C 174.054 . 1 434 . 39 GLY CA C 46.629 . 1 435 . 39 GLY N N 108.013 . 1 436 . 40 VAL H H 6.862 . 1 437 . 40 VAL HA H 4.307 . 1 438 . 40 VAL HB H 1.448 . 1 439 . 40 VAL HG1 H 0.957 . 1 440 . 40 VAL HG2 H 0.724 . 1 441 . 40 VAL C C 175.086 . 1 442 . 40 VAL CA C 60.087 . 1 443 . 40 VAL CB C 34.887 . 1 444 . 40 VAL CG1 C 21.851 . 1 445 . 40 VAL CG2 C 20.886 . 1 446 . 40 VAL N N 117.104 . 1 447 . 41 GLN H H 8.738 . 1 448 . 41 GLN HA H 4.157 . 1 449 . 41 GLN HB2 H 2.228 . 2 450 . 41 GLN HB3 H 2.059 . 2 451 . 41 GLN HG2 H 2.515 . 1 452 . 41 GLN HG3 H 2.515 . 1 453 . 41 GLN HE21 H 8.205 . 1 454 . 41 GLN HE22 H 6.865 . 1 455 . 41 GLN C C 176.761 . 1 456 . 41 GLN CA C 57.440 . 1 457 . 41 GLN CB C 29.622 . 1 458 . 41 GLN CG C 34.185 . 1 459 . 41 GLN N N 127.986 . 1 460 . 41 GLN NE2 N 114.261 . 1 461 . 42 ASP H H 8.680 . 1 462 . 42 ASP HA H 3.912 . 1 463 . 42 ASP HB2 H 2.448 . 1 464 . 42 ASP HB3 H 2.448 . 1 465 . 42 ASP C C 175.589 . 1 466 . 42 ASP CA C 57.297 . 1 467 . 42 ASP CB C 40.735 . 1 468 . 42 ASP N N 120.489 . 1 469 . 43 ASP H H 8.248 . 1 470 . 43 ASP HA H 4.466 . 1 471 . 43 ASP HB2 H 2.715 . 2 472 . 43 ASP HB3 H 2.591 . 2 473 . 43 ASP C C 177.368 . 1 474 . 43 ASP CA C 54.450 . 1 475 . 43 ASP CB C 39.697 . 1 476 . 43 ASP N N 113.443 . 1 477 . 44 LEU H H 8.095 . 1 478 . 44 LEU HA H 4.480 . 1 479 . 44 LEU HB2 H 1.965 . 2 480 . 44 LEU HB3 H 1.867 . 2 481 . 44 LEU HG H 1.669 . 1 482 . 44 LEU HD1 H 0.974 . 1 483 . 44 LEU HD2 H 0.813 . 1 484 . 44 LEU C C 176.043 . 1 485 . 44 LEU CA C 54.621 . 1 486 . 44 LEU CB C 42.060 . 1 487 . 44 LEU CG C 26.893 . 1 488 . 44 LEU CD1 C 25.606 . 1 489 . 44 LEU CD2 C 22.692 . 1 490 . 44 LEU N N 118.221 . 1 491 . 45 PHE H H 7.510 . 1 492 . 45 PHE HA H 5.807 . 1 493 . 45 PHE HB2 H 2.910 . 2 494 . 45 PHE HB3 H 2.803 . 2 495 . 45 PHE C C 172.051 . 1 496 . 45 PHE CA C 55.881 . 1 497 . 45 PHE CB C 43.105 . 1 498 . 45 PHE N N 113.823 . 1 499 . 45 PHE CD1 C 133.22 . 3 500 . 45 PHE CD2 C 133.22 . 3 501 . 45 PHE CE1 C 130.93 . 3 502 . 45 PHE CE2 C 130.93 . 3 503 . 45 PHE CZ C 129.25 . 1 504 . 45 PHE HD1 H 6.837 . 3 505 . 45 PHE HD2 H 6.837 . 3 506 . 45 PHE HE1 H 6.998 . 3 507 . 45 PHE HE2 H 6.998 . 3 508 . 45 PHE HZ H 7.496 . 1 509 . 46 TRP H H 9.157 . 1 510 . 46 TRP HA H 4.788 . 1 511 . 46 TRP HB2 H 3.585 . 1 512 . 46 TRP HB3 H 3.177 . 1 513 . 46 TRP HE1 H 10.049 . 1 514 . 46 TRP C C 173.522 . 1 515 . 46 TRP CA C 56.008 . 1 516 . 46 TRP CB C 32.222 . 1 517 . 46 TRP N N 118.633 . 1 518 . 46 TRP NE1 N 129.512 . 1 519 . 46 TRP CD1 C 127.05 . 1 520 . 46 TRP CZ2 C 114.38 . 1 521 . 46 TRP CH2 C 124.95 . 1 522 . 46 TRP CZ3 C 121.97 . 1 523 . 46 TRP CE3 C 121.72 . 1 524 . 46 TRP HD1 H 6.911 . 1 525 . 46 TRP HZ2 H 7.322 . 1 526 . 46 TRP HH2 H 7.089 . 1 527 . 46 TRP HZ3 H 6.718 . 1 528 . 46 TRP HE3 H 7.278 . 1 529 . 47 LEU H H 10.043 . 1 530 . 47 LEU HA H 5.661 . 1 531 . 47 LEU HB2 H 1.748 . 2 532 . 47 LEU HB3 H 1.173 . 2 533 . 47 LEU HG H 1.656 . 1 534 . 47 LEU HD1 H 0.741 . 2 535 . 47 LEU HD2 H 0.823 . 2 536 . 47 LEU C C 176.687 . 1 537 . 47 LEU CA C 52.739 . 1 538 . 47 LEU CB C 44.254 . 1 539 . 47 LEU CG C 26.989 . 1 540 . 47 LEU CD1 C 26.149 . 2 541 . 47 LEU CD2 C 23.072 . 2 542 . 47 LEU N N 123.198 . 1 543 . 48 THR H H 8.838 . 1 544 . 48 THR HA H 5.296 . 1 545 . 48 THR HB H 3.702 . 1 546 . 48 THR HG2 H 1.026 . 1 547 . 48 THR C C 173.557 . 1 548 . 48 THR CA C 59.016 . 1 549 . 48 THR CB C 72.627 . 1 550 . 48 THR CG2 C 22.525 . 1 551 . 48 THR N N 109.952 . 1 552 . 49 PHE H H 8.708 . 1 553 . 49 PHE HA H 5.144 . 1 554 . 49 PHE HB2 H 2.926 . 2 555 . 49 PHE HB3 H 2.789 . 2 556 . 49 PHE C C 174.719 . 1 557 . 49 PHE CA C 56.375 . 1 558 . 49 PHE CB C 43.034 . 1 559 . 49 PHE N N 119.803 . 1 560 . 49 PHE CD1 C 132.06 . 3 561 . 49 PHE CD2 C 132.06 . 3 562 . 49 PHE CE1 C 132.02 . 3 563 . 49 PHE CE2 C 132.02 . 3 564 . 49 PHE CZ C 130.34 . 1 565 . 49 PHE HD1 H 7.386 . 3 566 . 49 PHE HD2 H 7.386 . 3 567 . 49 PHE HE1 H 7.384 . 3 568 . 49 PHE HE2 H 7.384 . 3 569 . 49 PHE HZ H 7.339 . 1 570 . 50 GLU H H 9.289 . 1 571 . 50 GLU HA H 3.526 . 1 572 . 50 GLU HB2 H 1.824 . 2 573 . 50 GLU HB3 H 1.518 . 2 574 . 50 GLU HG2 H 1.330 . 2 575 . 50 GLU HG3 H 0.959 . 2 576 . 50 GLU C C 176.353 . 1 577 . 50 GLU CA C 56.948 . 1 578 . 50 GLU CB C 26.703 . 1 579 . 50 GLU CG C 35.629 . 1 580 . 50 GLU N N 128.026 . 1 581 . 51 GLY H H 8.508 . 1 582 . 51 GLY HA2 H 4.128 . 2 583 . 51 GLY HA3 H 3.474 . 2 584 . 51 GLY C C 173.779 . 1 585 . 51 GLY CA C 45.048 . 1 586 . 51 GLY N N 102.873 . 1 587 . 52 LYS H H 7.900 . 1 588 . 52 LYS HA H 4.896 . 1 589 . 52 LYS HB2 H 2.001 . 2 590 . 52 LYS HB3 H 1.966 . 2 591 . 52 LYS HG2 H 1.556 . 1 592 . 52 LYS HG3 H 1.556 . 1 593 . 52 LYS HD2 H 1.888 . 2 594 . 52 LYS HD3 H 1.843 . 2 595 . 52 LYS HE2 H 3.125 . 1 596 . 52 LYS HE3 H 3.125 . 1 597 . 52 LYS CA C 53.238 . 1 598 . 52 LYS CB C 33.871 . 1 599 . 52 LYS CG C 24.558 . 1 600 . 52 LYS CD C 29.376 . 1 601 . 52 LYS CE C 42.232 . 1 602 . 52 LYS N N 123.217 . 1 603 . 52 LYS C C 173.99 . 1 604 . 53 PRO HA H 4.879 . 1 605 . 53 PRO HB2 H 2.158 . 2 606 . 53 PRO HB3 H 1.924 . 2 607 . 53 PRO HG2 H 2.155 . 2 608 . 53 PRO HG3 H 1.973 . 2 609 . 53 PRO HD2 H 4.026 . 2 610 . 53 PRO HD3 H 3.759 . 2 611 . 53 PRO C C 175.913 . 1 612 . 53 PRO CA C 62.397 . 1 613 . 53 PRO CB C 31.854 . 1 614 . 53 PRO CG C 27.537 . 1 615 . 53 PRO CD C 50.849 . 1 616 . 54 LEU H H 8.548 . 1 617 . 54 LEU HA H 4.102 . 1 618 . 54 LEU HB2 H 1.404 . 2 619 . 54 LEU HB3 H 1.181 . 2 620 . 54 LEU HG H 0.925 . 1 621 . 54 LEU HD1 H 0.455 . 1 622 . 54 LEU HD2 H -0.067 . 1 623 . 54 LEU C C 177.142 . 1 624 . 54 LEU CA C 54.064 . 1 625 . 54 LEU CB C 41.360 . 1 626 . 54 LEU CG C 26.882 . 1 627 . 54 LEU CD1 C 25.342 . 1 628 . 54 LEU CD2 C 21.592 . 1 629 . 54 LEU N N 123.240 . 1 630 . 55 GLU H H 8.640 . 1 631 . 55 GLU HA H 4.418 . 1 632 . 55 GLU HB2 H 2.255 . 2 633 . 55 GLU HB3 H 2.035 . 2 634 . 55 GLU HG2 H 2.318 . 2 635 . 55 GLU HG3 H 2.204 . 2 636 . 55 GLU C C 175.791 . 1 637 . 55 GLU CA C 56.684 . 1 638 . 55 GLU CB C 30.676 . 1 639 . 55 GLU CG C 36.690 . 1 640 . 55 GLU N N 125.557 . 1 641 . 56 ASP H H 8.309 . 1 642 . 56 ASP HA H 3.953 . 1 643 . 56 ASP HB2 H 2.583 . 2 644 . 56 ASP HB3 H 2.495 . 2 645 . 56 ASP C C 176.200 . 1 646 . 56 ASP CA C 57.814 . 1 647 . 56 ASP CB C 41.533 . 1 648 . 56 ASP N N 120.987 . 1 649 . 57 GLN H H 8.723 . 1 650 . 57 GLN HA H 4.398 . 1 651 . 57 GLN HB2 H 2.223 . 2 652 . 57 GLN HB3 H 2.036 . 2 653 . 57 GLN HG2 H 2.512 . 2 654 . 57 GLN HG3 H 2.333 . 2 655 . 57 GLN HE21 H 7.598 . 1 656 . 57 GLN HE22 H 6.957 . 1 657 . 57 GLN C C 176.230 . 1 658 . 57 GLN CA C 56.342 . 1 659 . 57 GLN CB C 28.077 . 1 660 . 57 GLN CG C 33.590 . 1 661 . 57 GLN N N 112.700 . 1 662 . 57 GLN NE2 N 112.165 . 1 663 . 58 LEU H H 8.012 . 1 664 . 58 LEU HA H 4.752 . 1 665 . 58 LEU HB2 H 2.170 . 2 666 . 58 LEU HB3 H 1.407 . 2 667 . 58 LEU HG H 1.647 . 1 668 . 58 LEU HD1 H 0.934 . 1 669 . 58 LEU HD2 H 0.854 . 1 670 . 58 LEU CA C 52.981 . 1 671 . 58 LEU CB C 41.194 . 1 672 . 58 LEU CG C 28.135 . 1 673 . 58 LEU CD1 C 24.764 . 1 674 . 58 LEU CD2 C 23.060 . 1 675 . 58 LEU N N 122.694 . 1 676 . 58 LEU C C 174.16 . 1 677 . 59 PRO HA H 4.717 . 1 678 . 59 PRO HB2 H 2.219 . 2 679 . 59 PRO HB3 H 1.974 . 2 680 . 59 PRO HG2 H 2.132 . 2 681 . 59 PRO HG3 H 1.979 . 2 682 . 59 PRO HD2 H 3.927 . 2 683 . 59 PRO HD3 H 3.583 . 2 684 . 59 PRO C C 177.932 . 1 685 . 59 PRO CA C 61.758 . 1 686 . 59 PRO CB C 31.963 . 1 687 . 59 PRO CG C 27.989 . 1 688 . 59 PRO CD C 50.760 . 1 689 . 60 LEU H H 9.139 . 1 690 . 60 LEU HA H 4.011 . 1 691 . 60 LEU HB2 H 1.814 . 2 692 . 60 LEU HB3 H 1.223 . 2 693 . 60 LEU HG H 1.762 . 1 694 . 60 LEU HD1 H 0.786 . 1 695 . 60 LEU HD2 H 0.674 . 1 696 . 60 LEU C C 179.799 . 1 697 . 60 LEU CA C 57.795 . 1 698 . 60 LEU CB C 41.899 . 1 699 . 60 LEU CG C 26.804 . 1 700 . 60 LEU CD1 C 25.846 . 1 701 . 60 LEU CD2 C 23.414 . 1 702 . 60 LEU N N 122.322 . 1 703 . 61 GLY H H 9.008 . 1 704 . 61 GLY HA2 H 3.957 . 2 705 . 61 GLY HA3 H 3.955 . 2 706 . 61 GLY C C 175.697 . 1 707 . 61 GLY CA C 47.329 . 1 708 . 61 GLY N N 102.140 . 1 709 . 62 GLU H H 7.824 . 1 710 . 62 GLU HA H 3.995 . 1 711 . 62 GLU HB2 H 1.713 . 2 712 . 62 GLU HB3 H 1.684 . 2 713 . 62 GLU HG2 H 2.058 . 2 714 . 62 GLU HG3 H 2.017 . 2 715 . 62 GLU C C 177.018 . 1 716 . 62 GLU CA C 57.645 . 1 717 . 62 GLU CB C 28.718 . 1 718 . 62 GLU CG C 36.168 . 1 719 . 62 GLU N N 120.611 . 1 720 . 63 TYR H H 7.645 . 1 721 . 63 TYR HA H 4.480 . 1 722 . 63 TYR HB2 H 3.293 . 2 723 . 63 TYR HB3 H 2.613 . 2 724 . 63 TYR C C 176.558 . 1 725 . 63 TYR CA C 58.845 . 1 726 . 63 TYR CB C 39.300 . 1 727 . 63 TYR N N 114.602 . 1 728 . 63 TYR CD1 C 133.23 . 3 729 . 63 TYR CD2 C 133.23 . 3 730 . 63 TYR CE1 C 119.57 . 3 731 . 63 TYR CE2 C 119.57 . 3 732 . 63 TYR HD1 H 7.194 . 3 733 . 63 TYR HD2 H 7.194 . 3 734 . 63 TYR HE1 H 6.837 . 3 735 . 63 TYR HE2 H 6.837 . 3 736 . 64 GLY H H 7.859 . 1 737 . 64 GLY HA2 H 3.910 . 2 738 . 64 GLY HA3 H 3.912 . 2 739 . 64 GLY C C 174.685 . 1 740 . 64 GLY CA C 47.140 . 1 741 . 64 GLY N N 107.005 . 1 742 . 65 LEU H H 6.508 . 1 743 . 65 LEU HA H 3.514 . 1 744 . 65 LEU HB2 H 1.144 . 2 745 . 65 LEU HB3 H 0.935 . 2 746 . 65 LEU HG H 1.017 . 1 747 . 65 LEU HD1 H 0.443 . 1 748 . 65 LEU HD2 H -0.173 . 1 749 . 65 LEU C C 174.775 . 1 750 . 65 LEU CA C 55.829 . 1 751 . 65 LEU CB C 42.705 . 1 752 . 65 LEU CG C 27.511 . 1 753 . 65 LEU CD1 C 26.326 . 1 754 . 65 LEU CD2 C 22.731 . 1 755 . 65 LEU N N 117.038 . 1 756 . 66 LYS H H 7.927 . 1 757 . 66 LYS HA H 4.631 . 1 758 . 66 LYS HB2 H 1.860 . 2 759 . 66 LYS HB3 H 1.558 . 2 760 . 66 LYS HG2 H 1.517 . 2 761 . 66 LYS HG3 H 1.442 . 2 762 . 66 LYS HD2 H 1.709 . 2 763 . 66 LYS HD3 H 1.656 . 2 764 . 66 LYS HE2 H 3.021 . 1 765 . 66 LYS HE3 H 3.021 . 1 766 . 66 LYS CA C 53.104 . 1 767 . 66 LYS CB C 33.352 . 1 768 . 66 LYS CG C 24.335 . 1 769 . 66 LYS CD C 28.987 . 1 770 . 66 LYS CE C 42.323 . 1 771 . 66 LYS N N 120.297 . 1 772 . 66 LYS C C 172.92 . 1 773 . 67 PRO HA H 4.358 . 1 774 . 67 PRO HB2 H 2.459 . 2 775 . 67 PRO HB3 H 1.842 . 2 776 . 67 PRO HG2 H 2.177 . 2 777 . 67 PRO HG3 H 1.963 . 2 778 . 67 PRO HD2 H 3.725 . 2 779 . 67 PRO HD3 H 3.572 . 2 780 . 67 PRO C C 177.863 . 1 781 . 67 PRO CA C 64.690 . 1 782 . 67 PRO CB C 30.927 . 1 783 . 67 PRO CG C 28.403 . 1 784 . 67 PRO CD C 50.213 . 1 785 . 68 LEU H H 9.788 . 1 786 . 68 LEU HA H 3.538 . 1 787 . 68 LEU HB2 H 2.053 . 2 788 . 68 LEU HB3 H 1.621 . 2 789 . 68 LEU HG H 1.473 . 1 790 . 68 LEU HD1 H 0.853 . 1 791 . 68 LEU HD2 H 0.706 . 1 792 . 68 LEU C C 176.291 . 1 793 . 68 LEU CA C 56.794 . 1 794 . 68 LEU CB C 37.947 . 1 795 . 68 LEU CG C 27.091 . 1 796 . 68 LEU CD1 C 25.096 . 1 797 . 68 LEU CD2 C 22.210 . 1 798 . 68 LEU N N 118.650 . 1 799 . 69 SER H H 8.317 . 1 800 . 69 SER HA H 4.421 . 1 801 . 69 SER HB2 H 3.948 . 2 802 . 69 SER HB3 H 3.667 . 2 803 . 69 SER C C 172.157 . 1 804 . 69 SER CA C 61.729 . 1 805 . 69 SER CB C 64.963 . 1 806 . 69 SER N N 116.650 . 1 807 . 70 THR H H 8.571 . 1 808 . 70 THR HA H 5.021 . 1 809 . 70 THR HB H 3.975 . 1 810 . 70 THR HG2 H 0.708 . 1 811 . 70 THR C C 173.202 . 1 812 . 70 THR CA C 62.674 . 1 813 . 70 THR CB C 69.921 . 1 814 . 70 THR CG2 C 22.072 . 1 815 . 70 THR N N 117.173 . 1 816 . 71 VAL H H 9.175 . 1 817 . 71 VAL HA H 4.657 . 1 818 . 71 VAL HB H 1.994 . 1 819 . 71 VAL HG1 H 0.867 . 1 820 . 71 VAL HG2 H 0.696 . 1 821 . 71 VAL C C 174.282 . 1 822 . 71 VAL CA C 60.309 . 1 823 . 71 VAL CB C 33.947 . 1 824 . 71 VAL CG1 C 23.625 . 1 825 . 71 VAL CG2 C 22.703 . 1 826 . 71 VAL N N 128.302 . 1 827 . 72 PHE H H 9.172 . 1 828 . 72 PHE HA H 4.884 . 1 829 . 72 PHE HB2 H 3.026 . 2 830 . 72 PHE HB3 H 2.767 . 2 831 . 72 PHE C C 175.345 . 1 832 . 72 PHE CA C 56.826 . 1 833 . 72 PHE CB C 39.994 . 1 834 . 72 PHE N N 124.915 . 1 835 . 72 PHE CD1 C 131.13 . 3 836 . 72 PHE CD2 C 131.13 . 3 837 . 72 PHE CE1 C 131.20 . 3 838 . 72 PHE CE2 C 131.20 . 3 839 . 72 PHE CZ C 129.73 . 1 840 . 72 PHE HD1 H 7.162 . 3 841 . 72 PHE HD2 H 7.162 . 3 842 . 72 PHE HE1 H 7.232 . 3 843 . 72 PHE HE2 H 7.232 . 3 844 . 72 PHE HZ H 7.218 . 1 845 . 73 MET H H 8.102 . 1 846 . 73 MET HA H 4.397 . 1 847 . 73 MET HB2 H 1.735 . 2 848 . 73 MET HB3 H 1.421 . 2 849 . 73 MET HG2 H 1.915 . 2 850 . 73 MET HG3 H 1.749 . 2 851 . 73 MET HE H 0.904 . 1 852 . 73 MET C C 174.163 . 1 853 . 73 MET CA C 56.020 . 1 854 . 73 MET CB C 35.002 . 1 855 . 73 MET CG C 31.629 . 1 856 . 73 MET CE C 15.63 . 1 857 . 73 MET N N 119.895 . 1 858 . 74 ASN H H 8.509 . 1 859 . 74 ASN HA H 4.513 . 1 860 . 74 ASN HB2 H 0.981 . 2 861 . 74 ASN HB3 H 0.447 . 2 862 . 74 ASN HD21 H 5.676 . 1 863 . 74 ASN HD22 H 6.553 . 1 864 . 74 ASN C C 172.658 . 1 865 . 74 ASN CA C 52.067 . 1 866 . 74 ASN CB C 39.516 . 1 867 . 74 ASN N N 123.408 . 1 868 . 74 ASN ND2 N 115.277 . 1 869 . 75 LEU H H 8.646 . 1 870 . 75 LEU HA H 4.670 . 1 871 . 75 LEU HD1 H 0.866 . 1 872 . 75 LEU HD2 H 0.804 . 1 873 . 75 LEU C C 177.454 . 1 874 . 75 LEU CA C 54.640 . 1 875 . 75 LEU CB C 42.452 . 1 876 . 75 LEU CG C 27.52 . 1 877 . 75 LEU CD1 C 25.17 . 1 878 . 75 LEU CD2 C 23.19 . 1 879 . 75 LEU HB2 H 1.605 . 1 880 . 75 LEU HB3 H 1.605 . 1 881 . 75 LEU HG H 1.618 . 1 882 . 75 LEU N N 122.458 . 1 883 . 76 ARG H H 8.448 . 1 884 . 76 ARG HA H 4.513 . 1 885 . 76 ARG HB2 H 1.895 . 2 886 . 76 ARG HB3 H 1.679 . 2 887 . 76 ARG HG2 H 1.727 . 2 888 . 76 ARG HG3 H 1.638 . 2 889 . 76 ARG HD2 H 3.187 . 1 890 . 76 ARG HD3 H 3.187 . 1 891 . 76 ARG C C 175.759 . 1 892 . 76 ARG CA C 56.295 . 1 893 . 76 ARG CB C 31.014 . 1 894 . 76 ARG CG C 28.350 . 1 895 . 76 ARG CD C 43.388 . 1 896 . 76 ARG N N 122.072 . 1 897 . 77 LEU H H 8.489 . 1 898 . 77 LEU HA H 4.393 . 1 899 . 77 LEU HB2 H 1.647 . 2 900 . 77 LEU HB3 H 1.523 . 2 901 . 77 LEU HG H 1.628 . 1 902 . 77 LEU HD1 H 0.898 . 1 903 . 77 LEU HD2 H 0.855 . 1 904 . 77 LEU C C 177.446 . 1 905 . 77 LEU CA C 54.942 . 1 906 . 77 LEU CB C 42.370 . 1 907 . 77 LEU CG C 27.024 . 1 908 . 77 LEU CD1 C 25.012 . 1 909 . 77 LEU CD2 C 23.411 . 1 910 . 77 LEU N N 123.474 . 1 911 . 78 ARG H H 8.468 . 1 912 . 78 ARG HA H 4.305 . 1 913 . 78 ARG HB2 H 1.838 . 2 914 . 78 ARG HB3 H 1.735 . 2 915 . 78 ARG HG2 H 1.591 . 1 916 . 78 ARG HG3 H 1.591 . 1 917 . 78 ARG HD2 H 3.148 . 1 918 . 78 ARG HD3 H 3.148 . 1 919 . 78 ARG C C 176.764 . 1 920 . 78 ARG CA C 56.138 . 1 921 . 78 ARG CB C 30.808 . 1 922 . 78 ARG CG C 26.995 . 1 923 . 78 ARG CD C 43.281 . 1 924 . 78 ARG N N 122.088 . 1 925 . 79 GLY H H 8.531 . 1 926 . 79 GLY HA2 H 3.928 . 2 927 . 79 GLY HA3 H 3.925 . 2 928 . 79 GLY C C 174.608 . 1 929 . 79 GLY CA C 45.346 . 1 930 . 79 GLY N N 110.332 . 1 931 . 80 GLY H H 8.375 . 1 932 . 80 GLY HA2 H 3.928 . 2 933 . 80 GLY HA3 H 3.925 . 2 934 . 80 GLY C C 174.271 . 1 935 . 80 GLY CA C 45.283 . 1 936 . 80 GLY N N 108.843 . 1 937 . 81 LEU H H 8.125 . 1 938 . 81 LEU HA H 4.254 . 1 939 . 81 LEU HB2 H 1.541 . 2 940 . 81 LEU HB3 H 1.482 . 2 941 . 81 LEU HG H 1.534 . 1 942 . 81 LEU HD1 H 0.851 . 1 943 . 81 LEU HD2 H 0.790 . 1 944 . 81 LEU C C 177.457 . 1 945 . 81 LEU CA C 55.217 . 1 946 . 81 LEU CB C 42.347 . 1 947 . 81 LEU CG C 26.962 . 1 948 . 81 LEU CD1 C 24.937 . 1 949 . 81 LEU CD2 C 23.364 . 1 950 . 81 LEU N N 121.273 . 1 951 . 82 GLU H H 8.472 . 1 952 . 82 GLU N N 121.128 . 1 953 . 82 GLU HA H 4.124 . 1 954 . 82 GLU HB2 H 1.837 . 2 955 . 82 GLU HB3 H 1.803 . 2 956 . 82 GLU HG2 H 2.141 . 2 957 . 82 GLU HG3 H 2.064 . 2 958 . 82 GLU CA C 56.696 . 1 959 . 82 GLU CB C 29.968 . 1 960 . 82 GLU CG C 36.068 . 1 961 . 83 HIS H H 8.249 . 1 962 . 83 HIS N N 119.81 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Interferon-induced 17 kDa protein' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 GLU H 3 GLU HA 5.0 . . 2.0 2 3JHNHA 5 LEU H 5 LEU HA 7.7 . . 2.0 3 3JHNHA 6 SER H 6 SER HA 7.3 . . 2.0 4 3JHNHA 7 ILE H 7 ILE HA 8.2 . . 2.0 5 3JHNHA 8 LEU H 8 LEU HA 7.9 . . 2.0 6 3JHNHA 9 VAL H 9 VAL HA 8.5 . . 2.0 7 3JHNHA 10 ARG H 10 ARG HA 7.3 . . 2.0 8 3JHNHA 11 ASN H 11 ASN HA 6.8 . . 2.0 9 3JHNHA 12 ASN H 12 ASN HA 4.9 . . 2.0 10 3JHNHA 13 LYS H 13 LYS HA 8.4 . . 2.0 11 3JHNHA 15 ARG H 15 ARG HA 7.5 . . 2.0 12 3JHNHA 17 SER H 17 SER HA 8.4 . . 2.0 13 3JHNHA 18 THR H 18 THR HA 6.9 . . 2.0 14 3JHNHA 19 TYR H 19 TYR HA 8.7 . . 2.0 15 3JHNHA 20 GLU H 20 GLU HA 7.6 . . 2.0 16 3JHNHA 21 VAL H 21 VAL HA 6.6 . . 2.0 17 3JHNHA 22 ARG H 22 ARG HA 8.1 . . 2.0 18 3JHNHA 23 LEU H 23 LEU HA 2.9 . . 2.0 19 3JHNHA 24 THR H 24 THR HA 7.0 . . 2.0 20 3JHNHA 25 GLN H 25 GLN HA 5.5 . . 2.0 21 3JHNHA 26 THR H 26 THR HA 5.7 . . 2.0 22 3JHNHA 28 ALA H 28 ALA HA 2.5 . . 2.0 23 3JHNHA 29 HIS H 29 HIS HA 4.5 . . 2.0 24 3JHNHA 30 LEU H 30 LEU HA 4.7 . . 2.0 25 3JHNHA 31 LYS H 31 LYS HA 3.1 . . 2.0 26 3JHNHA 32 GLN H 32 GLN HA 4.1 . . 2.0 27 3JHNHA 33 GLN H 33 GLN HA 4.8 . . 2.0 28 3JHNHA 35 SER H 35 SER HA 2.4 . . 2.0 29 3JHNHA 37 LEU H 37 LEU HA 5.6 . . 2.0 30 3JHNHA 38 GLU H 38 GLU HA 6.0 . . 2.0 31 3JHNHA 40 VAL H 40 VAL HA 7.9 . . 2.0 32 3JHNHA 41 GLN H 41 GLN HA 3.3 . . 2.0 33 3JHNHA 43 ASP H 43 ASP HA 5.4 . . 2.0 34 3JHNHA 44 LEU H 44 LEU HA 7.3 . . 2.0 35 3JHNHA 45 PHE H 45 PHE HA 5.7 . . 2.0 36 3JHNHA 46 TRP H 46 TRP HA 7.3 . . 2.0 37 3JHNHA 47 LEU H 47 LEU HA 7.7 . . 2.0 38 3JHNHA 48 THR H 48 THR HA 8.4 . . 2.0 39 3JHNHA 52 LYS H 52 LYS HA 7.2 . . 2.0 40 3JHNHA 54 LEU H 54 LEU HA 6.4 . . 2.0 41 3JHNHA 55 GLU H 55 GLU HA 6.8 . . 2.0 42 3JHNHA 57 GLN H 57 GLN HA 5.5 . . 2.0 43 3JHNHA 58 LEU H 58 LEU HA 6.3 . . 2.0 44 3JHNHA 60 LEU H 60 LEU HA 3.1 . . 2.0 45 3JHNHA 62 GLU H 62 GLU HA 5.1 . . 2.0 46 3JHNHA 63 TYR H 63 TYR HA 8.0 . . 2.0 47 3JHNHA 65 LEU H 65 LEU HA 4.1 . . 2.0 48 3JHNHA 66 LYS H 66 LYS HA 7.9 . . 2.0 49 3JHNHA 68 LEU H 68 LEU HA 6.2 . . 2.0 50 3JHNHA 69 SER H 69 SER HA 4.0 . . 2.0 51 3JHNHA 70 THR H 70 THR HA 7.9 . . 2.0 52 3JHNHA 71 VAL H 71 VAL HA 8.5 . . 2.0 53 3JHNHA 72 PHE H 72 PHE HA 8.0 . . 2.0 54 3JHNHA 73 MET H 73 MET HA 6.6 . . 2.0 55 3JHNHA 74 ASN H 74 ASN HA 5.5 . . 2.0 56 3JHNHA 75 LEU H 75 LEU HA 6.0 . . 2.0 57 3JHNHA 77 LEU H 77 LEU HA 6.4 . . 2.0 stop_ save_