data_6038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of CXC Chemokine CXCL11/ITAC ; _BMRB_accession_number 6038 _BMRB_flat_file_name bmr6038.str _Entry_type original _Submission_date 2003-12-11 _Accession_date 2003-12-11 _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 Booth V. . . 2 Clark-Lewis I. . . 3 Sykes B. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 853 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-06 original BMRB . stop_ _Original_release_date 2003-12-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of Chemokine CXCL11/ITAC ; _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 Booth V. . . 2 Clark-Lewis I. . . 3 Sykes B. D. . 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 chemokine stop_ save_ ################################## # Molecular system description # ################################## save_system_cytokine _Saveframe_category molecular_system _Mol_system_name 'Small inducible cytokine B11' _Abbreviation_common 'cytokine B11' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytokine B11' $cytokine stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytokine _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Small inducible cytokine B11' _Abbreviation_common 'cytokine B11' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; FPMFKRGRCLCIGPGVKAVK VADIEKASIMYPSNNCDKIE VIITLKENKGQRCLNPKSKQ ARLIIKKVERKNF ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PRO 3 MET 4 PHE 5 LYS 6 ARG 7 GLY 8 ARG 9 CYS 10 LEU 11 CYS 12 ILE 13 GLY 14 PRO 15 GLY 16 VAL 17 LYS 18 ALA 19 VAL 20 LYS 21 VAL 22 ALA 23 ASP 24 ILE 25 GLU 26 LYS 27 ALA 28 SER 29 ILE 30 MET 31 TYR 32 PRO 33 SER 34 ASN 35 ASN 36 CYS 37 ASP 38 LYS 39 ILE 40 GLU 41 VAL 42 ILE 43 ILE 44 THR 45 LEU 46 LYS 47 GLU 48 ASN 49 LYS 50 GLY 51 GLN 52 ARG 53 CYS 54 LEU 55 ASN 56 PRO 57 LYS 58 SER 59 LYS 60 GLN 61 ALA 62 ARG 63 LEU 64 ILE 65 ILE 66 LYS 67 LYS 68 VAL 69 GLU 70 ARG 71 LYS 72 ASN 73 PHE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1RJT 'Nmr Structure Of Cxc Chemokine Cxcl11ITAC' 100.00 73 100.00 100.00 4.08e-34 EMBL CAA75510 'chemokine IP-9 [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 EMBL CAB51859 'chemokine IP-9 [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 GenBank AAC39775 'interferon stimulated T-cell alpha chemoattractant precursor [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 GenBank AAC51845 'putative alpha chemokine [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 GenBank AAD10206 'putative small inducible subfamily B-type cytokine [Homo sapiens]' 78.08 57 100.00 100.00 9.28e-25 GenBank AAD38327 'small inducible cytokine 11 [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 GenBank AAD38867 'small cytokine B subfamily member 11 SCYB11 precursor; SCYB9B; I-TAC [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 REF NP_001028122 'small inducible cytokine B11 [Macaca mulatta]' 100.00 94 98.63 100.00 3.82e-34 REF NP_005400 'small inducible cytokine B11 precursor [Homo sapiens]' 100.00 94 100.00 100.00 1.18e-34 REF XP_001151687 'PREDICTED: small inducible cytokine B11 isoform 1 [Pan troglodytes]' 100.00 94 100.00 100.00 1.18e-34 REF XP_001151744 'PREDICTED: small inducible cytokine B11 isoform 2 [Pan troglodytes]' 100.00 94 100.00 100.00 1.18e-34 SWISS-PROT O14625 ; C-X-C motif chemokine 11 precursor (Small-inducible cytokine B11) (Interferon-inducible T-cell alpha chemoattractant) (I-TAC) (Interferon-gamma-inducible protein 9) (IP-9) (H174) (Beta-R1) ; 100.00 94 100.00 100.00 1.18e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cytokine 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 $cytokine 'chemical syntheses' . . . . . 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 $cytokine 2 mM . 'deuterated sodium acetate' 20 mM . 'sodium azide' 1 mM . DSS 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details Delaglio save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details Johnson save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Task refinement stop_ _Details Brunger save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Task refinement stop_ _Details Nilges save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4.5 . n/a pressure 1 . atm temperature 318 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 5.0 . n/a pressure 1 . atm temperature 313 . K stop_ save_ save_sample_cond_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 5.0 . n/a pressure 1 . atm temperature 303 . K 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 0.00 external direct . . . 1.00000 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_ _Experiment_label '2D NOESY' '2D TOCSY' '3D 15N-separated NOESY' DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cytokine B11' _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 . 9 CYS HA H 4.57 0.0 . 2 . 9 CYS HB3 H 3.9 0.0 . 3 . 9 CYS HB2 H 2.74 0.0 . 4 . 10 LEU H H 10.54 0.0 . 5 . 10 LEU HA H 4.24 0.0 . 6 . 10 LEU HB2 H 1.77 0.0 . 7 . 10 LEU HD1 H 0.47 0.0 . 8 . 10 LEU HG H 1.43 0.0 . 9 . 11 CYS H H 9.069 0.0 . 10 . 11 CYS HB3 H 3.21 0.0 . 11 . 11 CYS HB2 H 3.153 0.0 . 12 . 12 ILE H H 8.27 0.0 . 13 . 12 ILE HA H 4.23 0.0 . 14 . 12 ILE HB H 1.88 0.0 . 15 . 12 ILE HG2 H 1.17 0.0 . 16 . 12 ILE HD1 H 0.86 0.0 . 17 . 12 ILE HG12 H 0.92 0.0 . 18 . 13 GLY H H 8.309 0.0 . 19 . 13 GLY HA3 H 4.28 0.0 . 20 . 13 GLY HA2 H 4.03 0.0 . 21 . 14 PRO HA H 4.4 0.0 . 22 . 14 PRO HB3 H 2.088 0.0 . 23 . 14 PRO HB2 H 2.039 0.0 . 24 . 14 PRO HG3 H 2.323 0.0 . 25 . 14 PRO HG2 H 2.115 0.0 . 26 . 14 PRO HD3 H 3.786 0.0 . 27 . 14 PRO HD2 H 3.62 0.0 . 28 . 15 GLY H H 8.247 0.0 . 29 . 15 GLY HA3 H 3.9 0.0 . 30 . 15 GLY HA2 H 3.9 0.0 . 31 . 16 VAL H H 8.507 0.0 . 32 . 16 VAL HA H 4.64 0.0 . 33 . 16 VAL HB H 2.371 0.0 . 34 . 16 VAL HG2 H 1.05 0.0 . 35 . 16 VAL HG1 H 0.82 0.0 . 36 . 17 LYS H H 8.635 0.0 . 37 . 17 LYS HA H 4.245 0.0 . 38 . 17 LYS HB3 H 1.93 0.0 . 39 . 17 LYS HB2 H 1.93 0.0 . 40 . 17 LYS HG3 H 1.76 0.0 . 41 . 17 LYS HG2 H 1.62 0.0 . 42 . 17 LYS HD3 H 1.48 0.0 . 43 . 17 LYS HD2 H 1.48 0.0 . 44 . 18 ALA H H 7.372 0.0 . 45 . 18 ALA HA H 4.722 0.0 . 46 . 18 ALA HB H 1.333 0.0 . 47 . 19 VAL H H 9.138 0.0 . 48 . 19 VAL HA H 4.312 0.0 . 49 . 19 VAL HB H 1.853 0.0 . 50 . 19 VAL HG2 H 0.82 0.0 . 51 . 19 VAL HG1 H 0.7 0.0 . 52 . 20 LYS H H 8.658 0.0 . 53 . 20 LYS HA H 4.246 0.0 . 54 . 20 LYS HB3 H 1.816 0.0 . 55 . 20 LYS HB2 H 1.816 0.0 . 56 . 20 LYS HG3 H 1.56 0.0 . 57 . 20 LYS HG2 H 1.39 0.0 . 58 . 21 VAL H H 8.378 0.0 . 59 . 21 VAL HA H 3.547 0.0 . 60 . 21 VAL HB H 2.03 0.0 . 61 . 21 VAL HG1 H 1.05 0.0 . 62 . 22 ALA H H 8.226 0.0 . 63 . 22 ALA HA H 4.174 0.0 . 64 . 22 ALA HB H 1.396 0.0 . 65 . 23 ASP H H 7.67 0.0 . 66 . 23 ASP HA H 4.74 0.0 . 67 . 23 ASP HB3 H 2.993 0.0 . 68 . 23 ASP HB2 H 2.686 0.0 . 69 . 24 ILE H H 7.495 0.0 . 70 . 24 ILE HA H 3.622 0.0 . 71 . 24 ILE HB H 1.952 0.0 . 72 . 24 ILE HD1 H 0.61 0.0 . 73 . 24 ILE HG2 H 0.7 0.0 . 74 . 25 GLU H H 9.253 0.0 . 75 . 25 GLU HA H 4.393 0.0 . 76 . 25 GLU HB3 H 1.784 0.0 . 77 . 25 GLU HB2 H 1.784 0.0 . 78 . 25 GLU HG3 H 2.219 0.0 . 79 . 25 GLU HG2 H 2.219 0.0 . 80 . 26 LYS H H 7.753 0.0 . 81 . 26 LYS HA H 4.549 0.0 . 82 . 26 LYS HB3 H 1.915 0.0 . 83 . 26 LYS HB2 H 1.792 0.0 . 84 . 27 ALA H H 8.465 0.0 . 85 . 27 ALA HA H 5.222 0.0 . 86 . 27 ALA HB H 1.153 0.0 . 87 . 28 SER H H 8.834 0.0 . 88 . 28 SER HA H 4.787 0.0 . 89 . 28 SER HB3 H 3.798 0.0 . 90 . 28 SER HB2 H 3.623 0.0 . 91 . 29 ILE H H 8.46 0.0 . 92 . 29 ILE HB H 1.727 0.0 . 93 . 29 ILE HG12 H 1.37 0.0 . 94 . 29 ILE HD1 H 1.16 0.0 . 95 . 29 ILE HG2 H 0.4 0.0 . 96 . 30 MET H H 9.077 0.0 . 97 . 30 MET HA H 4.86 0.0 . 98 . 30 MET HB3 H 2.131 0.0 . 99 . 30 MET HB2 H 2.131 0.0 . 100 . 30 MET HG3 H 2.456 0.0 . 101 . 30 MET HG2 H 2.456 0.0 . 102 . 31 TYR H H 8.378 0.0 . 103 . 31 TYR HB3 H 3.224 0.0 . 104 . 31 TYR HB2 H 2.738 0.0 . 105 . 31 TYR HD1 H 7.22 0.0 . 106 . 31 TYR HE1 H 6.83 0.0 . 107 . 32 PRO HA H 4.53 0.0 . 108 . 32 PRO HB3 H 2.21 0.0 . 109 . 32 PRO HB2 H 2.21 0.0 . 110 . 32 PRO HG3 H 1.92 0.0 . 111 . 32 PRO HG2 H 1.65 0.0 . 112 . 32 PRO HD3 H 3.88 0.0 . 113 . 32 PRO HD2 H 3.66 0.0 . 114 . 33 SER H H 9.014 0.0 . 115 . 33 SER HA H 4.86 0.0 . 116 . 33 SER HB3 H 4.0 0.0 . 117 . 33 SER HB2 H 4.0 0.0 . 118 . 34 ASN H H 7.265 0.0 . 119 . 34 ASN HA H 4.751 0.0 . 120 . 34 ASN HB3 H 3.131 0.0 . 121 . 34 ASN HB2 H 2.869 0.0 . 122 . 35 ASN H H 8.079 0.0 . 123 . 35 ASN HA H 4.709 0.0 . 124 . 35 ASN HB3 H 2.755 0.0 . 125 . 35 ASN HB2 H 2.563 0.0 . 126 . 36 CYS H H 8.286 0.0 . 127 . 36 CYS HA H 4.346 0.0 . 128 . 36 CYS HB3 H 4.122 0.0 . 129 . 36 CYS HB2 H 3.953 0.0 . 130 . 37 ASP H H 8.78 0.0 . 131 . 37 ASP HA H 4.768 0.0 . 132 . 37 ASP HB3 H 2.949 0.0 . 133 . 37 ASP HB2 H 2.723 0.0 . 134 . 38 LYS H H 7.569 0.0 . 135 . 38 LYS HA H 4.73 0.0 . 136 . 38 LYS HB3 H 1.872 0.0 . 137 . 38 LYS HB2 H 1.692 0.0 . 138 . 38 LYS HG3 H 1.438 0.0 . 139 . 38 LYS HG2 H 1.354 0.0 . 140 . 39 ILE H H 8.02 0.0 . 141 . 39 ILE HA H 4.412 0.0 . 142 . 39 ILE HB H 1.917 0.0 . 143 . 39 ILE HG13 H 1.652 0.0 . 144 . 39 ILE HG12 H 1.652 0.0 . 145 . 39 ILE HD1 H 0.92 0.0 . 146 . 39 ILE HG2 H 0.73 0.0 . 147 . 40 GLU H H 8.451 0.0 . 148 . 40 GLU HA H 4.762 0.0 . 149 . 40 GLU HB3 H 1.954 0.0 . 150 . 40 GLU HB2 H 1.881 0.0 . 151 . 40 GLU HG3 H 2.724 0.0 . 152 . 40 GLU HG2 H 2.331 0.0 . 153 . 41 VAL H H 9.177 0.0 . 154 . 41 VAL HA H 4.54 0.0 . 155 . 41 VAL HB H 2.207 0.0 . 156 . 41 VAL HG2 H 0.811 0.0 . 157 . 41 VAL HG1 H 0.758 0.0 . 158 . 42 ILE H H 8.759 0.0 . 159 . 42 ILE HB H 1.733 0.0 . 160 . 42 ILE HG2 H 0.73 0.0 . 161 . 43 ILE H H 9.421 0.0 . 162 . 43 ILE HA H 4.837 0.0 . 163 . 43 ILE HB H 2.041 0.0 . 164 . 43 ILE HD1 H 0.72 0.0 . 165 . 43 ILE HG2 H 0.86 0.0 . 166 . 44 THR H H 9.077 0.0 . 167 . 44 THR HB H 3.997 0.0 . 168 . 44 THR HG2 H 1.287 0.0 . 169 . 45 LEU H H 8.873 0.0 . 170 . 45 LEU HA H 4.997 0.0 . 171 . 45 LEU HG H 1.666 0.0 . 172 . 46 LYS H H 8.29 0.0 . 173 . 46 LYS HA H 4.28 0.0 . 174 . 49 LYS H H 7.13 0.0 . 175 . 49 LYS HA H 4.22 0.0 . 176 . 49 LYS HB3 H 1.97 0.0 . 177 . 49 LYS HB2 H 1.8 0.0 . 178 . 49 LYS HG3 H 1.7 0.0 . 179 . 49 LYS HG2 H 1.46 0.0 . 180 . 50 GLY H H 8.52 0.0 . 181 . 50 GLY HA3 H 4.47 0.0 . 182 . 50 GLY HA2 H 3.81 0.0 . 183 . 51 GLN H H 8.3 0.0 . 184 . 51 GLN HA H 5.57 0.0 . 185 . 51 GLN HB3 H 1.95 0.0 . 186 . 51 GLN HB2 H 1.85 0.0 . 187 . 51 GLN HG2 H 2.31 0.0 . 188 . 52 ARG H H 9.17 0.0 . 189 . 52 ARG HA H 4.8 0.0 . 190 . 52 ARG HB3 H 1.66 0.0 . 191 . 52 ARG HB2 H 1.44 0.0 . 192 . 52 ARG HG3 H 1.6 0.0 . 193 . 52 ARG HG2 H 1.53 0.0 . 194 . 52 ARG HD3 H 3.52 0.0 . 195 . 52 ARG HD2 H 3.08 0.0 . 196 . 52 ARG HE H 7.38 0.0 . 197 . 53 CYS H H 8.808 0.0 . 198 . 53 CYS HA H 5.409 0.0 . 199 . 53 CYS HB3 H 3.58 0.0 . 200 . 53 CYS HB2 H 3.08 0.0 . 201 . 54 LEU H H 8.548 0.0 . 202 . 54 LEU HA H 4.7 0.0 . 203 . 54 LEU HB3 H 1.517 0.0 . 204 . 54 LEU HB2 H 1.222 0.0 . 205 . 60 GLN H H 8.64 0.0 . 206 . 60 GLN HA H 4.01 0.0 . 207 . 60 GLN HB3 H 2.16 0.0 . 208 . 60 GLN HB2 H 2.02 0.0 . 209 . 60 GLN HG2 H 2.46 0.0 . 210 . 61 ALA H H 7.746 0.0 . 211 . 61 ALA HA H 3.807 0.0 . 212 . 61 ALA HB H 1.434 0.0 . 213 . 62 ARG H H 7.908 0.0 . 214 . 62 ARG HA H 3.937 0.0 . 215 . 62 ARG HB3 H 1.95 0.0 . 216 . 62 ARG HB2 H 1.9 0.0 . 217 . 63 LEU H H 7.657 0.0 . 218 . 63 LEU HA H 4.139 0.0 . 219 . 63 LEU HB3 H 1.905 0.0 . 220 . 63 LEU HB2 H 1.675 0.0 . 221 . 63 LEU HD1 H 0.93 0.0 . 222 . 64 ILE H H 7.845 0.0 . 223 . 64 ILE HA H 3.672 0.0 . 224 . 64 ILE HB H 1.88 0.0 . 225 . 64 ILE HG13 H 1.05 0.0 . 226 . 64 ILE HG12 H 1.05 0.0 . 227 . 64 ILE HD1 H 0.63 0.0 . 228 . 64 ILE HG2 H 0.74 0.0 . 229 . 65 ILE H H 8.42 0.0 . 230 . 65 ILE HA H 3.617 0.0 . 231 . 65 ILE HB H 1.83 0.0 . 232 . 65 ILE HD1 H 0.81 0.0 . 233 . 65 ILE HG2 H 0.96 0.0 . 234 . 66 LYS H H 7.643 0.0 . 235 . 66 LYS HA H 4.143 0.0 . 236 . 67 LYS H H 7.813 0.0 . 237 . 67 LYS HA H 4.175 0.0 . 238 . 67 LYS HB3 H 1.961 0.0 . 239 . 67 LYS HB2 H 1.961 0.0 . 240 . 68 VAL H H 8.044 0.0 . 241 . 68 VAL HA H 4.072 0.0 . 242 . 68 VAL HB H 2.245 0.0 . 243 . 68 VAL HG1 H 1.05 0.0 . 244 . 69 GLU H H 8.18 0.0 . 245 . 69 GLU HA H 4.3 0.0 . 246 . 69 GLU HB3 H 2.13 0.0 . 247 . 69 GLU HB2 H 2.13 0.0 . 248 . 69 GLU HG3 H 2.52 0.0 . 249 . 69 GLU HG2 H 2.36 0.0 . 250 . 70 ARG H H 7.96 0.0 . 251 . 70 ARG HA H 4.32 0.0 . 252 . 70 ARG HB3 H 1.93 0.0 . 253 . 70 ARG HB2 H 1.87 0.0 . 254 . 70 ARG HG3 H 1.67 0.0 . 255 . 70 ARG HG2 H 1.67 0.0 . 256 . 70 ARG HD2 H 3.22 0.0 . 257 . 70 ARG HE H 7.18 0.0 . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '3D 15N-separated NOESY' DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_3 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cytokine B11' _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 . 9 CYS HA H 4.58 0.0 . 2 . 9 CYS HB3 H 3.86 0.0 . 3 . 9 CYS HB2 H 2.75 0.0 . 4 . 10 LEU H H 10.5 0.0 . 5 . 10 LEU HA H 4.24 0.0 . 6 . 10 LEU HB3 H 1.78 0.0 . 7 . 10 LEU HB2 H 1.78 0.0 . 8 . 10 LEU HG H 1.45 0.0 . 9 . 10 LEU HD1 H 0.67 0.0 . 10 . 10 LEU HD2 H 0.87 0.0 . 11 . 11 CYS H H 9.03 0.0 . 12 . 11 CYS HA H 4.64 0.0 . 13 . 11 CYS HB3 H 3.21 0.0 . 14 . 11 CYS HB2 H 3.153 0.0 . 15 . 12 ILE H H 8.33 0.0 . 16 . 12 ILE HA H 4.24 0.0 . 17 . 12 ILE HB H 1.88 0.0 . 18 . 12 ILE HG13 H 1.18 0.0 . 19 . 12 ILE HG12 H 1.18 0.0 . 20 . 12 ILE HD1 H 0.88 0.0 . 21 . 12 ILE HG2 H 0.92 0.0 . 22 . 13 GLY H H 8.309 0.0 . 23 . 13 GLY HA3 H 4.28 0.0 . 24 . 13 GLY HA2 H 4.03 0.0 . 25 . 14 PRO HA H 4.4 0.0 . 26 . 14 PRO HB3 H 2.088 0.0 . 27 . 14 PRO HB2 H 2.039 0.0 . 28 . 14 PRO HG3 H 2.323 0.0 . 29 . 14 PRO HG2 H 2.115 0.0 . 30 . 14 PRO HD3 H 3.786 0.0 . 31 . 14 PRO HD2 H 3.62 0.0 . 32 . 15 GLY H H 8.28 0.0 . 33 . 15 GLY HA3 H 3.92 0.0 . 34 . 15 GLY HA2 H 3.92 0.0 . 35 . 16 VAL H H 8.54 0.0 . 36 . 16 VAL HA H 4.67 0.0 . 37 . 16 VAL HB H 2.39 0.0 . 38 . 16 VAL HG2 H 0.84 0.0 . 39 . 16 VAL HG1 H 1.07 0.0 . 40 . 17 LYS H H 8.66 0.0 . 41 . 17 LYS HA H 4.25 0.0 . 42 . 17 LYS HB3 H 1.93 0.0 . 43 . 17 LYS HB2 H 1.93 0.0 . 44 . 17 LYS HG3 H 1.78 0.0 . 45 . 17 LYS HG2 H 1.63 0.0 . 46 . 17 LYS HD3 H 1.48 0.0 . 47 . 17 LYS HD2 H 1.48 0.0 . 48 . 17 LYS HE3 H 3.04 0.0 . 49 . 17 LYS HE2 H 3.04 0.0 . 50 . 18 ALA H H 7.36 0.0 . 51 . 18 ALA HA H 4.75 0.0 . 52 . 18 ALA HB H 1.33 0.0 . 53 . 19 VAL H H 9.26 0.0 . 54 . 19 VAL HA H 4.32 0.0 . 55 . 19 VAL HB H 1.85 0.0 . 56 . 19 VAL HG2 H 0.84 0.0 . 57 . 19 VAL HG1 H 0.72 0.0 . 58 . 20 LYS H H 8.69 0.0 . 59 . 20 LYS HA H 4.23 0.0 . 60 . 20 LYS HB3 H 1.81 0.0 . 61 . 20 LYS HB2 H 1.81 0.0 . 62 . 20 LYS HG3 H 1.38 0.0 . 63 . 20 LYS HG2 H 1.38 0.0 . 64 . 20 LYS HD3 H 1.56 0.0 . 65 . 20 LYS HD2 H 1.56 0.0 . 66 . 20 LYS HE3 H 3.02 0.0 . 67 . 20 LYS HE2 H 3.02 0.0 . 68 . 21 VAL H H 8.39 0.0 . 69 . 21 VAL HA H 3.53 0.0 . 70 . 21 VAL HB H 2.05 0.0 . 71 . 21 VAL HG2 H 1.05 0.0 . 72 . 21 VAL HG1 H 0.97 0.0 . 73 . 22 ALA H H 8.26 0.0 . 74 . 22 ALA HA H 4.19 0.0 . 75 . 22 ALA HB H 1.4 0.0 . 76 . 23 ASP H H 7.68 0.0 . 77 . 23 ASP HA H 4.75 0.0 . 78 . 23 ASP HB3 H 3.01 0.0 . 79 . 23 ASP HB2 H 2.68 0.0 . 80 . 24 ILE H H 7.5 0.0 . 81 . 24 ILE HA H 3.622 0.0 . 82 . 24 ILE HB H 1.95 0.0 . 83 . 24 ILE HD1 H 0.6 0.0 . 84 . 24 ILE HG2 H 0.68 0.0 . 85 . 25 GLU H H 9.27 0.0 . 86 . 25 GLU HA H 4.41 0.0 . 87 . 25 GLU HB3 H 1.78 0.0 . 88 . 25 GLU HB2 H 1.78 0.0 . 89 . 25 GLU HG3 H 2.22 0.0 . 90 . 25 GLU HG2 H 2.22 0.0 . 91 . 26 LYS H H 7.77 0.0 . 92 . 26 LYS HA H 4.55 0.0 . 93 . 26 LYS HB3 H 1.79 0.0 . 94 . 26 LYS HB2 H 1.92 0.0 . 95 . 26 LYS HG3 H 1.32 0.0 . 96 . 26 LYS HG2 H 1.32 0.0 . 97 . 27 ALA H H 8.5 0.0 . 98 . 27 ALA HA H 5.22 0.0 . 99 . 27 ALA HB H 1.16 0.0 . 100 . 28 SER H H 8.85 0.0 . 101 . 28 SER HA H 4.81 0.0 . 102 . 28 SER HB3 H 3.8 0.0 . 103 . 28 SER HB2 H 3.61 0.0 . 104 . 29 ILE H H 8.51 0.0 . 105 . 29 ILE HA H 4.69 0.0 . 106 . 29 ILE HB H 1.74 0.0 . 107 . 29 ILE HD1 H 0.38 0.0 . 108 . 29 ILE HG2 H 0.41 0.0 . 109 . 30 MET H H 9.09 0.0 . 110 . 30 MET HA H 4.87 0.0 . 111 . 30 MET HB3 H 2.131 0.0 . 112 . 30 MET HB2 H 2.131 0.0 . 113 . 30 MET HG3 H 2.46 0.0 . 114 . 30 MET HG2 H 2.46 0.0 . 115 . 31 TYR H H 8.378 0.0 . 116 . 31 TYR HA H 4.53 0.0 . 117 . 31 TYR HB3 H 3.23 0.0 . 118 . 31 TYR HB2 H 2.74 0.0 . 119 . 31 TYR HD1 H 7.22 0.0 . 120 . 31 TYR HE1 H 6.85 0.0 . 121 . 31 TYR HE2 H 6.85 0.0 . 122 . 31 TYR HD2 H 7.22 0.0 . 123 . 32 PRO HA H 4.53 0.0 . 124 . 32 PRO HB3 H 2.21 0.0 . 125 . 32 PRO HB2 H 2.21 0.0 . 126 . 32 PRO HG3 H 1.92 0.0 . 127 . 32 PRO HG2 H 1.67 0.0 . 128 . 32 PRO HD3 H 3.89 0.0 . 129 . 32 PRO HD2 H 3.67 0.0 . 130 . 33 SER H H 9.03 0.0 . 131 . 33 SER HA H 4.86 0.0 . 132 . 33 SER HB3 H 4.0 0.0 . 133 . 33 SER HB2 H 4.0 0.0 . 134 . 34 ASN H H 7.27 0.0 . 135 . 34 ASN HA H 4.77 0.0 . 136 . 34 ASN HB3 H 2.86 0.0 . 137 . 34 ASN HB2 H 3.13 0.0 . 138 . 35 ASN H H 8.079 0.0 . 139 . 35 ASN HA H 4.709 0.0 . 140 . 35 ASN HB3 H 2.74 0.0 . 141 . 35 ASN HB2 H 2.56 0.0 . 142 . 35 ASN HD21 H 6.97 0.0 . 143 . 35 ASN HD22 H 7.59 0.0 . 144 . 36 CYS H H 8.31 0.0 . 145 . 36 CYS HA H 4.33 0.0 . 146 . 36 CYS HB3 H 4.13 0.0 . 147 . 36 CYS HB2 H 3.95 0.0 . 148 . 37 ASP H H 8.82 0.0 . 149 . 37 ASP HA H 4.77 0.0 . 150 . 37 ASP HB3 H 2.95 0.0 . 151 . 37 ASP HB2 H 2.73 0.0 . 152 . 38 LYS H H 7.59 0.0 . 153 . 38 LYS HA H 4.75 0.0 . 154 . 38 LYS HB3 H 1.87 0.0 . 155 . 38 LYS HB2 H 1.7 0.0 . 156 . 38 LYS HG3 H 1.44 0.0 . 157 . 38 LYS HG2 H 1.35 0.0 . 158 . 39 ILE H H 8.06 0.0 . 159 . 39 ILE HA H 4.42 0.0 . 160 . 39 ILE HB H 1.92 0.0 . 161 . 39 ILE HG13 H 1.66 0.0 . 162 . 39 ILE HG12 H 1.66 0.0 . 163 . 39 ILE HD1 H 0.92 0.0 . 164 . 39 ILE HG2 H 0.73 0.0 . 165 . 40 GLU H H 8.47 0.0 . 166 . 40 GLU HA H 4.77 0.0 . 167 . 40 GLU HB3 H 1.96 0.0 . 168 . 40 GLU HB2 H 1.96 0.0 . 169 . 40 GLU HG3 H 2.33 0.0 . 170 . 40 GLU HG2 H 2.33 0.0 . 171 . 41 VAL H H 9.23 0.0 . 172 . 41 VAL HA H 4.53 0.0 . 173 . 41 VAL HB H 2.21 0.0 . 174 . 41 VAL HG2 H 0.82 0.0 . 175 . 41 VAL HG1 H 0.76 0.0 . 176 . 42 ILE H H 8.78 0.0 . 177 . 42 ILE HA H 4.57 0.0 . 178 . 42 ILE HB H 1.74 0.0 . 179 . 42 ILE HG2 H 0.73 0.0 . 180 . 43 ILE H H 9.45 0.0 . 181 . 43 ILE HA H 4.837 0.0 . 182 . 43 ILE HB H 2.06 0.0 . 183 . 43 ILE HD1 H 0.69 0.0 . 184 . 43 ILE HG2 H 0.87 0.0 . 185 . 44 THR H H 9.11 0.0 . 186 . 44 THR HA H 4.6 0.0 . 187 . 44 THR HB H 4.01 0.0 . 188 . 44 THR HG2 H 1.29 0.0 . 189 . 45 LEU H H 8.9 0.0 . 190 . 45 LEU HA H 5.01 0.0 . 191 . 45 LEU HB3 H 1.81 0.0 . 192 . 45 LEU HB2 H 1.81 0.0 . 193 . 45 LEU HG H 1.67 0.0 . 194 . 45 LEU HD1 H 0.74 0.0 . 195 . 45 LEU HD2 H 0.74 0.0 . 196 . 46 LYS H H 8.31 0.0 . 197 . 48 ASN H H 8.9 0.0 . 198 . 48 ASN HA H 3.89 0.0 . 199 . 48 ASN HB3 H 2.06 0.0 . 200 . 48 ASN HB2 H 2.28 0.0 . 201 . 49 LYS H H 7.13 0.0 . 202 . 49 LYS HA H 4.22 0.0 . 203 . 49 LYS HB3 H 1.97 0.0 . 204 . 49 LYS HB2 H 1.8 0.0 . 205 . 49 LYS HG3 H 1.69 0.0 . 206 . 49 LYS HG2 H 1.65 0.0 . 207 . 49 LYS HD3 H 1.46 0.0 . 208 . 49 LYS HD2 H 1.46 0.0 . 209 . 50 GLY H H 8.52 0.0 . 210 . 50 GLY HA3 H 3.81 0.0 . 211 . 50 GLY HA2 H 4.47 0.0 . 212 . 51 GLN H H 8.35 0.0 . 213 . 51 GLN HA H 5.59 0.0 . 214 . 51 GLN HB3 H 1.95 0.0 . 215 . 51 GLN HB2 H 1.85 0.0 . 216 . 51 GLN HG3 H 2.29 0.0 . 217 . 51 GLN HG2 H 2.29 0.0 . 218 . 52 ARG H H 9.2 0.0 . 219 . 52 ARG HA H 4.78 0.0 . 220 . 52 ARG HB3 H 1.66 0.0 . 221 . 52 ARG HB2 H 1.45 0.0 . 222 . 52 ARG HG3 H 1.61 0.0 . 223 . 52 ARG HG2 H 1.52 0.0 . 224 . 52 ARG HD3 H 3.54 0.0 . 225 . 52 ARG HD2 H 3.08 0.0 . 226 . 52 ARG HE H 7.39 0.0 . 227 . 53 CYS H H 8.85 0.0 . 228 . 53 CYS HA H 5.42 0.0 . 229 . 53 CYS HB3 H 3.1 0.0 . 230 . 53 CYS HB2 H 3.6 0.0 . 231 . 54 LEU H H 8.56 0.0 . 232 . 54 LEU HA H 4.7 0.0 . 233 . 54 LEU HB3 H 1.5 0.0 . 234 . 54 LEU HB2 H 1.5 0.0 . 235 . 54 LEU HG H 1.22 0.0 . 236 . 54 LEU HD1 H 0.75 0.0 . 237 . 54 LEU HD2 H 0.67 0.0 . 238 . 60 GLN H H 8.69 0.0 . 239 . 60 GLN HA H 4.02 0.0 . 240 . 60 GLN HB3 H 2.18 0.0 . 241 . 60 GLN HB2 H 2.03 0.0 . 242 . 60 GLN HG3 H 2.47 0.0 . 243 . 60 GLN HG2 H 2.47 0.0 . 244 . 61 ALA H H 7.78 0.0 . 245 . 61 ALA HA H 3.82 0.0 . 246 . 61 ALA HB H 1.43 0.0 . 247 . 62 ARG H H 7.93 0.0 . 248 . 62 ARG HA H 3.94 0.0 . 249 . 62 ARG HB3 H 1.98 0.0 . 250 . 62 ARG HB2 H 1.93 0.0 . 251 . 62 ARG HG3 H 1.74 0.0 . 252 . 62 ARG HG2 H 1.74 0.0 . 253 . 63 LEU H H 7.69 0.0 . 254 . 63 LEU HA H 4.13 0.0 . 255 . 63 LEU HB3 H 1.68 0.0 . 256 . 63 LEU HB2 H 1.91 0.0 . 257 . 63 LEU HD1 H 0.95 0.0 . 258 . 63 LEU HD2 H 0.91 0.0 . 259 . 64 ILE H H 7.91 0.0 . 260 . 64 ILE HA H 3.65 0.0 . 261 . 64 ILE HB H 1.87 0.0 . 262 . 64 ILE HG13 H 1.04 0.0 . 263 . 64 ILE HG12 H 1.04 0.0 . 264 . 64 ILE HD1 H 0.63 0.0 . 265 . 64 ILE HG2 H 0.73 0.0 . 266 . 65 ILE H H 8.48 0.0 . 267 . 65 ILE HA H 3.61 0.0 . 268 . 65 ILE HB H 1.82 0.0 . 269 . 65 ILE HD1 H 0.91 0.0 . 270 . 65 ILE HG2 H 0.94 0.0 . 271 . 66 LYS H H 7.64 0.0 . 272 . 66 LYS HA H 4.14 0.0 . 273 . 66 LYS HB3 H 1.97 0.0 . 274 . 66 LYS HB2 H 1.97 0.0 . 275 . 67 LYS H H 7.85 0.0 . 276 . 67 LYS HA H 4.16 0.0 . 277 . 67 LYS HB3 H 1.97 0.0 . 278 . 67 LYS HB2 H 1.97 0.0 . 279 . 68 VAL H H 8.1 0.0 . 280 . 68 VAL HA H 4.07 0.0 . 281 . 68 VAL HB H 2.25 0.0 . 282 . 68 VAL HG2 H 1.05 0.0 . 283 . 68 VAL HG1 H 1.05 0.0 . 284 . 69 GLU H H 8.2 0.0 . 285 . 69 GLU HA H 4.31 0.0 . 286 . 69 GLU HB3 H 2.14 0.0 . 287 . 69 GLU HB2 H 2.14 0.0 . 288 . 69 GLU HG3 H 2.55 0.0 . 289 . 69 GLU HG2 H 2.39 0.0 . 290 . 70 ARG H H 7.96 0.0 . 291 . 70 ARG HA H 4.31 0.0 . 292 . 70 ARG HB3 H 1.94 0.0 . 293 . 70 ARG HB2 H 1.87 0.0 . 294 . 70 ARG HG3 H 1.67 0.0 . 295 . 70 ARG HG2 H 1.67 0.0 . 296 . 70 ARG HD3 H 3.22 0.0 . 297 . 70 ARG HD2 H 3.22 0.0 . 298 . 70 ARG HE H 7.19 0.0 . stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '3D 15N-separated NOESY' DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_3 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cytokine B11' _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 . 9 CYS HA H 4.58 0.0 . 2 . 9 CYS HB3 H 3.86 0.0 . 3 . 9 CYS HB2 H 2.75 0.0 . 4 . 10 LEU H H 10.5 0.0 . 5 . 10 LEU HA H 4.24 0.0 . 6 . 10 LEU HB3 H 1.78 0.0 . 7 . 10 LEU HB2 H 1.78 0.0 . 8 . 10 LEU HG H 1.45 0.0 . 9 . 10 LEU HD1 H 0.67 0.0 . 10 . 10 LEU HD2 H 0.87 0.0 . 11 . 11 CYS H H 9.03 0.0 . 12 . 11 CYS HA H 4.64 0.0 . 13 . 11 CYS HB3 H 3.21 0.0 . 14 . 11 CYS HB2 H 3.153 0.0 . 15 . 12 ILE H H 8.33 0.0 . 16 . 12 ILE HA H 4.24 0.0 . 17 . 12 ILE HB H 1.88 0.0 . 18 . 12 ILE HG13 H 1.18 0.0 . 19 . 12 ILE HG12 H 1.18 0.0 . 20 . 12 ILE HD1 H 0.88 0.0 . 21 . 12 ILE HG2 H 0.92 0.0 . 22 . 13 GLY H H 8.309 0.0 . 23 . 13 GLY HA3 H 4.28 0.0 . 24 . 13 GLY HA2 H 4.03 0.0 . 25 . 14 PRO HA H 4.4 0.0 . 26 . 14 PRO HB3 H 2.088 0.0 . 27 . 14 PRO HB2 H 2.039 0.0 . 28 . 14 PRO HG3 H 2.323 0.0 . 29 . 14 PRO HG2 H 2.115 0.0 . 30 . 14 PRO HD3 H 3.786 0.0 . 31 . 14 PRO HD2 H 3.62 0.0 . 32 . 15 GLY H H 8.28 0.0 . 33 . 15 GLY HA3 H 3.92 0.0 . 34 . 15 GLY HA2 H 3.92 0.0 . 35 . 16 VAL H H 8.54 0.0 . 36 . 16 VAL HA H 4.67 0.0 . 37 . 16 VAL HB H 2.39 0.0 . 38 . 16 VAL HG2 H 0.84 0.0 . 39 . 16 VAL HG1 H 1.07 0.0 . 40 . 17 LYS H H 8.66 0.0 . 41 . 17 LYS HA H 4.25 0.0 . 42 . 17 LYS HB3 H 1.93 0.0 . 43 . 17 LYS HB2 H 1.93 0.0 . 44 . 17 LYS HG3 H 1.78 0.0 . 45 . 17 LYS HG2 H 1.63 0.0 . 46 . 17 LYS HD3 H 1.48 0.0 . 47 . 17 LYS HD2 H 1.48 0.0 . 48 . 17 LYS HE3 H 3.04 0.0 . 49 . 17 LYS HE2 H 3.04 0.0 . 50 . 18 ALA H H 7.36 0.0 . 51 . 18 ALA HA H 4.75 0.0 . 52 . 18 ALA HB H 1.33 0.0 . 53 . 19 VAL H H 9.26 0.0 . 54 . 19 VAL HA H 4.32 0.0 . 55 . 19 VAL HB H 1.85 0.0 . 56 . 19 VAL HG2 H 0.84 0.0 . 57 . 19 VAL HG1 H 0.72 0.0 . 58 . 20 LYS H H 8.69 0.0 . 59 . 20 LYS HA H 4.23 0.0 . 60 . 20 LYS HB3 H 1.81 0.0 . 61 . 20 LYS HB2 H 1.81 0.0 . 62 . 20 LYS HG3 H 1.38 0.0 . 63 . 20 LYS HG2 H 1.38 0.0 . 64 . 20 LYS HD3 H 1.56 0.0 . 65 . 20 LYS HD2 H 1.56 0.0 . 66 . 20 LYS HE3 H 3.02 0.0 . 67 . 20 LYS HE2 H 3.02 0.0 . 68 . 21 VAL H H 8.39 0.0 . 69 . 21 VAL HA H 3.53 0.0 . 70 . 21 VAL HB H 2.05 0.0 . 71 . 21 VAL HG2 H 1.05 0.0 . 72 . 21 VAL HG1 H 0.97 0.0 . 73 . 22 ALA H H 8.26 0.0 . 74 . 22 ALA HA H 4.19 0.0 . 75 . 22 ALA HB H 1.4 0.0 . 76 . 23 ASP H H 7.68 0.0 . 77 . 23 ASP HA H 4.75 0.0 . 78 . 23 ASP HB3 H 3.01 0.0 . 79 . 23 ASP HB2 H 2.68 0.0 . 80 . 24 ILE H H 7.5 0.0 . 81 . 24 ILE HA H 3.622 0.0 . 82 . 24 ILE HB H 1.95 0.0 . 83 . 24 ILE HD1 H 0.6 0.0 . 84 . 24 ILE HG2 H 0.68 0.0 . 85 . 25 GLU H H 9.27 0.0 . 86 . 25 GLU HA H 4.41 0.0 . 87 . 25 GLU HB3 H 1.78 0.0 . 88 . 25 GLU HB2 H 1.78 0.0 . 89 . 25 GLU HG3 H 2.22 0.0 . 90 . 25 GLU HG2 H 2.22 0.0 . 91 . 26 LYS H H 7.77 0.0 . 92 . 26 LYS HA H 4.55 0.0 . 93 . 26 LYS HB3 H 1.79 0.0 . 94 . 26 LYS HB2 H 1.92 0.0 . 95 . 26 LYS HG3 H 1.32 0.0 . 96 . 26 LYS HG2 H 1.32 0.0 . 97 . 27 ALA H H 8.5 0.0 . 98 . 27 ALA HA H 5.22 0.0 . 99 . 27 ALA HB H 1.16 0.0 . 100 . 28 SER H H 8.85 0.0 . 101 . 28 SER HA H 4.81 0.0 . 102 . 28 SER HB3 H 3.8 0.0 . 103 . 28 SER HB2 H 3.61 0.0 . 104 . 29 ILE H H 8.51 0.0 . 105 . 29 ILE HA H 4.69 0.0 . 106 . 29 ILE HB H 1.74 0.0 . 107 . 29 ILE HD1 H 0.38 0.0 . 108 . 29 ILE HG2 H 0.41 0.0 . 109 . 30 MET H H 9.09 0.0 . 110 . 30 MET HA H 4.87 0.0 . 111 . 30 MET HB3 H 2.131 0.0 . 112 . 30 MET HB2 H 2.131 0.0 . 113 . 30 MET HG3 H 2.46 0.0 . 114 . 30 MET HG2 H 2.46 0.0 . 115 . 31 TYR H H 8.378 0.0 . 116 . 31 TYR HA H 4.53 0.0 . 117 . 31 TYR HB3 H 3.23 0.0 . 118 . 31 TYR HB2 H 2.74 0.0 . 119 . 31 TYR HD1 H 7.22 0.0 . 120 . 31 TYR HE1 H 6.85 0.0 . 121 . 31 TYR HE2 H 6.85 0.0 . 122 . 31 TYR HD2 H 7.22 0.0 . 123 . 32 PRO HA H 4.53 0.0 . 124 . 32 PRO HB3 H 2.21 0.0 . 125 . 32 PRO HB2 H 2.21 0.0 . 126 . 32 PRO HG3 H 1.92 0.0 . 127 . 32 PRO HG2 H 1.67 0.0 . 128 . 32 PRO HD3 H 3.89 0.0 . 129 . 32 PRO HD2 H 3.67 0.0 . 130 . 33 SER H H 9.03 0.0 . 131 . 33 SER HA H 4.86 0.0 . 132 . 33 SER HB3 H 4.0 0.0 . 133 . 33 SER HB2 H 4.0 0.0 . 134 . 34 ASN H H 7.27 0.0 . 135 . 34 ASN HA H 4.77 0.0 . 136 . 34 ASN HB3 H 2.86 0.0 . 137 . 34 ASN HB2 H 3.13 0.0 . 138 . 35 ASN H H 8.079 0.0 . 139 . 35 ASN HA H 4.709 0.0 . 140 . 35 ASN HB3 H 2.74 0.0 . 141 . 35 ASN HB2 H 2.56 0.0 . 142 . 35 ASN HD21 H 6.97 0.0 . 143 . 35 ASN HD22 H 7.59 0.0 . 144 . 36 CYS H H 8.31 0.0 . 145 . 36 CYS HA H 4.33 0.0 . 146 . 36 CYS HB3 H 4.13 0.0 . 147 . 36 CYS HB2 H 3.95 0.0 . 148 . 37 ASP H H 8.82 0.0 . 149 . 37 ASP HA H 4.77 0.0 . 150 . 37 ASP HB3 H 2.95 0.0 . 151 . 37 ASP HB2 H 2.73 0.0 . 152 . 38 LYS H H 7.59 0.0 . 153 . 38 LYS HA H 4.75 0.0 . 154 . 38 LYS HB3 H 1.87 0.0 . 155 . 38 LYS HB2 H 1.7 0.0 . 156 . 38 LYS HG3 H 1.44 0.0 . 157 . 38 LYS HG2 H 1.35 0.0 . 158 . 39 ILE H H 8.06 0.0 . 159 . 39 ILE HA H 4.42 0.0 . 160 . 39 ILE HB H 1.92 0.0 . 161 . 39 ILE HG13 H 1.66 0.0 . 162 . 39 ILE HG12 H 1.66 0.0 . 163 . 39 ILE HD1 H 0.92 0.0 . 164 . 39 ILE HG2 H 0.73 0.0 . 165 . 40 GLU H H 8.47 0.0 . 166 . 40 GLU HA H 4.77 0.0 . 167 . 40 GLU HB3 H 1.96 0.0 . 168 . 40 GLU HB2 H 1.96 0.0 . 169 . 40 GLU HG3 H 2.33 0.0 . 170 . 40 GLU HG2 H 2.33 0.0 . 171 . 41 VAL H H 9.23 0.0 . 172 . 41 VAL HA H 4.53 0.0 . 173 . 41 VAL HB H 2.21 0.0 . 174 . 41 VAL HG2 H 0.82 0.0 . 175 . 41 VAL HG1 H 0.76 0.0 . 176 . 42 ILE H H 8.78 0.0 . 177 . 42 ILE HA H 4.57 0.0 . 178 . 42 ILE HB H 1.74 0.0 . 179 . 42 ILE HG2 H 0.73 0.0 . 180 . 43 ILE H H 9.45 0.0 . 181 . 43 ILE HA H 4.837 0.0 . 182 . 43 ILE HB H 2.06 0.0 . 183 . 43 ILE HD1 H 0.69 0.0 . 184 . 43 ILE HG2 H 0.87 0.0 . 185 . 44 THR H H 9.11 0.0 . 186 . 44 THR HA H 4.6 0.0 . 187 . 44 THR HB H 4.01 0.0 . 188 . 44 THR HG2 H 1.29 0.0 . 189 . 45 LEU H H 8.9 0.0 . 190 . 45 LEU HA H 5.01 0.0 . 191 . 45 LEU HB3 H 1.81 0.0 . 192 . 45 LEU HB2 H 1.81 0.0 . 193 . 45 LEU HG H 1.67 0.0 . 194 . 45 LEU HD1 H 0.74 0.0 . 195 . 45 LEU HD2 H 0.74 0.0 . 196 . 46 LYS H H 8.31 0.0 . 197 . 48 ASN H H 8.9 0.0 . 198 . 48 ASN HA H 3.89 0.0 . 199 . 48 ASN HB3 H 2.06 0.0 . 200 . 48 ASN HB2 H 2.28 0.0 . 201 . 49 LYS H H 7.13 0.0 . 202 . 49 LYS HA H 4.22 0.0 . 203 . 49 LYS HB3 H 1.97 0.0 . 204 . 49 LYS HB2 H 1.8 0.0 . 205 . 49 LYS HG3 H 1.69 0.0 . 206 . 49 LYS HG2 H 1.65 0.0 . 207 . 49 LYS HD3 H 1.46 0.0 . 208 . 49 LYS HD2 H 1.46 0.0 . 209 . 50 GLY H H 8.52 0.0 . 210 . 50 GLY HA3 H 3.81 0.0 . 211 . 50 GLY HA2 H 4.47 0.0 . 212 . 51 GLN H H 8.35 0.0 . 213 . 51 GLN HA H 5.59 0.0 . 214 . 51 GLN HB3 H 1.95 0.0 . 215 . 51 GLN HB2 H 1.85 0.0 . 216 . 51 GLN HG3 H 2.29 0.0 . 217 . 51 GLN HG2 H 2.29 0.0 . 218 . 52 ARG H H 9.2 0.0 . 219 . 52 ARG HA H 4.78 0.0 . 220 . 52 ARG HB3 H 1.66 0.0 . 221 . 52 ARG HB2 H 1.45 0.0 . 222 . 52 ARG HG3 H 1.61 0.0 . 223 . 52 ARG HG2 H 1.52 0.0 . 224 . 52 ARG HD3 H 3.54 0.0 . 225 . 52 ARG HD2 H 3.08 0.0 . 226 . 52 ARG HE H 7.39 0.0 . 227 . 53 CYS H H 8.85 0.0 . 228 . 53 CYS HA H 5.42 0.0 . 229 . 53 CYS HB3 H 3.1 0.0 . 230 . 53 CYS HB2 H 3.6 0.0 . 231 . 54 LEU H H 8.56 0.0 . 232 . 54 LEU HA H 4.7 0.0 . 233 . 54 LEU HB3 H 1.5 0.0 . 234 . 54 LEU HB2 H 1.5 0.0 . 235 . 54 LEU HG H 1.22 0.0 . 236 . 54 LEU HD1 H 0.75 0.0 . 237 . 54 LEU HD2 H 0.67 0.0 . 238 . 60 GLN H H 8.69 0.0 . 239 . 60 GLN HA H 4.02 0.0 . 240 . 60 GLN HB3 H 2.18 0.0 . 241 . 60 GLN HB2 H 2.03 0.0 . 242 . 60 GLN HG3 H 2.47 0.0 . 243 . 60 GLN HG2 H 2.47 0.0 . 244 . 61 ALA H H 7.78 0.0 . 245 . 61 ALA HA H 3.82 0.0 . 246 . 61 ALA HB H 1.43 0.0 . 247 . 62 ARG H H 7.93 0.0 . 248 . 62 ARG HA H 3.94 0.0 . 249 . 62 ARG HB3 H 1.98 0.0 . 250 . 62 ARG HB2 H 1.93 0.0 . 251 . 62 ARG HG3 H 1.74 0.0 . 252 . 62 ARG HG2 H 1.74 0.0 . 253 . 63 LEU H H 7.69 0.0 . 254 . 63 LEU HA H 4.13 0.0 . 255 . 63 LEU HB3 H 1.68 0.0 . 256 . 63 LEU HB2 H 1.91 0.0 . 257 . 63 LEU HD1 H 0.95 0.0 . 258 . 63 LEU HD2 H 0.91 0.0 . 259 . 64 ILE H H 7.91 0.0 . 260 . 64 ILE HA H 3.65 0.0 . 261 . 64 ILE HB H 1.87 0.0 . 262 . 64 ILE HG13 H 1.04 0.0 . 263 . 64 ILE HG12 H 1.04 0.0 . 264 . 64 ILE HD1 H 0.63 0.0 . 265 . 64 ILE HG2 H 0.73 0.0 . 266 . 65 ILE H H 8.48 0.0 . 267 . 65 ILE HA H 3.61 0.0 . 268 . 65 ILE HB H 1.82 0.0 . 269 . 65 ILE HD1 H 0.91 0.0 . 270 . 65 ILE HG2 H 0.94 0.0 . 271 . 66 LYS H H 7.64 0.0 . 272 . 66 LYS HA H 4.14 0.0 . 273 . 66 LYS HB3 H 1.97 0.0 . 274 . 66 LYS HB2 H 1.97 0.0 . 275 . 67 LYS H H 7.85 0.0 . 276 . 67 LYS HA H 4.16 0.0 . 277 . 67 LYS HB3 H 1.97 0.0 . 278 . 67 LYS HB2 H 1.97 0.0 . 279 . 68 VAL H H 8.1 0.0 . 280 . 68 VAL HA H 4.07 0.0 . 281 . 68 VAL HB H 2.25 0.0 . 282 . 68 VAL HG2 H 1.05 0.0 . 283 . 68 VAL HG1 H 1.05 0.0 . 284 . 69 GLU H H 8.2 0.0 . 285 . 69 GLU HA H 4.31 0.0 . 286 . 69 GLU HB3 H 2.14 0.0 . 287 . 69 GLU HB2 H 2.14 0.0 . 288 . 69 GLU HG3 H 2.55 0.0 . 289 . 69 GLU HG2 H 2.39 0.0 . 290 . 70 ARG H H 7.96 0.0 . 291 . 70 ARG HA H 4.31 0.0 . 292 . 70 ARG HB3 H 1.94 0.0 . 293 . 70 ARG HB2 H 1.87 0.0 . 294 . 70 ARG HG3 H 1.67 0.0 . 295 . 70 ARG HG2 H 1.67 0.0 . 296 . 70 ARG HD3 H 3.22 0.0 . 297 . 70 ARG HD2 H 3.22 0.0 . 298 . 70 ARG HE H 7.19 0.0 . stop_ save_