data_4686 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Human CC Chemokine I-309, Structural Consequences of the Additional Disulfide Bond. ; _BMRB_accession_number 4686 _BMRB_flat_file_name bmr4686.str _Entry_type original _Submission_date 2000-03-10 _Accession_date 2000-03-10 _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 Keizer David W . 2 Crump Matthew P . 3 Lee 'Tae Woo' . . 4 Slupsky Carolyn M . 5 Clark-Lewis Ian . . 6 Sykes Brian D . 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" 367 "coupling constants" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-16 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Human CC Chemokine I-309, Structural Consequences of the Additional Disulfide Bond. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20281327 _PubMed_ID 10821677 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keizer David W . 2 Crump Matthew P . 3 Lee 'Tae Woo' . . 4 Slupsky Carolyn M . 5 Clark-Lewis Ian . . 6 Sykes Brian D . stop_ _Journal_abbreviation Biochemistry _Journal_volume 39 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6053 _Page_last 6059 _Year 2000 _Details . loop_ _Keyword I-309 chemokine stop_ save_ ################################## # Molecular system description # ################################## save_system_I-309 _Saveframe_category molecular_system _Mol_system_name I-309 _Abbreviation_common I-309 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'I309 monomer' $I-309 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_I-309 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human I-309 chemokine' _Abbreviation_common I-309 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; SKSMQVPFSRCCFSFAEQEI PLRAILCYRNTSSICSNEGL IFKLKRGKEACALDTVGWVQ RHRKMLRHCPSKRK ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 SER 4 MET 5 GLN 6 VAL 7 PRO 8 PHE 9 SER 10 ARG 11 CYS 12 CYS 13 PHE 14 SER 15 PHE 16 ALA 17 GLU 18 GLN 19 GLU 20 ILE 21 PRO 22 LEU 23 ARG 24 ALA 25 ILE 26 LEU 27 CYS 28 TYR 29 ARG 30 ASN 31 THR 32 SER 33 SER 34 ILE 35 CYS 36 SER 37 ASN 38 GLU 39 GLY 40 LEU 41 ILE 42 PHE 43 LYS 44 LEU 45 LYS 46 ARG 47 GLY 48 LYS 49 GLU 50 ALA 51 CYS 52 ALA 53 LEU 54 ASP 55 THR 56 VAL 57 GLY 58 TRP 59 VAL 60 GLN 61 ARG 62 HIS 63 ARG 64 LYS 65 MET 66 LEU 67 ARG 68 HIS 69 CYS 70 PRO 71 SER 72 LYS 73 ARG 74 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 1EL0 "Solution Structure Of The Human Cc Chemokine, I-309" 100.00 74 100.00 100.00 1.89e-46 PDB 4OIJ "X-ray Crystal Structure Of Racemic Non-glycosylated Chemokine Ser-ccl1" 100.00 74 100.00 100.00 1.89e-46 PDB 4OIK "(quasi-)racemic X-ray Crystal Structure Of Glycosylated Chemokine Ser- Ccl1" 100.00 74 100.00 100.00 1.89e-46 DBJ BAG35116 "unnamed protein product [Homo sapiens]" 100.00 96 100.00 100.00 1.39e-46 DBJ BAI46931 "chemokine (C-C motif) ligand 1 [synthetic construct]" 100.00 96 100.00 100.00 1.39e-46 GB AAA52705 "secreted protein I-309 [Homo sapiens]" 100.00 96 100.00 100.00 1.39e-46 GB AAA61196 "secreted protein I-309 [Homo sapiens]" 100.00 96 100.00 100.00 1.39e-46 GB AAI05074 "Small inducible cytokine A1, precursor [Homo sapiens]" 100.00 96 100.00 100.00 1.39e-46 GB AAI05076 "Small inducible cytokine A1, precursor [Homo sapiens]" 100.00 96 100.00 100.00 1.39e-46 GB AAI11915 "CCL1 protein, partial [synthetic construct]" 100.00 96 100.00 100.00 1.39e-46 REF NP_002972 "C-C motif chemokine 1 precursor [Homo sapiens]" 100.00 96 100.00 100.00 1.39e-46 REF XP_003315573 "PREDICTED: LOW QUALITY PROTEIN: C-C motif chemokine 1 [Pan troglodytes]" 100.00 96 97.30 97.30 2.44e-44 REF XP_003818051 "PREDICTED: C-C motif chemokine 1 [Pan paniscus]" 100.00 96 98.65 98.65 1.96e-45 REF XP_004041993 "PREDICTED: c-C motif chemokine 1 [Gorilla gorilla gorilla]" 100.00 96 97.30 97.30 1.07e-44 SP P22362 "RecName: Full=C-C motif chemokine 1; AltName: Full=Small-inducible cytokine A1; AltName: Full=T lymphocyte-secreted protein I-3" 100.00 96 100.00 100.00 1.39e-46 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'I309 monomer' 11 CYS SG 'I309 monomer' 35 CYS SG single disulfide 'I309 monomer' 12 CYS SG 'I309 monomer' 51 CYS SG single disulfide 'I309 monomer' 27 CYS SG 'I309 monomer' 69 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $I-309 human 9606 Eukaryota Metazoa Homo Sapien 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 $I-309 'chemical synthesis' . . . . . 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 $I-309 2.2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-con_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 pH temperature 303 0.5 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.05 0.1 pH temperature 303 0.5 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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-con_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'I309 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 LYS H H 8.29 0.02 1 2 . 2 LYS HA H 4.42 0.02 1 3 . 2 LYS HB2 H 2.11 0.02 2 4 . 2 LYS HB3 H 2.37 0.02 2 5 . 2 LYS HG3 H 2.00 0.02 2 6 . 3 SER H H 8.55 0.02 1 7 . 3 SER HA H 4.48 0.02 1 8 . 3 SER HB3 H 3.83 0.02 2 9 . 4 MET H H 8.42 0.02 1 10 . 4 MET HA H 4.51 0.02 1 11 . 4 MET HB2 H 1.99 0.02 2 12 . 4 MET HB3 H 2.09 0.02 2 13 . 4 MET HG2 H 2.53 0.02 2 14 . 4 MET HG3 H 2.56 0.02 2 15 . 5 GLN H H 8.29 0.02 1 16 . 5 GLN HA H 4.49 0.02 1 17 . 5 GLN HB3 H 3.80 0.02 2 18 . 6 VAL H H 8.19 0.02 1 19 . 6 VAL HA H 4.40 0.02 1 20 . 6 VAL HB H 2.06 0.02 1 21 . 6 VAL HG1 H 0.95 0.02 2 22 . 6 VAL HG2 H 0.92 0.02 2 23 . 7 PRO HA H 4.38 0.02 1 24 . 7 PRO HB2 H 1.83 0.02 2 25 . 7 PRO HB3 H 2.21 0.02 2 26 . 7 PRO HG3 H 1.96 0.02 2 27 . 7 PRO HD2 H 3.66 0.02 2 28 . 7 PRO HD3 H 3.83 0.02 2 29 . 8 PHE H H 8.19 0.02 1 30 . 8 PHE HA H 4.56 0.02 1 31 . 8 PHE HB3 H 3.11 0.02 2 32 . 8 PHE HD1 H 7.25 0.02 3 33 . 8 PHE HE1 H 7.33 0.02 3 34 . 8 PHE HZ H 7.28 0.02 1 35 . 9 SER H H 8.12 0.02 1 36 . 9 SER HA H 4.39 0.02 1 37 . 9 SER HB3 H 3.83 0.02 2 38 . 10 ARG H H 8.21 0.02 1 39 . 10 ARG HA H 4.42 0.02 1 40 . 10 ARG HB2 H 1.78 0.02 2 41 . 10 ARG HB3 H 1.89 0.02 2 42 . 10 ARG HG3 H 1.62 0.02 2 43 . 10 ARG HD2 H 3.19 0.02 2 44 . 10 ARG HD3 H 3.23 0.02 2 45 . 10 ARG HE H 6.39 0.02 1 46 . 11 CYS H H 8.11 0.02 1 47 . 11 CYS HA H 4.97 0.02 1 48 . 11 CYS HB2 H 2.53 0.02 1 49 . 11 CYS HB3 H 3.11 0.02 1 50 . 12 CYS H H 8.53 0.02 1 51 . 12 CYS HA H 4.54 0.02 1 52 . 12 CYS HB2 H 2.36 0.02 2 53 . 12 CYS HB3 H 2.75 0.02 2 54 . 13 PHE H H 8.74 0.02 1 55 . 13 PHE HA H 4.50 0.02 1 56 . 13 PHE HB2 H 2.83 0.02 2 57 . 13 PHE HB3 H 3.24 0.02 2 58 . 13 PHE HD1 H 7.24 0.02 3 59 . 14 SER H H 7.38 0.02 1 60 . 14 SER HA H 4.46 0.02 1 61 . 14 SER HB3 H 3.77 0.02 2 62 . 15 PHE H H 8.47 0.02 1 63 . 15 PHE HA H 4.74 0.02 1 64 . 15 PHE HB2 H 3.20 0.02 2 65 . 15 PHE HB3 H 2.82 0.02 2 66 . 15 PHE HD1 H 6.98 0.02 3 67 . 15 PHE HE1 H 7.05 0.02 3 68 . 15 PHE HZ H 7.01 0.02 1 69 . 16 ALA H H 9.00 0.02 1 70 . 16 ALA HA H 4.50 0.02 1 71 . 16 ALA HB H 1.73 0.02 1 72 . 17 GLU H H 8.78 0.02 1 73 . 17 GLU HA H 4.51 0.02 1 74 . 17 GLU HB2 H 2.08 0.02 2 75 . 17 GLU HB3 H 2.25 0.02 2 76 . 17 GLU HG2 H 2.40 0.02 2 77 . 17 GLU HG3 H 2.51 0.02 2 78 . 18 GLN H H 7.82 0.02 1 79 . 18 GLN HA H 4.36 0.02 1 80 . 18 GLN HB2 H 1.87 0.02 2 81 . 18 GLN HB3 H 1.96 0.02 2 82 . 18 GLN HG3 H 2.30 0.02 2 83 . 19 GLU HA H 1.77 0.02 1 84 . 19 GLU HB3 H 0.84 0.02 2 85 . 20 ILE HA H 4.48 0.02 1 86 . 20 ILE HB H 1.57 0.02 2 87 . 20 ILE HG12 H 1.38 0.02 1 88 . 20 ILE HG13 H 1.38 0.02 1 89 . 20 ILE HG2 H 0.90 0.02 1 90 . 20 ILE HD1 H 0.65 0.02 1 91 . 21 PRO HA H 4.31 0.02 1 92 . 21 PRO HB2 H 2.17 0.02 2 93 . 21 PRO HB3 H 2.26 0.02 2 94 . 21 PRO HG2 H 1.90 0.02 2 95 . 21 PRO HG3 H 2.02 0.02 2 96 . 21 PRO HD2 H 3.48 0.02 2 97 . 21 PRO HD3 H 3.75 0.02 2 98 . 22 LEU H H 8.47 0.02 1 99 . 22 LEU HA H 3.39 0.02 1 100 . 22 LEU HB2 H 1.49 0.02 1 101 . 22 LEU HB3 H 0.99 0.02 1 102 . 22 LEU HG H 1.29 0.02 1 103 . 22 LEU HD1 H 0.55 0.02 2 104 . 22 LEU HD2 H 0.71 0.02 2 105 . 23 ARG H H 8.29 0.02 1 106 . 23 ARG HA H 4.34 0.02 1 107 . 23 ARG HB2 H 1.73 0.02 2 108 . 23 ARG HB3 H 1.82 0.02 2 109 . 23 ARG HG3 H 1.41 0.02 2 110 . 23 ARG HD3 H 2.99 0.02 2 111 . 24 ALA H H 7.84 0.02 1 112 . 24 ALA HA H 4.41 0.02 1 113 . 24 ALA HB H 1.48 0.02 1 114 . 25 ILE H H 7.79 0.02 1 115 . 25 ILE HA H 4.09 0.02 1 116 . 25 ILE HB H 1.81 0.02 1 117 . 25 ILE HG12 H 0.40 0.02 2 118 . 25 ILE HG13 H 1.73 0.02 2 119 . 25 ILE HG2 H 1.02 0.02 1 120 . 25 ILE HD1 H 0.25 0.02 1 121 . 26 LEU H H 9.49 0.02 1 122 . 26 LEU HA H 4.36 0.02 1 123 . 26 LEU HB2 H 1.39 0.02 2 124 . 26 LEU HB3 H 1.70 0.02 2 125 . 26 LEU HG H 1.49 0.02 1 126 . 26 LEU HD1 H 0.92 0.02 1 127 . 26 LEU HD2 H 0.92 0.02 1 128 . 27 CYS H H 8.01 0.02 1 129 . 27 CYS HA H 5.12 0.02 1 130 . 27 CYS HB2 H 3.25 0.02 2 131 . 27 CYS HB3 H 3.67 0.02 2 132 . 28 TYR H H 8.39 0.02 1 133 . 28 TYR HA H 6.12 0.02 1 134 . 28 TYR HB2 H 2.72 0.02 2 135 . 28 TYR HB3 H 2.83 0.02 2 136 . 28 TYR HD1 H 6.67 0.02 3 137 . 28 TYR HE1 H 6.70 0.02 3 138 . 29 ARG H H 9.32 0.02 1 139 . 29 ARG HA H 4.36 0.02 1 140 . 29 ARG HB3 H 1.68 0.02 2 141 . 29 ARG HG2 H 1.37 0.02 2 142 . 29 ARG HG3 H 1.49 0.02 2 143 . 29 ARG HD3 H 3.09 0.02 2 144 . 30 ASN H H 8.71 0.02 1 145 . 30 ASN HA H 5.18 0.02 1 146 . 30 ASN HB2 H 2.66 0.02 2 147 . 30 ASN HB3 H 3.14 0.02 2 148 . 31 THR H H 8.04 0.02 1 149 . 31 THR HA H 4.39 0.02 1 150 . 31 THR HB H 4.31 0.02 2 151 . 31 THR HG2 H 1.19 0.02 1 152 . 32 SER H H 8.23 0.02 1 153 . 32 SER HA H 4.50 0.02 1 154 . 32 SER HB2 H 3.98 0.02 2 155 . 32 SER HB3 H 4.02 0.02 2 156 . 33 SER H H 8.78 0.02 1 157 . 33 SER HA H 4.30 0.02 1 158 . 33 SER HB3 H 4.00 0.02 2 159 . 34 ILE H H 7.32 0.02 1 160 . 34 ILE HA H 4.25 0.02 1 161 . 34 ILE HB H 2.01 0.02 1 162 . 34 ILE HG12 H 1.33 0.02 2 163 . 34 ILE HG13 H 1.23 0.02 2 164 . 34 ILE HG2 H 0.89 0.02 1 165 . 34 ILE HD1 H 0.83 0.02 1 166 . 35 CYS H H 7.57 0.02 1 167 . 35 CYS HA H 4.60 0.02 1 168 . 35 CYS HB2 H 2.92 0.02 1 169 . 35 CYS HB3 H 3.43 0.02 1 170 . 36 SER H H 8.75 0.02 1 171 . 36 SER HA H 4.23 0.02 1 172 . 36 SER HB3 H 3.95 0.02 2 173 . 37 ASN H H 8.63 0.02 1 174 . 37 ASN HA H 4.82 0.02 1 175 . 37 ASN HB2 H 2.57 0.02 2 176 . 37 ASN HB3 H 2.62 0.02 2 177 . 37 ASN HD21 H 7.58 0.02 1 178 . 37 ASN HD22 H 7.58 0.02 1 179 . 38 GLU H H 7.14 0.02 1 180 . 38 GLU HA H 2.94 0.02 1 181 . 38 GLU HB2 H 1.02 0.02 2 182 . 38 GLU HB3 H 1.36 0.02 2 183 . 38 GLU HG2 H 1.60 0.02 2 184 . 38 GLU HG3 H 1.74 0.02 2 185 . 39 GLY H H 8.27 0.02 1 186 . 39 GLY HA2 H 4.40 0.02 2 187 . 39 GLY HA3 H 3.87 0.02 2 188 . 40 LEU H H 8.95 0.02 1 189 . 40 LEU HA H 4.86 0.02 1 190 . 40 LEU HB2 H 0.90 0.02 2 191 . 40 LEU HB3 H 1.11 0.02 2 192 . 40 LEU HG H 1.26 0.02 1 193 . 40 LEU HD1 H 0.33 0.02 2 194 . 40 LEU HD2 H 0.42 0.02 2 195 . 41 ILE H H 8.74 0.02 1 196 . 41 ILE HA H 4.41 0.02 1 197 . 41 ILE HB H 1.50 0.02 1 198 . 41 ILE HG12 H 1.22 0.02 2 199 . 41 ILE HG13 H 1.36 0.02 2 200 . 41 ILE HG2 H 0.72 0.02 1 201 . 41 ILE HD1 H 0.86 0.02 1 202 . 42 PHE H H 9.49 0.02 1 203 . 42 PHE HA H 5.16 0.02 1 204 . 42 PHE HB2 H 3.04 0.02 2 205 . 42 PHE HD1 H 7.23 0.02 3 206 . 42 PHE HE1 H 7.09 0.02 3 207 . 42 PHE HZ H 7.16 0.02 1 208 . 43 LYS H H 8.82 0.02 1 209 . 43 LYS HA H 4.69 0.02 1 210 . 43 LYS HB3 H 2.32 0.02 2 211 . 43 LYS HG3 H 1.78 0.02 2 212 . 43 LYS HD3 H 1.48 0.02 2 213 . 44 LEU H H 8.88 0.02 1 214 . 44 LEU HA H 4.91 0.02 1 215 . 44 LEU HB3 H 1.79 0.02 2 216 . 44 LEU HD1 H 0.81 0.02 2 217 . 45 LYS H H 7.68 0.02 1 218 . 45 LYS HA H 4.84 0.02 1 219 . 45 LYS HB3 H 1.77 0.02 2 220 . 45 LYS HB2 H 1.90 0.02 2 221 . 46 ARG H H 8.35 0.02 1 222 . 46 ARG HA H 4.31 0.02 1 223 . 46 ARG HG3 H 1.62 0.02 2 224 . 46 ARG HG2 H 1.86 0.02 2 225 . 47 GLY H H 7.90 0.02 1 226 . 47 GLY HA2 H 3.78 0.02 2 227 . 47 GLY HA3 H 4.34 0.02 2 228 . 48 LYS H H 7.41 0.02 1 229 . 48 LYS HA H 4.48 0.02 1 230 . 48 LYS HB2 H 1.84 0.02 2 231 . 48 LYS HB3 H 1.95 0.02 2 232 . 48 LYS HG2 H 1.44 0.02 2 233 . 48 LYS HG3 H 1.70 0.02 2 234 . 49 GLU H H 8.23 0.02 1 235 . 49 GLU HA H 5.31 0.02 1 236 . 49 GLU HB2 H 1.90 0.02 1 237 . 49 GLU HB3 H 1.90 0.02 1 238 . 49 GLU HG3 H 2.16 0.02 2 239 . 49 GLU HG2 H 2.36 0.02 2 240 . 50 ALA H H 8.83 0.02 1 241 . 50 ALA HA H 4.85 0.02 1 242 . 50 ALA HB H 1.53 0.02 1 243 . 51 CYS H H 8.97 0.02 1 244 . 51 CYS HA H 5.69 0.02 1 245 . 51 CYS HB2 H 3.46 0.02 1 246 . 51 CYS HB3 H 2.94 0.02 1 247 . 52 ALA H H 9.19 0.02 1 248 . 52 ALA HA H 4.88 0.02 1 249 . 52 ALA HB H 1.33 0.02 1 250 . 53 LEU H H 8.53 0.02 1 251 . 53 LEU HA H 4.22 0.02 1 252 . 53 LEU HB2 H 1.26 0.02 2 253 . 53 LEU HB3 H 1.38 0.02 2 254 . 53 LEU HG H 1.08 0.02 1 255 . 53 LEU HD1 H 0.50 0.02 2 256 . 53 LEU HD2 H 0.29 0.02 2 257 . 54 ASP H H 8.27 0.02 1 258 . 54 ASP HA H 4.11 0.02 1 259 . 54 ASP HB2 H 2.36 0.02 2 260 . 54 ASP HB3 H 2.59 0.02 2 261 . 55 THR H H 7.78 0.02 1 262 . 55 THR HA H 3.99 0.02 1 263 . 55 THR HB H 4.32 0.02 1 264 . 55 THR HG2 H 1.14 0.02 1 265 . 56 VAL H H 7.08 0.02 1 266 . 56 VAL HA H 3.88 0.02 1 267 . 56 VAL HB H 1.80 0.02 1 268 . 56 VAL HG1 H 0.78 0.02 2 269 . 56 VAL HG2 H 0.89 0.02 2 270 . 57 GLY H H 8.76 0.02 1 271 . 57 GLY HA2 H 3.67 0.02 2 272 . 57 GLY HA3 H 4.00 0.02 2 273 . 58 TRP H H 8.26 0.02 1 274 . 58 TRP HA H 4.18 0.02 1 275 . 58 TRP HB2 H 3.08 0.02 2 276 . 58 TRP HD1 H 7.49 0.02 1 277 . 58 TRP HE1 H 10.20 0.02 1 278 . 58 TRP HE3 H 6.34 0.02 1 279 . 58 TRP HZ2 H 7.24 0.02 1 280 . 58 TRP HZ3 H 6.49 0.02 1 281 . 58 TRP HH2 H 6.79 0.02 1 282 . 59 VAL H H 6.11 0.02 1 283 . 59 VAL HA H 2.87 0.02 1 284 . 59 VAL HB H 1.82 0.02 1 285 . 59 VAL HG1 H -0.50 0.02 2 286 . 59 VAL HG2 H 0.49 0.02 2 287 . 60 GLN H H 7.30 0.02 1 288 . 60 GLN HA H 3.78 0.02 1 289 . 60 GLN HB2 H 2.01 0.02 2 290 . 60 GLN HB3 H 2.14 0.02 2 291 . 60 GLN HG2 H 2.31 0.02 2 292 . 60 GLN HG3 H 2.39 0.02 2 293 . 61 ARG H H 7.85 0.02 1 294 . 61 ARG HA H 4.08 0.02 1 295 . 61 ARG HB2 H 1.85 0.02 2 296 . 61 ARG HB3 H 1.97 0.02 2 297 . 61 ARG HG3 H 1.62 0.02 2 298 . 61 ARG HD2 H 3.22 0.02 2 299 . 61 ARG HD3 H 3.33 0.02 2 300 . 62 HIS H H 8.60 0.02 1 301 . 62 HIS HA H 4.47 0.02 1 302 . 62 HIS HB2 H 3.47 0.02 1 303 . 62 HIS HB3 H 2.99 0.02 1 304 . 62 HIS HD1 H 6.52 0.02 1 305 . 62 HIS HE1 H 8.08 0.02 1 306 . 63 ARG H H 8.33 0.02 1 307 . 63 ARG HA H 3.51 0.02 1 308 . 63 ARG HB2 H 1.61 0.02 2 309 . 63 ARG HB3 H 1.76 0.02 2 310 . 63 ARG HG2 H 1.04 0.02 2 311 . 63 ARG HG3 H 1.36 0.02 2 312 . 63 ARG HD3 H 2.90 0.02 2 313 . 64 LYS H H 7.27 0.02 1 314 . 64 LYS HA H 4.21 0.02 1 315 . 64 LYS HB2 H 1.95 0.02 2 316 . 64 LYS HG2 H 1.56 0.02 2 317 . 64 LYS HG3 H 1.67 0.02 2 318 . 65 MET HE H 3.07 0.02 1 319 . 65 MET H H 7.70 0.02 1 320 . 65 MET HA H 4.68 0.02 1 321 . 65 MET HB2 H 2.03 0.02 2 322 . 65 MET HB3 H 2.36 0.02 2 323 . 65 MET HG2 H 2.63 0.02 2 324 . 65 MET HG3 H 2.73 0.02 2 325 . 66 LEU H H 7.45 0.02 1 326 . 66 LEU HA H 4.78 0.02 1 327 . 66 LEU HB2 H 1.95 0.02 1 328 . 66 LEU HB3 H 1.63 0.02 1 329 . 66 LEU HG H 1.78 0.02 1 330 . 66 LEU HD1 H 0.84 0.02 1 331 . 66 LEU HD2 H 0.84 0.02 1 332 . 67 ARG H H 8.70 0.02 1 333 . 67 ARG HA H 4.69 0.02 1 334 . 67 ARG HB3 H 1.95 0.02 2 335 . 67 ARG HG3 H 1.48 0.02 2 336 . 67 ARG HD3 H 3.29 0.02 2 337 . 68 HIS H H 8.67 0.02 1 338 . 68 HIS HA H 4.18 0.02 1 339 . 68 HIS HB3 H 2.97 0.02 2 340 . 68 HIS HD1 H 7.11 0.02 1 341 . 68 HIS HE1 H 8.50 0.02 1 342 . 69 CYS H H 9.13 0.02 1 343 . 69 CYS HA H 4.75 0.02 1 344 . 69 CYS HB2 H 2.37 0.02 1 345 . 69 CYS HB3 H 3.35 0.02 1 346 . 70 PRO HA H 4.57 0.02 1 347 . 70 PRO HB2 H 1.98 0.02 2 348 . 70 PRO HB3 H 2.36 0.02 2 349 . 70 PRO HG2 H 2.07 0.02 2 350 . 70 PRO HG3 H 2.64 0.02 2 351 . 70 PRO HD2 H 3.66 0.02 2 352 . 70 PRO HD3 H 3.84 0.02 2 353 . 71 SER H H 8.40 0.02 1 354 . 71 SER HA H 4.44 0.02 1 355 . 71 SER HB3 H 3.85 0.02 2 356 . 72 LYS H H 7.94 0.02 1 357 . 72 LYS HA H 4.12 0.02 1 358 . 72 LYS HB2 H 1.81 0.02 2 359 . 72 LYS HB3 H 1.70 0.02 2 360 . 72 LYS HG2 H 1.64 0.02 2 361 . 72 LYS HG3 H 1.40 0.02 2 362 . 73 ARG H H 8.38 0.02 1 363 . 73 ARG HA H 4.31 0.02 1 364 . 73 ARG HB2 H 1.76 0.02 2 365 . 73 ARG HB3 H 1.86 0.02 2 366 . 73 ARG HG3 H 1.64 0.02 2 367 . 73 ARG HD3 H 3.20 0.02 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-con_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'I309 monomer' _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 2 LYS H 2 LYS HA 7.1 . . . 2 3JHNHA 3 SER H 3 SER HA 7.9 . . . 3 3JHNHA 4 MET H 4 MET HA 6.8 . . . 4 3JHNHA 5 GLN H 5 GLN HA 6.9 . . . 5 3JHNHA 6 VAL H 6 VAL HA 7.4 . . . 6 3JHNHA 9 SER H 9 SER HA 6.5 . . . 7 3JHNHA 11 CYS H 11 CYS HA 8.2 . . . 8 3JHNHA 13 PHE H 13 PHE HA 6.8 . . . 9 3JHNHA 14 SER H 14 SER HA 6.7 . . . 10 3JHNHA 15 PHE H 15 PHE HA 9.2 . . . 11 3JHNHA 16 ALA H 16 ALA HA 5.8 . . . 12 3JHNHA 17 GLU H 17 GLU HA 6.8 . . . 13 3JHNHA 18 GLN H 18 GLN HA 7.7 . . . 14 3JHNHA 20 ILE H 20 ILE HA 7.3 . . . 15 3JHNHA 22 LEU H 22 LEU HA 8.0 . . . 16 3JHNHA 23 ARG H 23 ARG HA 6.6 . . . 17 3JHNHA 24 ALA H 24 ALA HA 7.5 . . . 18 3JHNHA 25 ILE H 25 ILE HA 8.3 . . . 19 3JHNHA 26 LEU H 26 LEU HA 8.6 . . . 20 3JHNHA 27 CYS H 27 CYS HA 5.2 . . . 21 3JHNHA 28 TYR H 28 TYR HA 9.9 . . . 22 3JHNHA 29 ARG H 29 ARG HA 8.6 . . . 23 3JHNHA 30 ASN H 30 ASN HA 7.2 . . . 24 3JHNHA 31 THR H 31 THR HA 6.9 . . . 25 3JHNHA 34 ILE H 34 ILE HA 6.2 . . . 26 3JHNHA 36 SER H 36 SER HA 7.1 . . . 27 3JHNHA 40 LEU H 40 LEU HA 9.7 . . . 28 3JHNHA 41 ILE H 41 ILE HA 9.3 . . . 29 3JHNHA 42 PHE H 42 PHE HA 8.3 . . . 30 3JHNHA 43 LYS H 43 LYS HA 6.5 . . . 31 3JHNHA 44 LEU H 44 LEU HA 6.3 . . . 32 3JHNHA 45 LYS H 45 LYS HA 8.3 . . . 33 3JHNHA 46 ARG H 46 ARG HA 6.9 . . . 34 3JHNHA 48 LYS H 48 LYS HA 7.2 . . . 35 3JHNHA 49 GLU H 49 GLU HA 8.1 . . . 36 3JHNHA 50 ALA H 50 ALA HA 8.4 . . . 37 3JHNHA 51 CYS H 51 CYS HA 8.4 . . . 38 3JHNHA 52 ALA H 52 ALA HA 7.5 . . . 39 3JHNHA 53 LEU H 53 LEU HA 7.1 . . . 40 3JHNHA 54 ASP H 54 ASP HA 5.3 . . . 41 3JHNHA 56 VAL H 56 VAL HA 7.2 . . . 42 3JHNHA 58 TRP H 58 TRP HA 5.9 . . . 43 3JHNHA 59 VAL H 59 VAL HA 7.8 . . . 44 3JHNHA 60 GLN H 60 GLN HA 5.6 . . . 45 3JHNHA 61 ARG H 61 ARG HA 5.3 . . . 46 3JHNHA 62 HIS H 62 HIS HA 6.9 . . . 47 3JHNHA 63 ARG H 63 ARG HA 6.2 . . . 48 3JHNHA 64 LYS H 64 LYS HA 6.1 . . . 49 3JHNHA 65 MET H 65 MET HA 8.7 . . . 50 3JHNHA 66 LEU H 66 LEU HA 9.1 . . . 51 3JHNHA 67 ARG H 67 ARG HA 8.2 . . . 52 3JHNHA 68 HIS H 68 HIS HA 4.1 . . . 53 3JHNHA 69 CYS H 69 CYS HA 5.8 . . . 54 3JHNHA 73 ARG H 73 ARG HA 6.9 . . . stop_ save_