data_4686 #Corrected using PDB structure: 1EL0A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 2 K HA 4.38 3.64 # 8 F HA 4.52 3.57 # 12 C HA 4.50 5.24 # 19 E HA 1.73 4.14 # 20 I HA 4.44 3.37 # 22 L HA 3.35 4.10 # 25 I HA 4.05 4.81 # 28 Y HA 6.08 4.90 # 41 I HA 4.37 5.26 # 51 C HA 5.65 4.89 # 53 L HA 4.18 5.07 # 55 T HA 3.95 4.74 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 N/A N/A N/A N/A -0.05 # #bmr4686.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4686.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 N/A N/A N/A N/A +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.507 N/A N/A N/A N/A 0.636 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.194 N/A N/A N/A N/A 0.297 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Human CC Chemokine I-309, Structural Consequences of the Additional Disulfide Bond. ; 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_ _BMRB_accession_number 4686 _BMRB_flat_file_name bmr4686.str _Entry_type new _Submission_date 2000-03-10 _Accession_date 2000-03-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Human CC Chemokine I-309, Structural Consequences of the Additional Disulfide Bond. ; _Citation_status published _Citation_type journal _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_name_full ? _Journal_volume 39 _Journal_issue 20 _Page_first 6053 _Page_last 6059 _Year 2000 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 loop_ _Mol_system_component_name _Mol_label "I309 monomer" $I-309 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1EL0 "A Chain A, Solution Structure Of The Human Cc Chemokine, I-309" . stop_ 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 _Mol_thiol_state 'all disulfide bound' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-11 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 "A Chain A, Solution Structure Of The HumanCc Chemokine, I-309" 100.00 74 100 100 3e-38 GenBank AAA52705.1 "secreted protein I-309" 77.08 96 100 100 3e-38 GenBank AAA61196.1 "secreted protein I-309" 77.08 96 100 100 3e-38 PIR A37236 "I-309 protein precursor - human" 77.08 96 100 100 3e-38 REF NP_002972.1 "small inducible cytokine A1precursor; inflammatory cytokine I-309; small induciblecytokine A1 (I-309, homologous to mouse Tca-3); Tlymphocyte-secreted protein I-309 [Homo sapiens]" 77.08 96 100 100 3e-38 SWISS-PROT P22362 "SY01_HUMAN Small inducible cytokine A1precursor (CCL1) (T lymphocyte-secreted protein I-309)" 77.08 96 100 100 3e-38 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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $I-309 2.2 mM . stop_ save_ ####################### # Sample conditions # ####################### save_Ex-con_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 303 0.5 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.05 0.1 n/a temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-con_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name "I309 monomer" loop_ _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 3JHNHA 2 LYS H 2 LYS HA 7.1 3JHNHA 3 SER H 3 SER HA 7.9 3JHNHA 4 MET H 4 MET HA 6.8 3JHNHA 5 GLN H 5 GLN HA 6.9 3JHNHA 6 VAL H 6 VAL HA 7.4 3JHNHA 9 SER H 7 SER HA 6.5 3JHNHA 11 CYS H 11 CYS HA 8.2 3JHNHA 13 PHE H 13 PHE HA 6.8 3JHNHA 14 SER H 14 SER HA 6.7 3JHNHA 15 PHE H 15 PHE HA 9.2 3JHNHA 16 ALA H 16 ALA HA 5.8 3JHNHA 17 GLU H 17 GLU HA 6.8 3JHNHA 18 GLN H 18 GLN HA 7.7 3JHNHA 20 ILE H 20 ILE HA 7.3 3JHNHA 22 LEU H 22 LEU HA 8.0 3JHNHA 23 ARG H 23 ARG HA 6.6 3JHNHA 24 ALA H 24 ALA HA 7.5 3JHNHA 25 ILE H 25 ILE HA 8.3 3JHNHA 26 LEU H 26 LEU HA 8.6 3JHNHA 27 CYS H 27 CYS HA 5.2 3JHNHA 28 TYR H 28 TYR HA 9.9 3JHNHA 29 ARG H 29 ARG HA 8.6 3JHNHA 30 ASN H 30 ASN HA 7.2 3JHNHA 31 THE H 31 THR HA 6.9 3JHNHA 31 ILE H 34 ILE HA 6.2 3JHNHA 36 SER H 36 SER HA 7.1 3JHNHA 40 LEU H 40 LEU HA 9.7 3JHNHA 41 ILE H 41 ILE HA 9.3 3JHNHA 42 PHE H 42 PHE HA 8.3 3JHNHA 43 LYS H 43 LYS HA 6.5 3JHNHA 44 LEU H 44 LEU HA 6.3 3JHNHA 45 LYS H 45 LYS HA 8.3 3JHNHA 46 ARG H 46 ARG HA 6.9 3JHNHA 48 LYS H 48 LYS HA 7.2 3JHNHA 49 GLU H 49 GLU HA 8.1 3JHNHA 50 ALA H 50 ALA HA 8.4 3JHNHA 51 CYS H 51 CYS HA 8.4 3JHNHA 52 ALA H 52 ALA HA 7.5 3JHNHA 53 LEU H 53 LEU HA 7.1 3JHNHA 54 ASP H 54 ASP HA 5.3 3JHNHA 56 VAL H 56 VAL HA 7.2 3JHNHA 58 TRP H 58 TRP HA 5.9 3JHNHA 59 VAL H 59 VAL HA 7.8 3JHNHA 60 GLN H 60 GLN HA 5.6 3JHNHA 61 ARG H 61 ARG HA 5.3 3JHNHA 62 HIS H 62 HIS HA 6.9 3JHNHA 63 ARG H 63 ARG HA 6.2 3JHNHA 64 LYS H 64 LYS HA 6.1 3JHNHA 65 MET H 65 MET HA 8.7 3JHNHA 66 LEU H 66 LEU HA 9.1 3JHNHA 67 ARG H 67 ARG HA 8.2 3JHNHA 68 HIS H 68 HIS HA 4.1 3JHNHA 69 CYS H 69 CYS HA 5.8 3JHNHA 73 ARG H 73 ARG HA 6.9 stop_ save_