data_19335 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments and relaxation of 5P12-RANTES-E66S ; _BMRB_accession_number 19335 _BMRB_flat_file_name bmr19335.str _Entry_type original _Submission_date 2013-07-03 _Accession_date 2013-07-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'H, N, CA, CB and C assignments, T1, T2 and heteronuclear NOEs of 5P12-RANTES-E66S with cyclic N-terminal Q0' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiktor Maciej . . 2 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 63 "13C chemical shifts" 184 "15N chemical shifts" 68 "T1 relaxation values" 63 "T2 relaxation values" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-04 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19336 '5P12-RANTES-E66S in the presence of dodecylphosphocholine' stop_ _Original_release_date 2014-02-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of structure, dynamics, and detergent interactions of the anti-HIV chemokine variant 5P12-RANTES' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24314089 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiktor Maciej . . 2 Hartley Oliver . . 3 Grzesiek Stephan . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 105 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2586 _Page_last 2597 _Year 2013 _Details . loop_ _Keyword 'detergent-induced helix formation' dodecylphosphocholine HIV/AIDS microbicide 'protein-detergent interaction' 'secondary structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 5P12-RANTES-E66S _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 5P12-RANTES-E66S $5P12-RANTES-E66S stop_ _System_molecular_weight 7884.1 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_5P12-RANTES-E66S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 5P12-RANTES-E66S _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; QGPPLMATQSCCFAYIARPL PRAHIKEYFYTSGKCSNPAV VFVTRKNRQVCANPEKKWVR EYINSLSMS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLN 2 1 GLY 3 2 PRO 4 3 PRO 5 4 LEU 6 5 MET 7 6 ALA 8 7 THR 9 8 GLN 10 9 SER 11 10 CYS 12 11 CYS 13 12 PHE 14 13 ALA 15 14 TYR 16 15 ILE 17 16 ALA 18 17 ARG 19 18 PRO 20 19 LEU 21 20 PRO 22 21 ARG 23 22 ALA 24 23 HIS 25 24 ILE 26 25 LYS 27 26 GLU 28 27 TYR 29 28 PHE 30 29 TYR 31 30 THR 32 31 SER 33 32 GLY 34 33 LYS 35 34 CYS 36 35 SER 37 36 ASN 38 37 PRO 39 38 ALA 40 39 VAL 41 40 VAL 42 41 PHE 43 42 VAL 44 43 THR 45 44 ARG 46 45 LYS 47 46 ASN 48 47 ARG 49 48 GLN 50 49 VAL 51 50 CYS 52 51 ALA 53 52 ASN 54 53 PRO 55 54 GLU 56 55 LYS 57 56 LYS 58 57 TRP 59 58 VAL 60 59 ARG 61 60 GLU 62 61 TYR 63 62 ILE 64 63 ASN 65 64 SER 66 65 LEU 67 66 SER 68 67 MET 69 68 SER 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 BMRB 19336 5P12-RANTES-E66S 100.00 69 100.00 100.00 2.23e-43 GB AAN76984 "RANTES [Macaca mulatta]" 71.01 50 100.00 100.00 1.82e-27 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $5P12-RANTES-E66S . . . . . . 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 $5P12-RANTES-E66S 'recombinant technology' . Escherichia coli BL21(DE3) pGEV2 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 $5P12-RANTES-E66S 0.6 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_15N_T1_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T2_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_1 save_ save_{1H}-15N_NOE_6 _Saveframe_category NMR_applied_experiment _Experiment_name '{1H}-15N NOE' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.689 internal indirect . . . 0.251449530 water H 1 protons ppm 4.689 internal direct . . . 1.000000000 water N 15 protons ppm 4.689 internal 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCANH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 5P12-RANTES-E66S _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 0 1 GLN H H 7.893 . . 2 0 1 GLN C C 178.122 . . 3 0 1 GLN CA C 59.891 . . 4 0 1 GLN CB C 28.003 . . 5 0 1 GLN N N 125.186 . . 6 1 2 GLY H H 8.334 . . 7 1 2 GLY CA C 44.367 . . 8 1 2 GLY N N 109.356 . . 9 3 4 PRO N N 31.816 . . 10 4 5 LEU H H 8.196 . . 11 4 5 LEU C C 177.526 . . 12 4 5 LEU CA C 55.354 . . 13 4 5 LEU CB C 42.548 . . 14 4 5 LEU N N 122.084 . . 15 5 6 MET H H 8.283 . . 16 5 6 MET C C 175.936 . . 17 5 6 MET CA C 55.472 . . 18 5 6 MET CB C 33.056 . . 19 5 6 MET N N 120.656 . . 20 6 7 ALA H H 8.201 . . 21 6 7 ALA C C 178.054 . . 22 6 7 ALA CA C 52.786 . . 23 6 7 ALA CB C 19.364 . . 24 6 7 ALA N N 124.912 . . 25 7 8 THR H H 7.959 . . 26 7 8 THR C C 174.772 . . 27 7 8 THR CA C 62.098 . . 28 7 8 THR CB C 69.704 . . 29 7 8 THR N N 111.822 . . 30 8 9 GLN H H 8.305 . . 31 8 9 GLN C C 175.626 . . 32 8 9 GLN CA C 55.959 . . 33 8 9 GLN CB C 29.395 . . 34 8 9 GLN N N 121.506 . . 35 9 10 SER H H 8.201 . . 36 9 10 SER C C 173.891 . . 37 9 10 SER CA C 58.685 . . 38 9 10 SER CB C 64.018 . . 39 9 10 SER N N 116.392 . . 40 10 11 CYS H H 8.185 . . 41 10 11 CYS C C 174.069 . . 42 10 11 CYS CA C 52.787 . . 43 10 11 CYS CB C 39.403 . . 44 10 11 CYS N N 118.669 . . 45 11 12 CYS H H 9.105 . . 46 11 12 CYS C C 174.436 . . 47 11 12 CYS CA C 56.276 . . 48 11 12 CYS CB C 44.568 . . 49 11 12 CYS N N 118.701 . . 50 12 13 PHE H H 9.025 . . 51 12 13 PHE C C 173.743 . . 52 12 13 PHE CA C 58.112 . . 53 12 13 PHE CB C 40.267 . . 54 12 13 PHE N N 121.049 . . 55 13 14 ALA H H 7.523 . . 56 13 14 ALA C C 175.259 . . 57 13 14 ALA CA C 51.116 . . 58 13 14 ALA CB C 21.350 . . 59 13 14 ALA N N 121.918 . . 60 14 15 TYR H H 8.400 . . 61 14 15 TYR C C 177.099 . . 62 14 15 TYR CA C 55.491 . . 63 14 15 TYR CB C 41.498 . . 64 14 15 TYR N N 117.687 . . 65 15 16 ILE H H 8.863 . . 66 15 16 ILE C C 175.891 . . 67 15 16 ILE CA C 61.515 . . 68 15 16 ILE CB C 38.964 . . 69 15 16 ILE N N 121.304 . . 70 16 17 ALA H H 8.632 . . 71 16 17 ALA C C 177.719 . . 72 16 17 ALA CA C 53.805 . . 73 16 17 ALA CB C 20.404 . . 74 16 17 ALA N N 126.806 . . 75 17 18 ARG H H 7.562 . . 76 17 18 ARG CA C 52.727 . . 77 17 18 ARG CB C 31.138 . . 78 17 18 ARG N N 117.669 . . 79 18 19 PRO CA C 176.664 . . 80 18 19 PRO N N 31.498 . . 81 19 20 LEU H H 5.583 . . 82 19 20 LEU CA C 52.678 . . 83 19 20 LEU CB C 42.446 . . 84 19 20 LEU N N 122.049 . . 85 20 21 PRO CA C 177.787 . . 86 20 21 PRO N N 31.354 . . 87 21 22 ARG H H 8.516 . . 88 21 22 ARG C C 178.723 . . 89 21 22 ARG CA C 58.913 . . 90 21 22 ARG CB C 29.439 . . 91 21 22 ARG N N 127.166 . . 92 22 23 ALA H H 8.590 . . 93 22 23 ALA C C 178.549 . . 94 22 23 ALA CA C 53.755 . . 95 22 23 ALA CB C 18.524 . . 96 22 23 ALA N N 118.719 . . 97 23 24 HIS H H 7.963 . . 98 23 24 HIS C C 174.277 . . 99 23 24 HIS CA C 54.830 . . 100 23 24 HIS CB C 29.388 . . 101 23 24 HIS N N 112.813 . . 102 24 25 ILE H H 7.731 . . 103 24 25 ILE C C 174.656 . . 104 24 25 ILE CA C 62.114 . . 105 24 25 ILE CB C 38.866 . . 106 24 25 ILE N N 120.140 . . 107 25 26 LYS H H 9.413 . . 108 25 26 LYS C C 175.722 . . 109 25 26 LYS CA C 57.024 . . 110 25 26 LYS CB C 35.566 . . 111 25 26 LYS N N 125.477 . . 112 26 27 GLU H H 8.017 . . 113 26 27 GLU C C 172.930 . . 114 26 27 GLU CA C 55.007 . . 115 26 27 GLU CB C 31.658 . . 116 26 27 GLU N N 114.612 . . 117 27 28 TYR H H 8.309 . . 118 27 28 TYR C C 172.828 . . 119 27 28 TYR CA C 56.100 . . 120 27 28 TYR CB C 43.071 . . 121 27 28 TYR N N 117.402 . . 122 28 29 PHE H H 8.526 . . 123 28 29 PHE C C 173.176 . . 124 28 29 PHE CA C 56.319 . . 125 28 29 PHE CB C 40.695 . . 126 28 29 PHE N N 115.093 . . 127 29 30 TYR H H 8.965 . . 128 29 30 TYR C C 177.705 . . 129 29 30 TYR CA C 57.984 . . 130 29 30 TYR CB C 39.876 . . 131 29 30 TYR N N 119.448 . . 132 30 31 THR H H 8.138 . . 133 30 31 THR C C 174.880 . . 134 30 31 THR CA C 61.940 . . 135 30 31 THR CB C 70.870 . . 136 30 31 THR N N 110.531 . . 137 31 32 SER H H 8.806 . . 138 31 32 SER C C 176.851 . . 139 31 32 SER CA C 58.478 . . 140 31 32 SER CB C 64.122 . . 141 31 32 SER N N 115.097 . . 142 32 33 GLY H H 8.916 . . 143 32 33 GLY CA C 46.429 . . 144 32 33 GLY N N 114.316 . . 145 33 34 LYS H H 8.179 . . 146 33 34 LYS C C 177.622 . . 147 33 34 LYS CA C 56.493 . . 148 33 34 LYS CB C 32.091 . . 149 33 34 LYS N N 118.364 . . 150 34 35 CYS H H 7.590 . . 151 34 35 CYS C C 175.392 . . 152 34 35 CYS CA C 54.239 . . 153 34 35 CYS CB C 38.902 . . 154 34 35 CYS N N 118.988 . . 155 35 36 SER H H 8.778 . . 156 35 36 SER C C 174.147 . . 157 35 36 SER CA C 61.185 . . 158 35 36 SER CB C 63.211 . . 159 35 36 SER N N 118.577 . . 160 36 37 ASN H H 8.209 . . 161 36 37 ASN CA C 50.213 . . 162 36 37 ASN CB C 39.198 . . 163 36 37 ASN N N 118.267 . . 164 37 38 PRO CA C 176.559 . . 165 37 38 PRO N N 32.282 . . 166 38 39 ALA H H 8.158 . . 167 38 39 ALA C C 175.681 . . 168 38 39 ALA CA C 52.483 . . 169 38 39 ALA CB C 24.534 . . 170 38 39 ALA N N 122.268 . . 171 39 40 VAL H H 8.273 . . 172 39 40 VAL C C 172.417 . . 173 39 40 VAL CA C 60.348 . . 174 39 40 VAL CB C 34.467 . . 175 39 40 VAL N N 119.809 . . 176 40 41 VAL H H 8.839 . . 177 40 41 VAL C C 175.997 . . 178 40 41 VAL CA C 60.246 . . 179 40 41 VAL CB C 32.170 . . 180 40 41 VAL N N 126.692 . . 181 41 42 PHE H H 8.987 . . 182 41 42 PHE C C 174.774 . . 183 41 42 PHE CA C 56.595 . . 184 41 42 PHE CB C 41.133 . . 185 41 42 PHE N N 122.834 . . 186 42 43 VAL H H 8.826 . . 187 42 43 VAL C C 177.682 . . 188 42 43 VAL CA C 60.926 . . 189 42 43 VAL CB C 33.170 . . 190 42 43 VAL N N 122.649 . . 191 43 44 THR H H 9.366 . . 192 43 44 THR C C 176.980 . . 193 43 44 THR CA C 60.888 . . 194 43 44 THR CB C 71.586 . . 195 43 44 THR N N 118.436 . . 196 44 45 ARG H H 8.480 . . 197 44 45 ARG C C 177.100 . . 198 44 45 ARG CA C 59.014 . . 199 44 45 ARG CB C 29.619 . . 200 44 45 ARG N N 118.539 . . 201 45 46 LYS H H 7.670 . . 202 45 46 LYS C C 175.182 . . 203 45 46 LYS CA C 55.814 . . 204 45 46 LYS CB C 31.378 . . 205 45 46 LYS N N 117.313 . . 206 46 47 ASN H H 8.359 . . 207 46 47 ASN C C 174.644 . . 208 46 47 ASN CA C 54.718 . . 209 46 47 ASN CB C 36.757 . . 210 46 47 ASN N N 114.842 . . 211 47 48 ARG H H 7.468 . . 212 47 48 ARG C C 175.393 . . 213 47 48 ARG CA C 55.515 . . 214 47 48 ARG CB C 31.161 . . 215 47 48 ARG N N 117.692 . . 216 48 49 GLN H H 8.599 . . 217 48 49 GLN C C 175.929 . . 218 48 49 GLN CA C 55.391 . . 219 48 49 GLN CB C 29.926 . . 220 48 49 GLN N N 121.627 . . 221 49 50 VAL H H 9.232 . . 222 49 50 VAL C C 174.597 . . 223 49 50 VAL CA C 60.830 . . 224 49 50 VAL CB C 35.097 . . 225 49 50 VAL N N 122.034 . . 226 50 51 CYS H H 8.819 . . 227 50 51 CYS C C 173.768 . . 228 50 51 CYS CA C 57.557 . . 229 50 51 CYS CB C 48.061 . . 230 50 51 CYS N N 124.007 . . 231 51 52 ALA H H 9.736 . . 232 51 52 ALA C C 174.443 . . 233 51 52 ALA CA C 50.838 . . 234 51 52 ALA CB C 24.109 . . 235 51 52 ALA N N 124.758 . . 236 52 53 ASN H H 8.357 . . 237 52 53 ASN CA C 50.171 . . 238 52 53 ASN CB C 38.878 . . 239 52 53 ASN N N 120.353 . . 240 53 54 PRO CA C 175.567 . . 241 53 54 PRO N N 32.007 . . 242 54 55 GLU H H 7.739 . . 243 54 55 GLU C C 177.770 . . 244 54 55 GLU CA C 56.234 . . 245 54 55 GLU CB C 28.877 . . 246 54 55 GLU N N 114.469 . . 247 55 56 LYS H H 7.377 . . 248 55 56 LYS C C 177.583 . . 249 55 56 LYS CA C 54.313 . . 250 55 56 LYS CB C 32.292 . . 251 55 56 LYS N N 118.383 . . 252 56 57 LYS H H 8.819 . . 253 56 57 LYS C C 178.967 . . 254 56 57 LYS CA C 60.538 . . 255 56 57 LYS CB C 32.186 . . 256 56 57 LYS N N 125.287 . . 257 57 58 TRP H H 8.157 . . 258 57 58 TRP C C 176.904 . . 259 57 58 TRP CA C 59.146 . . 260 57 58 TRP CB C 26.681 . . 261 57 58 TRP N N 115.285 . . 262 58 59 VAL H H 5.842 . . 263 58 59 VAL C C 177.535 . . 264 58 59 VAL CA C 66.025 . . 265 58 59 VAL CB C 30.862 . . 266 58 59 VAL N N 122.558 . . 267 59 60 ARG H H 7.334 . . 268 59 60 ARG C C 179.097 . . 269 59 60 ARG CA C 59.403 . . 270 59 60 ARG CB C 29.591 . . 271 59 60 ARG N N 118.571 . . 272 60 61 GLU H H 8.332 . . 273 60 61 GLU C C 179.619 . . 274 60 61 GLU CA C 59.154 . . 275 60 61 GLU CB C 28.527 . . 276 60 61 GLU N N 118.059 . . 277 61 62 TYR H H 8.545 . . 278 61 62 TYR C C 178.992 . . 279 61 62 TYR CA C 60.222 . . 280 61 62 TYR CB C 37.418 . . 281 61 62 TYR N N 122.156 . . 282 62 63 ILE H H 8.461 . . 283 62 63 ILE C C 178.466 . . 284 62 63 ILE CA C 65.908 . . 285 62 63 ILE CB C 37.668 . . 286 62 63 ILE N N 119.422 . . 287 63 64 ASN H H 7.999 . . 288 63 64 ASN C C 177.096 . . 289 63 64 ASN CA C 55.954 . . 290 63 64 ASN CB C 38.345 . . 291 63 64 ASN N N 118.318 . . 292 64 65 SER H H 7.952 . . 293 64 65 SER C C 175.612 . . 294 64 65 SER CA C 60.207 . . 295 64 65 SER CB C 63.816 . . 296 64 65 SER N N 114.222 . . 297 65 66 LEU H H 7.926 . . 298 65 66 LEU C C 177.672 . . 299 65 66 LEU CA C 56.039 . . 300 65 66 LEU CB C 43.378 . . 301 65 66 LEU N N 122.765 . . 302 66 67 SER H H 8.060 . . 303 66 67 SER C C 174.225 . . 304 66 67 SER CA C 58.999 . . 305 66 67 SER CB C 64.030 . . 306 66 67 SER N N 114.620 . . 307 67 68 MET H H 8.075 . . 308 67 68 MET C C 175.693 . . 309 67 68 MET CA C 55.657 . . 310 67 68 MET CB C 33.323 . . 311 67 68 MET N N 121.718 . . 312 68 69 SER H H 8.061 . . 313 68 69 SER CA C 59.398 . . 314 68 69 SER CB C 64.743 . . 315 68 69 SER N N 120.874 . . stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 5P12-RANTES-E66S _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 GLN N 1.8213 0.1021 2 2 GLY N 1.6537 0.0633 3 5 LEU N 0.7244 0.0022 4 6 MET N 0.6482 0.0105 5 7 ALA N 0.6254 0.0172 6 8 THR N 0.5980 0.0002 7 9 GLN N 0.5506 0.0070 8 10 SER N 0.5630 0.0038 9 11 CYS N 0.5159 0.0138 10 12 CYS N 0.4493 0.0062 11 13 PHE N 0.4688 0.0119 12 14 ALA N 0.5045 0.0078 13 15 TYR N 0.4788 0.0009 14 16 ILE N 0.4306 0.0008 15 17 ALA N 0.4677 0.0057 16 18 ARG N 0.5406 0.0053 17 20 LEU N 0.4817 0.0002 18 22 ARG N 0.4336 0.0031 19 23 ALA N 0.4331 0.0013 20 24 HIS N 0.4440 0.0040 21 25 ILE N 0.4398 0.0015 22 26 LYS N 0.4223 0.0017 23 27 GLU N 0.4520 0.0120 24 28 TYR N 0.4151 0.0000 25 29 PHE N 0.4080 0.0008 26 30 TYR N 0.4438 0.0039 27 31 THR N 0.4285 0.0003 28 32 SER N 0.4555 0.0046 29 33 GLY N 0.4568 0.0088 30 34 LYS N 0.4602 0.0040 31 35 CYS N 0.4723 0.0013 32 36 SER N 0.4808 0.0038 33 37 ASN N 0.4589 0.0065 34 39 ALA N 0.4865 0.0028 35 40 VAL N 0.4240 0.0036 36 41 VAL N 0.4227 0.0026 37 42 PHE N 0.4218 0.0035 38 43 VAL N 0.4245 0.0013 39 44 THR N 0.4230 0.0006 40 45 ARG N 0.4423 0.0072 41 46 LYS N 0.4606 0.0051 42 47 ASN N 0.4359 0.0028 43 48 ARG N 0.4475 0.0003 44 49 GLN N 0.4644 0.0012 45 50 VAL N 0.4429 0.0037 46 51 CYS N 0.4409 0.0050 47 52 ALA N 0.4464 0.0325 48 53 ASN N 0.4343 0.0058 49 55 GLU N 0.4342 0.0064 50 56 LYS N 0.4423 0.0022 51 57 LYS N 0.4325 0.0038 52 58 TRP N 0.4223 0.0004 53 59 VAL N 0.4150 0.0063 54 60 ARG N 0.4103 0.0057 55 61 GLU N 0.4103 0.0000 56 62 TYR N 0.4251 0.0165 57 63 ILE N 0.4146 0.0008 58 64 ASN N 0.4131 0.0065 59 65 SER N 0.4523 0.0069 60 66 LEU N 0.4489 0.0016 61 67 SER N 0.5196 0.0103 62 68 MET N 0.6331 0.0109 63 69 SER N 0.9732 0.0163 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Experiment_label $15N_T2_5 stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nx _T2_value_units s _Mol_system_component_name 5P12-RANTES-E66S _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 GLN N 0.9464 0.0594 . . 2 2 GLY N 0.7869 0.0351 . . 3 5 LEU N 0.4033 0.0139 . . 4 6 MET N 0.1361 0.0007 . . 5 7 ALA N 0.1824 0.0174 . . 6 8 THR N 0.1107 0.0091 . . 7 9 GLN N 0.0998 0.0085 . . 8 10 SER N 0.1133 0.0018 . . 9 11 CYS N 0.1574 0.0129 . . 10 12 CYS N 0.1556 0.0101 . . 11 13 PHE N 0.1874 0.0063 . . 12 14 ALA N 0.2120 0.0078 . . 13 15 TYR N 0.0625 0.0016 . . 14 16 ILE N 0.1760 0.0059 . . 15 17 ALA N 0.1772 0.0024 . . 16 18 ARG N 0.1767 0.0030 . . 17 20 LEU N 0.2232 0.0103 . . 18 22 ARG N 0.1289 0.0059 . . 19 23 ALA N 0.1563 0.0103 . . 20 24 HIS N 0.1736 0.0068 . . 21 25 ILE N 0.1722 0.0044 . . 22 26 LYS N 0.1849 0.0031 . . 23 27 GLU N 0.1448 0.0045 . . 24 28 TYR N 0.1413 0.0014 . . 25 29 PHE N 0.1410 0.0039 . . 26 30 TYR N 0.1766 0.0099 . . 27 31 THR N 0.1727 0.0031 . . 28 32 SER N 0.1595 0.0057 . . 29 33 GLY N 0.0763 0.0024 . . 30 34 LYS N 0.1458 0.0061 . . 31 35 CYS N 0.1237 0.0027 . . 32 36 SER N 0.1596 0.0101 . . 33 37 ASN N 0.1626 0.0094 . . 34 39 ALA N 0.2116 0.0030 . . 35 40 VAL N 0.1757 0.0064 . . 36 41 VAL N 0.1749 0.0027 . . 37 42 PHE N 0.1835 0.0016 . . 38 43 VAL N 0.1714 0.0036 . . 39 44 THR N 0.1428 0.0077 . . 40 45 ARG N 0.1546 0.0091 . . 41 46 LYS N 0.1575 0.0011 . . 42 47 ASN N 0.1437 0.0046 . . 43 48 ARG N 0.1437 0.0029 . . 44 49 GLN N 0.2025 0.0057 . . 45 50 VAL N 0.1766 0.0037 . . 46 51 CYS N 0.1604 0.0006 . . 47 52 ALA N 0.1875 0.0017 . . 48 53 ASN N 0.1872 0.0054 . . 49 55 GLU N 0.1516 0.0072 . . 50 56 LYS N 0.1520 0.0084 . . 51 57 LYS N 0.2005 0.0024 . . 52 58 TRP N 0.1485 0.0036 . . 53 59 VAL N 0.1813 0.0038 . . 54 60 ARG N 0.1582 0.0111 . . 55 61 GLU N 0.1496 0.0080 . . 56 62 TYR N 0.1864 0.0042 . . 57 63 ILE N 0.1680 0.0080 . . 58 64 ASN N 0.1518 0.0065 . . 59 65 SER N 0.1665 0.0105 . . 60 66 LEU N 0.2061 0.0029 . . 61 67 SER N 0.2016 0.0057 . . 62 68 MET N 0.3735 0.0145 . . 63 69 SER N 0.6460 0.0457 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 5P12-RANTES-E66S _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 GLN -2.5857 0.1206 2 GLY -1.7148 0.0620 5 LEU -0.2290 0.0054 6 MET -0.0859 0.0147 7 ALA 0.1836 0.0038 8 THR 0.2766 0.1079 9 GLN 0.3496 0.0337 10 SER 0.4415 0.0136 11 CYS 0.5421 0.0853 12 CYS 0.7692 0.0076 13 PHE 0.6987 0.0174 14 ALA 0.6879 0.0017 15 TYR 0.6805 0.0090 16 ILE 0.7264 0.0175 17 ALA 0.6402 0.0514 18 ARG 0.6165 0.0033 20 LEU 0.7582 0.0023 22 ARG 0.7128 0.0043 23 ALA 0.7173 0.0080 24 HIS 0.7182 0.0113 25 ILE 0.7455 0.0011 26 LYS 0.6827 0.0298 27 GLU 0.7204 0.0406 28 TYR 0.7342 0.0032 29 PHE 0.7163 0.0289 30 TYR 0.7309 0.0136 31 THR 0.7413 0.0039 32 SER 0.6797 0.0359 33 GLY 0.6485 0.0083 34 LYS 0.6434 0.0175 35 CYS 0.6930 0.0096 36 SER 0.7115 0.0306 37 ASN 0.6830 0.0070 39 ALA 0.6066 0.0471 40 VAL 0.7039 0.0046 41 VAL 0.7332 0.0188 42 PHE 0.7344 0.0368 43 VAL 0.7827 0.0238 44 THR 0.7345 0.0387 45 ARG 0.7415 0.0364 46 LYS 0.7285 0.0290 47 ASN 0.7495 0.0044 48 ARG 0.7403 0.0424 49 GLN 0.7134 0.0011 50 VAL 0.7101 0.0021 51 CYS 0.7327 0.0323 52 ALA 0.7443 0.0426 53 ASN 0.7572 0.0062 55 GLU 0.7395 0.0023 56 LYS 0.7224 0.0208 57 LYS 0.6958 0.0082 58 TRP 0.7476 0.0028 59 VAL 0.7024 0.0245 60 ARG 0.7256 0.0143 61 GLU 0.7150 0.0087 62 TYR 0.7473 0.0113 63 ILE 0.7441 0.0241 64 ASN 0.7276 0.0039 65 SER 0.7051 0.0282 66 LEU 0.6566 0.0048 67 SER 0.5102 0.0348 68 MET 0.1705 0.0378 69 SER -0.6343 0.0138 stop_ save_