data_50283 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and methyl chemical shift assignments, relaxation data and order parameters of Galectin-3C in complex with meta-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative ; _BMRB_accession_number 50283 _BMRB_flat_file_name bmr50283.str _Entry_type original _Submission_date 2020-05-20 _Accession_date 2020-05-20 _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 Wallerstein Johan . . 2 'Misini Ignjatovic' Majda . . 3 Kumar Rohit . . 4 Caldararu Octav . . 5 Peterson Kristoffer . . 6 Leffler Hakon . . 7 Logan Derek . . 8 Nilsson Ulf J. . 9 Ryde Ulf . . 10 Akke Mikael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 heteronucl_NOE 3 T1_relaxation 3 T2_relaxation 3 S2_parameters 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 207 "13C chemical shifts" 85 "15N chemical shifts" 122 "T1 relaxation values" 365 "T2 relaxation values" 365 "order parameters" 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50284 'Galectin-3C in complex with ligand P (KOQ)' 50285 'Galectin-3C in complex with ligand O (KP5)' stop_ _Original_release_date 2020-05-20 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Entropy-Entropy Compensation Between the Conformational and Solvent Degrees of Freedom Fine-tunes Affinity in Ligand Binding to Galectin-3C ; _Citation_status 'in preparation' _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 Wallerstein Johan . . 2 'Misini Ignjatovic' Majda . . 3 Kumar Rohit . . 4 Caldararu Octav . . 5 Peterson Kristoffer . . 6 Leffler Hakon . . 7 Logan Derek . . 8 Nilsson Ulf J. . 9 Ryde Ulf . . 10 Akke Mikael . . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name M-galectin3-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gal3C $entity_1 'ligand M' $entity_KOW stop_ _System_molecular_weight 16200 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Ligand M is: 3'-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-3'-deoxy-b-D-galactopyranosyl 1-thio-b-D-glucopyranoside. ; save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count . _Mol_residue_sequence ; PLIVPYNLPLPGGVVPRMLI TILGTVKPNANRIALDFQRG NDVAFHFNPRFNENNRRVIV CNTKLDNNWGREERQSVFPF ESGKPFKIQVLVEPDHFKVA VNDAHLLQYNHRVKKLNEIS KLGISGDIDLTSASYTMI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 113 PRO 2 114 LEU 3 115 ILE 4 116 VAL 5 117 PRO 6 118 TYR 7 119 ASN 8 120 LEU 9 121 PRO 10 122 LEU 11 123 PRO 12 124 GLY 13 125 GLY 14 126 VAL 15 127 VAL 16 128 PRO 17 129 ARG 18 130 MET 19 131 LEU 20 132 ILE 21 133 THR 22 134 ILE 23 135 LEU 24 136 GLY 25 137 THR 26 138 VAL 27 139 LYS 28 140 PRO 29 141 ASN 30 142 ALA 31 143 ASN 32 144 ARG 33 145 ILE 34 146 ALA 35 147 LEU 36 148 ASP 37 149 PHE 38 150 GLN 39 151 ARG 40 152 GLY 41 153 ASN 42 154 ASP 43 155 VAL 44 156 ALA 45 157 PHE 46 158 HIS 47 159 PHE 48 160 ASN 49 161 PRO 50 162 ARG 51 163 PHE 52 164 ASN 53 165 GLU 54 166 ASN 55 167 ASN 56 168 ARG 57 169 ARG 58 170 VAL 59 171 ILE 60 172 VAL 61 173 CYS 62 174 ASN 63 175 THR 64 176 LYS 65 177 LEU 66 178 ASP 67 179 ASN 68 180 ASN 69 181 TRP 70 182 GLY 71 183 ARG 72 184 GLU 73 185 GLU 74 186 ARG 75 187 GLN 76 188 SER 77 189 VAL 78 190 PHE 79 191 PRO 80 192 PHE 81 193 GLU 82 194 SER 83 195 GLY 84 196 LYS 85 197 PRO 86 198 PHE 87 199 LYS 88 200 ILE 89 201 GLN 90 202 VAL 91 203 LEU 92 204 VAL 93 205 GLU 94 206 PRO 95 207 ASP 96 208 HIS 97 209 PHE 98 210 LYS 99 211 VAL 100 212 ALA 101 213 VAL 102 214 ASN 103 215 ASP 104 216 ALA 105 217 HIS 106 218 LEU 107 219 LEU 108 220 GLN 109 221 TYR 110 222 ASN 111 223 HIS 112 224 ARG 113 225 VAL 114 226 LYS 115 227 LYS 116 228 LEU 117 229 ASN 118 230 GLU 119 231 ILE 120 232 SER 121 233 LYS 122 234 LEU 123 235 GLY 124 236 ILE 125 237 SER 126 238 GLY 127 239 ASP 128 240 ILE 129 241 ASP 130 242 LEU 131 243 THR 132 244 SER 133 245 ALA 134 246 SER 135 247 TYR 136 248 THR 137 249 MET 138 250 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_KOW _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_KOW ((2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol)" _BMRB_code KOW _PDB_code KOW _Molecular_mass 503.499 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C10 C10 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? O15 O15 O . 0 . ? C17 C17 C . 0 . ? C20 C20 C . 0 . ? N23 N23 N . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C02 C02 C . 0 . ? C03 C03 C . 0 . ? C04 C04 C . 0 . ? C07 C07 C . 0 . ? C09 C09 C . 0 . ? C16 C16 C . 0 . ? C22 C22 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C29 C29 C . 0 . ? F34 F34 F . 0 . ? N32 N32 N . 0 . ? N33 N33 N . 0 . ? O01 O01 O . 0 . ? O05 O05 O . 0 . ? O06 O06 O . 0 . ? O11 O11 O . 0 . ? O13 O13 O . 0 . ? O18 O18 O . 0 . ? O19 O19 O . 0 . ? O21 O21 O . 0 . ? S08 S08 S . 0 . ? H101 H101 H . 0 . ? H121 H121 H . 0 . ? H141 H141 H . 0 . ? H151 H151 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H201 H201 H . 0 . ? H271 H271 H . 0 . ? H301 H301 H . 0 . ? H311 H311 H . 0 . ? H021 H021 H . 0 . ? H031 H031 H . 0 . ? H042 H042 H . 0 . ? H041 H041 H . 0 . ? H071 H071 H . 0 . ? H091 H091 H . 0 . ? H161 H161 H . 0 . ? H221 H221 H . 0 . ? H241 H241 H . 0 . ? H291 H291 H . 0 . ? H011 H011 H . 0 . ? H051 H051 H . 0 . ? H111 H111 H . 0 . ? H131 H131 H . 0 . ? H181 H181 H . 0 . ? H211 H211 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O18 C17 ? ? SING C17 C16 ? ? SING C16 O19 ? ? SING C16 C14 ? ? DOUB N33 N32 ? ? SING N33 N23 ? ? SING O19 C09 ? ? SING O21 C20 ? ? SING O15 C14 ? ? SING N32 C25 ? ? SING C14 C12 ? ? SING C22 N23 ? ? SING C22 C20 ? ? SING C22 C02 ? ? SING N23 C24 ? ? SING C07 C20 ? ? SING C07 S08 ? ? SING C07 O06 ? ? SING C09 S08 ? ? SING C09 C10 ? ? SING C03 C02 ? ? SING C03 O06 ? ? SING C03 C04 ? ? DOUB C25 C24 ? ? SING C25 C26 ? ? SING C02 O01 ? ? DOUB C31 C26 ? ? SING C31 C30 ? ? SING O05 C04 ? ? SING C12 C10 ? ? SING C12 O13 ? ? SING C26 C27 ? ? SING C10 O11 ? ? DOUB C30 C29 ? ? DOUB C27 C28 ? ? SING C29 C28 ? ? SING C28 F34 ? ? SING C10 H101 ? ? SING C12 H121 ? ? SING C14 H141 ? ? SING O15 H151 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C20 H201 ? ? SING C27 H271 ? ? SING C30 H301 ? ? SING C31 H311 ? ? SING C02 H021 ? ? SING C03 H031 ? ? SING C04 H042 ? ? SING C04 H041 ? ? SING C07 H071 ? ? SING C09 H091 ? ? SING C16 H161 ? ? SING C22 H221 ? ? SING C24 H241 ? ? SING C29 H291 ? ? SING O01 H011 ? ? SING O05 H051 ? ? SING O11 H111 ? ? SING O13 H131 ? ? SING O18 H181 ? ? SING O21 H211 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) plasmid 'pLysS pGal3CRD' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; In the publication we compare three complexes. For this set of sample, the 15N-labelled sample set, we made the M-sample separately, in time from the other two (O and P). About one month in between the sample preps. This is not the case for the set of 15-13C and 15N-13C-2D samples, which were made at the same hour and day. The different times of production should ideally not affect the comparability but still there is a small chance this is the case. The global correlation time for this sample differs from the other two for example. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.85 mM 0.8 0.9 '[U-100% 15N]' $entity_KOW 0.32 mM . . 'natural abundance' HEPES 5 mM . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.85 mM 0.8 0.9 '[U-100% 13C; U-100% 15N]' $entity_KOW 0.32 mM . . 'natural abundance' HEPES 5 mM . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.85 mM 0.8 0.9 '[U-100% 13C; U-100% 15N; U-60% 2H]' $entity_KOW 0.32 mM . . 'natural abundance' HEPES 5 mM . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.0 loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Chimera _Version 1.13 loop_ _Task 'data analysis' 'geometry optimization' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data analysis' processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRDraw _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PiNT _Version 2.1.0 loop_ _Task 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name Relax _Version 4.0.320 loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_software_7 _Saveframe_category software _Name Matlab _Version 2018b loop_ _Task 'data analysis' 'model-free fitting' stop_ _Details 'In-house MATLAB routines employing the fmincon function to find the minimum of a constrained nonlinear multivariable function.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'at Swedish NMR center' 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_T1/R1_relaxation_500_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation 500' _Sample_label $sample_1 save_ save_T1/R1_relaxation_600_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation 600' _Sample_label $sample_1 save_ save_T1/R1_relaxation_800_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation 800' _Sample_label $sample_1 save_ save_T2/R2_relaxation_500_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation 500' _Sample_label $sample_1 save_ save_T2/R2_relaxation_600_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation 600' _Sample_label $sample_1 save_ save_T2/R2_relaxation_800_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation 800' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_1H-15N_heteronoe_500_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe 500' _Sample_label $sample_1 save_ save_1H-15N_heteronoe_600_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe 600' _Sample_label $sample_1 save_ save_1H-15N_heteronoe_800_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N heteronoe 800' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_R1(Dz)_methyl_500_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'R1(Dz)_methyl 500' _Sample_label $sample_3 save_ save_R1(Dz)_methyl_600_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'R1(Dz)_methyl 600' _Sample_label $sample_3 save_ save_R2(D+)_methyl_500_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'R2(D+)_methyl 500' _Sample_label $sample_3 save_ save_R2(D+)_methyl_600_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'R2(D+)_methyl 600' _Sample_label $sample_3 save_ save_R(3Dz^2-2)_methyl_500_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'R(3Dz^2-2)_methyl 500' _Sample_label $sample_3 save_ save_R(3Dz^2-2)_methyl_600_21 _Saveframe_category NMR_applied_experiment _Experiment_name 'R(3Dz^2-2)_methyl 600' _Sample_label $sample_3 save_ save_R(D+Dz_+_DzD+)_methyl_500_22 _Saveframe_category NMR_applied_experiment _Experiment_name 'R(D+Dz + DzD+)_methyl 500' _Sample_label $sample_3 save_ save_R(D+Dz_+_DzD+)_methyl_600_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'R(D+Dz + DzD+)_methyl 600' _Sample_label $sample_3 save_ save_3D_CCH-TOCSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 pH temperature 301 0.3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 protons ppm 4.746 internal indirect . . . 1 water N 15 protons ppm 4.746 internal indirect . . . 0.1013 stop_ save_ save_chem_shift_reference_2 _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 4.746 internal indirect . . . 0.2514 water H 1 protons ppm 4.746 internal indirect . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name gal3C _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 1 114 2 LEU H H 8.265196 . . 2 114 2 LEU N N 123.7879 . . 3 115 3 ILE H H 8.217262 . . 4 115 3 ILE N N 123.0076 . . 5 116 4 VAL H H 7.873192 . . 6 116 4 VAL N N 122.5137 . . 7 118 6 TYR H H 9.110252 . . 8 118 6 TYR N N 125.9351 . . 9 119 7 ASN H H 7.699019 . . 10 119 7 ASN N N 126.0216 . . 11 120 8 LEU H H 9.347439 . . 12 120 8 LEU N N 128.0220 . . 13 122 10 LEU H H 7.787195 . . 14 122 10 LEU N N 122.3773 . . 15 124 12 GLY H H 8.685908 . . 16 124 12 GLY N N 112.5544 . . 17 125 13 GLY H H 8.208623 . . 18 125 13 GLY N N 108.8924 . . 19 126 14 VAL H H 7.105070 . . 20 126 14 VAL N N 113.5827 . . 21 127 15 VAL H H 6.480463 . . 22 127 15 VAL N N 116.7940 . . 23 129 17 ARG H H 8.685908 . . 24 129 17 ARG N N 112.5544 . . 25 130 18 MET H H 7.818654 . . 26 130 18 MET N N 119.2204 . . 27 131 19 LEU H H 9.135628 . . 28 131 19 LEU N N 128.4882 . . 29 132 20 ILE H H 9.867892 . . 30 132 20 ILE N N 132.3360 . . 31 133 21 THR H H 9.066273 . . 32 133 21 THR N N 123.6484 . . 33 134 22 ILE H H 9.614432 . . 34 134 22 ILE N N 130.0426 . . 35 135 23 LEU H H 8.759531 . . 36 135 23 LEU N N 126.9207 . . 37 136 24 GLY H H 6.896656 . . 38 136 24 GLY N N 108.4324 . . 39 137 25 THR H H 8.905196 . . 40 137 25 THR N N 115.9080 . . 41 138 26 VAL H H 8.340022 . . 42 138 26 VAL N N 128.2615 . . 43 139 27 LYS H H 8.133993 . . 44 139 27 LYS N N 128.4818 . . 45 141 29 ASN H H 8.357748 . . 46 141 29 ASN N N 115.6556 . . 47 142 30 ALA H H 6.842893 . . 48 142 30 ALA N N 119.4466 . . 49 143 31 ASN H H 9.672342 . . 50 143 31 ASN N N 116.6206 . . 51 144 32 ARG H H 8.646884 . . 52 144 32 ARG N N 117.1785 . . 53 145 33 ILE H H 8.132092 . . 54 145 33 ILE N N 119.7489 . . 55 146 34 ALA H H 8.714284 . . 56 146 34 ALA N N 126.4368 . . 57 147 35 LEU H H 8.251546 . . 58 147 35 LEU N N 120.8298 . . 59 148 36 ASP H H 8.953907 . . 60 148 36 ASP N N 120.5063 . . 61 149 37 PHE H H 9.264164 . . 62 149 37 PHE N N 125.3515 . . 63 150 38 GLN H H 9.088387 . . 64 150 38 GLN N N 127.2745 . . 65 151 39 ARG H H 8.085408 . . 66 151 39 ARG N N 125.4140 . . 67 154 42 ASP H H 8.408367 . . 68 154 42 ASP N N 119.9094 . . 69 155 43 VAL H H 9.201696 . . 70 155 43 VAL N N 120.9187 . . 71 156 44 ALA H H 8.872639 . . 72 156 44 ALA N N 127.9980 . . 73 157 45 PHE H H 7.572588 . . 74 157 45 PHE N N 118.8279 . . 75 158 46 HIS H H 9.252151 . . 76 158 46 HIS N N 133.3445 . . 77 159 47 PHE H H 8.351408 . . 78 159 47 PHE N N 127.2466 . . 79 160 48 ASN H H 8.351128 . . 80 160 48 ASN N N 122.7859 . . 81 162 50 ARG H H 9.251062 . . 82 162 50 ARG N N 125.5181 . . 83 163 51 PHE H H 8.205220 . . 84 163 51 PHE N N 118.6509 . . 85 164 52 ASN H H 8.665717 . . 86 164 52 ASN N N 117.5858 . . 87 165 53 GLU H H 8.923554 . . 88 165 53 GLU N N 125.5652 . . 89 167 55 ASN H H 7.997867 . . 90 167 55 ASN N N 108.0372 . . 91 168 56 ARG H H 7.359840 . . 92 168 56 ARG N N 117.2666 . . 93 169 57 ARG H H 7.856012 . . 94 169 57 ARG N N 118.8760 . . 95 170 58 VAL H H 8.569866 . . 96 170 58 VAL N N 121.8478 . . 97 171 59 ILE H H 8.745497 . . 98 171 59 ILE N N 124.7790 . . 99 172 60 VAL H H 7.297407 . . 100 172 60 VAL N N 127.8493 . . 101 173 61 CYS H H 8.887610 . . 102 173 61 CYS N N 123.9345 . . 103 174 62 ASN H H 8.947369 . . 104 174 62 ASN N N 119.2069 . . 105 175 63 THR H H 10.01967 . . 106 175 63 THR N N 118.6809 . . 107 176 64 LYS H H 9.071410 . . 108 176 64 LYS N N 130.6924 . . 109 177 65 LEU H H 7.885405 . . 110 177 65 LEU N N 126.1420 . . 111 178 66 ASP H H 8.945503 . . 112 178 66 ASP N N 125.9443 . . 113 179 67 ASN H H 9.159589 . . 114 179 67 ASN N N 108.4454 . . 115 180 68 ASN H H 7.760246 . . 116 180 68 ASN N N 117.7502 . . 117 181 69 TRP H H 8.936656 . . 118 181 69 TRP N N 126.8404 . . 119 182 70 GLY H H 8.182912 . . 120 182 70 GLY N N 110.3621 . . 121 183 71 ARG H H 8.679743 . . 122 183 71 ARG N N 125.0607 . . 123 184 72 GLU H H 8.847685 . . 124 184 72 GLU N N 125.1962 . . 125 185 73 GLU H H 9.104232 . . 126 185 73 GLU N N 122.1043 . . 127 186 74 ARG H H 8.899797 . . 128 186 74 ARG N N 124.7888 . . 129 187 75 GLN H H 8.781481 . . 130 187 75 GLN N N 121.7622 . . 131 189 77 VAL H H 7.854613 . . 132 189 77 VAL N N 125.6114 . . 133 190 78 PHE H H 8.313435 . . 134 190 78 PHE N N 125.5832 . . 135 192 80 PHE H H 5.751178 . . 136 192 80 PHE N N 113.8848 . . 137 193 81 GLU H H 9.189688 . . 138 193 81 GLU N N 119.9672 . . 139 194 82 SER H H 9.024732 . . 140 194 82 SER N N 120.4891 . . 141 195 83 GLY H H 7.034119 . . 142 195 83 GLY N N 112.5891 . . 143 196 84 LYS H H 7.733374 . . 144 196 84 LYS N N 118.1137 . . 145 198 86 PHE H H 8.693202 . . 146 198 86 PHE N N 116.3208 . . 147 199 87 LYS H H 8.075898 . . 148 199 87 LYS N N 121.6065 . . 149 200 88 ILE H H 9.768265 . . 150 200 88 ILE N N 127.3716 . . 151 201 89 GLN H H 9.263164 . . 152 201 89 GLN N N 125.1875 . . 153 202 90 VAL H H 9.533564 . . 154 202 90 VAL N N 124.0842 . . 155 203 91 LEU H H 9.402512 . . 156 203 91 LEU N N 130.4992 . . 157 204 92 VAL H H 8.966164 . . 158 204 92 VAL N N 127.4035 . . 159 205 93 GLU H H 8.300499 . . 160 205 93 GLU N N 128.2502 . . 161 207 95 ASP H H 7.949297 . . 162 207 95 ASP N N 107.0935 . . 163 208 96 HIS H H 6.442309 . . 164 208 96 HIS N N 116.1704 . . 165 209 97 PHE H H 8.493338 . . 166 209 97 PHE N N 114.6089 . . 167 210 98 LYS H H 9.657872 . . 168 210 98 LYS N N 123.5698 . . 169 211 99 VAL H H 9.063460 . . 170 211 99 VAL N N 123.3569 . . 171 212 100 ALA H H 9.229257 . . 172 212 100 ALA N N 130.4346 . . 173 213 101 VAL H H 8.436335 . . 174 213 101 VAL N N 121.0287 . . 175 214 102 ASN H H 9.855972 . . 176 214 102 ASN N N 127.4204 . . 177 215 103 ASP H H 8.933136 . . 178 215 103 ASP N N 107.7880 . . 179 216 104 ALA H H 7.631555 . . 180 216 104 ALA N N 121.6517 . . 181 218 106 LEU H H 8.883370 . . 182 218 106 LEU N N 127.9318 . . 183 219 107 LEU H H 7.521457 . . 184 219 107 LEU N N 110.0839 . . 185 220 108 GLN H H 8.725882 . . 186 220 108 GLN N N 119.0878 . . 187 221 109 TYR H H 8.890291 . . 188 221 109 TYR N N 125.5925 . . 189 222 110 ASN H H 9.278335 . . 190 222 110 ASN N N 129.8011 . . 191 223 111 HIS H H 7.117794 . . 192 223 111 HIS N N 117.2075 . . 193 224 112 ARG H H 9.436021 . . 194 224 112 ARG N N 125.4071 . . 195 225 113 VAL H H 8.320661 . . 196 225 113 VAL N N 120.5308 . . 197 227 115 LYS H H 7.049996 . . 198 227 115 LYS N N 120.7195 . . 199 228 116 LEU H H 7.596728 . . 200 228 116 LEU N N 122.8666 . . 201 229 117 ASN H H 8.348247 . . 202 229 117 ASN N N 112.8399 . . 203 230 118 GLU H H 7.363735 . . 204 230 118 GLU N N 116.3923 . . 205 231 119 ILE H H 7.656382 . . 206 231 119 ILE N N 122.1931 . . 207 232 120 SER H H 7.656860 . . 208 232 120 SER N N 116.1748 . . 209 233 121 LYS H H 7.823141 . . 210 233 121 LYS N N 120.9149 . . 211 234 122 LEU H H 8.554547 . . 212 234 122 LEU N N 124.5334 . . 213 235 123 GLY H H 9.301619 . . 214 235 123 GLY N N 114.4329 . . 215 236 124 ILE H H 9.156308 . . 216 236 124 ILE N N 126.4686 . . 217 237 125 SER H H 9.166786 . . 218 237 125 SER N N 119.9517 . . 219 238 126 GLY H H 9.023146 . . 220 238 126 GLY N N 106.4531 . . 221 239 127 ASP H H 8.709250 . . 222 239 127 ASP N N 122.3486 . . 223 240 128 ILE H H 7.962929 . . 224 240 128 ILE N N 112.4889 . . 225 241 129 ASP H H 8.858115 . . 226 241 129 ASP N N 121.1119 . . 227 242 130 LEU H H 9.231255 . . 228 242 130 LEU N N 126.3878 . . 229 243 131 THR H H 8.984450 . . 230 243 131 THR N N 121.3257 . . 231 244 132 SER H H 7.739711 . . 232 244 132 SER N N 111.9680 . . 233 245 133 ALA H H 8.268457 . . 234 245 133 ALA N N 125.8765 . . 235 246 134 SER H H 8.537204 . . 236 246 134 SER N N 115.2226 . . 237 247 135 TYR H H 8.323666 . . 238 247 135 TYR N N 115.1978 . . 239 248 136 THR H H 8.845192 . . 240 248 136 THR N N 115.1348 . . 241 249 137 MET H H 8.081929 . . 242 249 137 MET N N 120.7794 . . 243 250 138 ILE H H 8.568969 . . 244 250 138 ILE N N 125.1898 . . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name gal3C _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 1 114 2 LEU HD1 H 0.2294766 . . 2 114 2 LEU HD2 H 0.6965514 . . 3 114 2 LEU CD1 C 23.7178100 . . 4 114 2 LEU CD2 C 21.9914900 . . 5 115 3 ILE HG2 H 0.9439086 . . 6 115 3 ILE HD1 H 0.9119507 . . 7 115 3 ILE CG2 C 17.3005600 . . 8 115 3 ILE CD1 C 12.2881400 . . 9 116 4 VAL HG1 H 1.0831720 . . 10 116 4 VAL HG2 H 1.1639240 . . 11 116 4 VAL CG1 C 21.6527100 . . 12 116 4 VAL CG2 C 21.3711900 . . 13 120 8 LEU HD1 H 0.8393768 . . 14 120 8 LEU HD2 H 1.1852820 . . 15 120 8 LEU CD1 C 26.4736800 . . 16 120 8 LEU CD2 C 24.0574100 . . 17 122 10 LEU HD1 H 0.5011606 . . 18 122 10 LEU HD2 H 0.6961561 . . 19 122 10 LEU CD1 C 23.1649900 . . 20 122 10 LEU CD2 C 26.1145000 . . 21 126 14 VAL HG1 H 0.9791759 . . 22 126 14 VAL HG2 H 0.9918865 . . 23 126 14 VAL CG1 C 22.1413500 . . 24 126 14 VAL CG2 C 23.5181700 . . 25 127 15 VAL HG1 H 0.7910982 . . 26 127 15 VAL HG2 H 0.8748535 . . 27 127 15 VAL CG1 C 19.5037200 . . 28 127 15 VAL CG2 C 21.0821100 . . 29 130 18 MET HE H 1.7407580 . . 30 130 18 MET CE C 17.3532900 . . 31 131 19 LEU HD1 H 0.7829450 . . 32 131 19 LEU HD2 H 0.8162248 . . 33 131 19 LEU CD1 C 25.9089200 . . 34 131 19 LEU CD2 C 23.7588700 . . 35 132 20 ILE HG2 H 0.8879150 . . 36 132 20 ILE HD1 H 1.1594370 . . 37 132 20 ILE CG2 C 17.7598500 . . 38 132 20 ILE CD1 C 15.1877100 . . 39 133 21 THR HG2 H 1.0707720 . . 40 133 21 THR CG2 C 21.0462300 . . 41 134 22 ILE HG2 H 0.9695021 . . 42 134 22 ILE HD1 H 0.7799303 . . 43 134 22 ILE CG2 C 18.4550800 . . 44 134 22 ILE CD1 C 14.4022500 . . 45 135 23 LEU HD1 H 0.7916446 . . 46 135 23 LEU HD2 H 0.8653741 . . 47 135 23 LEU CD1 C 24.7675100 . . 48 135 23 LEU CD2 C 23.7674000 . . 49 137 25 THR HG2 H 0.9520733 . . 50 137 25 THR CG2 C 21.3129600 . . 51 138 26 VAL HG1 H 1.0396720 . . 52 138 26 VAL HG2 H 1.2640800 . . 53 138 26 VAL CG1 C 23.8817300 . . 54 138 26 VAL CG2 C 24.2197500 . . 55 142 30 ALA HB H 0.5688312 . . 56 142 30 ALA CB C 19.9972500 . . 57 145 33 ILE HG2 H 0.5373672 . . 58 145 33 ILE HD1 H -0.0460345 . . 59 145 33 ILE CG2 C 15.1278000 . . 60 145 33 ILE CD1 C 13.3110600 . . 61 146 34 ALA HB H 0.6558717 . . 62 146 34 ALA CB C 21.4631800 . . 63 147 35 LEU HD1 H 0.6166753 . . 64 147 35 LEU HD2 H 0.6968152 . . 65 147 35 LEU CD1 C 23.6860400 . . 66 147 35 LEU CD2 C 24.9980600 . . 67 155 43 VAL HG1 H 0.7097891 . . 68 155 43 VAL HG2 H 1.1119490 . . 69 155 43 VAL CG1 C 19.8137900 . . 70 155 43 VAL CG2 C 22.3837900 . . 71 156 44 ALA HB H 1.5180680 . . 72 156 44 ALA CB C 19.1196500 . . 73 170 58 VAL HG1 H 0.7034513 . . 74 170 58 VAL HG2 H 0.8443906 . . 75 170 58 VAL CG1 C 18.9671400 . . 76 170 58 VAL CG2 C 20.8116100 . . 77 171 59 ILE HG2 H 0.1045916 . . 78 171 59 ILE HD1 H 0.7928063 . . 79 171 59 ILE CG2 C 17.4194700 . . 80 171 59 ILE CD1 C 14.7698200 . . 81 172 60 VAL HG1 H 0.7124552 . . 82 172 60 VAL HG2 H 0.8029555 . . 83 172 60 VAL CG1 C 20.9911200 . . 84 172 60 VAL CG2 C 21.4770400 . . 85 175 63 THR HG2 H 1.4404620 . . 86 175 63 THR CG2 C 21.1534100 . . 87 177 65 LEU HD1 H 0.6842209 . . 88 177 65 LEU HD2 H 0.7801568 . . 89 177 65 LEU CD1 C 22.8390400 . . 90 177 65 LEU CD2 C 24.6780500 . . 91 189 77 VAL HG1 H 0.7947489 . . 92 189 77 VAL HG2 H 0.9911709 . . 93 189 77 VAL CG1 C 20.8453000 . . 94 189 77 VAL CG2 C 21.1174600 . . 95 200 88 ILE HG2 H 0.6097631 . . 96 200 88 ILE HD1 H 0.6870033 . . 97 200 88 ILE CG2 C 17.0667600 . . 98 200 88 ILE CD1 C 13.9092700 . . 99 202 90 VAL HG1 H 0.8024028 . . 100 202 90 VAL HG2 H 1.0361890 . . 101 202 90 VAL CG1 C 19.6028100 . . 102 202 90 VAL CG2 C 21.6457300 . . 103 203 91 LEU HD1 H 0.8415296 . . 104 203 91 LEU HD2 H 0.8562560 . . 105 203 91 LEU CD1 C 22.9102600 . . 106 203 91 LEU CD2 C 25.9573600 . . 107 204 92 VAL HG1 H 0.3812157 . . 108 204 92 VAL HG2 H 1.0126840 . . 109 204 92 VAL CG1 C 20.9662900 . . 110 204 92 VAL CG2 C 20.0750300 . . 111 211 99 VAL HG1 H 0.4158283 . . 112 211 99 VAL HG2 H 0.7702119 . . 113 211 99 VAL CG1 C 20.7487900 . . 114 211 99 VAL CG2 C 21.0224500 . . 115 212 100 ALA HB H 1.2627510 . . 116 212 100 ALA CB C 21.8336500 . . 117 213 101 VAL HG1 H 0.2815232 . . 118 213 101 VAL HG2 H 0.6980905 . . 119 213 101 VAL CG1 C 20.1635400 . . 120 213 101 VAL CG2 C 22.9467700 . . 121 216 104 ALA HB H 1.3383700 . . 122 216 104 ALA CB C 20.6652900 . . 123 218 106 LEU HD1 H 0.8102577 . . 124 218 106 LEU HD2 H 0.8243623 . . 125 218 106 LEU CD1 C 21.9107100 . . 126 218 106 LEU CD2 C 26.1101100 . . 127 219 107 LEU HD1 H 0.9319137 . . 128 219 107 LEU HD2 H 0.9597736 . . 129 219 107 LEU CD1 C 24.3367800 . . 130 219 107 LEU CD2 C 8.1807800 . . 131 225 113 VAL HG1 H 0.8078247 . . 132 225 113 VAL HG2 H 0.9883964 . . 133 225 113 VAL CG1 C 20.4503200 . . 134 225 113 VAL CG2 C 21.4735800 . . 135 228 116 LEU HD1 H -0.2945375 . . 136 228 116 LEU HD2 H 0.2838736 . . 137 228 116 LEU CD1 C 19.5964100 . . 138 228 116 LEU CD2 C 23.8779500 . . 139 231 119 ILE HG2 H 1.0761740 . . 140 231 119 ILE HD1 H 0.8887918 . . 141 231 119 ILE CG2 C 18.8437000 . . 142 231 119 ILE CD1 C 14.6867800 . . 143 234 122 LEU HD1 H -0.3784634 . . 144 234 122 LEU HD2 H 0.5366071 . . 145 234 122 LEU CD1 C 21.6777200 . . 146 234 122 LEU CD2 C 26.3316600 . . 147 236 124 ILE HG2 H 0.8788126 . . 148 236 124 ILE HD1 H 0.8728719 . . 149 236 124 ILE CG2 C 18.2871900 . . 150 236 124 ILE CD1 C 15.5405800 . . 151 240 128 ILE HG2 H 0.7891977 . . 152 240 128 ILE HD1 H 0.6682023 . . 153 240 128 ILE CG2 C 19.3057200 . . 154 240 128 ILE CD1 C 13.8348200 . . 155 242 130 LEU HD1 H 0.4850317 . . 156 242 130 LEU HD2 H 0.8421842 . . 157 242 130 LEU CD1 C 27.1092100 . . 158 242 130 LEU CD2 C 26.4760300 . . 159 243 131 THR HG2 H 1.0724380 . . 160 243 131 THR CG2 C 21.7838400 . . 161 245 133 ALA HB H 1.1983860 . . 162 245 133 ALA CB C 21.3245800 . . 163 248 136 THR HG2 H 1.1282470 . . 164 248 136 THR CG2 C 19.1181500 . . 165 249 137 MET HE H 2.0481620 . . 166 249 137 MET CE C 15.9355900 . . 167 250 138 ILE HG2 H 0.8727566 . . 168 250 138 ILE HD1 H 0.8395961 . . 169 250 138 ILE CG2 C 19.1365400 . . 170 250 138 ILE CD1 C 14.5136500 . . stop_ save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $software_3 $software_4 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 499.8598763 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name gal3C _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 LEU N 1.674628 0.030275 2 3 ILE N 1.600671 0.005149 3 4 VAL N 1.724531 0.008868 4 6 TYR N 2.012323 0.010609 5 7 ASN N 1.812311 0.019251 6 8 LEU N 1.900957 0.006528 7 10 LEU N 1.879930 0.009937 8 12 GLY N 1.749580 0.096707 9 13 GLY N 1.911466 0.014839 10 14 VAL N 1.760063 0.005891 11 15 VAL N 1.876445 0.007216 12 17 ARG N 1.929626 0.005300 13 18 MET N 1.942235 0.004638 14 19 LEU N 1.999076 0.009860 15 20 ILE N 1.968742 0.006872 16 21 THR N 1.918326 0.007326 17 22 ILE N 1.952088 0.009286 18 23 LEU N 1.973090 0.009210 19 24 GLY N 1.989496 0.006015 20 25 THR N 1.933505 0.008275 21 26 VAL N 2.021569 0.015628 22 27 LYS N 1.964076 0.006067 23 29 ASN N 1.772188 0.025493 24 30 ALA N 1.714441 0.003896 25 31 ASN N 1.872769 0.015027 26 32 ARG N 1.971201 0.009035 27 33 ILE N 1.927854 0.006080 28 34 ALA N 1.973610 0.005665 29 35 LEU N 1.934347 0.008382 30 36 ASP N 1.885781 0.007825 31 37 PHE N 2.062834 0.029233 32 38 GLN N 1.938848 0.011581 33 39 ARG N 1.871194 0.006997 34 42 ASP N 1.847389 0.004807 35 43 VAL N 1.897091 0.006388 36 44 ALA N 1.939647 0.006858 37 45 PHE N 2.027026 0.011597 38 46 HIS N 2.005703 0.016805 39 47 PHE N 1.954421 0.013046 40 48 ASN N 1.940863 0.006895 41 50 ARG N 1.917900 0.018706 42 51 PHE N 1.999841 0.005011 43 52 ASN N 1.874106 0.014674 44 53 GLU N 1.862692 0.009185 45 55 ASN N 1.866979 0.009175 46 56 ARG N 1.794857 0.004118 47 57 ARG N 1.815825 0.010381 48 58 VAL N 1.984191 0.009530 49 59 ILE N 1.984972 0.007405 50 60 VAL N 1.953390 0.008294 51 61 CYS N 1.953651 0.010455 52 62 ASN N 1.941763 0.011318 53 63 THR N 1.826970 0.004098 54 64 LYS N 1.946767 0.012050 55 65 LEU N 1.882960 0.007222 56 66 ASP N 1.898613 0.005939 57 67 ASN N 1.856987 0.010375 58 68 ASN N 1.765048 0.009286 59 69 TRP N 1.850839 0.019083 60 70 GLY N 1.869882 0.012447 61 71 ARG N 1.893292 0.020937 62 72 GLU N 1.831435 0.005764 63 73 GLU N 1.903717 0.007827 64 74 ARG N 1.773598 0.029486 65 75 GLN N 1.905294 0.009310 66 77 VAL N 1.759070 0.005079 67 78 PHE N 1.863365 0.019933 68 80 PHE N 1.494351 0.005137 69 81 GLU N 1.905894 0.024601 70 82 SER N 1.800416 0.030256 71 83 GLY N 1.877715 0.010669 72 84 LYS N 1.886746 0.009006 73 86 PHE N 1.940704 0.013397 74 87 LYS N 1.943768 0.010644 75 88 ILE N 1.933612 0.004602 76 89 GLN N 1.918842 0.006703 77 90 VAL N 1.887396 0.005913 78 91 LEU N 1.968552 0.008508 79 92 VAL N 1.986976 0.009499 80 93 GLU N 1.915106 0.017028 81 95 ASP N 1.953120 0.014903 82 96 HIS N 1.948232 0.009753 83 97 PHE N 1.917617 0.010416 84 98 LYS N 1.906247 0.008236 85 99 VAL N 1.918290 0.007114 86 100 ALA N 1.980117 0.009358 87 101 VAL N 1.940397 0.007611 88 102 ASN N 2.010584 0.007851 89 103 ASP N 1.938261 0.012072 90 104 ALA N 1.829661 0.006958 91 106 LEU N 1.987363 0.011929 92 107 LEU N 1.962850 0.012357 93 108 GLN N 1.927621 0.005155 94 109 TYR N 1.859966 0.020282 95 110 ASN N 1.881114 0.010842 96 111 HIS N 1.883082 0.006002 97 112 ARG N 1.834067 0.012893 98 113 VAL N 1.616095 0.010563 99 115 LYS N 1.673611 0.020827 100 116 LEU N 1.867708 0.007586 101 117 ASN N 1.945927 0.006097 102 118 GLU N 1.981592 0.004847 103 119 ILE N 1.953866 0.011025 104 120 SER N 1.729475 0.006414 105 121 LYS N 2.046583 0.005959 106 122 LEU N 1.940497 0.005013 107 123 GLY N 1.970316 0.006527 108 124 ILE N 1.944878 0.012664 109 125 SER N 1.886599 0.011661 110 126 GLY N 1.958205 0.009290 111 127 ASP N 1.905031 0.011870 112 128 ILE N 1.974839 0.009027 113 129 ASP N 2.000251 0.009559 114 130 LEU N 1.868790 0.009589 115 131 THR N 1.992083 0.011887 116 132 SER N 1.902788 0.005364 117 133 ALA N 1.913845 0.007478 118 134 SER N 1.926042 0.007990 119 135 TYR N 1.877874 0.008049 120 136 THR N 1.936715 0.004758 121 137 MET N 1.693089 0.007968 122 138 ILE N 1.857760 0.008910 stop_ save_ save_heteronucl_T1_relaxation_2 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $software_3 $software_4 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.8821277 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name gal3C _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 LEU N 1.552767 0.060502 2 3 ILE N 1.351993 0.005075 3 4 VAL N 1.447631 0.008612 4 6 TYR N 1.662819 0.007381 5 7 ASN N 1.579797 0.026867 6 8 LEU N 1.595986 0.008354 7 10 LEU N 1.554451 0.008075 8 13 GLY N 1.656227 0.008284 9 14 VAL N 1.496006 0.007063 10 15 VAL N 1.545026 0.008406 11 17 ARG N 1.585379 0.008298 12 18 MET N 1.616053 0.006489 13 19 LEU N 1.659670 0.006826 14 20 ILE N 1.639930 0.010124 15 21 THR N 1.597671 0.006269 16 22 ILE N 1.651805 0.009169 17 23 LEU N 1.641656 0.005101 18 24 GLY N 1.652785 0.007080 19 25 THR N 1.619213 0.008526 20 26 VAL N 1.707039 0.019028 21 27 LYS N 1.653554 0.006966 22 29 ASN N 1.651039 0.055875 23 30 ALA N 1.508506 0.005764 24 31 ASN N 1.562163 0.007921 25 32 ARG N 1.652217 0.007118 26 33 ILE N 1.615564 0.007242 27 34 ALA N 1.636467 0.006018 28 35 LEU N 1.593211 0.010464 29 36 ASP N 1.552659 0.006294 30 37 PHE N 2.830942 0.864968 31 38 GLN N 1.608810 0.008260 32 39 ARG N 1.556500 0.006972 33 42 ASP N 1.602250 0.009426 34 43 VAL N 1.588544 0.008815 35 44 ALA N 1.611721 0.010296 36 45 PHE N 1.695352 0.007606 37 46 HIS N 1.711013 0.012541 38 47 PHE N 1.644806 0.009977 39 48 ASN N 1.633959 0.010212 40 50 ARG N 1.748637 0.036266 41 51 PHE N 1.671188 0.009479 42 52 ASN N 1.639664 0.022206 43 53 GLU N 1.596033 0.013212 44 55 ASN N 1.655231 0.015212 45 56 ARG N 1.550460 0.005425 46 57 ARG N 1.534364 0.008530 47 58 VAL N 1.656621 0.007870 48 59 ILE N 1.668733 0.007903 49 60 VAL N 1.647890 0.008627 50 61 CYS N 1.642551 0.006665 51 62 ASN N 1.650710 0.009617 52 63 THR N 1.556194 0.004364 53 64 LYS N 1.661673 0.006726 54 65 LEU N 1.564766 0.008900 55 66 ASP N 1.612574 0.008193 56 67 ASN N 1.602629 0.008537 57 68 ASN N 1.502217 0.006586 58 69 TRP N 1.612938 0.023048 59 70 GLY N 1.600962 0.009208 60 71 ARG N 1.644755 0.027026 61 72 GLU N 1.576877 0.005332 62 73 GLU N 1.612525 0.007541 63 74 ARG N 1.557706 0.035582 64 75 GLN N 1.608713 0.003328 65 77 VAL N 1.527567 0.004325 66 78 PHE N 1.622289 0.031591 67 80 PHE N 1.291923 0.006295 68 81 GLU N 1.579515 0.043164 69 82 SER N 1.585088 0.032707 70 83 GLY N 1.590097 0.004874 71 84 LYS N 1.521294 0.005337 72 86 PHE N 1.638948 0.010549 73 87 LYS N 1.630179 0.008066 74 88 ILE N 1.612583 0.005584 75 89 GLN N 1.639161 0.022920 76 90 VAL N 1.560011 0.008836 77 91 LEU N 1.641412 0.008406 78 92 VAL N 1.655485 0.010249 79 93 GLU N 1.585212 0.010167 80 95 ASP N 1.688189 0.020759 81 96 HIS N 1.672918 0.008312 82 97 PHE N 1.610556 0.007307 83 98 LYS N 1.583927 0.009281 84 99 VAL N 1.507654 0.010189 85 100 ALA N 1.668180 0.009175 86 101 VAL N 1.602052 0.007573 87 102 ASN N 1.710485 0.007041 88 103 ASP N 1.681095 0.008420 89 104 ALA N 1.563292 0.004900 90 106 LEU N 1.684573 0.022555 91 107 LEU N 1.616041 0.008890 92 108 GLN N 1.636730 0.007722 93 109 TYR N 1.545683 0.025405 94 110 ASN N 1.629278 0.007830 95 111 HIS N 1.614748 0.005122 96 112 ARG N 1.596108 0.010245 97 113 VAL N 1.411109 0.004447 98 115 LYS N 1.520479 0.025496 99 116 LEU N 1.588613 0.006581 100 117 ASN N 1.693764 0.009926 101 118 GLU N 1.670867 0.007107 102 119 ILE N 1.645204 0.007553 103 120 SER N 1.485523 0.006858 104 121 LYS N 1.726023 0.006614 105 122 LEU N 1.614532 0.008618 106 123 GLY N 1.627186 0.006875 107 124 ILE N 1.610978 0.007162 108 125 SER N 1.611958 0.053011 109 126 GLY N 1.660938 0.010775 110 127 ASP N 1.582210 0.009008 111 128 ILE N 1.633192 0.006453 112 129 ASP N 1.644473 0.006954 113 130 LEU N 1.573521 0.007809 114 131 THR N 1.694376 0.009093 115 132 SER N 1.610710 0.005529 116 133 ALA N 1.636959 0.007161 117 134 SER N 1.595998 0.004812 118 135 TYR N 1.633504 0.005046 119 136 THR N 1.628003 0.006390 120 137 MET N 1.481415 0.014884 121 138 ILE N 1.562050 0.005286 stop_ save_ save_heteronucl_T1_relaxation_3 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $software_3 $software_4 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800.066 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name gal3C _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 LEU N 1.046109 0.079316 2 3 ILE N 0.977257 0.002293 3 4 VAL N 1.055330 0.004170 4 6 TYR N 1.177591 0.005637 5 7 ASN N 1.099777 0.000447 6 8 LEU N 1.109121 0.001973 7 10 LEU N 1.052455 0.009076 8 12 GLY N 1.090449 0.005369 9 13 GLY N 1.156010 0.001400 10 14 VAL N 1.066767 0.005462 11 15 VAL N 1.092321 0.005284 12 17 ARG N 1.090449 0.005369 13 18 MET N 1.158994 0.002355 14 19 LEU N 1.164897 0.002478 15 20 ILE N 1.141077 0.004790 16 21 THR N 1.095485 0.005136 17 22 ILE N 1.134285 0.002302 18 23 LEU N 1.137473 0.003133 19 24 GLY N 1.146521 0.005460 20 25 THR N 1.119627 0.007061 21 26 VAL N 1.188555 0.001794 22 27 LYS N 1.172375 0.004196 23 29 ASN N 1.013172 0.113224 24 30 ALA N 1.096443 0.002894 25 31 ASN N 1.081632 0.007793 26 32 ARG N 1.174644 0.005083 27 33 ILE N 1.098616 0.004751 28 34 ALA N 1.159189 0.006178 29 35 LEU N 1.091005 0.008499 30 36 ASP N 1.044250 0.002752 31 37 PHE N 1.107951 0.001165 32 38 GLN N 1.107146 0.002488 33 39 ARG N 1.075625 0.002009 34 42 ASP N 1.117222 0.003968 35 43 VAL N 1.069052 0.000072 36 44 ALA N 1.132233 0.005506 37 45 PHE N 1.184476 0.009205 38 46 HIS N 1.170657 0.005233 39 47 PHE N 1.126988 0.003844 40 48 ASN N 1.103182 0.003850 41 50 ARG N 1.106858 0.007662 42 51 PHE N 1.126476 0.001153 43 52 ASN N 1.158409 0.007282 44 53 GLU N 1.153872 0.009377 45 55 ASN N 1.168174 0.006805 46 56 ARG N 1.101801 0.006231 47 57 ARG N 1.074587 0.004356 48 58 VAL N 1.169045 0.000182 49 59 ILE N 1.162290 0.009137 50 60 VAL N 1.116722 0.001093 51 61 CYS N 1.125180 0.003134 52 62 ASN N 1.120793 0.000988 53 63 THR N 1.040080 0.005342 54 64 LYS N 1.138307 0.000970 55 65 LEU N 1.069826 0.007673 56 66 ASP N 1.118430 0.003198 57 67 ASN N 1.124479 0.001186 58 68 ASN N 1.047161 0.003031 59 69 TRP N 1.105413 0.011258 60 70 GLY N 1.084702 0.003517 61 71 ARG N 1.150430 0.018637 62 72 GLU N 1.129898 0.007214 63 73 GLU N 1.106869 0.006641 64 74 ARG N 1.064854 0.002478 65 75 GLN N 1.116557 0.003187 66 77 VAL N 1.134729 0.000040 67 78 PHE N 1.177389 0.013406 68 80 PHE N 0.907129 0.009533 69 81 GLU N 1.092809 0.004909 70 82 SER N 1.127536 0.003978 71 83 GLY N 1.098578 0.004629 72 84 LYS N 1.138701 0.007171 73 86 PHE N 1.157194 0.006582 74 87 LYS N 1.113966 0.001110 75 88 ILE N 1.115371 0.002749 76 89 GLN N 1.097370 0.000856 77 90 VAL N 1.064843 0.001881 78 91 LEU N 1.132725 0.014298 79 92 VAL N 1.134346 0.000927 80 93 GLU N 1.119874 0.002214 81 95 ASP N 1.190263 0.005452 82 96 HIS N 1.168864 0.003115 83 97 PHE N 1.103223 0.001045 84 98 LYS N 1.098133 0.000095 85 99 VAL N 1.126098 0.011447 86 100 ALA N 1.163824 0.000339 87 101 VAL N 1.101991 0.006262 88 102 ASN N 1.201816 0.002242 89 103 ASP N 1.172977 0.003220 90 104 ALA N 1.105527 0.001369 91 106 LEU N 1.182986 0.002182 92 107 LEU N 1.135580 0.000835 93 108 GLN N 1.159212 0.008413 94 109 TYR N 1.096701 0.001549 95 110 ASN N 1.116123 0.002435 96 111 HIS N 1.104883 0.005487 97 112 ARG N 1.108511 0.001869 98 113 VAL N 0.949524 0.005120 99 115 LYS N 1.057542 0.009690 100 116 LEU N 1.141062 0.001325 101 117 ASN N 1.230387 0.004981 102 118 GLU N 1.177384 0.010412 103 119 ILE N 1.117821 0.003468 104 120 SER N 1.034161 0.003421 105 121 LYS N 1.240871 0.007526 106 122 LEU N 1.125871 0.000547 107 123 GLY N 1.135862 0.004692 108 124 ILE N 1.107850 0.002311 109 125 SER N 1.121526 0.001073 110 126 GLY N 1.174100 0.001118 111 127 ASP N 1.079826 0.003883 112 128 ILE N 1.137100 0.003792 113 129 ASP N 1.138686 0.011105 114 130 LEU N 1.115451 0.002752 115 131 THR N 1.174066 0.001725 116 132 SER N 1.138881 0.000890 117 133 ALA N 1.160869 0.008656 118 134 SER N 1.103395 0.006422 119 135 TYR N 1.167392 0.001578 120 136 THR N 1.123549 0.002007 121 137 MET N 1.063910 0.005913 122 138 ILE N 1.117355 0.001931 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $software_3 $software_4 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 499.8598763 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name gal3C _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 2 LEU N 8.637470 0.386238 . . 2 3 ILE N 7.603614 0.025519 . . 3 4 VAL N 8.143566 0.027015 . . 4 6 TYR N 9.392473 0.078221 . . 5 7 ASN N 9.125473 0.078719 . . 6 8 LEU N 9.075658 0.083931 . . 7 10 LEU N 8.891617 0.060273 . . 8 12 GLY N 11.51119 0.256796 . . 9 13 GLY N 9.376913 0.069459 . . 10 14 VAL N 8.538497 0.098461 . . 11 15 VAL N 9.805729 0.062177 . . 12 17 ARG N 9.487088 0.040765 . . 13 18 MET N 9.385733 0.054565 . . 14 19 LEU N 9.924463 0.067193 . . 15 20 ILE N 9.346216 0.071500 . . 16 21 THR N 10.25985 0.099432 . . 17 22 ILE N 9.243909 0.064914 . . 18 23 LEU N 9.332025 0.037413 . . 19 24 GLY N 8.948103 0.110670 . . 20 25 THR N 8.975025 0.067722 . . 21 26 VAL N 9.431955 0.046444 . . 22 27 LYS N 9.721223 0.106826 . . 23 29 ASN N 10.21278 0.256433 . . 24 30 ALA N 8.265845 0.060412 . . 25 31 ASN N 8.968055 0.093948 . . 26 32 ARG N 9.501830 0.074281 . . 27 33 ILE N 9.189882 0.034289 . . 28 34 ALA N 9.335926 0.062460 . . 29 35 LEU N 9.324865 0.066990 . . 30 36 ASP N 8.870333 0.042222 . . 31 37 PHE N 9.446808 0.093435 . . 32 38 GLN N 9.248963 0.083520 . . 33 39 ARG N 9.637583 0.040172 . . 34 42 ASP N 9.779875 0.118876 . . 35 43 VAL N 9.285571 0.092051 . . 36 44 ALA N 9.892333 0.040867 . . 37 45 PHE N 9.502218 0.079871 . . 38 46 HIS N 9.848423 0.114844 . . 39 47 PHE N 9.301881 0.091831 . . 40 48 ASN N 9.567417 0.064846 . . 41 50 ARG N 9.617738 0.109447 . . 42 51 PHE N 9.328223 0.090166 . . 43 52 ASN N 9.639323 0.098673 . . 44 53 GLU N 8.779031 0.064827 . . 45 55 ASN N 8.868139 0.129181 . . 46 56 ARG N 8.656765 0.063701 . . 47 57 ARG N 8.319611 0.068658 . . 48 58 VAL N 9.236187 0.055589 . . 49 59 ILE N 9.130043 0.061746 . . 50 60 VAL N 9.255808 0.067248 . . 51 61 CYS N 9.606431 0.094553 . . 52 62 ASN N 9.645903 0.089327 . . 53 63 THR N 9.470445 0.107960 . . 54 64 LYS N 9.736423 0.090770 . . 55 65 LEU N 9.478846 0.025190 . . 56 66 ASP N 9.275319 0.075193 . . 57 67 ASN N 9.744968 0.041390 . . 58 68 ASN N 9.107745 0.088139 . . 59 69 TRP N 9.640377 0.141905 . . 60 70 GLY N 9.289180 0.091806 . . 61 71 ARG N 10.38537 0.115360 . . 62 72 GLU N 9.371665 0.073763 . . 63 73 GLU N 9.325890 0.094179 . . 64 74 ARG N 9.749098 0.215189 . . 65 75 GLN N 9.243349 0.046232 . . 66 77 VAL N 10.78914 0.068177 . . 67 78 PHE N 9.941128 0.172863 . . 68 80 PHE N 7.137878 0.073638 . . 69 81 GLU N 9.206531 0.068803 . . 70 82 SER N 9.673655 0.145464 . . 71 83 GLY N 9.134520 0.050046 . . 72 84 LYS N 9.059133 0.060554 . . 73 86 PHE N 9.095080 0.062679 . . 74 87 LYS N 9.302039 0.049831 . . 75 88 ILE N 9.108265 0.041372 . . 76 89 GLN N 9.157444 0.073229 . . 77 90 VAL N 9.506090 0.029082 . . 78 91 LEU N 9.605842 0.094024 . . 79 92 VAL N 10.03034 0.109298 . . 80 93 GLU N 10.06152 0.135089 . . 81 95 ASP N 11.63109 0.179424 . . 82 96 HIS N 11.16506 0.089510 . . 83 97 PHE N 9.580739 0.052524 . . 84 98 LYS N 12.53465 0.097638 . . 85 99 VAL N 18.73453 0.193623 . . 86 100 ALA N 9.432894 0.109176 . . 87 101 VAL N 9.668601 0.064924 . . 88 102 ASN N 9.366815 0.093009 . . 89 103 ASP N 10.04104 0.100851 . . 90 104 ALA N 8.766996 0.081154 . . 91 106 LEU N 9.476894 0.175920 . . 92 107 LEU N 13.83424 0.150837 . . 93 108 GLN N 9.820088 0.072874 . . 94 109 TYR N 9.983706 0.100925 . . 95 110 ASN N 9.588054 0.128554 . . 96 111 HIS N 9.367445 0.103883 . . 97 112 ARG N 9.907006 0.153233 . . 98 113 VAL N 8.811301 0.096466 . . 99 115 LYS N 9.409623 0.196479 . . 100 116 LEU N 8.948763 0.063763 . . 101 117 ASN N 9.717920 0.090499 . . 102 118 GLU N 9.435051 0.042669 . . 103 119 ILE N 9.650272 0.058532 . . 104 120 SER N 8.301754 0.073567 . . 105 121 LYS N 9.813340 0.045282 . . 106 122 LEU N 9.219679 0.045377 . . 107 123 GLY N 9.308339 0.063760 . . 108 124 ILE N 9.211369 0.047809 . . 109 125 SER N 9.060378 0.065040 . . 110 126 GLY N 9.040354 0.096798 . . 111 127 ASP N 9.039530 0.066903 . . 112 128 ILE N 9.257888 0.040745 . . 113 129 ASP N 9.155610 0.026430 . . 114 130 LEU N 8.554686 0.032636 . . 115 131 THR N 9.502151 0.064291 . . 116 132 SER N 9.024879 0.051005 . . 117 133 ALA N 9.182296 0.052960 . . 118 134 SER N 9.100136 0.060063 . . 119 135 TYR N 9.062681 0.056654 . . 120 136 THR N 9.389009 0.039063 . . 121 137 MET N 8.459792 0.114913 . . 122 138 ILE N 8.593906 0.032136 . . stop_ save_ save_heteronucl_T2_relaxation_2 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $software_3 $software_4 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.8821277 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name gal3C _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 2 LEU N 7.476001 0.561000 . . 2 3 ILE N 7.864255 0.041416 . . 3 4 VAL N 8.381891 0.022140 . . 4 6 TYR N 9.527678 0.081641 . . 5 7 ASN N 9.195915 0.112201 . . 6 8 LEU N 9.240766 0.050327 . . 7 10 LEU N 9.038690 0.039893 . . 8 12 GLY N 18.214570 1.448568 . . 9 13 GLY N 9.607167 0.049908 . . 10 14 VAL N 9.036715 0.058801 . . 11 15 VAL N 10.418790 0.031545 . . 12 17 ARG N 9.659440 0.036685 . . 13 18 MET N 9.848050 0.034824 . . 14 19 LEU N 10.306130 0.072023 . . 15 20 ILE N 9.557575 0.025031 . . 16 21 THR N 10.9535 0.202013 . . 17 22 ILE N 9.377279 0.030953 . . 18 23 LEU N 9.628485 0.045186 . . 19 24 GLY N 9.157577 0.080684 . . 20 25 THR N 9.259241 0.020654 . . 21 26 VAL N 9.946862 0.081255 . . 22 27 LYS N 10.178030 0.062641 . . 23 29 ASN N 12.795210 0.576619 . . 24 30 ALA N 8.658348 0.049701 . . 25 31 ASN N 9.289363 0.020477 . . 26 32 ARG N 9.595214 0.051956 . . 27 33 ILE N 9.368077 0.066199 . . 28 34 ALA N 9.566975 0.093976 . . 29 35 LEU N 9.612195 0.054794 . . 30 36 ASP N 9.089702 0.032629 . . 31 37 PHE N 9.255008 0.721878 . . 32 38 GLN N 9.482092 0.040886 . . 33 39 ARG N 9.856353 0.064243 . . 34 42 ASP N 10.060040 0.061776 . . 35 43 VAL N 9.754732 0.074788 . . 36 44 ALA N 9.98984 0.0923184 . . 37 45 PHE N 9.995407 0.062946 . . 38 46 HIS N 10.076240 0.074476 . . 39 47 PHE N 9.421149 0.089174 . . 40 48 ASN N 9.666522 0.051709 . . 41 50 ARG N 10.288260 0.36 . . 42 51 PHE N 9.415176 0.092066 . . 43 52 ASN N 10.199140 0.076954 . . 44 53 GLU N 9.011820 0.109518 . . 45 55 ASN N 9.048783 0.101943 . . 46 56 ARG N 8.837369 0.048334 . . 47 57 ARG N 8.565181 0.042060 . . 48 58 VAL N 9.477069 0.048642 . . 49 59 ILE N 9.316867 0.053388 . . 50 60 VAL N 9.581840 0.027841 . . 51 61 CYS N 9.549967 0.155044 . . 52 62 ASN N 9.857067 0.052932 . . 53 63 THR N 9.535584 0.070461 . . 54 64 LYS N 9.967395 0.062380 . . 55 65 LEU N 9.606858 0.058606 . . 56 66 ASP N 9.673383 0.056761 . . 57 67 ASN N 10.233520 0.075256 . . 58 68 ASN N 9.393936 0.051337 . . 59 69 TRP N 10.076140 0.116857 . . 60 70 GLY N 9.444284 0.046830 . . 61 71 ARG N 10.786880 0.115542 . . 62 72 GLU N 9.399518 0.104427 . . 63 73 GLU N 9.343336 0.060640 . . 64 74 ARG N 8.974388 0.492019 . . 65 75 GLN N 9.424944 0.051939 . . 66 77 VAL N 11.769430 0.115442 . . 67 78 PHE N 9.841951 0.185644 . . 68 80 PHE N 7.548348 0.034386 . . 69 81 GLU N 9.945100 0.105600 . . 70 82 SER N 9.691596 0.135146 . . 71 83 GLY N 9.393344 0.079114 . . 72 84 LYS N 9.804515 0.044067 . . 73 86 PHE N 9.350544 0.053999 . . 74 87 LYS N 9.789960 0.053511 . . 75 88 ILE N 9.313919 0.052007 . . 76 89 GLN N 8.86497 0.257912 . . 77 90 VAL N 9.914812 0.031610 . . 78 91 LEU N 9.965231 0.033983 . . 79 92 VAL N 10.755930 0.039972 . . 80 93 GLU N 10.442370 0.141654 . . 81 95 ASP N 13.743140 0.142142 . . 82 96 HIS N 12.119800 0.061241 . . 83 97 PHE N 9.838570 0.065007 . . 84 98 LYS N 15.003040 0.065070 . . 85 99 VAL N 11.704130 0.286235 . . 86 100 ALA N 9.801151 0.057793 . . 87 101 VAL N 10.248580 0.074876 . . 88 102 ASN N 9.755984 0.085879 . . 89 103 ASP N 10.651640 0.072669 . . 90 104 ALA N 9.064412 0.055828 . . 91 106 LEU N 9.269192 0.273006 . . 92 107 LEU N 15.392610 0.096741 . . 93 108 GLN N 10.503450 0.048785 . . 94 109 TYR N 10.588350 0.223175 . . 95 110 ASN N 9.895713 0.059912 . . 96 111 HIS N 9.583161 0.050859 . . 97 112 ARG N 9.879001 0.101437 . . 98 113 VAL N 8.811690 0.053109 . . 99 115 LYS N 9.476026 0.170403 . . 100 116 LEU N 9.278226 0.058534 . . 101 117 ASN N 10.009650 0.065442 . . 102 118 GLU N 9.409670 0.047643 . . 103 119 ILE N 9.965205 0.079718 . . 104 120 SER N 8.456033 0.046911 . . 105 121 LYS N 10.304480 0.030551 . . 106 122 LEU N 9.293074 0.103136 . . 107 123 GLY N 9.631516 0.035321 . . 108 124 ILE N 9.478385 0.037235 . . 109 125 SER N 8.895051 0.156458 . . 110 126 GLY N 9.394015 0.042191 . . 111 127 ASP N 9.318134 0.045303 . . 112 128 ILE N 9.607744 0.026025 . . 113 129 ASP N 9.224947 0.055844 . . 114 130 LEU N 8.797102 0.053670 . . 115 131 THR N 9.855020 0.046705 . . 116 132 SER N 9.408918 0.034761 . . 117 133 ALA N 9.443545 0.070046 . . 118 134 SER N 9.360842 0.048694 . . 119 135 TYR N 9.401270 0.057605 . . 120 136 THR N 9.629921 0.064043 . . 121 137 MET N 8.648962 0.070489 . . 122 138 ILE N 8.924203 0.056979 . . stop_ save_ save_heteronucl_T2_relaxation_3 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $software_3 $software_4 $software_5 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800.066 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name gal3C _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 2 LEU N 9.007236 0.289648 . . 2 3 ILE N 8.985443 0.077440 . . 3 4 VAL N 9.652235 0.029817 . . 4 6 TYR N 10.497600 0.078123 . . 5 7 ASN N 10.108150 0.224850 . . 6 8 LEU N 10.450130 0.230146 . . 7 10 LEU N 9.999876 0.041615 . . 8 13 GLY N 11.367050 0.194736 . . 9 14 VAL N 10.815130 0.157249 . . 10 15 VAL N 12.198490 0.095973 . . 11 17 ARG N 10.695780 0.048784 . . 12 18 MET N 11.445390 0.049010 . . 13 19 LEU N 11.883820 0.444090 . . 14 20 ILE N 10.764630 0.045149 . . 15 21 THR N 11.363440 0.417449 . . 16 22 ILE N 11.096750 0.965147 . . 17 23 LEU N 10.575950 0.073682 . . 18 24 GLY N 10.877840 0.140488 . . 19 25 THR N 10.282640 0.105631 . . 20 26 VAL N 11.242860 0.453232 . . 21 27 LYS N 12.012130 0.404244 . . 22 29 ASN N 11.330490 0.686372 . . 23 30 ALA N 10.174580 0.129774 . . 24 31 ASN N 10.127160 0.100310 . . 25 32 ARG N 11.077900 0.091128 . . 26 33 ILE N 10.413830 0.117496 . . 27 34 ALA N 10.682870 0.125635 . . 28 35 LEU N 10.473900 0.199151 . . 29 36 ASP N 10.119190 0.193901 . . 30 37 PHE N 10.300220 0.266848 . . 31 38 GLN N 10.409090 0.094785 . . 32 39 ARG N 10.459640 0.103100 . . 33 42 ASP N 11.471640 0.207856 . . 34 43 VAL N 10.605100 0.119100 . . 35 44 ALA N 11.490410 0.431077 . . 36 45 PHE N 11.037160 0.182815 . . 37 46 HIS N 12.104930 1.085739 . . 38 47 PHE N 10.515500 0.031127 . . 39 48 ASN N 10.623900 0.069034 . . 40 50 ARG N 10.451950 0.539073 . . 41 51 PHE N 10.471020 0.243249 . . 42 52 ASN N 10.721000 0.265867 . . 43 53 GLU N 9.804106 0.162757 . . 44 55 ASN N 10.114300 0.197391 . . 45 56 ARG N 9.860988 0.160031 . . 46 57 ARG N 9.660259 0.139076 . . 47 58 VAL N 10.840220 0.096375 . . 48 59 ILE N 10.313530 0.103611 . . 49 60 VAL N 10.717490 0.182866 . . 50 61 CYS N 10.821680 0.128091 . . 51 62 ASN N 10.992020 0.110872 . . 52 63 THR N 10.057510 0.265525 . . 53 64 LYS N 11.803560 0.903231 . . 54 65 LEU N 10.492840 0.157686 . . 55 66 ASP N 10.305370 0.322911 . . 56 67 ASN N 12.188430 0.087295 . . 57 68 ASN N 10.837900 0.105531 . . 58 69 TRP N 10.741960 0.367143 . . 59 70 GLY N 10.651010 0.589149 . . 60 71 ARG N 11.635900 0.234351 . . 61 72 GLU N 10.685370 0.153152 . . 62 73 GLU N 10.357190 0.184574 . . 63 74 ARG N 10.805770 0.768958 . . 64 75 GLN N 10.461650 0.097368 . . 65 77 VAL N 13.663000 0.075190 . . 66 78 PHE N 10.682250 0.220248 . . 67 80 PHE N 8.290358 0.154913 . . 68 81 GLU N 10.710640 0.169959 . . 69 82 SER N 10.888570 0.168816 . . 70 83 GLY N 10.394450 0.090159 . . 71 84 LYS N 10.781660 0.162925 . . 72 86 PHE N 10.559910 0.047718 . . 73 87 LYS N 10.630190 0.139572 . . 74 88 ILE N 10.493590 0.096957 . . 75 89 GLN N 10.604620 0.067182 . . 76 90 VAL N 11.606490 0.097207 . . 77 91 LEU N 11.927780 1.038204 . . 78 92 VAL N 12.781910 0.358218 . . 79 93 GLU N 12.993910 0.507781 . . 80 95 ASP N 19.921870 0.520897 . . 81 96 HIS N 15.647170 0.368890 . . 82 97 PHE N 10.742800 0.102689 . . 83 98 LYS N 22.489370 0.359004 . . 84 99 VAL N 23.982960 5.328160 . . 85 100 ALA N 11.918510 1.143183 . . 86 101 VAL N 11.447420 0.053011 . . 87 102 ASN N 11.057860 0.062152 . . 88 103 ASP N 12.118970 0.096889 . . 89 104 ALA N 10.521860 0.137691 . . 90 106 LEU N 11.280120 0.048424 . . 91 107 LEU N 17.660350 1.253419 . . 92 108 GLN N 12.151720 0.199910 . . 93 109 TYR N 12.374100 0.320485 . . 94 110 ASN N 12.021990 0.972082 . . 95 111 HIS N 10.574580 0.146308 . . 96 112 ARG N 10.502250 0.152327 . . 97 113 VAL N 9.624330 0.253679 . . 98 115 LYS N 10.253760 0.333520 . . 99 116 LEU N 10.233450 0.114058 . . 100 117 ASN N 11.272960 0.126396 . . 101 118 GLU N 10.688470 0.113718 . . 102 119 ILE N 10.865980 0.106207 . . 103 120 SER N 9.224765 0.119435 . . 104 121 LYS N 11.985370 0.139465 . . 105 122 LEU N 10.504720 0.060762 . . 106 123 GLY N 10.664740 0.070818 . . 107 124 ILE N 10.213130 0.082526 . . 108 125 SER N 10.677220 0.085371 . . 109 126 GLY N 11.448480 0.978064 . . 110 127 ASP N 10.426090 0.075779 . . 111 128 ILE N 10.627500 0.063837 . . 112 129 ASP N 10.398660 0.208790 . . 113 130 LEU N 9.398583 0.138058 . . 114 131 THR N 11.062680 0.161266 . . 115 132 SER N 10.692990 0.208576 . . 116 133 ALA N 10.263330 0.126781 . . 117 134 SER N 10.333800 0.099040 . . 118 135 TYR N 10.568560 0.095750 . . 119 136 THR N 10.617640 0.112851 . . 120 137 MET N 9.769341 0.286141 . . 121 138 ILE N 9.883733 0.182444 . . stop_ save_ save_heteronucl_NOEs_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 $software_3 $software_4 $software_5 stop_ loop_ _Experiment_label '1H-15N heteronoe 500' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 499.8598763 _Mol_system_component_name gal3C _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _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 2 LEU 0.278235 0.115462 3 ILE 0.649568 0.018262 4 VAL 0.650948 0.021673 6 TYR 0.775783 0.027499 7 ASN 0.773483 0.028453 8 LEU 0.758635 0.026050 10 LEU 0.741855 0.023591 12 GLY 0.653176 0.145174 13 GLY 0.779455 0.021648 14 VAL 0.714593 0.023865 15 VAL 0.746768 0.025069 17 ARG 0.802197 0.029914 18 MET 0.765210 0.022023 19 LEU 0.794320 0.032165 20 ILE 0.756012 0.028252 21 THR 0.771674 0.025457 22 ILE 0.754446 0.025657 23 LEU 0.753434 0.026541 24 GLY 0.784499 0.019796 25 THR 0.772810 0.024895 26 VAL 0.800410 0.022800 27 LYS 0.742412 0.026064 29 ASN 0.757855 0.157165 30 ALA 0.686653 0.014371 31 ASN 0.747359 0.032021 32 ARG 0.750950 0.024699 33 ILE 0.776267 0.027245 34 ALA 0.776371 0.021896 35 LEU 0.768384 0.029559 36 ASP 0.744543 0.024668 37 PHE 0.758617 0.028195 38 GLN 0.766501 0.026694 39 ARG 0.754221 0.027835 42 ASP 0.764673 0.021840 43 VAL 0.793162 0.030907 44 ALA 0.739587 0.035509 45 PHE 0.783042 0.024335 46 HIS 0.796746 0.036876 47 PHE 0.746944 0.029121 48 ASN 0.821633 0.029547 50 ARG 0.754881 0.030359 51 PHE 0.742945 0.030625 52 ASN 0.772912 0.023103 53 GLU 0.739507 0.021287 55 ASN 0.747622 0.022416 56 ARG 0.731728 0.018845 57 ARG 0.724580 0.022911 58 VAL 0.765993 0.024364 59 ILE 0.732190 0.025718 60 VAL 0.766603 0.027564 61 CYS 0.763200 0.031045 62 ASN 0.792343 0.022490 63 THR 0.811704 0.027209 64 LYS 0.745765 0.029493 65 LEU 0.762747 0.023639 66 ASP 0.732755 0.021131 67 ASN 0.803593 0.023235 68 ASN 0.763662 0.018737 69 TRP 0.778350 0.026407 70 GLY 0.767094 0.026496 71 ARG 0.792797 0.027676 72 GLU 0.761498 0.021539 73 GLU 0.771791 0.027502 74 ARG 0.777201 0.050626 75 GLN 0.762796 0.026578 77 VAL 0.753513 0.022736 78 PHE 0.842756 0.033967 80 PHE 0.742073 0.019314 81 GLU 0.834300 0.072313 82 SER 0.736364 0.033608 83 GLY 0.759130 0.027328 84 LYS 0.761019 0.022347 86 PHE 0.774163 0.023114 87 LYS 0.780179 0.026781 88 ILE 0.797405 0.025959 89 GLN 0.765682 0.013371 90 VAL 0.772061 0.027198 91 LEU 0.772294 0.029644 92 VAL 0.785037 0.029426 93 GLU 0.780381 0.025367 95 ASP 0.761852 0.037297 96 HIS 0.781058 0.022771 97 PHE 0.767316 0.030523 98 LYS 0.773764 0.027171 99 VAL 0.766501 0.021351 100 ALA 0.773729 0.025619 101 VAL 0.734986 0.024855 102 ASN 0.747978 0.023802 103 ASP 0.801932 0.025056 104 ALA 0.760787 0.017851 106 LEU 0.785736 0.018119 107 LEU 0.780899 0.030295 108 GLN 0.758127 0.026933 109 TYR 0.756340 0.023763 110 ASN 0.789756 0.021549 111 HIS 0.780527 0.022080 112 ARG 0.780221 0.042405 113 VAL 0.762410 0.033790 115 LYS 0.721827 0.045940 116 LEU 0.702600 0.022083 117 ASN 0.765042 0.018682 118 GLU 0.784354 0.024438 119 ILE 0.742875 0.022586 120 SER 0.659953 0.023156 121 LYS 0.742144 0.019474 122 LEU 0.739834 0.025686 123 GLY 0.777656 0.028544 124 ILE 0.796205 0.031537 125 SER 0.765323 0.016888 126 GLY 0.779100 0.028936 127 ASP 0.801213 0.026368 128 ILE 0.768683 0.025168 129 ASP 0.775508 0.029903 130 LEU 0.737983 0.025318 131 THR 0.754400 0.037262 132 SER 0.772816 0.021833 133 ALA 0.800289 0.022940 134 SER 0.775636 0.020615 135 TYR 0.760044 0.020205 136 THR 0.765377 0.023028 137 MET 0.717221 0.021332 138 ILE 0.731790 0.024227 stop_ save_ save_heteronucl_NOEs_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 $software_3 $software_4 $software_5 stop_ loop_ _Experiment_label '1H-15N heteronoe 600' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 599.8821277 _Mol_system_component_name gal3C _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _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 2 LEU 0.305650 0.159987 3 ILE 0.666885 0.013699 4 VAL 0.678138 0.017528 6 TYR 0.806908 0.023324 7 ASN 0.780260 0.025208 8 LEU 0.784416 0.019456 10 LEU 0.777434 0.019668 12 GLY 0.751529 0.390056 13 GLY 0.785726 0.016041 14 VAL 0.727217 0.017168 15 VAL 0.790036 0.020106 17 ARG 0.800242 0.022086 18 MET 0.796371 0.017580 19 LEU 0.794033 0.022263 20 ILE 0.812570 0.023882 21 THR 0.813720 0.018819 22 ILE 0.795467 0.020627 23 LEU 0.784223 0.020406 24 GLY 0.795545 0.014960 25 THR 0.805936 0.018804 26 VAL 0.764597 0.017774 27 LYS 0.794233 0.021474 29 ASN 0.763488 0.184079 30 ALA 0.682819 0.010593 31 ASN 0.797125 0.027643 32 ARG 0.797342 0.019968 33 ILE 0.796890 0.021003 34 ALA 0.794217 0.017515 35 LEU 0.789615 0.026897 36 ASP 0.806823 0.019397 37 PHE 0.894624 0.138006 38 GLN 0.797192 0.020872 39 ARG 0.810591 0.023339 42 ASP 0.787548 0.016464 43 VAL 0.778239 0.022230 44 ALA 0.790099 0.017701 45 PHE 0.804373 0.019154 46 HIS 0.818719 0.028719 47 PHE 0.797563 0.023688 48 ASN 0.767855 0.022285 50 ARG 0.816173 0.030659 51 PHE 0.772738 0.025973 52 ASN 0.760964 0.019574 53 GLU 0.740087 0.015670 55 ASN 0.774026 0.018572 56 ARG 0.740696 0.015047 57 ARG 0.736153 0.017710 58 VAL 0.785838 0.017587 59 ILE 0.788620 0.021471 60 VAL 0.777154 0.021093 61 CYS 0.802900 0.025172 62 ASN 0.818753 0.017458 63 THR 0.808777 0.022745 64 LYS 0.802832 0.021943 65 LEU 0.795370 0.020085 66 ASP 0.801508 0.017699 67 ASN 0.785903 0.017416 68 ASN 0.767972 0.009219 69 TRP 0.809074 0.024703 70 GLY 0.797668 0.019870 71 ARG 0.843071 0.027549 72 GLU 0.777191 0.016438 73 GLU 0.800777 0.020581 74 ARG 0.757342 0.071227 75 GLN 0.799777 0.021099 77 VAL 0.783543 0.019748 78 PHE 0.794904 0.033846 80 PHE 0.751265 0.014498 81 GLU 0.799697 0.015478 82 SER 0.750119 0.039171 83 GLY 0.804190 0.021889 84 LYS 0.703645 0.015203 86 PHE 0.783583 0.016473 87 LYS 0.783067 0.021749 88 ILE 0.823587 0.021453 89 GLN 0.812999 0.012695 90 VAL 0.794541 0.022727 91 LEU 0.799231 0.025023 92 VAL 0.801569 0.022974 93 GLU 0.836482 0.022114 95 ASP 0.813325 0.047295 96 HIS 0.804117 0.022157 97 PHE 0.795996 0.023432 98 LYS 0.794016 0.026340 99 VAL 0.823199 0.052486 100 ALA 0.825634 0.019835 101 VAL 0.788363 0.020199 102 ASN 0.809685 0.021172 103 ASP 0.817418 0.019465 104 ALA 0.782989 0.013938 106 LEU 0.785147 0.017219 107 LEU 0.843206 0.026868 108 GLN 0.814586 0.021525 109 TYR 0.807813 0.022957 110 ASN 0.811920 0.015521 111 HIS 0.783593 0.016503 112 ARG 0.817939 0.035548 113 VAL 0.740176 0.000530 115 LYS 0.720362 0.060525 116 LEU 0.739767 0.018167 117 ASN 0.789782 0.015478 118 GLU 0.849646 0.020536 119 ILE 0.811357 0.019781 120 SER 0.678548 0.017495 121 LYS 0.815601 0.015974 122 LEU 0.775681 0.022302 123 GLY 0.774284 0.021693 124 ILE 0.809744 0.025093 125 SER 0.794123 0.013928 126 GLY 0.787230 0.022704 127 ASP 0.781441 0.019880 128 ILE 0.809564 0.021252 129 ASP 0.775422 0.022441 130 LEU 0.769024 0.021830 131 THR 0.777623 0.027119 132 SER 0.792272 0.017789 133 ALA 0.790564 0.018238 134 SER 0.810656 0.015708 135 TYR 0.807212 0.016206 136 THR 0.794220 0.016575 137 MET 0.741177 0.018361 138 ILE 0.782030 0.019638 stop_ save_ save_heteronucl_NOEs_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $software_1 $software_3 $software_4 $software_5 stop_ loop_ _Experiment_label '1H-15N heteronoe 800' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800.066 _Mol_system_component_name gal3C _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _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 2 LEU 0.456006 0.038271 3 ILE 0.706855 0.006088 4 VAL 0.722726 0.007435 6 TYR 0.840101 0.008798 7 ASN 0.839421 0.011274 8 LEU 0.833870 0.008368 10 LEU 0.831063 0.008077 13 GLY 0.842474 0.007495 14 VAL 0.802334 0.007796 15 VAL 0.812767 0.008340 17 ARG 0.842794 0.009319 18 MET 0.835777 0.007533 19 LEU 0.848024 0.009682 20 ILE 0.848460 0.009357 21 THR 0.861594 0.007578 22 ILE 0.846631 0.008438 23 LEU 0.861781 0.008451 24 GLY 0.826284 0.007114 25 THR 0.836189 0.008052 26 VAL 0.862256 0.008095 27 LYS 0.854336 0.009137 29 ASN 0.762770 0.055824 30 ALA 0.739673 0.005515 31 ASN 0.829000 0.010603 32 ARG 0.853202 0.008637 33 ILE 0.849498 0.008630 34 ALA 0.861780 0.007699 35 LEU 0.839418 0.009827 36 ASP 0.842378 0.008133 37 PHE 0.835098 0.007803 38 GLN 0.839791 0.008432 39 ARG 0.835906 0.008807 42 ASP 0.842327 0.007032 43 VAL 0.842628 0.009438 44 ALA 0.819443 0.006299 45 PHE 0.853078 0.008053 46 HIS 0.845235 0.011853 47 PHE 0.855319 0.009159 48 ASN 0.861723 0.009371 50 ARG 0.839481 0.009207 51 PHE 0.852043 0.010768 52 ASN 0.815726 0.008665 53 GLU 0.802512 0.006952 55 ASN 0.789756 0.008154 56 ARG 0.805483 0.006335 57 ARG 0.792654 0.007481 58 VAL 0.836868 0.007796 59 ILE 0.821819 0.008205 60 VAL 0.859340 0.009026 61 CYS 0.867695 0.010954 62 ASN 0.871583 0.007848 63 THR 0.842661 0.008993 64 LYS 0.870375 0.009921 65 LEU 0.834496 0.007959 66 ASP 0.842870 0.007644 67 ASN 0.836590 0.008480 68 ASN 0.820704 0.006068 69 TRP 0.853909 0.010566 70 GLY 0.849223 0.008248 71 ARG 0.861269 0.010794 72 GLU 0.836571 0.007373 73 GLU 0.835691 0.008531 74 ARG 0.817087 0.030307 75 GLN 0.834970 0.008406 77 VAL 0.814092 0.008607 78 PHE 0.812020 0.012080 80 PHE 0.811134 0.009362 81 GLU 0.861497 0.007070 82 SER 0.783711 0.017058 83 GLY 0.783208 0.008436 84 LYS 0.836328 0.007455 86 PHE 0.832730 0.007342 87 LYS 0.837324 0.008583 88 ILE 0.857280 0.008621 89 GLN 0.851706 0.004554 90 VAL 0.837326 0.009133 91 LEU 0.855980 0.012744 92 VAL 0.854889 0.011222 93 GLU 0.833552 0.009371 95 ASP 0.857397 0.025317 96 HIS 0.867805 0.013315 97 PHE 0.835638 0.010144 98 LYS 0.841736 0.011087 99 VAL 0.842030 0.012110 100 ALA 0.854892 0.008446 101 VAL 0.835337 0.008441 102 ASN 0.848033 0.008610 103 ASP 0.852795 0.008989 104 ALA 0.834434 0.006297 106 LEU 0.885715 0.007544 107 LEU 0.857039 0.011456 108 GLN 0.851676 0.008932 109 TYR 0.818638 0.008598 110 ASN 0.854379 0.007858 111 HIS 0.866951 0.008002 112 ARG 0.829154 0.012319 113 VAL 0.795348 0.009539 115 LYS 0.859605 0.026416 116 LEU 0.805129 0.008039 117 ASN 0.842087 0.006895 118 GLU 0.840772 0.007872 119 ILE 0.846450 0.008346 120 SER 0.726877 0.007501 121 LYS 0.843309 0.006750 122 LEU 0.853915 0.008770 123 GLY 0.834924 0.009492 124 ILE 0.840168 0.009613 125 SER 0.833527 0.006795 126 GLY 0.844041 0.009961 127 ASP 0.842287 0.008636 128 ILE 0.843312 0.008554 129 ASP 0.854157 0.009159 130 LEU 0.820518 0.008578 131 THR 0.830440 0.011019 132 SER 0.837834 0.007649 133 ALA 0.842942 0.007587 134 SER 0.841068 0.006811 135 TYR 0.868700 0.007362 136 THR 0.842348 0.007286 137 MET 0.794543 0.007830 138 ILE 0.806459 0.007679 stop_ save_ save_order_parameters_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $software_6 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name gal3C _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 3 ILE N . 0.704342207798386 0.00120197876214989 . . . . . . . . . . . . 4 VAL N . 0.753633726080992 0.00114415720875657 . . . . . . . . . . . . 6 TYR N . 0.869362991234851 0.00232289465267326 . . . . . . . . . . . . 7 ASN N . 0.823831890613918 0.0020721447378782 . . . . . . . . . . . . 8 LEU N . 0.833869275629164 0.00168574868628958 . . . . . . . . . . . . 10 LEU N . 0.80686925211583 0.00184920799079202 . . . . . . . . . . . . 13 GLY N . 0.866778123608824 0.00181652531297944 . . . . . . . . . . . . 14 VAL N . 0.771287854782118 0.00208607569017363 . . . . . . . . . . . . 15 VAL N . 0.80260597396754 0.00237910572253497 . . . . . . . . . . . . 17 ARG N . 0.84626993315276 0.00159340868534816 . . . . . . . . . . . . 18 MET N . 0.843364566387532 0.00168117783062189 . . . . . . . . . . . . 19 LEU N . 0.892088825464269 0.00225846733519776 . . . . . . . . . . . . 20 ILE N . 0.852762765977051 0.00143755999201868 . . . . . . . . . . . . 21 THR N . 0.841251399441912 0.00196316304703547 . . . . . . . . . . . . 22 ILE N . 0.852798846910183 0.0015802895866862 . . . . . . . . . . . . 23 LEU N . 0.866406409371124 0.00137653473740471 . . . . . . . . . . . . 24 GLY N . 0.851382462201773 0.00195134651832461 . . . . . . . . . . . . 25 THR N . 0.836304511839793 0.00257172822842487 . . . . . . . . . . . . 26 VAL N . 0.885655079160418 0.00129377624279234 . . . . . . . . . . . . 27 LYS N . 0.847604411929625 0.00205983938575842 . . . . . . . . . . . . 30 ALA N . 0.752624548671198 0.00133677383890067 . . . . . . . . . . . . 31 ASN N . 0.828371281158237 0.00321674762823495 . . . . . . . . . . . . 32 ARG N . 0.871787284596358 0.00196044110652667 . . . . . . . . . . . . 33 ILE N . 0.837489283262275 0.00185717274177589 . . . . . . . . . . . . 34 ALA N . 0.862309421538846 0.00164321995251553 . . . . . . . . . . . . 35 LEU N . 0.833578539538549 0.003020043944974 . . . . . . . . . . . . 36 ASP N . 0.806909359479293 0.00156170248687664 . . . . . . . . . . . . 38 GLN N . 0.843817920445757 0.00174720548366658 . . . . . . . . . . . . 39 ARG N . 0.835232394005565 0.00127160828885881 . . . . . . . . . . . . 42 ASP N . 0.822832178597531 0.00177601245561154 . . . . . . . . . . . . 43 VAL N . 0.820312005810885 0.00005143419872368 . . . . . . . . . . . . 44 ALA N . 0.848593882228106 0.00239570049723077 . . . . . . . . . . . . 45 PHE N . 0.895549666024465 0.00241317546810718 . . . . . . . . . . . . 46 HIS N . 0.88854527434855 0.00279320503374994 . . . . . . . . . . . . 47 PHE N . 0.833730031487054 0.00177635258832114 . . . . . . . . . . . . 48 ASN N . 0.839787260095122 0.00186624186833597 . . . . . . . . . . . . 50 ARG N . 0.830733712042387 0.00479769165602021 . . . . . . . . . . . . 51 PHE N . 0.845420902236449 0.000801310266223256 . . . . . . . . . . . . 52 ASN N . 0.83292516908091 0.00420530551582633 . . . . . . . . . . . . 53 GLU N . 0.816227325581389 0.00272980520325942 . . . . . . . . . . . . 55 ASN N . 0.822507936227833 0.00271876172303737 . . . . . . . . . . . . 56 ARG N . 0.77082616563886 0.00150649978338715 . . . . . . . . . . . . 57 ARG N . 0.784453229262014 0.00191768432802265 . . . . . . . . . . . . 58 VAL N . 0.868548305189454 0.00140241118309532 . . . . . . . . . . . . 59 ILE N . 0.854388803190136 0.00200513904669452 . . . . . . . . . . . . 60 VAL N . 0.839972020014751 0.000808932942697676 . . . . . . . . . . . . 61 CYS N . 0.858011759847337 0.00166817315987726 . . . . . . . . . . . . 62 ASN N . 0.856161139558304 0.000717788604356228 . . . . . . . . . . . . 63 THR N . 0.807166133903525 0.00171458648215801 . . . . . . . . . . . . 64 LYS N . 0.877374815781658 0.000692221834749361 . . . . . . . . . . . . 65 LEU N . 0.837719765437147 0.0025714108037312 . . . . . . . . . . . . 66 ASP N . 0.850352554586568 0.00184011988787817 . . . . . . . . . . . . 67 ASN N . 0.853292881721655 0.0018720710893008 . . . . . . . . . . . . 68 ASN N . 0.799155935772739 0.00200101043123242 . . . . . . . . . . . . 69 TRP N . 0.842819309027025 0.00527896775776254 . . . . . . . . . . . . 70 GLY N . 0.83221098189804 0.00215450202545324 . . . . . . . . . . . . 71 ARG N . 0.863253345645574 0.00648705316329932 . . . . . . . . . . . . 72 GLU N . 0.833477562340104 0.00189262825368629 . . . . . . . . . . . . 73 GLU N . 0.838863008084997 0.00223079076574932 . . . . . . . . . . . . 74 ARG N . 0.790875311243993 0.00525456489333202 . . . . . . . . . . . . 75 GLN N . 0.852392408876319 0.00123290865034491 . . . . . . . . . . . . 77 VAL N . 0.817535987907253 0.00153352579406902 . . . . . . . . . . . . 78 PHE N . 0.828828389813613 0.00576314371681975 . . . . . . . . . . . . 80 PHE N . 0.649427631609619 0.00183107008712336 . . . . . . . . . . . . 81 GLU N . 0.842440270153197 0.00332891709354339 . . . . . . . . . . . . 82 SER N . 0.849130055640794 0.00378641301104109 . . . . . . . . . . . . 83 GLY N . 0.820110174936077 0.00223565787304469 . . . . . . . . . . . . 86 PHE N . 0.84602825237354 0.00211517119816876 . . . . . . . . . . . . 87 LYS N . 0.839754424004632 0.000777702190261931 . . . . . . . . . . . . 88 ILE N . 0.838160967523887 0.00130877475812412 . . . . . . . . . . . . 89 GLN N . 0.827813574768161 0.00102899048145188 . . . . . . . . . . . . 90 VAL N . 0.812787506217532 0.0011946326952833 . . . . . . . . . . . . 91 LEU N . 0.865629827543577 0.00272065744202884 . . . . . . . . . . . . 92 VAL N . 0.866760322985435 0.000665630928173263 . . . . . . . . . . . . 93 GLU N . 0.865831991710025 0.00246038507231587 . . . . . . . . . . . . 95 ASP N . 0.855747389672595 0.00472165344187446 . . . . . . . . . . . . 96 HIS N . 0.887058034664657 0.00270522458311862 . . . . . . . . . . . . 97 PHE N . 0.847583906347627 0.000790302859326105 . . . . . . . . . . . . 98 LYS N . 0.841521241289463 0.00200156679694156 . . . . . . . . . . . . 100 ALA N . 0.882389807797756 0.00156351200311182 . . . . . . . . . . . . 101 VAL N . 0.841623960302362 0.00244208147826186 . . . . . . . . . . . . 102 ASN N . 0.885736106118859 0.00189317124399266 . . . . . . . . . . . . 103 ASP N . 0.868770798939018 0.00196669376796751 . . . . . . . . . . . . 104 ALA N . 0.826168606215512 0.001361295356394 . . . . . . . . . . . . 106 LEU N . 0.888675253640083 0.00148581615693081 . . . . . . . . . . . . 107 LEU N . 0.872340482762298 0.000616884800035518 . . . . . . . . . . . . 108 GLN N . 0.847561511297353 0.00211504542832892 . . . . . . . . . . . . 109 TYR N . 0.84066958685182 0.00204394762951032 . . . . . . . . . . . . 110 ASN N . 0.860500779393574 0.0016128259026341 . . . . . . . . . . . . 111 HIS N . 0.847643087290572 0.00156895340282943 . . . . . . . . . . . . 112 ARG N . 0.825208255716341 0.00269426637307249 . . . . . . . . . . . . 113 VAL N . 0.716765395514898 0.00176646977802142 . . . . . . . . . . . . 115 LYS N . 0.784263923663791 0.00603432065268461 . . . . . . . . . . . . 116 LEU N . 0.83821006468248 0.00148096999236696 . . . . . . . . . . . . 117 ASN N . 0.862121597071786 0.00211823984706341 . . . . . . . . . . . . 118 GLU N . 0.863443275561757 0.00170378503901266 . . . . . . . . . . . . 119 ILE N . 0.860767911113805 0.00196667280342783 . . . . . . . . . . . . 120 SER N . 0.751650408284712 0.00173528312067934 . . . . . . . . . . . . 121 LYS N . 0.901518053395489 0.0020979252521384 . . . . . . . . . . . . 122 LEU N . 0.846039307885812 0.0014492626882989 . . . . . . . . . . . . 123 GLY N . 0.854011898541783 0.0021781790687054 . . . . . . . . . . . . 124 ILE N . 0.841069640542723 0.00151669267150928 . . . . . . . . . . . . 125 SER N . 0.835474713025798 0.00152727821896163 . . . . . . . . . . . . 126 GLY N . 0.865935438394072 0.00181804676519438 . . . . . . . . . . . . 127 ASP N . 0.824540929619617 0.00224454657686273 . . . . . . . . . . . . 128 ILE N . 0.855022154053313 0.00188412969981184 . . . . . . . . . . . . 129 ASP N . 0.864514570181732 0.00249018689060175 . . . . . . . . . . . . 130 LEU N . 0.816014553158455 0.00185052632809356 . . . . . . . . . . . . 131 THR N . 0.876584384580902 0.00236407698192863 . . . . . . . . . . . . 132 SER N . 0.850267515694088 0.00127048273848185 . . . . . . . . . . . . 133 ALA N . 0.851281050561132 0.00205547445514547 . . . . . . . . . . . . 134 SER N . 0.843105645430281 0.00170690641921704 . . . . . . . . . . . . 135 TYR N . 0.871726868596658 0.00150947038107528 . . . . . . . . . . . . 136 THR N . 0.850524499613593 0.0017044821510649 . . . . . . . . . . . . 137 MET N . 0.76195229582657 0.00240313302045677 . . . . . . . . . . . . 138 ILE N . 0.823215756733695 0.00147112361863798 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_order_parameters_2 _Saveframe_category S2_parameters _Details . loop_ _Software_label $software_7 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name gal3C _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 2 LEU CD1 . 0.489 0.000 . . . . . . . . . . . . 2 LEU CD2 . 0.461 0.000 . . . . . . . . . . . . 3 ILE CD1 . 0.300 0.045 . . . . . . . . . . . . 3 ILE CG2 . 0.605 0.064 . . . . . . . . . . . . 4 VAL CG1 . 0.408 0.001 . . . . . . . . . . . . 8 LEU CD2 . 0.705 0.001 . . . . . . . . . . . . 10 LEU CD1 . 0.664 0.001 . . . . . . . . . . . . 14 VAL CG1 . 0.704 0.002 . . . . . . . . . . . . 15 VAL CG2 . 0.489 0.042 . . . . . . . . . . . . 18 MET CE . 0.467 0.000 . . . . . . . . . . . . 19 LEU CD1 . 0.648 0.002 . . . . . . . . . . . . 19 LEU CD2 . 0.587 0.000 . . . . . . . . . . . . 20 ILE CD1 . 0.337 0.000 . . . . . . . . . . . . 20 ILE CG2 . 0.800 0.001 . . . . . . . . . . . . 21 THR CG2 . 0.912 0.001 . . . . . . . . . . . . 22 ILE CD1 . 0.554 0.048 . . . . . . . . . . . . 22 ILE CG2 . 0.833 0.001 . . . . . . . . . . . . 23 LEU CD1 . 0.431 0.045 . . . . . . . . . . . . 23 LEU CD2 . 0.383 0.088 . . . . . . . . . . . . 25 THR CG1 . 0.751 0.007 . . . . . . . . . . . . 26 VAL CG1 . 0.873 0.001 . . . . . . . . . . . . 30 ALA CB . 0.857 0.002 . . . . . . . . . . . . 33 ILE CD1 . 0.898 0.001 . . . . . . . . . . . . 33 ILE CG2 . 0.674 0.000 . . . . . . . . . . . . 34 ALA CB . 0.912 0.002 . . . . . . . . . . . . 35 LEU CD1 . 0.380 0.001 . . . . . . . . . . . . 35 LEU CD2 . 0.407 0.005 . . . . . . . . . . . . 43 VAL CG1 . 0.897 0.004 . . . . . . . . . . . . 43 VAL CG2 . 0.825 0.000 . . . . . . . . . . . . 44 ALA CB . 0.934 0.006 . . . . . . . . . . . . 58 VAL CG1 . 0.394 0.001 . . . . . . . . . . . . 58 VAL CG2 . 0.496 0.001 . . . . . . . . . . . . 59 ILE CD1 . 0.383 0.000 . . . . . . . . . . . . 59 ILE CG2 . 0.844 0.000 . . . . . . . . . . . . 60 VAL CG1 . 0.858 0.001 . . . . . . . . . . . . 60 VAL CG2 . 0.819 0.002 . . . . . . . . . . . . 65 LEU CD1 . 0.351 0.000 . . . . . . . . . . . . 65 LEU CD2 . 0.400 0.000 . . . . . . . . . . . . 77 VAL CG1 . 0.864 0.024 . . . . . . . . . . . . 77 VAL CG2 . 0.664 0.001 . . . . . . . . . . . . 88 ILE CD1 . 0.664 0.000 . . . . . . . . . . . . 88 ILE CG2 . 0.770 0.000 . . . . . . . . . . . . 90 VAL CG1 . 0.793 0.001 . . . . . . . . . . . . 91 LEU CD1 . 0.575 0.001 . . . . . . . . . . . . 91 LEU CD2 . 0.634 0.001 . . . . . . . . . . . . 92 VAL CG1 . 0.898 0.001 . . . . . . . . . . . . 92 VAL CG2 . 0.882 0.000 . . . . . . . . . . . . 99 VAL CG1 . 0.843 0.001 . . . . . . . . . . . . 99 VAL CG2 . 0.869 0.001 . . . . . . . . . . . . 100 ALA CB . 0.910 0.001 . . . . . . . . . . . . 101 VAL CG1 . 0.856 0.001 . . . . . . . . . . . . 101 VAL CG2 . 0.541 0.001 . . . . . . . . . . . . 104 ALA CB . 0.882 0.000 . . . . . . . . . . . . 106 LEU CD1 . 0.791 0.003 . . . . . . . . . . . . 106 LEU CD2 . 0.656 0.003 . . . . . . . . . . . . 107 LEU CD1 . 0.876 0.002 . . . . . . . . . . . . 113 VAL CG1 . 0.758 0.001 . . . . . . . . . . . . 113 VAL CG2 . 0.723 0.001 . . . . . . . . . . . . 116 LEU CD1 . 0.624 0.002 . . . . . . . . . . . . 116 LEU CD2 . 0.636 0.002 . . . . . . . . . . . . 119 ILE CD1 . 0.644 0.000 . . . . . . . . . . . . 119 ILE CG2 . 0.863 0.001 . . . . . . . . . . . . 122 LEU CD1 . 0.789 0.016 . . . . . . . . . . . . 122 LEU CD2 . 0.594 0.001 . . . . . . . . . . . . 124 ILE CD1 . 0.594 0.040 . . . . . . . . . . . . 124 ILE CG2 . 0.869 0.001 . . . . . . . . . . . . 128 ILE CD1 . 0.472 0.001 . . . . . . . . . . . . 131 THR CG2 . 0.764 0.111 . . . . . . . . . . . . 133 ALA CB . 0.855 0.003 . . . . . . . . . . . . 136 THR CG1 . 0.812 0.128 . . . . . . . . . . . . 137 MET CE . 0.470 0.000 . . . . . . . . . . . . 138 ILE CD1 . 0.455 0.074 . . . . . . . . . . . . 138 ILE CG2 . 0.691 0.072 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_