data_15144 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Side-chain relaxation in SH3 domain from alpha-spectrin measured at multiple temperatures ; _BMRB_accession_number 15144 _BMRB_flat_file_name bmr15144.str _Entry_type original _Submission_date 2007-02-24 _Accession_date 2007-02-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Methyl 2H relaxation data measured at 600 MHz,temperatures 10C, 17C, 24C, and 30C in two samples of alpha-spectrin SH3 domain(the samples derived from glucose- and pyruvate-based media). Order parameters and fast-motion correlation times for methyl sites in alpha-spectrin SH3' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xue Yi . . 2 Pavlova Maria S. . 3 Ryabov Yaroslav E. . 4 Reif Bernd . . 5 Skrynnikov Nikolai R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count T1_relaxation 8 T2_relaxation 8 S2_parameters 8 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 252 "T2 relaxation values" 252 "order parameters" 244 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-28 update BMRB 'comp_index_ID values added in order parameter save frames' 2008-07-02 update BMRB 'complete entry citation' 2007-05-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Methyl rotation barriers in proteins from 2H relaxation data. Implications for protein structure' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17488010 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xue Yi . . 2 Pavlova Maria S. . 3 Ryabov Yaroslav E. . 4 Reif Bernd . . 5 Skrynnikov Nikolai R. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 129 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6827 _Page_last 6838 _Year 2007 _Details . loop_ _Keyword 'alpha-spectrin SH3 domain' 'deuterium relaxation' 'hydrophobic core packing' 'internal dynamics in proteins' 'methyl groups' 'molecular dynamics simulations' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SH3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'unit 1' $SH3_domain_from_chicken_alpha-spectrin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3_domain_from_chicken_alpha-spectrin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3_domain_from_chicken_alpha-spectrin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLU 4 THR 5 GLY 6 LYS 7 GLU 8 LEU 9 VAL 10 LEU 11 ALA 12 LEU 13 TYR 14 ASP 15 TYR 16 GLN 17 GLU 18 LYS 19 SER 20 PRO 21 ARG 22 GLU 23 VAL 24 THR 25 MET 26 LYS 27 LYS 28 GLY 29 ASP 30 ILE 31 LEU 32 THR 33 LEU 34 LEU 35 ASN 36 SER 37 THR 38 ASN 39 LYS 40 ASP 41 TRP 42 TRP 43 LYS 44 VAL 45 GLU 46 VAL 47 ASN 48 ASP 49 ARG 50 GLN 51 GLY 52 PHE 53 VAL 54 PRO 55 ALA 56 ALA 57 TYR 58 VAL 59 LYS 60 LYS 61 LEU 62 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 15013 SPCp41 70.97 77 97.73 97.73 4.45e-22 BMRB 17915 SH3 100.00 62 100.00 100.00 4.13e-36 PDB 1AEY "Alpha-Spectrin Src Homology 3 Domain, Solution Nmr, 15 Structures" 100.00 62 100.00 100.00 4.13e-36 PDB 1BK2 "A-Spectrin Sh3 Domain D48g Mutant" 91.94 57 98.25 98.25 3.95e-31 PDB 1HD3 "A-Spectrin Sh3 Domain F52y Mutant" 100.00 62 98.39 100.00 1.61e-35 PDB 1M8M "Solid-State Mas Nmr Structure Of The A-Spectrin Sh3 Domain" 100.00 62 100.00 100.00 4.13e-36 PDB 1NEG "Crystal Structure Analysis Of N-And C-Terminal Labeled Sh3- Domain Of Alpha-Chicken Spectrin" 96.77 83 100.00 100.00 4.06e-35 PDB 1PWT "Thermodynamic Analysis Of Alpha-Spectrin Sh3 And Two Of Its Circular Permutants With Different Loop Lengths: Discerning The Rea" 95.16 61 100.00 100.00 9.12e-34 PDB 1QKW "Alpha-Spectrin Src Homology 3 Domain, N47g Mutant In The Distal Loop" 98.39 62 98.36 98.36 3.37e-34 PDB 1QKX "Alpha-Spectrin Src Homology 3 Domain, N47a Mutant In The Distal Loop" 98.39 62 98.36 98.36 3.80e-34 PDB 1SHG "Crystal Structure Of A Src-Homology 3 (Sh3) Domain" 100.00 62 100.00 100.00 4.13e-36 PDB 1U06 "Crystal Structure Of Chicken Alpha-Spectrin Sh3 Domain" 100.00 62 100.00 100.00 4.13e-36 PDB 2CDT "Alpha-Spectrin Sh3 Domain A56s Mutant" 100.00 62 98.39 100.00 1.23e-35 PDB 2F2V "Alpha-Spectrin Sh3 Domain A56g Mutant" 100.00 62 98.39 98.39 1.93e-35 PDB 2F2W "Alpha-Spectrin Sh3 Domain R21a Mutant" 100.00 62 98.39 98.39 3.92e-35 PDB 2F2X "Alpha-Spectrin Sh3 Domain R21g Mutant" 100.00 62 98.39 98.39 6.53e-35 PDB 2JM8 "R21a Spc-Sh3 Free" 100.00 62 98.39 98.39 3.92e-35 PDB 2JM9 "R21a Spc-Sh3 Bound" 100.00 62 98.39 98.39 3.92e-35 PDB 2JMA "R21a Spc-Sh3:p41 Complex" 100.00 62 98.39 98.39 3.92e-35 PDB 2JMC "Chimer Between Spc-Sh3 And P41" 70.97 77 97.73 97.73 4.45e-22 PDB 2LJ3 "Pfbd: High-Throughput Strategy Of Backbone Fold Determination For Small Well-Folded Proteins In Less Than A Day" 100.00 63 100.00 100.00 4.24e-36 PDB 2NUZ "Crystal Structure Of Alpha Spectrin Sh3 Domain Measured At Room Temperature" 100.00 62 100.00 100.00 4.13e-36 PDB 3M0P "Crystal Structure Of The R21d Mutant Of Alpha-spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 4." 100.00 62 98.39 98.39 6.97e-35 PDB 3M0Q "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 5." 100.00 62 98.39 98.39 6.97e-35 PDB 3M0R "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 6." 100.00 62 98.39 98.39 6.97e-35 PDB 3M0S "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 7" 91.94 57 98.25 98.25 7.66e-31 PDB 3M0T "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 9." 100.00 62 98.39 98.39 6.97e-35 PDB 3M0U "Crystal Structure Of The R21d Mutant Of Alpha-spectrin Sh3 Domain. Hexagonal Crystal Obtained In Sodium Formate At Ph 6.5" 100.00 62 98.39 98.39 6.97e-35 PDB 3THK "Structure Of Sh3 Chimera With A Type Ii Ligand Linked To The Chain C- Terminal" 95.16 73 100.00 100.00 7.25e-34 PDB 4F16 "Crystal Structure Of The Alpha Spectrin Sh3 Domain At Ph 5" 100.00 62 100.00 100.00 4.13e-36 PDB 4F17 "Crystal Structure Of The Alpha Spectrin Sh3 Domain At Ph 9" 100.00 62 100.00 100.00 4.13e-36 DBJ BAD52438 "non-erythrocytic spectrin alpha [Homo sapiens]" 98.39 2452 100.00 100.00 1.03e-32 DBJ BAD93097 "spectrin, alpha, non-erythrocytic 1 (alpha-fodrin) variant [Homo sapiens]" 98.39 2506 100.00 100.00 1.19e-32 DBJ BAG57892 "unnamed protein product [Homo sapiens]" 98.39 1312 100.00 100.00 9.47e-33 DBJ BAG62120 "unnamed protein product [Homo sapiens]" 98.39 1176 100.00 100.00 7.18e-33 DBJ BAG72795 "spectrin, alpha, non-erythrocytic 1 [synthetic construct]" 98.39 2472 100.00 100.00 1.03e-32 EMBL CAA29435 "unnamed protein product [Xenopus laevis]" 91.94 454 100.00 100.00 5.85e-31 EMBL CAA32663 "spectrin alpha chain, partial [Gallus gallus]" 98.39 2449 100.00 100.00 1.17e-32 EMBL CAA62350 "alphaII spectrin [Rattus norvegicus]" 98.39 2472 100.00 100.00 1.06e-32 EMBL CAB53710 "hypothetical protein [Homo sapiens]" 54.84 1325 100.00 100.00 1.45e-11 EMBL CAF90367 "unnamed protein product [Tetraodon nigroviridis]" 98.39 1589 98.36 98.36 1.80e-29 GB AAA51702 "alpha-fodrin, partial [Homo sapiens]" 98.39 920 100.00 100.00 5.65e-33 GB AAA51790 "nonerythroid alpha-spectrin [Homo sapiens]" 98.39 2472 100.00 100.00 1.04e-32 GB AAA52468 "alpha-fodrin, partial [Homo sapiens]" 98.39 920 100.00 100.00 5.65e-33 GB AAB41498 "alpha II spectrin [Homo sapiens]" 98.39 2477 100.00 100.00 1.04e-32 GB AAB60364 "alpha II spectrin, partial [Homo sapiens]" 98.39 719 100.00 100.00 3.07e-33 REF NP_001036003 "spectrin alpha chain, non-erythrocytic 1 [Gallus gallus]" 98.39 2477 100.00 100.00 1.22e-32 REF NP_001090674 "spectrin alpha chain, non-erythrocytic 1 [Xenopus (Silurana) tropicalis]" 98.39 2471 100.00 100.00 1.23e-32 REF NP_001091958 "spectrin alpha chain, non-erythrocytic 1 [Danio rerio]" 98.39 2480 100.00 100.00 1.47e-32 REF NP_001107628 "spectrin alpha chain, non-erythrocytic 1 [Bos taurus]" 98.39 2472 100.00 100.00 1.06e-32 REF NP_001123910 "spectrin alpha chain, non-erythrocytic 1 isoform 1 [Homo sapiens]" 98.39 2477 100.00 100.00 1.04e-32 SP P07751 "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" 98.39 2477 100.00 100.00 1.22e-32 SP P16086 "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" 98.39 2472 100.00 100.00 1.03e-32 SP P16546 "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" 98.39 2472 100.00 100.00 1.08e-32 SP Q13813 "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain; AltN" 98.39 2472 100.00 100.00 1.03e-32 TPG DAA24188 "TPA: spectrin, alpha, non-erythrocytic 1 (alpha-fodrin) [Bos taurus]" 98.39 2472 100.00 100.00 1.06e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3_domain_from_chicken_alpha-spectrin . 9031 Eukaryota Metazoa Gallus gallus 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 $SH3_domain_from_chicken_alpha-spectrin 'recombinant technology' . Escherichia coli 'BL21 DE3' pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pyruvate_sample _Saveframe_category sample _Sample_type solution _Details 'protein expressed in 100% D2O using 3-[60%-2H,13C]-labeled pyruvate as the sole carbon source' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3_domain_from_chicken_alpha-spectrin 1.0 mM '[U-15N; U-2H; amide 90%-1H; Leu, Val, Ile-g methyl 40%-1H; Leu, Val, Ile-g methyl 100%-13C]' H2O 90 % . D2O 10 % . stop_ save_ save_glucose_sample _Saveframe_category sample _Sample_type solution _Details 'protein expressed in 50% D2O using U-13C glucose as the sole carbon source' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3_domain_from_chicken_alpha-spectrin 1.5 mM '[U-15N; U-13C; 50%-2H, amide 10%-2H]' H2O 90 % . D2O 10 % . 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_methyl_2H_R1_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'methyl 2H R1' _Sample_label $pyruvate_sample save_ save_methyl_2H_R2_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'methyl 2H R2' _Sample_label $pyruvate_sample save_ save_methyl_2H_R1_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'methyl 2H R1' _Sample_label $glucose_sample save_ save_methyl_2H_R2_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'methyl 2H R2' _Sample_label $glucose_sample save_ ####################### # Sample conditions # ####################### save_pyruvate_sample_condition_1 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 283 . K stop_ save_ save_pyruvate_sample_condition_2 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 290 . K stop_ save_ save_pyruvate_sample_condition_3 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 297 . K stop_ save_ save_pyruvate_sample_condition_4 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 303 . K stop_ save_ save_glucose_sample_condition_1 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 283 . K stop_ save_ save_glucose_sample_condition_2 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 290 . K stop_ save_ save_glucose_sample_condition_3 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 297 . K stop_ save_ save_glucose_sample_condition_4 _Saveframe_category sample_conditions _Details unbuffered loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH temperature 303 . K stop_ save_ save_2H_R1_pyruvate_1 _Saveframe_category T1_relaxation _Details 'temperatures 10C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 LEU HD1 15.92 00.17 2 8 LEU HD2 24.69 00.38 3 9 VAL HG1 40.14 00.77 4 9 VAL HG2 17.62 00.36 5 10 LEU HD1 28.30 00.61 6 10 LEU HD2 23.46 00.30 7 12 LEU HD1 16.21 00.11 8 12 LEU HD2 26.37 00.19 9 23 VAL HG1 45.62 00.78 10 23 VAL HG2 42.88 00.92 11 30 ILE HG2 18.31 00.99 12 31 LEU HD1 37.12 00.53 13 31 LEU HD2 19.82 00.33 14 33 LEU HD1 18.05 00.38 15 33 LEU HD2 19.83 00.19 16 34 LEU HD1 23.11 00.23 17 34 LEU HD2 25.56 00.61 18 44 VAL HG1 41.91 00.58 19 44 VAL HG2 32.61 00.51 20 46 VAL HG1 29.76 00.26 21 46 VAL HG2 27.39 00.30 22 53 VAL HG1 53.14 01.39 23 53 VAL HG2 51.78 00.76 24 56 ALA HB 28.52 01.63 25 58 VAL HG1 28.80 00.20 26 58 VAL HG2 31.35 00.39 27 61 LEU HD1 16.65 00.22 28 61 LEU HD2 19.69 00.34 stop_ save_ save_2H_R1_pyruvate_2 _Saveframe_category T1_relaxation _Details 'temperatures 17C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 LEU HD1 15.61 00.27 2 8 LEU HD2 24.73 00.30 3 9 VAL HG1 38.47 00.31 4 9 VAL HG2 17.94 00.29 5 10 LEU HD1 26.49 00.14 6 10 LEU HD2 23.24 00.19 7 12 LEU HD1 15.96 00.19 8 12 LEU HD2 25.30 00.41 9 23 VAL HG1 41.43 00.68 10 23 VAL HG2 39.35 00.30 11 30 ILE HG2 17.36 00.55 12 31 LEU HD1 31.78 00.29 13 31 LEU HD2 18.55 00.17 14 33 LEU HD1 17.88 00.38 15 33 LEU HD2 19.21 00.22 16 34 LEU HD1 22.24 00.19 17 34 LEU HD2 24.11 00.46 18 44 VAL HG1 37.41 00.38 19 44 VAL HG2 32.33 00.54 20 46 VAL HG1 28.81 00.27 21 46 VAL HG2 26.43 00.38 22 53 VAL HG1 48.46 00.70 23 53 VAL HG2 47.59 01.18 24 56 ALA HB 30.37 03.55 25 58 VAL HG1 27.25 00.17 26 58 VAL HG2 29.08 00.41 27 61 LEU HD1 16.22 00.21 28 61 LEU HD2 18.75 00.24 stop_ save_ save_2H_R1_pyruvate_3 _Saveframe_category T1_relaxation _Details 'temperatures 24C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_3 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 LEU HD1 16.41 00.24 2 8 LEU HD2 22.98 00.24 3 9 VAL HG1 35.52 00.62 4 9 VAL HG2 18.51 00.24 5 10 LEU HD1 24.78 00.27 6 10 LEU HD2 22.06 00.24 7 12 LEU HD1 16.12 00.17 8 12 LEU HD2 24.86 00.42 9 23 VAL HG1 36.68 00.39 10 23 VAL HG2 34.75 00.43 11 30 ILE HG2 19.20 00.57 12 31 LEU HD1 27.18 00.29 13 31 LEU HD2 16.76 00.11 14 33 LEU HD1 18.24 00.20 15 33 LEU HD2 19.90 00.44 16 34 LEU HD1 20.86 00.15 17 34 LEU HD2 22.70 00.34 18 44 VAL HG1 34.19 00.51 19 44 VAL HG2 32.48 00.62 20 46 VAL HG1 27.92 00.40 21 46 VAL HG2 25.57 00.42 22 53 VAL HG1 45.07 00.87 23 53 VAL HG2 43.43 00.44 24 56 ALA HB 27.72 02.25 25 58 VAL HG1 26.39 00.35 26 58 VAL HG2 27.28 00.32 27 61 LEU HD1 16.14 00.18 28 61 LEU HD2 17.89 00.20 stop_ save_ save_2H_R1_pyruvate_4 _Saveframe_category T1_relaxation _Details 'temperatures 30C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_4 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 LEU HD1 16.06 00.25 2 8 LEU HD2 23.98 00.24 3 9 VAL HG1 33.28 00.41 4 9 VAL HG2 18.38 00.31 5 10 LEU HD1 24.77 00.47 6 10 LEU HD2 20.40 00.23 7 12 LEU HD1 16.58 00.28 8 12 LEU HD2 23.61 00.41 9 23 VAL HG1 34.45 00.56 10 23 VAL HG2 33.02 00.53 11 30 ILE HG2 19.92 00.44 12 31 LEU HD1 23.98 00.39 13 31 LEU HD2 15.75 00.17 14 33 LEU HD1 18.39 00.48 15 33 LEU HD2 19.91 00.18 16 34 LEU HD1 20.34 00.25 17 34 LEU HD2 21.52 00.52 18 44 VAL HG1 32.84 00.40 19 44 VAL HG2 30.89 00.53 20 46 VAL HG1 27.07 00.23 21 46 VAL HG2 25.11 00.25 22 53 VAL HG1 43.22 01.27 23 53 VAL HG2 42.20 00.80 24 56 ALA HB 29.90 01.46 25 58 VAL HG1 26.13 00.57 26 58 VAL HG2 25.48 00.45 27 61 LEU HD1 15.37 00.38 28 61 LEU HD2 17.00 00.46 stop_ save_ save_2H_R1_glucose_1 _Saveframe_category T1_relaxation _Details 'temperatures 10C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $glucose_sample_condition_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 MET HE 04.24 00.13 2 4 THR HG2 30.20 00.22 3 8 LEU HD1 15.19 00.20 4 8 LEU HD2 26.46 01.13 5 9 VAL HG1 38.99 00.36 6 9 VAL HG2 17.04 00.22 7 10 LEU HD1 26.83 02.78 8 10 LEU HD2 24.44 00.53 9 11 ALA HB 55.44 01.47 10 12 LEU HD1 15.62 00.54 11 12 LEU HD2 27.29 01.21 12 23 VAL HG1 45.12 00.60 13 23 VAL HG2 42.03 00.21 14 24 THR HG2 39.53 00.86 15 25 MET HE 10.12 00.29 16 30 ILE HG2 18.92 00.42 17 30 ILE HD1 15.65 00.12 18 32 THR HG2 35.31 00.95 19 33 LEU HD1 17.21 00.25 20 33 LEU HD2 20.88 00.67 21 34 LEU HD1 23.28 00.46 22 34 LEU HD2 25.85 01.36 23 37 THR HG2 26.19 00.18 24 44 VAL HG1 39.56 00.89 25 44 VAL HG2 34.06 00.72 26 46 VAL HG1 30.13 00.42 27 46 VAL HG2 27.69 00.33 28 53 VAL HG1 50.65 00.51 29 53 VAL HG2 57.65 01.17 30 55 ALA HB 63.32 02.21 31 56 ALA HB 32.75 00.65 32 58 VAL HG1 27.42 00.51 33 58 VAL HG2 32.74 00.43 34 61 LEU HD1 16.43 00.18 35 61 LEU HD2 20.01 00.71 stop_ save_ save_2H_R1_glucose_2 _Saveframe_category T1_relaxation _Details 'temperatures 17C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 MET HE 03.81 00.24 2 4 THR HG2 27.67 00.30 3 8 LEU HD1 14.62 00.50 4 8 LEU HD2 23.32 00.52 5 9 VAL HG1 36.00 00.66 6 9 VAL HG2 17.06 00.27 7 10 LEU HD1 28.68 01.60 8 10 LEU HD2 21.80 00.35 9 11 ALA HB 49.01 00.98 10 12 LEU HD1 14.91 00.53 11 12 LEU HD2 24.37 01.69 12 23 VAL HG1 39.60 00.61 13 23 VAL HG2 38.02 00.46 14 24 THR HG2 34.29 00.44 15 25 MET HE 11.27 00.41 16 30 ILE HG2 18.48 00.35 17 30 ILE HD1 15.62 00.30 18 32 THR HG2 32.43 01.07 19 33 LEU HD1 17.18 00.85 20 33 LEU HD2 18.90 00.52 21 34 LEU HD1 20.68 00.44 22 34 LEU HD2 23.25 02.03 23 37 THR HG2 24.88 00.55 24 44 VAL HG1 36.38 00.62 25 44 VAL HG2 30.93 00.60 26 46 VAL HG1 27.84 00.32 27 46 VAL HG2 26.41 00.44 28 53 VAL HG1 47.58 00.65 29 53 VAL HG2 47.72 00.54 30 55 ALA HB 54.11 01.06 31 56 ALA HB 29.90 00.28 32 58 VAL HG1 26.04 00.27 33 58 VAL HG2 28.68 00.51 34 61 LEU HD1 16.00 00.33 35 61 LEU HD2 17.85 00.45 stop_ save_ save_2H_R1_glucose_3 _Saveframe_category T1_relaxation _Details 'temperatures 24C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_3 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 MET HE 03.23 00.24 2 4 THR HG2 25.79 00.25 3 8 LEU HD1 15.07 00.17 4 8 LEU HD2 22.89 01.14 5 9 VAL HG1 34.21 00.30 6 9 VAL HG2 17.92 00.22 7 10 LEU HD1 25.09 01.72 8 10 LEU HD2 21.35 00.47 9 11 ALA HB 44.65 00.19 10 12 LEU HD1 15.32 00.34 11 12 LEU HD2 22.74 01.27 12 23 VAL HG1 35.78 00.41 13 23 VAL HG2 34.21 00.25 14 24 THR HG2 32.54 00.47 15 25 MET HE 12.38 00.21 16 30 ILE HG2 18.89 00.30 17 30 ILE HD1 14.51 00.26 18 32 THR HG2 30.46 00.90 19 33 LEU HD1 16.33 00.54 20 33 LEU HD2 19.34 00.34 21 34 LEU HD1 20.33 00.17 22 34 LEU HD2 21.16 00.94 23 37 THR HG2 24.86 00.55 24 44 VAL HG1 32.94 00.35 25 44 VAL HG2 30.66 00.46 26 46 VAL HG1 27.06 00.18 27 46 VAL HG2 24.73 00.29 28 53 VAL HG1 44.04 00.28 29 53 VAL HG2 43.70 00.61 30 55 ALA HB 50.20 00.72 31 56 ALA HB 28.23 00.16 32 58 VAL HG1 25.16 00.31 33 58 VAL HG2 27.15 00.33 34 61 LEU HD1 15.72 00.09 35 61 LEU HD2 17.19 00.48 stop_ save_ save_2H_R1_glucose_4 _Saveframe_category T1_relaxation _Details 'temperatures 30C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_4 _Spectrometer_frequency_1H 600 _T1_coherence_type Dz _T1_value_units s-1 _Mol_system_component_name 'unit 1' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 MET HE 02.84 00.06 2 4 THR HG2 24.32 00.12 3 8 LEU HD1 15.63 00.29 4 8 LEU HD2 23.60 00.53 5 9 VAL HG1 32.33 00.32 6 9 VAL HG2 19.07 00.09 7 10 LEU HD1 23.98 01.33 8 10 LEU HD2 20.27 00.35 9 11 ALA HB 43.73 00.31 10 12 LEU HD1 15.75 00.25 11 12 LEU HD2 21.98 00.66 12 23 VAL HG1 33.71 00.34 13 23 VAL HG2 31.87 00.20 14 24 THR HG2 31.19 00.68 15 25 MET HE 13.30 00.11 16 30 ILE HG2 19.38 00.11 17 30 ILE HD1 14.10 00.09 18 32 THR HG2 29.17 00.55 19 33 LEU HD1 18.34 00.68 20 33 LEU HD2 19.52 00.34 21 34 LEU HD1 19.42 00.14 22 34 LEU HD2 21.23 00.35 23 37 THR HG2 24.32 00.26 24 44 VAL HG1 31.88 00.48 25 44 VAL HG2 29.80 00.23 26 46 VAL HG1 26.53 00.23 27 46 VAL HG2 24.52 00.15 28 53 VAL HG1 40.96 00.22 29 53 VAL HG2 42.00 00.48 30 55 ALA HB 47.87 00.61 31 56 ALA HB 27.82 00.18 32 58 VAL HG1 24.41 00.25 33 58 VAL HG2 25.80 00.31 34 61 LEU HD1 14.70 00.17 35 61 LEU HD2 15.08 00.85 stop_ save_ save_2H_R2_pyruvate_1 _Saveframe_category T2_relaxation _Details 'temperatures 10C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 8 LEU HD1 068.32 001.64 . . 2 8 LEU HD2 085.41 001.92 . . 3 9 VAL HG1 110.60 002.16 . . 4 9 VAL HG2 081.63 002.21 . . 5 10 LEU HD1 086.41 002.44 . . 6 10 LEU HD2 075.04 001.56 . . 7 12 LEU HD1 073.83 002.22 . . 8 12 LEU HD2 087.97 004.60 . . 9 23 VAL HG1 071.09 001.80 . . 10 23 VAL HG2 069.90 001.48 . . 11 30 ILE HG2 090.84 004.00 . . 12 31 LEU HD1 063.24 002.28 . . 13 31 LEU HD2 048.41 001.28 . . 14 33 LEU HD1 078.88 001.23 . . 15 33 LEU HD2 086.53 001.87 . . 16 34 LEU HD1 076.99 001.82 . . 17 34 LEU HD2 081.63 003.03 . . 18 44 VAL HG1 114.55 003.10 . . 19 44 VAL HG2 109.53 000.86 . . 20 46 VAL HG1 082.58 001.34 . . 21 46 VAL HG2 080.72 000.66 . . 22 53 VAL HG1 128.77 002.89 . . 23 53 VAL HG2 112.63 002.87 . . 24 56 ALA HB 115.75 007.41 . . 25 58 VAL HG1 090.17 002.46 . . 26 58 VAL HG2 101.02 002.59 . . 27 61 LEU HD1 054.07 000.75 . . 28 61 LEU HD2 055.85 000.95 . . stop_ save_ save_2H_R2_pyruvate_2 _Saveframe_category T2_relaxation _Details 'temperatures 17C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_2 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 8 LEU HD1 062.96 000.77 . . 2 8 LEU HD2 075.61 001.10 . . 3 9 VAL HG1 095.89 002.47 . . 4 9 VAL HG2 074.87 001.10 . . 5 10 LEU HD1 074.05 002.00 . . 6 10 LEU HD2 068.20 000.62 . . 7 12 LEU HD1 066.67 000.84 . . 8 12 LEU HD2 077.25 001.73 . . 9 23 VAL HG1 066.83 000.84 . . 10 23 VAL HG2 066.20 000.39 . . 11 30 ILE HG2 076.72 002.21 . . 12 31 LEU HD1 055.07 000.68 . . 13 31 LEU HD2 042.43 000.61 . . 14 33 LEU HD1 071.32 001.97 . . 15 33 LEU HD2 073.43 000.88 . . 16 34 LEU HD1 069.62 001.01 . . 17 34 LEU HD2 068.62 000.74 . . 18 44 VAL HG1 102.31 001.79 . . 19 44 VAL HG2 097.75 001.60 . . 20 46 VAL HG1 075.65 000.70 . . 21 46 VAL HG2 073.08 000.63 . . 22 53 VAL HG1 111.20 001.72 . . 23 53 VAL HG2 107.12 001.54 . . 24 56 ALA HB 100.55 003.26 . . 25 58 VAL HG1 080.62 001.93 . . 26 58 VAL HG2 085.59 001.80 . . 27 61 LEU HD1 049.38 000.43 . . 28 61 LEU HD2 051.70 001.02 . . stop_ save_ save_2H_R2_pyruvate_3 _Saveframe_category T2_relaxation _Details 'temperatures 24C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_3 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 8 LEU HD1 053.96 000.55 . . 2 8 LEU HD2 062.92 001.07 . . 3 9 VAL HG1 077.14 001.58 . . 4 9 VAL HG2 063.01 000.92 . . 5 10 LEU HD1 062.95 001.13 . . 6 10 LEU HD2 057.69 000.45 . . 7 12 LEU HD1 057.93 000.82 . . 8 12 LEU HD2 065.83 001.85 . . 9 23 VAL HG1 056.53 000.58 . . 10 23 VAL HG2 054.57 000.67 . . 11 30 ILE HG2 060.61 001.02 . . 12 31 LEU HD1 044.83 001.09 . . 13 31 LEU HD2 034.77 000.31 . . 14 33 LEU HD1 059.81 000.73 . . 15 33 LEU HD2 066.09 000.87 . . 16 34 LEU HD1 057.96 000.58 . . 17 34 LEU HD2 060.99 000.81 . . 18 44 VAL HG1 087.80 001.06 . . 19 44 VAL HG2 082.77 001.73 . . 20 46 VAL HG1 063.61 000.66 . . 21 46 VAL HG2 062.52 000.91 . . 22 53 VAL HG1 097.81 001.51 . . 23 53 VAL HG2 093.05 000.60 . . 24 56 ALA HB 076.70 003.89 . . 25 58 VAL HG1 068.97 000.71 . . 26 58 VAL HG2 071.10 001.10 . . 27 61 LEU HD1 042.40 000.99 . . 28 61 LEU HD2 043.26 000.31 . . stop_ save_ save_2H_R2_pyruvate_4 _Saveframe_category T2_relaxation _Details 'temperatures 30C' loop_ _Sample_label $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_4 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 8 LEU HD1 048.34 000.72 . . 2 8 LEU HD2 057.58 000.88 . . 3 9 VAL HG1 072.11 001.16 . . 4 9 VAL HG2 057.48 000.82 . . 5 10 LEU HD1 055.36 001.75 . . 6 10 LEU HD2 048.23 001.18 . . 7 12 LEU HD1 049.71 001.41 . . 8 12 LEU HD2 056.35 001.13 . . 9 23 VAL HG1 049.69 000.85 . . 10 23 VAL HG2 047.81 001.23 . . 11 30 ILE HG2 059.45 003.12 . . 12 31 LEU HD1 038.44 001.00 . . 13 31 LEU HD2 029.84 000.64 . . 14 33 LEU HD1 053.47 000.98 . . 15 33 LEU HD2 056.90 000.96 . . 16 34 LEU HD1 051.00 001.26 . . 17 34 LEU HD2 054.11 001.34 . . 18 44 VAL HG1 078.96 001.60 . . 19 44 VAL HG2 071.54 001.34 . . 20 46 VAL HG1 055.87 000.69 . . 21 46 VAL HG2 055.91 000.24 . . 22 53 VAL HG1 085.63 001.99 . . 23 53 VAL HG2 082.14 000.55 . . 24 56 ALA HB 070.93 007.16 . . 25 58 VAL HG1 060.90 001.21 . . 26 58 VAL HG2 063.94 000.52 . . 27 61 LEU HD1 037.67 001.03 . . 28 61 LEU HD2 037.19 001.22 . . stop_ save_ save_2H_R2_glucose_1 _Saveframe_category T2_relaxation _Details 'temperatures 10C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 MET HE 002.81 001.09 . . 2 4 THR HG2 056.36 001.64 . . 3 8 LEU HD1 078.80 002.01 . . 4 8 LEU HD2 118.41 016.31 . . 5 9 VAL HG1 119.05 003.50 . . 6 9 VAL HG2 092.11 000.55 . . 7 10 LEU HD1 090.79 005.67 . . 8 10 LEU HD2 086.79 003.43 . . 9 11 ALA HB 140.53 001.26 . . 10 12 LEU HD1 080.83 003.16 . . 11 12 LEU HD2 079.48 008.59 . . 12 23 VAL HG1 078.03 001.68 . . 13 23 VAL HG2 075.76 000.56 . . 14 24 THR HG2 131.70 005.22 . . 15 25 MET HE 086.49 001.47 . . 16 30 ILE HG2 093.05 002.88 . . 17 30 ILE HD1 043.73 000.79 . . 18 32 THR HG2 101.47 001.90 . . 19 33 LEU HD1 087.50 004.03 . . 20 33 LEU HD2 086.60 004.55 . . 21 34 LEU HD1 084.56 001.84 . . 22 34 LEU HD2 069.89 005.41 . . 23 37 THR HG2 086.39 000.98 . . 24 44 VAL HG1 117.15 007.89 . . 25 44 VAL HG2 116.25 002.00 . . 26 46 VAL HG1 087.25 001.16 . . 27 46 VAL HG2 089.90 000.54 . . 28 53 VAL HG1 134.05 003.09 . . 29 53 VAL HG2 151.29 003.18 . . 30 55 ALA HB 152.49 002.67 . . 31 56 ALA HB 115.47 002.08 . . 32 58 VAL HG1 097.62 001.65 . . 33 58 VAL HG2 112.03 003.33 . . 34 61 LEU HD1 055.70 001.84 . . 35 61 LEU HD2 069.78 003.91 . . stop_ save_ save_2H_R2_glucose_2 _Saveframe_category T2_relaxation _Details 'temperatures 17C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_2 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 MET HE 004.12 001.69 . . 2 4 THR HG2 047.54 001.44 . . 3 8 LEU HD1 063.16 001.11 . . 4 8 LEU HD2 077.78 001.11 . . 5 9 VAL HG1 095.30 002.04 . . 6 9 VAL HG2 077.73 001.79 . . 7 10 LEU HD1 083.25 003.69 . . 8 10 LEU HD2 071.00 000.84 . . 9 11 ALA HB 118.30 001.97 . . 10 12 LEU HD1 068.26 001.48 . . 11 12 LEU HD2 067.98 004.22 . . 12 23 VAL HG1 063.92 001.68 . . 13 23 VAL HG2 062.18 001.42 . . 14 24 THR HG2 101.86 000.89 . . 15 25 MET HE 073.77 001.33 . . 16 30 ILE HG2 080.01 001.71 . . 17 30 ILE HD1 036.54 000.94 . . 18 32 THR HG2 086.82 003.75 . . 19 33 LEU HD1 068.77 002.17 . . 20 33 LEU HD2 076.60 001.77 . . 21 34 LEU HD1 069.48 001.25 . . 22 34 LEU HD2 068.77 003.24 . . 23 37 THR HG2 072.17 002.37 . . 24 44 VAL HG1 104.87 001.50 . . 25 44 VAL HG2 095.24 001.36 . . 26 46 VAL HG1 073.15 001.30 . . 27 46 VAL HG2 074.32 000.92 . . 28 53 VAL HG1 111.17 002.47 . . 29 53 VAL HG2 112.42 002.03 . . 30 55 ALA HB 123.47 002.53 . . 31 56 ALA HB 098.09 001.71 . . 32 58 VAL HG1 080.01 001.45 . . 33 58 VAL HG2 085.68 002.26 . . 34 61 LEU HD1 049.39 001.20 . . 35 61 LEU HD2 048.49 002.67 . . stop_ save_ save_2H_R2_glucose_3 _Saveframe_category T2_relaxation _Details 'temperatures 24C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_3 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 MET HE 004.99 001.95 . . 2 4 THR HG2 040.15 001.77 . . 3 8 LEU HD1 056.11 000.91 . . 4 8 LEU HD2 071.93 001.64 . . 5 9 VAL HG1 083.63 001.26 . . 6 9 VAL HG2 068.53 001.32 . . 7 10 LEU HD1 070.40 003.74 . . 8 10 LEU HD2 058.69 001.37 . . 9 11 ALA HB 104.20 002.15 . . 10 12 LEU HD1 056.77 001.14 . . 11 12 LEU HD2 058.09 005.94 . . 12 23 VAL HG1 054.32 001.40 . . 13 23 VAL HG2 054.00 000.80 . . 14 24 THR HG2 090.65 001.64 . . 15 25 MET HE 062.98 001.46 . . 16 30 ILE HG2 068.45 001.34 . . 17 30 ILE HD1 033.49 000.60 . . 18 32 THR HG2 074.67 002.91 . . 19 33 LEU HD1 062.52 001.83 . . 20 33 LEU HD2 067.62 000.69 . . 21 34 LEU HD1 060.29 001.19 . . 22 34 LEU HD2 058.34 001.81 . . 23 37 THR HG2 062.01 001.55 . . 24 44 VAL HG1 090.61 001.63 . . 25 44 VAL HG2 082.59 001.07 . . 26 46 VAL HG1 065.03 001.26 . . 27 46 VAL HG2 063.42 001.00 . . 28 53 VAL HG1 098.78 001.12 . . 29 53 VAL HG2 095.90 001.79 . . 30 55 ALA HB 107.78 000.91 . . 31 56 ALA HB 083.81 001.86 . . 32 58 VAL HG1 069.81 001.91 . . 33 58 VAL HG2 077.58 000.84 . . 34 61 LEU HD1 043.30 001.49 . . 35 61 LEU HD2 041.46 003.10 . . stop_ save_ save_2H_R2_glucose_4 _Saveframe_category T2_relaxation _Details 'temperatures 30C' loop_ _Sample_label $glucose_sample stop_ _Sample_conditions_label $glucose_sample_condition_4 _Spectrometer_frequency_1H 600 _T2_coherence_type Dx _T2_value_units s-1 _Mol_system_component_name 'unit 1' _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 MET HE 004.51 001.52 . . 2 4 THR HG2 034.99 001.14 . . 3 8 LEU HD1 048.27 000.76 . . 4 8 LEU HD2 061.94 001.70 . . 5 9 VAL HG1 073.99 000.91 . . 6 9 VAL HG2 060.31 000.57 . . 7 10 LEU HD1 062.52 002.42 . . 8 10 LEU HD2 050.79 001.30 . . 9 11 ALA HB 095.50 001.85 . . 10 12 LEU HD1 052.25 000.30 . . 11 12 LEU HD2 050.57 004.26 . . 12 23 VAL HG1 048.84 000.63 . . 13 23 VAL HG2 047.37 000.31 . . 14 24 THR HG2 080.78 000.95 . . 15 25 MET HE 057.34 001.38 . . 16 30 ILE HG2 061.56 001.16 . . 17 30 ILE HD1 028.77 000.34 . . 18 32 THR HG2 067.15 002.33 . . 19 33 LEU HD1 054.25 002.02 . . 20 33 LEU HD2 059.72 000.55 . . 21 34 LEU HD1 053.95 000.70 . . 22 34 LEU HD2 052.04 002.24 . . 23 37 THR HG2 056.10 001.50 . . 24 44 VAL HG1 078.99 001.07 . . 25 44 VAL HG2 073.80 000.95 . . 26 46 VAL HG1 057.69 000.64 . . 27 46 VAL HG2 058.37 000.59 . . 28 53 VAL HG1 086.69 001.10 . . 29 53 VAL HG2 087.60 001.16 . . 30 55 ALA HB 096.38 000.64 . . 31 56 ALA HB 076.18 001.06 . . 32 58 VAL HG1 063.38 000.43 . . 33 58 VAL HG2 069.42 001.28 . . 34 61 LEU HD1 039.47 000.65 . . 35 61 LEU HD2 039.33 001.29 . . stop_ save_ save_S2_taue_pyruvate1 _Saveframe_category S2_parameters _Details 'temperatures 10C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_1 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.608 0.018 027.90 000.60 . . . . . . . . . . 8 LEU HD2 . 0.705 0.021 049.40 001.22 . . . . . . . . . . 9 VAL HG1 . 0.816 0.025 090.30 002.50 . . . . . . . . . . 9 VAL HG2 . 0.743 0.025 029.80 001.20 . . . . . . . . . . 10 LEU HD1 . 0.674 0.031 059.70 002.05 . . . . . . . . . . 10 LEU HD2 . 0.598 0.018 048.00 000.82 . . . . . . . . . . 12 LEU HD1 . 0.669 0.025 027.40 000.58 . . . . . . . . . . 12 LEU HD2 . 0.715 0.051 053.80 000.97 . . . . . . . . . . 23 VAL HG1 . 0.291 0.026 111.40 002.16 . . . . . . . . . . 23 VAL HG2 . 0.310 0.021 103.80 002.86 . . . . . . . . . . 30 ILE HG2 . 0.842 0.052 029.70 002.86 . . . . . . . . . . 31 LEU HD1 . 0.301 0.027 088.50 001.38 . . . . . . . . . . 31 LEU HD2 . 0.332 0.014 043.00 000.95 . . . . . . . . . . 33 LEU HD1 . 0.706 0.015 031.60 001.12 . . . . . . . . . . 33 LEU HD2 . 0.774 0.023 035.10 000.68 . . . . . . . . . . 34 LEU HD1 . 0.625 0.021 046.60 000.78 . . . . . . . . . . 34 LEU HD2 . 0.651 0.036 052.70 001.61 . . . . . . . . . . 44 VAL HG1 . 0.841 0.037 095.00 001.81 . . . . . . . . . . 44 VAL HG2 . 0.892 0.012 068.10 001.42 . . . . . . . . . . 46 VAL HG1 . 0.612 0.014 064.60 000.77 . . . . . . . . . . 46 VAL HG2 . 0.618 0.009 058.10 000.91 . . . . . . . . . . 53 VAL HG1 . 0.872 0.034 127.10 004.80 . . . . . . . . . . 53 VAL HG2 . 0.701 0.035 124.70 002.58 . . . . . . . . . . 56 ALA HB . 1.012 0.079 054.70 005.63 . . . . . . . . . . 58 VAL HG1 . 0.712 0.028 060.40 000.85 . . . . . . . . . . 58 VAL HG2 . 0.808 0.031 065.90 001.21 . . . . . . . . . . 61 LEU HD1 . 0.434 0.009 033.00 000.66 . . . . . . . . . . 61 LEU HD2 . 0.420 0.012 041.20 000.97 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_pyruvate2 _Saveframe_category S2_parameters _Details 'temperatures 17C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_2 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.667 0.011 022.80 000.91 . . . . . . . . . . 8 LEU HD2 . 0.717 0.015 046.00 001.01 . . . . . . . . . . 9 VAL HG1 . 0.807 0.032 082.00 001.16 . . . . . . . . . . 9 VAL HG2 . 0.802 0.016 025.70 001.01 . . . . . . . . . . 10 LEU HD1 . 0.670 0.030 051.80 000.81 . . . . . . . . . . 10 LEU HD2 . 0.633 0.009 043.90 000.55 . . . . . . . . . . 12 LEU HD1 . 0.715 0.012 022.60 000.61 . . . . . . . . . . 12 LEU HD2 . 0.732 0.024 047.30 001.27 . . . . . . . . . . 23 VAL HG1 . 0.355 0.017 098.10 001.95 . . . . . . . . . . 23 VAL HG2 . 0.375 0.007 092.10 000.96 . . . . . . . . . . 30 ILE HG2 . 0.836 0.035 023.30 001.75 . . . . . . . . . . 31 LEU HD1 . 0.327 0.010 072.80 000.79 . . . . . . . . . . 31 LEU HD2 . 0.336 0.008 038.30 000.53 . . . . . . . . . . 33 LEU HD1 . 0.753 0.028 026.80 001.31 . . . . . . . . . . 33 LEU HD2 . 0.764 0.014 030.10 000.69 . . . . . . . . . . 34 LEU HD1 . 0.668 0.014 040.50 000.68 . . . . . . . . . . 34 LEU HD2 . 0.627 0.011 046.40 001.22 . . . . . . . . . . 44 VAL HG1 . 0.913 0.026 077.00 001.30 . . . . . . . . . . 44 VAL HG2 . 0.921 0.025 062.50 001.63 . . . . . . . . . . 46 VAL HG1 . 0.659 0.010 058.30 000.81 . . . . . . . . . . 46 VAL HG2 . 0.657 0.011 052.00 001.21 . . . . . . . . . . 53 VAL HG1 . 0.880 0.024 109.30 002.46 . . . . . . . . . . 53 VAL HG2 . 0.835 0.029 107.50 004.18 . . . . . . . . . . 56 ALA HB . 0.988 0.068 055.50 012.63 . . . . . . . . . . 58 VAL HG1 . 0.752 0.027 052.10 000.86 . . . . . . . . . . 58 VAL HG2 . 0.796 0.027 056.10 001.33 . . . . . . . . . . 61 LEU HD1 . 0.467 0.007 029.30 000.65 . . . . . . . . . . 61 LEU HD2 . 0.464 0.016 035.90 000.77 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_pyruvate3 _Saveframe_category S2_parameters _Details 'temperatures 24C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_3 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.612 0.009 023.90 000.83 . . . . . . . . . . 8 LEU HD2 . 0.651 0.017 040.30 000.90 . . . . . . . . . . 9 VAL HG1 . 0.677 0.026 073.70 002.14 . . . . . . . . . . 9 VAL HG2 . 0.726 0.015 026.30 000.90 . . . . . . . . . . 10 LEU HD1 . 0.622 0.020 045.90 001.09 . . . . . . . . . . 10 LEU HD2 . 0.581 0.008 039.70 000.71 . . . . . . . . . . 12 LEU HD1 . 0.682 0.014 021.20 000.63 . . . . . . . . . . 12 LEU HD2 . 0.668 0.029 044.90 001.45 . . . . . . . . . . 23 VAL HG1 . 0.321 0.013 084.90 001.17 . . . . . . . . . . 23 VAL HG2 . 0.321 0.014 079.70 001.44 . . . . . . . . . . 30 ILE HG2 . 0.675 0.020 029.50 001.74 . . . . . . . . . . 31 LEU HD1 . 0.287 0.018 060.60 000.88 . . . . . . . . . . 31 LEU HD2 . 0.294 0.005 033.50 000.35 . . . . . . . . . . 33 LEU HD1 . 0.678 0.012 026.90 000.72 . . . . . . . . . . 33 LEU HD2 . 0.753 0.017 029.20 001.31 . . . . . . . . . . 34 LEU HD1 . 0.605 0.010 035.90 000.55 . . . . . . . . . . 34 LEU HD2 . 0.624 0.014 040.30 000.96 . . . . . . . . . . 44 VAL HG1 . 0.873 0.019 065.20 001.72 . . . . . . . . . . 44 VAL HG2 . 0.819 0.032 061.80 001.97 . . . . . . . . . . 46 VAL HG1 . 0.581 0.011 055.30 001.23 . . . . . . . . . . 46 VAL HG2 . 0.602 0.018 048.50 001.46 . . . . . . . . . . 53 VAL HG1 . 0.857 0.026 096.60 003.19 . . . . . . . . . . 53 VAL HG2 . 0.806 0.013 093.00 001.62 . . . . . . . . . . 56 ALA HB . 0.798 0.068 049.20 008.14 . . . . . . . . . . 58 VAL HG1 . 0.694 0.014 048.30 001.27 . . . . . . . . . . 58 VAL HG2 . 0.714 0.019 050.20 001.09 . . . . . . . . . . 61 LEU HD1 . 0.428 0.015 028.30 000.72 . . . . . . . . . . 61 LEU HD2 . 0.414 0.006 033.30 000.61 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_pyruvate4 _Saveframe_category S2_parameters _Details 'temperatures 30C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_4 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.628 0.014 019.30 000.98 . . . . . . . . . . 8 LEU HD2 . 0.654 0.017 039.50 000.99 . . . . . . . . . . 9 VAL HG1 . 0.755 0.022 061.70 001.57 . . . . . . . . . . 9 VAL HG2 . 0.761 0.017 020.90 001.23 . . . . . . . . . . 10 LEU HD1 . 0.595 0.038 043.50 002.08 . . . . . . . . . . 10 LEU HD2 . 0.541 0.022 033.70 000.94 . . . . . . . . . . 12 LEU HD1 . 0.645 0.028 020.10 001.29 . . . . . . . . . . 12 LEU HD2 . 0.637 0.022 039.10 001.43 . . . . . . . . . . 23 VAL HG1 . 0.294 0.023 078.30 001.87 . . . . . . . . . . 23 VAL HG2 . 0.286 0.027 074.80 001.98 . . . . . . . . . . 30 ILE HG2 . 0.769 0.067 024.80 002.57 . . . . . . . . . . 31 LEU HD1 . 0.281 0.020 051.20 001.25 . . . . . . . . . . 31 LEU HD2 . 0.274 0.011 030.20 000.64 . . . . . . . . . . 33 LEU HD1 . 0.683 0.021 023.60 001.72 . . . . . . . . . . 33 LEU HD2 . 0.720 0.020 026.40 000.89 . . . . . . . . . . 34 LEU HD1 . 0.597 0.025 031.70 001.21 . . . . . . . . . . 34 LEU HD2 . 0.634 0.027 033.60 001.65 . . . . . . . . . . 44 VAL HG1 . 0.897 0.032 056.10 001.66 . . . . . . . . . . 44 VAL HG2 . 0.790 0.030 054.00 001.86 . . . . . . . . . . 46 VAL HG1 . 0.560 0.013 050.80 000.81 . . . . . . . . . . 46 VAL HG2 . 0.599 0.008 044.30 000.90 . . . . . . . . . . 53 VAL HG1 . 0.822 0.043 087.80 004.93 . . . . . . . . . . 53 VAL HG2 . 0.774 0.021 086.20 003.10 . . . . . . . . . . 56 ALA HB . 0.798 0.128 051.00 006.56 . . . . . . . . . . 58 VAL HG1 . 0.676 0.028 044.60 002.33 . . . . . . . . . . 58 VAL HG2 . 0.748 0.013 040.50 001.50 . . . . . . . . . . 61 LEU HD1 . 0.434 0.021 024.00 001.46 . . . . . . . . . . 61 LEU HD2 . 0.393 0.026 029.60 001.64 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_glucose1 _Saveframe_category S2_parameters _Details 'temperatures 10C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $glucose_sample_condition_1 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.668 0.023 026.20 000.74 . . . . . . . . . . 8 LEU HD2 . 0.965 0.186 051.80 004.87 . . . . . . . . . . 9 VAL HG1 . 0.839 0.036 088.50 001.21 . . . . . . . . . . 9 VAL HG2 . 0.788 0.005 029.00 000.64 . . . . . . . . . . 10 LEU HD1 . 0.671 0.074 057.10 008.63 . . . . . . . . . . 10 LEU HD2 . 0.654 0.037 051.00 001.48 . . . . . . . . . . 11 ALA HB . 0.887 0.020 135.60 004.33 . . . . . . . . . . 12 LEU HD1 . 0.685 0.032 027.00 001.42 . . . . . . . . . . 12 LEU HD2 . 0.547 0.101 060.10 003.66 . . . . . . . . . . 23 VAL HG1 . 0.342 0.019 110.10 001.91 . . . . . . . . . . 23 VAL HG2 . 0.351 0.007 101.70 000.61 . . . . . . . . . . 24 THR HG2 . 0.966 0.056 088.60 002.40 . . . . . . . . . . 25 MET HE . 0.802 0.015 010.20 000.81 . . . . . . . . . . 30 ILE HG2 . 0.778 0.030 034.20 001.33 . . . . . . . . . . 30 ILE HD1 . 0.295 0.008 033.60 000.37 . . . . . . . . . . 32 THR HG2 . 0.693 0.025 079.90 002.91 . . . . . . . . . . 33 LEU HD1 . 0.738 0.044 030.30 001.04 . . . . . . . . . . 33 LEU HD2 . 0.690 0.053 040.90 002.03 . . . . . . . . . . 34 LEU HD1 . 0.643 0.019 048.00 001.42 . . . . . . . . . . 34 LEU HD2 . 0.462 0.054 057.50 003.62 . . . . . . . . . . 37 THR HG2 . 0.632 0.011 056.00 000.51 . . . . . . . . . . 44 VAL HG1 . 0.813 0.086 090.40 002.59 . . . . . . . . . . 44 VAL HG2 . 0.862 0.023 074.40 002.37 . . . . . . . . . . 46 VAL HG1 . 0.599 0.012 067.00 001.44 . . . . . . . . . . 46 VAL HG2 . 0.653 0.006 059.70 000.89 . . . . . . . . . . 53 VAL HG1 . 0.871 0.034 121.60 001.41 . . . . . . . . . . 53 VAL HG2 . 0.976 0.033 141.80 003.82 . . . . . . . . . . 55 ALA HB . 0.926 0.033 159.20 005.98 . . . . . . . . . . 56 ALA HB . 0.868 0.026 070.70 002.05 . . . . . . . . . . 58 VAL HG1 . 0.737 0.018 057.80 001.43 . . . . . . . . . . 58 VAL HG2 . 0.832 0.033 071.10 001.26 . . . . . . . . . . 61 LEU HD1 . 0.412 0.020 033.70 000.55 . . . . . . . . . . 61 LEU HD2 . 0.522 0.041 041.30 002.16 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_glucose2 _Saveframe_category S2_parameters _Details 'temperatures 17C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_2 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.625 0.018 022.60 001.50 . . . . . . . . . . 8 LEU HD2 . 0.702 0.018 044.10 001.73 . . . . . . . . . . 9 VAL HG1 . 0.763 0.028 077.60 002.17 . . . . . . . . . . 9 VAL HG2 . 0.782 0.019 025.60 000.85 . . . . . . . . . . 10 LEU HD1 . 0.703 0.058 058.60 005.28 . . . . . . . . . . 10 LEU HD2 . 0.634 0.012 041.40 000.99 . . . . . . . . . . 11 ALA HB . 0.889 0.028 112.70 002.94 . . . . . . . . . . 12 LEU HD1 . 0.688 0.019 022.00 001.43 . . . . . . . . . . 12 LEU HD2 . 0.562 0.065 049.70 005.03 . . . . . . . . . . 23 VAL HG1 . 0.311 0.024 094.40 001.98 . . . . . . . . . . 23 VAL HG2 . 0.309 0.020 090.20 001.41 . . . . . . . . . . 24 THR HG2 . 0.870 0.013 071.00 001.24 . . . . . . . . . . 25 MET HE . 0.805 0.017 009.60 001.16 . . . . . . . . . . 30 ILE HG2 . 0.793 0.022 029.20 001.17 . . . . . . . . . . 30 ILE HD1 . 0.269 0.013 032.80 000.97 . . . . . . . . . . 32 THR HG2 . 0.700 0.056 068.80 003.56 . . . . . . . . . . 33 LEU HD1 . 0.665 0.031 028.50 002.50 . . . . . . . . . . 33 LEU HD2 . 0.743 0.026 031.40 001.59 . . . . . . . . . . 34 LEU HD1 . 0.629 0.016 038.60 001.41 . . . . . . . . . . 34 LEU HD2 . 0.586 0.045 046.20 005.66 . . . . . . . . . . 37 THR HG2 . 0.609 0.031 050.10 001.57 . . . . . . . . . . 44 VAL HG1 . 0.881 0.021 076.70 001.78 . . . . . . . . . . 44 VAL HG2 . 0.828 0.020 062.40 002.05 . . . . . . . . . . 46 VAL HG1 . 0.583 0.015 058.50 001.16 . . . . . . . . . . 46 VAL HG2 . 0.617 0.013 054.10 001.22 . . . . . . . . . . 53 VAL HG1 . 0.815 0.034 109.60 001.88 . . . . . . . . . . 53 VAL HG2 . 0.830 0.025 109.80 001.79 . . . . . . . . . . 55 ALA HB . 0.888 0.033 127.80 002.87 . . . . . . . . . . 56 ALA HB . 0.878 0.025 058.60 001.03 . . . . . . . . . . 58 VAL HG1 . 0.695 0.019 051.60 000.84 . . . . . . . . . . 58 VAL HG2 . 0.734 0.028 058.00 001.50 . . . . . . . . . . 61 LEU HD1 . 0.430 0.017 030.50 000.90 . . . . . . . . . . 61 LEU HD2 . 0.395 0.034 036.00 001.47 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_glucose3 _Saveframe_category S2_parameters _Details 'temperatures 24C in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_3 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.629 0.016 021.00 000.70 . . . . . . . . . . 8 LEU HD2 . 0.752 0.035 038.60 004.00 . . . . . . . . . . 9 VAL HG1 . 0.757 0.020 069.40 001.10 . . . . . . . . . . 9 VAL HG2 . 0.776 0.017 024.60 000.75 . . . . . . . . . . 10 LEU HD1 . 0.695 0.070 046.00 006.05 . . . . . . . . . . 10 LEU HD2 . 0.572 0.022 039.00 001.41 . . . . . . . . . . 11 ALA HB . 0.910 0.034 095.70 000.87 . . . . . . . . . . 12 LEU HD1 . 0.636 0.017 021.40 001.00 . . . . . . . . . . 12 LEU HD2 . 0.542 0.103 043.50 004.62 . . . . . . . . . . 23 VAL HG1 . 0.282 0.023 083.70 001.42 . . . . . . . . . . 23 VAL HG2 . 0.301 0.013 079.20 000.82 . . . . . . . . . . 24 THR HG2 . 0.890 0.026 061.70 001.46 . . . . . . . . . . 25 MET HE . 0.776 0.021 009.80 000.84 . . . . . . . . . . 30 ILE HG2 . 0.760 0.021 027.60 001.12 . . . . . . . . . . 30 ILE HD1 . 0.291 0.010 028.30 000.87 . . . . . . . . . . 32 THR HG2 . 0.677 0.052 060.90 003.24 . . . . . . . . . . 33 LEU HD1 . 0.708 0.030 022.10 001.81 . . . . . . . . . . 33 LEU HD2 . 0.740 0.013 029.30 001.07 . . . . . . . . . . 34 LEU HD1 . 0.613 0.017 035.30 000.71 . . . . . . . . . . 34 LEU HD2 . 0.570 0.029 038.60 002.75 . . . . . . . . . . 37 THR HG2 . 0.569 0.025 048.40 001.64 . . . . . . . . . . 44 VAL HG1 . 0.883 0.026 063.00 001.20 . . . . . . . . . . 44 VAL HG2 . 0.796 0.018 058.70 001.66 . . . . . . . . . . 46 VAL HG1 . 0.582 0.017 054.00 000.77 . . . . . . . . . . 46 VAL HG2 . 0.593 0.016 047.50 000.89 . . . . . . . . . . 53 VAL HG1 . 0.836 0.018 095.40 000.88 . . . . . . . . . . 53 VAL HG2 . 0.797 0.027 095.20 002.13 . . . . . . . . . . 55 ALA HB . 0.878 0.016 112.50 002.00 . . . . . . . . . . 56 ALA HB . 0.852 0.032 050.70 000.96 . . . . . . . . . . 58 VAL HG1 . 0.684 0.030 046.40 001.14 . . . . . . . . . . 58 VAL HG2 . 0.773 0.013 049.60 001.00 . . . . . . . . . . 61 LEU HD1 . 0.423 0.024 028.10 000.66 . . . . . . . . . . 61 LEU HD2 . 0.372 0.048 033.20 001.83 . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_taue_glucose4 _Saveframe_category S2_parameters _Details 'temperatures 30C (in this particular order)' loop_ _Sample_label $pyruvate_sample $pyruvate_sample stop_ _Sample_conditions_label $pyruvate_sample_condition_4 _Mol_system_component_name 'unit 1' _Tau_e_value_units ps _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 8 LEU HD1 . 0.575 0.016 021.70 001.05 . . . . . . . . . . 8 LEU HD2 . 0.675 0.035 039.80 002.17 . . . . . . . . . . 9 VAL HG1 . 0.733 0.017 061.90 001.22 . . . . . . . . . . 9 VAL HG2 . 0.727 0.008 026.10 000.37 . . . . . . . . . . 10 LEU HD1 . 0.679 0.054 040.70 004.92 . . . . . . . . . . 10 LEU HD2 . 0.538 0.024 035.00 001.19 . . . . . . . . . . 11 ALA HB . 0.909 0.034 089.50 001.28 . . . . . . . . . . 12 LEU HD1 . 0.643 0.006 019.90 000.72 . . . . . . . . . . 12 LEU HD2 . 0.503 0.084 040.50 003.22 . . . . . . . . . . 23 VAL HG1 . 0.264 0.013 077.80 001.23 . . . . . . . . . . 23 VAL HG2 . 0.271 0.007 072.70 000.68 . . . . . . . . . . 24 THR HG2 . 0.873 0.020 054.80 002.09 . . . . . . . . . . 25 MET HE . 0.776 0.023 009.20 000.81 . . . . . . . . . . 30 ILE HG2 . 0.743 0.020 026.40 000.74 . . . . . . . . . . 30 ILE HD1 . 0.258 0.006 027.20 000.34 . . . . . . . . . . 32 THR HG2 . 0.669 0.047 055.10 002.35 . . . . . . . . . . 33 LEU HD1 . 0.633 0.039 027.00 002.41 . . . . . . . . . . 33 LEU HD2 . 0.708 0.012 027.90 001.12 . . . . . . . . . . 34 LEU HD1 . 0.608 0.012 030.60 000.61 . . . . . . . . . . 34 LEU HD2 . 0.543 0.037 037.40 001.45 . . . . . . . . . . 37 THR HG2 . 0.560 0.027 045.10 001.05 . . . . . . . . . . 44 VAL HG1 . 0.829 0.021 058.00 001.57 . . . . . . . . . . 44 VAL HG2 . 0.775 0.018 053.80 000.98 . . . . . . . . . . 46 VAL HG1 . 0.548 0.011 051.30 000.90 . . . . . . . . . . 46 VAL HG2 . 0.596 0.011 044.60 000.53 . . . . . . . . . . 53 VAL HG1 . 0.803 0.020 084.20 000.83 . . . . . . . . . . 53 VAL HG2 . 0.801 0.021 087.20 001.79 . . . . . . . . . . 55 ALA HB . 0.850 0.014 103.00 001.76 . . . . . . . . . . 56 ALA HB . 0.852 0.021 046.10 000.88 . . . . . . . . . . 58 VAL HG1 . 0.686 0.009 041.70 000.81 . . . . . . . . . . 58 VAL HG2 . 0.768 0.022 043.10 001.15 . . . . . . . . . . 61 LEU HD1 . 0.436 0.012 023.50 000.59 . . . . . . . . . . 61 LEU HD2 . 0.427 0.026 024.70 002.86 . . . . . . . . . . stop_ _Tau_s_value_units . save_