data_15408 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR-detected conformational exchange observed in a computationally designed variant of protein Gb1 ; _BMRB_accession_number 15408 _BMRB_flat_file_name bmr15408.str _Entry_type new _Submission_date 2007-07-29 _Accession_date 2007-07-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'entry includes chemical shift, hydrogen exchange, T1, T2 and Rex data' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Crowhurst Karin A. . 2 Mayo Stephen L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 H_exchange_protection_factors 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "13C chemical shifts" 241 "15N chemical shifts" 61 "T1 relaxation values" 54 "T2 relaxation values" 55 "H exchange protection factors" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-18 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'NMR-detected conformational exchange observed in a computationally designed variant of protein Gb1' _Citation_status published _Citation_type journal _PubMed_ID 18586670 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Crowhurst Karin A. . 2 Mayo Stephen L. . stop_ _Journal_abbreviation 'Protein Eng. Des. Sel.' _Journal_name_full 'Protein Engineering Design and Selection' _Journal_volume 21 _Journal_issue 9 _Page_first 577 _Page_last 587 _Year 2008 loop_ _Keyword 'computational protein design' mutant 'protein Gb1' ORBIT 'side chain packing' 'protein stability' 'backbone dynamics' '15N relaxation' 'reduced spectral density mapping' 'conformational exchange' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name delta1.5 loop_ _Mol_system_component_name _Mol_label delta1.5 $delta1.5 stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_delta1.5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common delta1.5 _Molecular_mass 6342 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; MTTFKLIINGKTLKGETTTE AVDAATAEKVLKQYINDNGI DGEWTYDDATKTWTVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 THR 3 2 THR 4 3 PHE 5 4 LYS 6 5 LEU 7 6 ILE 8 7 ILE 9 8 ASN 10 9 GLY 11 10 LYS 12 11 THR 13 12 LEU 14 13 LYS 15 14 GLY 16 15 GLU 17 16 THR 18 17 THR 19 18 THR 20 19 GLU 21 20 ALA 22 21 VAL 23 22 ASP 24 23 ALA 25 24 ALA 26 25 THR 27 26 ALA 28 27 GLU 29 28 LYS 30 29 VAL 31 30 LEU 32 31 LYS 33 32 GLN 34 33 TYR 35 34 ILE 36 35 ASN 37 36 ASP 38 37 ASN 39 38 GLY 40 39 ILE 41 40 ASP 42 41 GLY 43 42 GLU 44 43 TRP 45 44 THR 46 45 TYR 47 46 ASP 48 47 ASP 49 48 ALA 50 49 THR 51 50 LYS 52 51 THR 53 52 TRP 54 53 THR 55 54 VAL 56 55 THR 57 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1FCL "Delta1.5: A Computationally Designed Core Variant Of The B1 Domain Of Streptococcal Protein G" 98.25 56 100.00 100.00 3.34e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $delta1.5 . . . . . . 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 $delta1.5 'recombinant technology' . Escherichia coli . pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $delta1.5 1.5 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' DSS 0.2 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $delta1.5 2.2 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' DSS 0.2 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $delta1.5 2.6 mM [U-15N] 'sodium phosphate' 50 mM 'natural abundance' DSS 0.2 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $delta1.5 2.6 mM '[U-15N; U-2H]' 'sodium phosphate' 50 mM 'natural abundance' DSS 0.2 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 1995 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1995 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ save_ save_CurveFit _Saveframe_category software _Name CurveFit _Version 1998 loop_ _Vendor _Address _Electronic_address 'Palmer III' . . stop_ loop_ _Task 'data analysis' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCC-TOCSY-NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY-NNH' _Sample_label $sample_1 save_ save_3D_CCC-TOCSY_NNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY_NNH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_CLEANEX-PM_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CLEANEX-PM' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_nz_cross-correlation_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D nz cross-correlation' _Sample_label $sample_4 save_ save_2D_nxy_cross-correlation_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D nxy cross-correlation' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298.15 . K pH 6 . pH pressure 1 . atm 'ionic strength' 0.3 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298.15 . C pH* 6.3 . pH pressure 1 . atm 'ionic strength' 0.3 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCC-TOCSY-NNH' '3D CCC-TOCSY_NNH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name delta1.5 loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 1 MET HA H 4.048 0.015 1 2 0 1 MET HB2 H 2.586 0.015 1 3 0 1 MET HB3 H 2.613 0.015 1 4 0 1 MET HG2 H 2.023 0.015 1 5 0 1 MET HG3 H 2.124 0.015 1 6 0 1 MET CA C 55.057 0.15 1 7 0 1 MET CB C 33.315 0.15 1 8 0 1 MET CG C 33.513 0.15 1 9 1 2 THR H H 8.544 0.015 1 10 1 2 THR HA H 4.420 0.015 1 11 1 2 THR HB H 3.950 0.015 1 12 1 2 THR HG2 H 0.524 0.015 1 13 1 2 THR C C 171.977 0.15 1 14 1 2 THR CA C 62.279 0.15 1 15 1 2 THR CB C 71.540 0.15 1 16 1 2 THR CG2 C 21.407 0.15 1 17 1 2 THR N N 120.545 0.05 1 18 2 3 THR H H 8.327 0.015 1 19 2 3 THR HA H 4.734 0.015 1 20 2 3 THR HB H 3.880 0.015 1 21 2 3 THR HG2 H 1.143 0.015 1 22 2 3 THR CA C 63.247 0.15 1 23 2 3 THR CB C 68.997 0.15 1 24 2 3 THR CG2 C 21.757 0.15 1 25 2 3 THR N N 121.947 0.05 1 26 3 4 PHE H H 9.412 0.015 1 27 3 4 PHE HA H 5.251 0.015 1 28 3 4 PHE HB2 H 2.849 0.015 2 29 3 4 PHE HB3 H 3.300 0.015 2 30 3 4 PHE HD1 H 7.262 0.015 1 31 3 4 PHE HE1 H 7.326 0.015 1 32 3 4 PHE HZ H 7.085 0.015 1 33 3 4 PHE C C 174.229 0.15 1 34 3 4 PHE CA C 57.125 0.15 1 35 3 4 PHE CB C 42.855 0.15 1 36 3 4 PHE CD1 C 133.157 0.15 1 37 3 4 PHE CE1 C 131.029 0.15 1 38 3 4 PHE CZ C 128.390 0.15 1 39 3 4 PHE N N 127.557 0.05 1 40 4 5 LYS H H 8.795 0.015 1 41 4 5 LYS HA H 5.158 0.015 1 42 4 5 LYS HB2 H 1.861 0.015 2 43 4 5 LYS HB3 H 2.075 0.015 2 44 4 5 LYS HD2 H 1.618 0.015 2 45 4 5 LYS HE2 H 2.838 0.015 2 46 4 5 LYS HE3 H 2.866 0.015 2 47 4 5 LYS HG2 H 1.383 0.015 2 48 4 5 LYS HG3 H 1.459 0.015 2 49 4 5 LYS C C 173.297 0.15 1 50 4 5 LYS CA C 54.948 0.15 1 51 4 5 LYS CB C 35.595 0.15 1 52 4 5 LYS CD C 29.006 0.15 1 53 4 5 LYS CE C 41.988 0.15 1 54 4 5 LYS CG C 25.723 0.15 1 55 4 5 LYS N N 121.877 0.05 1 56 5 6 LEU H H 8.900 0.015 1 57 5 6 LEU HA H 5.600 0.015 1 58 5 6 LEU HB2 H 1.444 0.015 2 59 5 6 LEU HB3 H 1.699 0.015 2 60 5 6 LEU HD1 H 0.653 0.015 4 61 5 6 LEU HD2 H 0.789 0.015 4 62 5 6 LEU HG H 1.225 0.015 1 63 5 6 LEU CA C 52.967 0.15 1 64 5 6 LEU CB C 46.462 0.15 1 65 5 6 LEU CD1 C 25.053 0.15 2 66 5 6 LEU CD2 C 25.038 0.15 2 67 5 6 LEU CG C 27.711 0.15 1 68 5 6 LEU N N 125.153 0.05 1 69 6 7 ILE H H 9.412 0.015 1 70 6 7 ILE HA H 4.358 0.015 1 71 6 7 ILE HB H 2.055 0.015 1 72 6 7 ILE HD1 H 0.804 0.015 1 73 6 7 ILE HG12 H 1.120 0.015 9 74 6 7 ILE HG13 H 1.482 0.015 9 75 6 7 ILE HG2 H 0.860 0.015 1 76 6 7 ILE C C 174.539 0.15 1 77 6 7 ILE CA C 60.795 0.15 1 78 6 7 ILE CB C 38.341 0.15 1 79 6 7 ILE CD1 C 12.984 0.15 1 80 6 7 ILE CG1 C 27.625 0.15 2 81 6 7 ILE CG2 C 17.185 0.15 2 82 6 7 ILE N N 127.569 0.05 1 83 7 8 ILE H H 8.843 0.015 1 84 7 8 ILE HA H 4.143 0.015 1 85 7 8 ILE HB H 1.585 0.015 1 86 7 8 ILE HD1 H 0.772 0.015 1 87 7 8 ILE HG12 H 0.679 0.015 9 88 7 8 ILE HG13 H 1.410 0.015 9 89 7 8 ILE HG2 H 0.703 0.015 1 90 7 8 ILE C C 174.927 0.15 1 91 7 8 ILE CA C 60.980 0.15 1 92 7 8 ILE CB C 39.285 0.15 1 93 7 8 ILE CD1 C 14.890 0.15 1 94 7 8 ILE CG1 C 28.123 0.15 2 95 7 8 ILE CG2 C 18.316 0.15 2 96 7 8 ILE N N 126.401 0.05 1 97 8 9 ASN H H 9.097 0.015 1 98 8 9 ASN HA H 5.347 0.015 1 99 8 9 ASN HB2 H 2.581 0.015 2 100 8 9 ASN HB3 H 3.032 0.015 2 101 8 9 ASN HD21 H 6.842 0.015 2 102 8 9 ASN HD22 H 7.216 0.015 2 103 8 9 ASN C C 175.782 0.15 1 104 8 9 ASN CA C 50.970 0.15 1 105 8 9 ASN CB C 37.783 0.15 1 106 8 9 ASN N N 129.326 0.05 1 107 8 9 ASN ND2 N 111.333 0.05 1 108 9 10 GLY H H 7.913 0.015 1 109 9 10 GLY HA2 H 4.099 0.015 2 110 9 10 GLY HA3 H 4.506 0.015 2 111 9 10 GLY C C 173.608 0.15 1 112 9 10 GLY CA C 44.584 0.15 1 113 9 10 GLY N N 110.389 0.05 1 114 10 11 LYS H H 9.449 0.015 1 115 10 11 LYS HA H 4.085 0.015 1 116 10 11 LYS HB2 H 1.819 0.015 2 117 10 11 LYS HD2 H 1.681 0.015 2 118 10 11 LYS HE2 H 2.980 0.015 2 119 10 11 LYS HG2 H 1.464 0.015 2 120 10 11 LYS C C 179.042 0.15 1 121 10 11 LYS CA C 59.164 0.15 1 122 10 11 LYS CB C 32.598 0.15 1 123 10 11 LYS CD C 28.978 0.15 1 124 10 11 LYS CE C 42.160 0.15 1 125 10 11 LYS CG C 25.611 0.15 1 126 10 11 LYS N N 120.938 0.05 1 127 11 12 THR H H 8.893 0.015 1 128 11 12 THR HA H 4.372 0.015 1 129 11 12 THR HB H 4.198 0.015 1 130 11 12 THR HG2 H 1.171 0.015 1 131 11 12 THR C C 173.841 0.15 1 132 11 12 THR CA C 62.078 0.15 1 133 11 12 THR CB C 69.889 0.15 1 134 11 12 THR CG2 C 21.884 0.15 1 135 11 12 THR N N 109.149 0.05 1 136 12 13 LEU H H 7.591 0.015 1 137 12 13 LEU HA H 4.445 0.015 1 138 12 13 LEU HB2 H 1.423 0.015 2 139 12 13 LEU HB3 H 1.638 0.015 2 140 12 13 LEU HD1 H 0.882 0.015 4 141 12 13 LEU HD2 H 0.789 0.015 4 142 12 13 LEU HG H 1.383 0.015 1 143 12 13 LEU C C 173.530 0.15 1 144 12 13 LEU CA C 55.147 0.15 1 145 12 13 LEU CB C 43.474 0.15 1 146 12 13 LEU CD1 C 23.861 0.15 2 147 12 13 LEU CD2 C 24.909 0.15 2 148 12 13 LEU CG C 27.405 0.15 1 149 12 13 LEU N N 125.676 0.05 1 150 13 14 LYS H H 8.123 0.015 1 151 13 14 LYS HA H 5.159 0.015 1 152 13 14 LYS HB2 H 1.752 0.015 2 153 13 14 LYS HB3 H 1.915 0.015 2 154 13 14 LYS HE2 H 2.951 0.015 2 155 13 14 LYS HE3 H 3.051 0.015 2 156 13 14 LYS C C 176.403 0.15 1 157 13 14 LYS CA C 53.883 0.15 1 158 13 14 LYS CB C 34.921 0.15 1 159 13 14 LYS CD C 29.338 0.15 1 160 13 14 LYS CE C 42.830 0.15 1 161 13 14 LYS CG C 24.990 0.15 1 162 13 14 LYS N N 123.413 0.05 1 163 14 15 GLY H H 8.397 0.015 1 164 14 15 GLY HA2 H 4.197 0.015 2 165 14 15 GLY HA3 H 4.251 0.015 2 166 14 15 GLY CA C 45.258 0.15 1 167 14 15 GLY N N 109.449 0.05 1 168 15 16 GLU H H 8.460 0.015 1 169 15 16 GLU HA H 5.602 0.015 1 170 15 16 GLU HB2 H 1.969 0.015 2 171 15 16 GLU HB3 H 2.102 0.015 2 172 15 16 GLU HG2 H 2.132 0.015 2 173 15 16 GLU HG3 H 2.181 0.015 2 174 15 16 GLU C C 175.160 0.15 1 175 15 16 GLU CA C 54.834 0.15 1 176 15 16 GLU CB C 33.722 0.15 1 177 15 16 GLU CG C 35.742 0.15 1 178 15 16 GLU N N 118.842 0.05 1 179 16 17 THR H H 8.965 0.015 1 180 16 17 THR HA H 4.734 0.015 1 181 16 17 THR HB H 3.861 0.015 1 182 16 17 THR HG2 H 0.540 0.015 1 183 16 17 THR C C 171.900 0.15 1 184 16 17 THR CA C 60.752 0.15 1 185 16 17 THR CB C 69.655 0.15 1 186 16 17 THR CG2 C 18.979 0.15 1 187 16 17 THR N N 116.338 0.05 1 188 17 18 THR H H 7.937 0.015 1 189 17 18 THR HA H 5.611 0.015 1 190 17 18 THR HB H 4.179 0.015 1 191 17 18 THR HG2 H 1.132 0.015 1 192 17 18 THR C C 173.841 0.15 1 193 17 18 THR CA C 59.563 0.15 1 194 17 18 THR CB C 73.085 0.15 1 195 17 18 THR CG2 C 21.552 0.15 1 196 17 18 THR N N 112.141 0.05 1 197 18 19 THR H H 9.077 0.015 1 198 18 19 THR HA H 4.685 0.015 1 199 18 19 THR HB H 3.927 0.015 1 200 18 19 THR HG2 H 1.078 0.015 1 201 18 19 THR C C 171.046 0.15 1 202 18 19 THR CA C 61.787 0.15 1 203 18 19 THR CB C 70.244 0.15 1 204 18 19 THR CG2 C 19.080 0.15 1 205 18 19 THR N N 115.037 0.05 1 206 19 20 GLU H H 8.185 0.015 1 207 19 20 GLU HA H 5.518 0.015 1 208 19 20 GLU HB2 H 1.924 0.015 2 209 19 20 GLU HG2 H 2.206 0.015 2 210 19 20 GLU C C 176.403 0.15 1 211 19 20 GLU CA C 54.857 0.15 1 212 19 20 GLU CB C 31.567 0.15 1 213 19 20 GLU CG C 36.521 0.15 1 214 19 20 GLU N N 125.533 0.05 1 215 20 21 ALA H H 9.380 0.015 1 216 20 21 ALA HA H 4.967 0.015 1 217 20 21 ALA HB H 1.546 0.015 1 218 20 21 ALA C C 177.567 0.15 1 219 20 21 ALA CA C 51.399 0.15 1 220 20 21 ALA CB C 24.091 0.15 1 221 20 21 ALA N N 125.119 0.05 1 222 21 22 VAL H H 8.915 0.015 1 223 21 22 VAL HA H 4.109 0.015 1 224 21 22 VAL HB H 2.202 0.015 1 225 21 22 VAL HG1 H 1.043 0.015 4 226 21 22 VAL HG2 H 1.075 0.015 4 227 21 22 VAL C C 175.626 0.15 1 228 21 22 VAL CA C 64.405 0.15 1 229 21 22 VAL CB C 32.242 0.15 1 230 21 22 VAL CG1 C 21.263 0.15 2 231 21 22 VAL CG2 C 20.691 0.15 2 232 21 22 VAL N N 116.510 0.05 1 233 22 23 ASP H H 7.448 0.015 1 234 22 23 ASP HA H 4.832 0.015 1 235 22 23 ASP HB2 H 3.022 0.015 2 236 22 23 ASP HB3 H 3.099 0.015 2 237 22 23 ASP C C 174.306 0.15 1 238 22 23 ASP CA C 52.469 0.15 1 239 22 23 ASP CB C 42.672 0.15 1 240 22 23 ASP N N 115.019 0.05 1 241 23 24 ALA H H 8.710 0.015 1 242 23 24 ALA HA H 3.316 0.015 1 243 23 24 ALA HB H 1.298 0.015 1 244 23 24 ALA C C 179.198 0.15 1 245 23 24 ALA CA C 54.810 0.15 1 246 23 24 ALA CB C 17.829 0.15 1 247 23 24 ALA N N 122.037 0.05 1 248 24 25 ALA H H 8.267 0.015 1 249 24 25 ALA HA H 4.051 0.015 1 250 24 25 ALA HB H 1.349 0.015 1 251 24 25 ALA C C 180.906 0.15 1 252 24 25 ALA CA C 55.057 0.15 1 253 24 25 ALA CB C 18.018 0.15 1 254 24 25 ALA N N 120.855 0.05 1 255 25 26 THR H H 8.256 0.015 1 256 25 26 THR HA H 3.782 0.015 1 257 25 26 THR HB H 4.098 0.015 1 258 25 26 THR HG2 H 1.312 0.015 1 259 25 26 THR C C 176.325 0.15 1 260 25 26 THR CA C 66.731 0.15 1 261 25 26 THR CB C 68.174 0.15 1 262 25 26 THR CG2 C 21.324 0.15 1 263 25 26 THR N N 115.822 0.05 1 264 26 27 ALA H H 7.425 0.015 1 265 26 27 ALA HA H 3.603 0.015 1 266 26 27 ALA HB H 0.770 0.015 1 267 26 27 ALA C C 178.111 0.15 1 268 26 27 ALA CA C 54.933 0.15 1 269 26 27 ALA CB C 18.548 0.15 1 270 26 27 ALA N N 123.208 0.05 1 271 27 28 GLU H H 8.364 0.015 1 272 27 28 GLU HA H 2.455 0.015 1 273 27 28 GLU HB2 H 1.708 0.015 2 274 27 28 GLU HB3 H 1.785 0.015 2 275 27 28 GLU C C 177.334 0.15 1 276 27 28 GLU CA C 59.399 0.15 1 277 27 28 GLU CB C 29.154 0.15 1 278 27 28 GLU CG C 35.139 0.15 1 279 27 28 GLU N N 117.397 0.05 1 280 28 29 LYS H H 6.876 0.015 1 281 28 29 LYS HA H 3.698 0.015 1 282 28 29 LYS HB2 H 1.844 0.015 2 283 28 29 LYS HD2 H 1.556 0.015 2 284 28 29 LYS HD3 H 1.645 0.015 2 285 28 29 LYS HE2 H 2.902 0.015 2 286 28 29 LYS HG2 H 1.330 0.015 2 287 28 29 LYS HG3 H 1.527 0.015 2 288 28 29 LYS C C 179.741 0.15 1 289 28 29 LYS CA C 59.593 0.15 1 290 28 29 LYS CB C 32.447 0.15 1 291 28 29 LYS CD C 29.338 0.15 1 292 28 29 LYS CE C 42.068 0.15 1 293 28 29 LYS CG C 25.030 0.15 1 294 28 29 LYS N N 115.724 0.05 1 295 29 30 VAL H H 7.396 0.015 1 296 29 30 VAL HA H 3.701 0.015 1 297 29 30 VAL HB H 2.086 0.015 1 298 29 30 VAL HG1 H 0.956 0.015 4 299 29 30 VAL HG1 H 1.068 0.015 4 300 29 30 VAL HG2 H 1.063 0.015 4 301 29 30 VAL C C 179.275 0.15 1 302 29 30 VAL CA C 65.964 0.15 1 303 29 30 VAL CB C 32.438 0.15 1 304 29 30 VAL CG1 C 20.764 0.15 2 305 29 30 VAL CG2 C 22.038 0.15 2 306 29 30 VAL N N 119.869 0.05 1 307 30 31 LEU H H 8.443 0.015 1 308 30 31 LEU HA H 4.112 0.015 1 309 30 31 LEU HB2 H 1.434 0.015 2 310 30 31 LEU HB3 H 1.582 0.015 2 311 30 31 LEU HD1 H 0.626 0.015 4 312 30 31 LEU HD2 H 0.787 0.015 4 313 30 31 LEU HG H 1.764 0.015 1 314 30 31 LEU C C 178.887 0.15 1 315 30 31 LEU CA C 57.525 0.15 1 316 30 31 LEU CB C 40.809 0.15 1 317 30 31 LEU CD1 C 21.448 0.15 2 318 30 31 LEU CD2 C 26.554 0.15 2 319 30 31 LEU CG C 26.740 0.15 1 320 30 31 LEU N N 121.737 0.05 1 321 31 32 LYS H H 8.695 0.015 1 322 31 32 LYS HA H 3.986 0.015 1 323 31 32 LYS HB2 H 1.491 0.015 2 324 31 32 LYS HB3 H 1.589 0.015 2 325 31 32 LYS HD2 H 1.043 0.015 2 326 31 32 LYS HE2 H 1.835 0.015 2 327 31 32 LYS HE3 H 1.932 0.015 2 328 31 32 LYS HG2 H 0.623 0.015 2 329 31 32 LYS HG3 H 0.850 0.015 2 330 31 32 LYS C C 179.120 0.15 1 331 31 32 LYS CA C 59.609 0.15 1 332 31 32 LYS CB C 31.830 0.15 1 333 31 32 LYS CD C 28.903 0.15 1 334 31 32 LYS CE C 41.273 0.15 1 335 31 32 LYS CG C 25.738 0.15 1 336 31 32 LYS N N 120.358 0.05 1 337 32 33 GLN H H 7.479 0.015 1 338 32 33 GLN HA H 3.960 0.015 1 339 32 33 GLN HB2 H 2.196 0.015 2 340 32 33 GLN HB3 H 2.196 0.015 2 341 32 33 GLN HE21 H 6.869 0.015 2 342 32 33 GLN HE22 H 7.905 0.015 2 343 32 33 GLN HG2 H 2.391 0.015 2 344 32 33 GLN HG3 H 2.444 0.015 2 345 32 33 GLN C C 177.179 0.15 1 346 32 33 GLN CA C 58.704 0.15 1 347 32 33 GLN CB C 28.037 0.15 1 348 32 33 GLN CG C 33.497 0.15 1 349 32 33 GLN N N 119.507 0.05 1 350 32 33 GLN NE2 N 115.133 0.05 1 351 33 34 TYR H H 7.756 0.015 1 352 33 34 TYR HA H 4.269 0.015 1 353 33 34 TYR HB2 H 3.171 0.015 2 354 33 34 TYR HB3 H 3.301 0.015 2 355 33 34 TYR HD1 H 6.960 0.015 1 356 33 34 TYR HE1 H 6.689 0.015 1 357 33 34 TYR C C 178.732 0.15 1 358 33 34 TYR CA C 61.526 0.15 1 359 33 34 TYR CB C 38.064 0.15 1 360 33 34 TYR CD1 C 132.686 0.15 1 361 33 34 TYR CE1 C 118.032 0.15 1 362 33 34 TYR N N 120.097 0.05 1 363 34 35 ILE H H 8.143 0.015 1 364 34 35 ILE HA H 3.769 0.015 1 365 34 35 ILE HB H 2.416 0.015 1 366 34 35 ILE HD1 H 0.721 0.015 1 367 34 35 ILE HG12 H 1.596 0.015 9 368 34 35 ILE HG13 H 1.749 0.015 9 369 34 35 ILE HG2 H 1.113 0.015 1 370 34 35 ILE C C 178.033 0.15 1 371 34 35 ILE CA C 62.504 0.15 1 372 34 35 ILE CB C 36.421 0.15 1 373 34 35 ILE CD1 C 11.671 0.15 1 374 34 35 ILE CG1 C 27.602 0.15 2 375 34 35 ILE CG2 C 18.541 0.15 2 376 34 35 ILE N N 119.578 0.05 1 377 35 36 ASN H H 8.399 0.015 1 378 35 36 ASN HA H 4.554 0.015 1 379 35 36 ASN HB2 H 2.866 0.015 2 380 35 36 ASN HD21 H 6.925 0.015 2 381 35 36 ASN HD22 H 7.566 0.015 2 382 35 36 ASN C C 179.353 0.15 1 383 35 36 ASN CA C 56.561 0.15 1 384 35 36 ASN CB C 38.664 0.15 1 385 35 36 ASN N N 121.146 0.05 1 386 35 36 ASN ND2 N 111.580 0.05 1 387 36 37 ASP H H 8.806 0.015 1 388 36 37 ASP HA H 4.376 0.015 1 389 36 37 ASP HB2 H 2.572 0.015 2 390 36 37 ASP HB3 H 2.740 0.015 2 391 36 37 ASP C C 177.257 0.15 1 392 36 37 ASP CA C 56.820 0.15 1 393 36 37 ASP CB C 40.008 0.15 1 394 36 37 ASP N N 121.306 0.05 1 395 37 38 ASN H H 7.352 0.015 1 396 37 38 ASN HA H 4.606 0.015 1 397 37 38 ASN HB2 H 2.206 0.015 2 398 37 38 ASN HB3 H 2.651 0.015 2 399 37 38 ASN HD21 H 6.305 0.015 2 400 37 38 ASN HD22 H 6.696 0.015 2 401 37 38 ASN C C 174.462 0.15 1 402 37 38 ASN CA C 53.976 0.15 1 403 37 38 ASN CB C 40.203 0.15 1 404 37 38 ASN N N 115.527 0.05 1 405 37 38 ASN ND2 N 114.157 0.05 1 406 38 39 GLY H H 7.830 0.015 1 407 38 39 GLY HA2 H 3.900 0.015 2 408 38 39 GLY C C 174.229 0.15 1 409 38 39 GLY CA C 47.012 0.15 1 410 38 39 GLY N N 108.280 0.05 1 411 39 40 ILE H H 7.411 0.015 1 412 39 40 ILE HA H 4.232 0.015 1 413 39 40 ILE HB H 1.644 0.015 1 414 39 40 ILE HD1 H 0.742 0.015 1 415 39 40 ILE HG12 H 1.029 0.015 9 416 39 40 ILE HG13 H 1.291 0.015 9 417 39 40 ILE HG2 H 0.662 0.015 1 418 39 40 ILE C C 173.996 0.15 1 419 39 40 ILE CA C 59.901 0.15 1 420 39 40 ILE CB C 39.754 0.15 1 421 39 40 ILE CD1 C 13.677 0.15 1 422 39 40 ILE CG1 C 27.292 0.15 2 423 39 40 ILE CG2 C 16.986 0.15 2 424 39 40 ILE N N 119.652 0.05 1 425 40 41 ASP H H 8.662 0.015 1 426 40 41 ASP HA H 4.832 0.015 1 427 40 41 ASP HB2 H 2.541 0.015 2 428 40 41 ASP HB3 H 2.731 0.015 2 429 40 41 ASP C C 174.539 0.15 1 430 40 41 ASP CA C 52.987 0.15 1 431 40 41 ASP CB C 42.893 0.15 1 432 40 41 ASP N N 127.137 0.05 1 433 41 42 GLY H H 8.085 0.015 1 434 41 42 GLY HA2 H 3.599 0.015 2 435 41 42 GLY HA3 H 4.344 0.015 2 436 41 42 GLY C C 172.132 0.15 1 437 41 42 GLY CA C 45.089 0.15 1 438 41 42 GLY N N 106.924 0.05 1 439 42 43 GLU H H 8.226 0.015 1 440 42 43 GLU HA H 4.734 0.015 1 441 42 43 GLU HB2 H 2.009 0.015 2 442 42 43 GLU HB3 H 2.098 0.015 2 443 42 43 GLU HG2 H 2.266 0.015 2 444 42 43 GLU HG3 H 2.382 0.015 2 445 42 43 GLU C C 176.868 0.15 1 446 42 43 GLU CA C 55.553 0.15 1 447 42 43 GLU CB C 31.540 0.15 1 448 42 43 GLU CG C 36.315 0.15 1 449 42 43 GLU N N 120.009 0.05 1 450 43 44 TRP H H 9.419 0.015 1 451 43 44 TRP HA H 5.505 0.015 1 452 43 44 TRP HB2 H 3.224 0.015 2 453 43 44 TRP HB3 H 3.300 0.015 2 454 43 44 TRP HD1 H 7.504 0.015 1 455 43 44 TRP HE1 H 10.320 0.015 1 456 43 44 TRP HE3 H 7.366 0.015 1 457 43 44 TRP HH2 H 6.492 0.015 1 458 43 44 TRP HZ2 H 7.067 0.015 1 459 43 44 TRP HZ3 H 6.170 0.015 1 460 43 44 TRP C C 176.946 0.15 1 461 43 44 TRP CA C 57.305 0.15 1 462 43 44 TRP CB C 30.542 0.15 1 463 43 44 TRP CD1 C 126.495 0.15 1 464 43 44 TRP CE3 C 120.035 0.15 1 465 43 44 TRP CH2 C 123.276 0.15 1 466 43 44 TRP CZ2 C 113.754 0.15 1 467 43 44 TRP CZ3 C 120.254 0.15 1 468 43 44 TRP N N 128.407 0.05 1 469 43 44 TRP NE1 N 130.265 0.05 1 470 44 45 THR H H 9.270 0.015 1 471 44 45 THR HA H 4.867 0.015 1 472 44 45 THR HB H 4.240 0.015 1 473 44 45 THR HG2 H 1.242 0.015 1 474 44 45 THR C C 172.443 0.15 1 475 44 45 THR CA C 60.751 0.15 1 476 44 45 THR CB C 71.862 0.15 1 477 44 45 THR CG2 C 22.215 0.15 1 478 44 45 THR N N 115.650 0.05 1 479 45 46 TYR H H 8.720 0.015 1 480 45 46 TYR HB2 H 2.333 0.015 2 481 45 46 TYR HB3 H 2.439 0.015 2 482 45 46 TYR C C 173.685 0.15 1 483 45 46 TYR CA C 56.610 0.15 1 484 45 46 TYR CB C 41.598 0.15 1 485 45 46 TYR N N 122.494 0.05 1 486 46 47 ASP H H 7.576 0.015 1 487 46 47 ASP HA H 4.568 0.015 1 488 46 47 ASP HB2 H 2.195 0.015 2 489 46 47 ASP HB3 H 2.560 0.015 2 490 46 47 ASP C C 174.384 0.15 1 491 46 47 ASP CA C 51.984 0.15 1 492 46 47 ASP CB C 42.982 0.15 1 493 46 47 ASP N N 128.196 0.05 1 494 47 48 ASP H H 8.461 0.015 1 495 47 48 ASP HA H 3.942 0.015 1 496 47 48 ASP HB2 H 2.477 0.015 2 497 47 48 ASP HB3 H 2.740 0.015 2 498 47 48 ASP C C 178.188 0.15 1 499 47 48 ASP CA C 56.507 0.15 1 500 47 48 ASP CB C 42.052 0.15 1 501 47 48 ASP N N 124.811 0.05 1 502 48 49 ALA H H 8.240 0.015 1 503 48 49 ALA HA H 3.970 0.015 1 504 48 49 ALA HB H 1.465 0.015 1 505 48 49 ALA C C 179.819 0.15 1 506 48 49 ALA CA C 56.005 0.15 1 507 48 49 ALA CB C 18.332 0.15 1 508 48 49 ALA N N 119.683 0.05 1 509 49 50 THR H H 6.950 0.015 1 510 49 50 THR HA H 4.338 0.015 1 511 49 50 THR HB H 4.367 0.015 1 512 49 50 THR HG2 H 1.071 0.015 1 513 49 50 THR C C 175.238 0.15 1 514 49 50 THR CA C 60.346 0.15 1 515 49 50 THR CB C 70.020 0.15 1 516 49 50 THR CG2 C 21.263 0.15 1 517 49 50 THR N N 103.180 0.05 1 518 50 51 LYS H H 7.717 0.015 1 519 50 51 LYS HA H 4.002 0.015 1 520 50 51 LYS HB2 H 1.757 0.015 2 521 50 51 LYS HB3 H 1.927 0.015 2 522 50 51 LYS HD2 H 1.291 0.015 2 523 50 51 LYS HD3 H 1.663 0.015 2 524 50 51 LYS HE2 H 2.879 0.015 2 525 50 51 LYS HE3 H 3.026 0.015 2 526 50 51 LYS HG2 H 1.118 0.015 2 527 50 51 LYS HG3 H 1.118 0.015 2 528 50 51 LYS C C 174.539 0.15 1 529 50 51 LYS CA C 56.093 0.15 1 530 50 51 LYS CB C 29.051 0.15 1 531 50 51 LYS CD C 28.334 0.15 1 532 50 51 LYS CE C 43.004 0.15 1 533 50 51 LYS CG C 24.344 0.15 1 534 50 51 LYS N N 123.704 0.05 1 535 51 52 THR H H 7.147 0.015 1 536 51 52 THR HA H 5.472 0.015 1 537 51 52 THR HB H 3.684 0.015 1 538 51 52 THR HG2 H 1.004 0.015 1 539 51 52 THR C C 175.296 0.15 1 540 51 52 THR CA C 61.639 0.15 1 541 51 52 THR CB C 72.686 0.15 1 542 51 52 THR CG2 C 20.666 0.15 1 543 51 52 THR N N 110.822 0.05 1 544 52 53 TRP H H 9.997 0.015 1 545 52 53 TRP HA H 5.731 0.015 1 546 52 53 TRP HB2 H 3.149 0.015 2 547 52 53 TRP HB3 H 3.301 0.015 2 548 52 53 TRP HD1 H 7.040 0.015 1 549 52 53 TRP HE3 H 7.780 0.015 1 550 52 53 TRP HH2 H 6.856 0.015 1 551 52 53 TRP HZ2 H 6.774 0.015 1 552 52 53 TRP HZ3 H 6.769 0.015 1 553 52 53 TRP C C 175.160 0.15 1 554 52 53 TRP CA C 58.692 0.15 1 555 52 53 TRP CB C 32.809 0.15 1 556 52 53 TRP CD1 C 126.059 0.15 1 557 52 53 TRP CE3 C 120.623 0.15 1 558 52 53 TRP CH2 C 124.344 0.15 1 559 52 53 TRP CZ2 C 113.686 0.15 1 560 52 53 TRP CZ3 C 121.818 0.15 1 561 52 53 TRP N N 131.821 0.05 1 562 53 54 THR H H 9.243 0.015 1 563 53 54 THR HA H 5.258 0.015 1 564 53 54 THR HB H 3.829 0.015 1 565 53 54 THR HG2 H 1.024 0.015 1 566 53 54 THR C C 173.375 0.15 1 567 53 54 THR CA C 61.788 0.15 1 568 53 54 THR CB C 70.933 0.15 1 569 53 54 THR CG2 C 20.641 0.15 1 570 53 54 THR N N 117.612 0.05 1 571 54 55 VAL H H 8.665 0.015 1 572 54 55 VAL HA H 4.734 0.015 1 573 54 55 VAL HB H 0.802 0.015 1 574 54 55 VAL HG1 H -0.214 0.015 4 575 54 55 VAL HG2 H 0.494 0.015 4 576 54 55 VAL C C 173.530 0.15 1 577 54 55 VAL CA C 59.199 0.15 1 578 54 55 VAL CB C 33.233 0.15 1 579 54 55 VAL CG1 C 20.730 0.15 2 580 54 55 VAL CG2 C 20.303 0.15 2 581 54 55 VAL N N 125.577 0.05 1 582 55 56 THR H H 8.534 0.015 1 583 55 56 THR HA H 4.832 0.015 1 584 55 56 THR HB H 3.968 0.015 1 585 55 56 THR HG2 H 1.294 0.015 1 586 55 56 THR C C 174.073 0.15 1 587 55 56 THR CA C 61.269 0.15 1 588 55 56 THR CB C 70.704 0.15 1 589 55 56 THR CG2 C 21.381 0.15 1 590 55 56 THR N N 124.271 0.05 1 591 56 57 GLU H H 7.858 0.015 1 592 56 57 GLU HA H 4.273 0.015 1 593 56 57 GLU HB2 H 1.901 0.015 2 594 56 57 GLU HB3 H 2.168 0.015 2 595 56 57 GLU HG2 H 2.326 0.015 2 596 56 57 GLU HG3 H 2.404 0.015 2 597 56 57 GLU CA C 58.396 0.15 1 598 56 57 GLU CB C 32.815 0.15 1 599 56 57 GLU CG C 37.273 0.15 1 600 56 57 GLU N N 133.916 0.05 1 stop_ save_ save_heteronuclear_T1_list _Saveframe_category T1_relaxation loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name delta1.5 loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 THR N 339.7 6.5 2 2 THR N 471.0 17.8 3 3 PHE N 392.7 10.8 4 4 LYS N 442.8 8.8 5 5 LEU N 431.5 7.0 6 6 ILE N 450.8 9.1 7 7 ILE N 494.2 7.8 8 8 ASN N 426.1 14.5 9 9 GLY N 419.0 17.1 10 10 LYS N 423.0 7.7 11 11 THR N 463.3 15.5 12 12 LEU N 480.5 7.8 13 13 LYS N 493.1 13.8 14 14 GLY N 601.5 28.4 15 15 GLU N 486.3 7.0 16 16 THR N 471.4 7.7 17 17 THR N 407.0 5.1 18 18 THR N 413.6 8.1 19 19 GLU N 412.3 16.2 20 20 ALA N 435.5 7.0 21 21 VAL N 505.4 31.8 22 22 ASP N 451.9 5.8 23 23 ALA N 432.8 9.1 24 24 ALA N 513.0 16.6 25 25 THR N 423.7 10.2 26 26 ALA N 414.2 4.9 27 28 LYS N 507.2 12.9 28 29 VAL N 475.5 10.1 29 30 LEU N 465.2 7.1 30 31 LYS N 476.3 10.5 31 32 GLN N 461.6 12.9 32 33 TYR N 394.6 24.5 33 34 ILE N 395.7 17.6 34 35 ASN N 484.1 6.1 35 36 ASP N 477.0 8.3 36 37 ASN N 492.3 10.6 37 38 GLY N 516.4 14.8 38 39 ILE N 476.0 6.8 39 40 ASP N 601.1 26.3 40 41 GLY N 595.8 14.0 41 43 TRP N 437.5 17.5 42 44 THR N 416.5 7.5 43 45 TYR N 428.6 10.7 44 46 ASP N 435.4 5.6 45 47 ASP N 464.9 12.5 46 48 ALA N 611.1 52.3 47 49 THR N 433.6 13.2 48 50 LYS N 401.4 10.2 49 51 THR N 396.6 7.3 50 52 TRP N 464.5 17.9 51 53 THR N 361.0 62.3 52 54 VAL N 445.1 29.8 53 55 THR N 483.3 28.8 54 56 GLU N 477.7 12.9 stop_ save_ save_heteronuclear_T2_list _Saveframe_category T2_relaxation loop_ _Sample_label $sample_4 $sample_4 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name delta1.5 loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 THR N 58.1 3.3 6.42 1.25 2 2 THR N 126.5 1.7 0.25 0.59 3 3 PHE N 80.4 3.7 . . 4 4 LYS N 87.2 3.1 1.06 0.93 5 5 LEU N 128.6 3.2 . . 6 6 ILE N 80.4 3.7 . . 7 7 ILE N 129.2 2.5 0.37 0.52 8 8 ASN N 105.7 3.8 0.83 0.56 9 9 GLY N 99.7 5.1 0.60 0.63 10 10 LYS N 137.4 2.5 . . 11 11 THR N 84.1 2.7 5.68 0.67 12 12 LEU N 150.6 2.9 0.59 0.47 13 13 LYS N 113.0 3.2 2.44 0.51 14 14 GLY N 117.1 2.9 2.77 0.49 15 15 GLU N 127.1 4.3 0.75 0.31 16 16 THR N 73.8 3.4 5.71 0.69 17 17 THR N 67.1 3.2 3.88 3.41 18 18 THR N 119.5 3.4 0.64 0.41 19 19 GLU N 125.1 4.0 . . 20 20 ALA N 135.9 3.0 . . 21 21 VAL N 120.7 2.7 1.63 0.68 22 22 ASP N 59.9 2.0 6.62 0.50 23 23 ALA N 109.8 3.2 0.07 0.46 24 24 ALA N 81.0 1.8 4.76 0.47 25 25 THR N 43.3 1.6 11.70 2.52 26 26 ALA N 97.5 6.4 1.25 0.80 27 27 GLU N 93.1 14.3 . . 28 28 LYS N 111.6 1.7 2.02 0.57 29 29 VAL N 117.1 3.7 1.26 0.76 30 30 LEU N 96.7 3.5 1.82 0.46 31 31 LYS N 62.3 2.1 5.14 1.35 32 32 GLN N 97.9 2.4 1.96 0.64 33 33 TYR N 86.4 3.1 1.93 1.13 34 34 ILE N 104.8 4.2 . . 35 35 ASN N 96.8 5.6 1.79 0.91 36 36 ASP N 95.5 2.6 2.37 0.60 37 37 ASN N 91.3 4.5 3.40 0.83 38 38 GLY N 98.5 1.9 3.00 0.73 39 39 ILE N 108.5 3.1 1.11 0.53 40 40 ASP N 64.9 3.1 9.55 0.81 41 41 GLY N 166.0 5.5 0.96 0.35 42 42 GLU N 131.1 5.1 . . 43 43 TRP N 84.0 2.7 4.34 0.74 44 44 THR N 123.3 9.4 . . 45 45 TYR N 61.8 2.8 6.28 0.51 46 46 ASP N 142.0 2.2 0.01 0.39 47 47 ASP N 155.1 2.3 . . 48 48 ALA N 149.8 3.1 1.42 0.80 49 49 THR N 119.3 3.1 0.61 0.61 50 50 LYS N 93.3 2.2 1.59 0.51 51 51 THR N 89.4 10.0 0.31 2.03 52 52 TRP N 84.9 5.5 3.34 1.34 53 54 VAL N 77.0 7.6 6.39 1.87 54 55 THR N 115.6 3.0 0.60 0.72 55 56 GLU N 76.0 2.9 4.01 0.50 stop_ save_ save_H_exch_protection_factor_list _Saveframe_category H_exchange_protection_factors _Sample_label $sample_conditions_2 _Sample_conditions_label $sample_conditions_2 _Standard_values_source_citation_label $entry_citation _Mol_system_component_name delta1.5 loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_protection_factor_value _H_exchange_protection_factor_value_error 2 THR H 3.075 0.470 3 PHE H 5.03E+04 4768 4 LYS H 2.58E+04 343 5 LEU H 2.50E+04 306 6 ILE H 6.33E+03 600 7 ILE H 9.11E+03 120 8 ASN H 6.66E+03 2181 9 GLY H 7.349 1.072 10 LYS H 3.396 0.363 11 THR H 2.681 0.259 12 LEU H 0.840 0.122 13 LYS H 1.015 0.134 14 GLY H 4.620 0.840 15 GLU H 0.981 0.119 16 THR H 2.032 0.242 17 THR H 3.374 0.557 18 THR H 3.36E+03 2081 19 GLU H 1.066 0.156 20 ALA H 2.41E+03 199 21 VAL H 0.530 0.047 22 ASP H . . 23 ALA H 1.424 0.173 24 ALA H 1.870 0.307 25 THR H 2.662 0.596 26 ALA H 1.45E+04 359 27 GLU H 0.548 0.147 28 LYS H 1.03E+04 118 29 VAL H 9.37E+04 1145 30 LEU H 9.32E+04 1518 31 LYS H 1.38E+04 231 32 GLN H 9.88E+03 229 33 TYR H 2.75E+03 536 34 ILE H 7.51E+04 1402 35 ASN H 3.228 0.556 36 ASP H 3.527 0.425 37 ASN H 2.407 0.631 38 GLY H 6.635 1.202 39 ILE H 0.327 0.067 40 ASP H 0.753 0.095 41 GLY H 2.488 0.328 42 GLU H 1.61E+03 203 43 TRP H 0.705 0.110 44 THR H 3.23E+04 956 45 TYR H 2.246 0.317 46 ASP H 2.12E+04 316 47 ASP H 0.842 0.094 48 ALA H 1.346 0.222 49 THR H 2.48E+03 347 50 LYS H 3.26E+04 335 51 THR H 2.22E+04 867 52 TRP H 2.11E+04 262 53 THR H 3.448 2.117 54 VAL H 1.63E+04 273 55 THR H 8.63E+03 73 56 GLU H 5.25E+03 65 stop_ save_