data_18864 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High resolution structure and dynamics of CsPinA parvulin at physiological temperature ; _BMRB_accession_number 18864 _BMRB_flat_file_name bmr18864.str _Entry_type original _Submission_date 2012-11-28 _Accession_date 2012-11-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Lukasz . . 2 Jaremko Mariusz . . 3 Zweckstetter Markus . . 4 Bayer Peter . . 5 Ejchart Andrzej . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 6 T1_relaxation 4 T2_relaxation 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 574 "13C chemical shifts" 332 "15N chemical shifts" 90 "T1 relaxation values" 344 "T2 relaxation values" 344 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-02 original author . stop_ _Original_release_date 2013-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High resolution structure and dynamics of CsPinA parvulin at physiological temperature' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Lukasz . . 2 Jaremko Mariusz . . 3 Zweckstetter Markus . . 4 Bayer Peter . . 5 Ejchart Andrzej . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CsPinA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CsPinA $CsPinA 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_CsPinA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CsPinA _Molecular_mass 10516.343 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GPMGSMADKIKCSHILVKKQ GEALAVQERLKAGEKFGKLA KELSIDGGSAKRDGSLGYFG RGKMVKPFEDAAFRLQVGEV SEPVKSEFGYHVIKRLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 MET 4 4 GLY 5 5 SER 6 6 MET 7 7 ALA 8 8 ASP 9 9 LYS 10 10 ILE 11 11 LYS 12 12 CYS 13 13 SER 14 14 HIS 15 15 ILE 16 16 LEU 17 17 VAL 18 18 LYS 19 19 LYS 20 20 GLN 21 21 GLY 22 22 GLU 23 23 ALA 24 24 LEU 25 25 ALA 26 26 VAL 27 27 GLN 28 28 GLU 29 29 ARG 30 30 LEU 31 31 LYS 32 32 ALA 33 33 GLY 34 34 GLU 35 35 LYS 36 36 PHE 37 37 GLY 38 38 LYS 39 39 LEU 40 40 ALA 41 41 LYS 42 42 GLU 43 43 LEU 44 44 SER 45 45 ILE 46 46 ASP 47 47 GLY 48 48 GLY 49 49 SER 50 50 ALA 51 51 LYS 52 52 ARG 53 53 ASP 54 54 GLY 55 55 SER 56 56 LEU 57 57 GLY 58 58 TYR 59 59 PHE 60 60 GLY 61 61 ARG 62 62 GLY 63 63 LYS 64 64 MET 65 65 VAL 66 66 LYS 67 67 PRO 68 68 PHE 69 69 GLU 70 70 ASP 71 71 ALA 72 72 ALA 73 73 PHE 74 74 ARG 75 75 LEU 76 76 GLN 77 77 VAL 78 78 GLY 79 79 GLU 80 80 VAL 81 81 SER 82 82 GLU 83 83 PRO 84 84 VAL 85 85 LYS 86 86 SER 87 87 GLU 88 88 PHE 89 89 GLY 90 90 TYR 91 91 HIS 92 92 VAL 93 93 ILE 94 94 LYS 95 95 ARG 96 96 LEU 97 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 11080 CsPin 100.00 97 100.00 100.00 1.43e-60 PDB 2M1I "High Resolution Structure And Dynamics Of Cspina Parvulin At Physiological Temperature" 100.00 97 100.00 100.00 1.43e-60 PDB 2RQS "3d Structure Of Pin From The Psychrophilic Archeon Cenarcheaum Symbiosum (Cspin)" 100.00 97 100.00 100.00 1.43e-60 GB AAC62692 "peptidyl-prolyl cis/trans isomerase [Cenarchaeum symbiosum]" 94.85 92 100.00 100.00 1.53e-56 GB ABK77807 "parvulin-like peptidyl-prolyl isomerase [Cenarchaeum symbiosum A]" 94.85 92 100.00 100.00 1.53e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CsPinA 'Cenarchaeum symbiosum' 46770 Archaea . Cenarchaeum symbiosum 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 $CsPinA 'recombinant technology' . Escherichia coli . Pet25 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CsPinA 0.9 mM '[U-100% 15N]' H20 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_(NOE)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NOE)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(NOE)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NOE)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(NOE)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NOE)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(NOE)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NOE)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(NOE)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NOE)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(NOE)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NOE)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R1)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R1)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R1)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R1)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R1)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R1)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R1)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R1)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R2)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R2)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R2)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R2)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R2)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R2)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_(R2)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (R2)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.4 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 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 CsPinA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.861 0.02 2 2 1 1 GLY HA3 H 3.861 0.02 2 3 1 1 GLY CA C 44.141 0.2 1 4 2 2 PRO HA H 4.470 0.02 1 5 2 2 PRO HB2 H 2.311 0.02 2 6 2 2 PRO HB3 H 2.311 0.02 2 7 2 2 PRO HG2 H 2.009 0.02 2 8 2 2 PRO HG3 H 2.009 0.02 2 9 2 2 PRO HD2 H 3.566 0.02 2 10 2 2 PRO HD3 H 3.566 0.02 2 11 2 2 PRO CA C 63.246 0.2 1 12 2 2 PRO CB C 32.388 0.2 1 13 2 2 PRO CG C 27.288 0.2 1 14 2 2 PRO CD C 49.759 0.2 1 15 3 3 MET HA H 4.476 0.02 1 16 3 3 MET HB2 H 2.055 0.02 2 17 3 3 MET HB3 H 2.116 0.02 2 18 3 3 MET HG2 H 2.579 0.02 2 19 3 3 MET HG3 H 2.647 0.02 2 20 3 3 MET CA C 56.002 0.2 1 21 3 3 MET CB C 32.025 0.2 1 22 3 3 MET CG C 32.242 0.2 1 23 4 4 GLY HA2 H 4.003 0.02 2 24 4 4 GLY HA3 H 4.003 0.02 2 25 4 4 GLY CA C 45.433 0.2 1 26 5 5 SER HA H 4.427 0.02 1 27 5 5 SER HB2 H 3.846 0.02 2 28 5 5 SER HB3 H 3.906 0.02 2 29 5 5 SER CA C 58.631 0.2 1 30 5 5 SER CB C 64.117 0.2 1 31 7 7 ALA HA H 4.425 0.02 1 32 7 7 ALA HB H 1.431 0.02 1 33 7 7 ALA CA C 52.645 0.2 1 34 7 7 ALA CB C 19.616 0.2 1 35 8 8 ASP H H 8.353 0.02 1 36 8 8 ASP HA H 4.621 0.02 1 37 8 8 ASP HB2 H 2.770 0.02 2 38 8 8 ASP HB3 H 2.682 0.02 2 39 8 8 ASP CA C 55.170 0.2 1 40 8 8 ASP CB C 41.375 0.2 1 41 8 8 ASP N N 119.103 0.2 1 42 9 9 LYS H H 7.858 0.02 1 43 9 9 LYS HA H 4.966 0.02 1 44 9 9 LYS HB2 H 1.527 0.02 2 45 9 9 LYS HB3 H 1.638 0.02 2 46 9 9 LYS HG2 H 1.179 0.02 2 47 9 9 LYS HG3 H 1.421 0.02 2 48 9 9 LYS HD2 H 1.445 0.02 2 49 9 9 LYS HD3 H 1.463 0.02 2 50 9 9 LYS HE2 H 2.843 0.02 2 51 9 9 LYS HE3 H 2.859 0.02 2 52 9 9 LYS CA C 55.367 0.2 1 53 9 9 LYS CB C 36.080 0.2 1 54 9 9 LYS CG C 25.173 0.2 1 55 9 9 LYS CD C 29.741 0.2 1 56 9 9 LYS CE C 42.269 0.2 1 57 9 9 LYS N N 117.781 0.2 1 58 10 10 ILE H H 8.254 0.02 1 59 10 10 ILE HA H 4.514 0.02 1 60 10 10 ILE HB H 1.222 0.02 1 61 10 10 ILE HG12 H -0.064 0.02 2 62 10 10 ILE HG13 H 0.031 0.02 2 63 10 10 ILE HG2 H 0.501 0.02 1 64 10 10 ILE HD1 H -0.519 0.02 1 65 10 10 ILE CA C 59.560 0.2 1 66 10 10 ILE CB C 42.395 0.2 1 67 10 10 ILE CG1 C 23.836 0.2 1 68 10 10 ILE CG2 C 17.232 0.2 1 69 10 10 ILE CD1 C 14.078 0.2 1 70 10 10 ILE N N 114.675 0.2 1 71 11 11 LYS H H 7.974 0.02 1 72 11 11 LYS HA H 4.791 0.02 1 73 11 11 LYS HB2 H -0.245 0.02 2 74 11 11 LYS HB3 H 0.690 0.02 2 75 11 11 LYS HG2 H 0.765 0.02 2 76 11 11 LYS HG3 H 0.501 0.02 2 77 11 11 LYS HD2 H 1.108 0.02 2 78 11 11 LYS HD3 H 1.268 0.02 2 79 11 11 LYS HE2 H 2.597 0.02 2 80 11 11 LYS HE3 H 2.580 0.02 2 81 11 11 LYS CA C 53.911 0.2 1 82 11 11 LYS CB C 33.603 0.2 1 83 11 11 LYS CG C 24.945 0.2 1 84 11 11 LYS CD C 29.588 0.2 1 85 11 11 LYS CE C 42.037 0.2 1 86 11 11 LYS N N 121.626 0.2 1 87 12 12 CYS H H 7.256 0.02 1 88 12 12 CYS HA H 5.638 0.02 1 89 12 12 CYS HB2 H 2.870 0.02 2 90 12 12 CYS HB3 H 3.033 0.02 2 91 12 12 CYS CA C 56.658 0.2 1 92 12 12 CYS CB C 33.625 0.2 1 93 12 12 CYS N N 118.054 0.2 1 94 13 13 SER H H 9.186 0.02 1 95 13 13 SER HA H 5.625 0.02 1 96 13 13 SER HB2 H 3.315 0.02 2 97 13 13 SER HB3 H 3.887 0.02 2 98 13 13 SER CA C 56.017 0.2 1 99 13 13 SER CB C 66.920 0.2 1 100 13 13 SER N N 117.042 0.2 1 101 14 14 HIS H H 9.902 0.02 1 102 14 14 HIS HA H 6.410 0.02 1 103 14 14 HIS HB2 H 3.378 0.02 2 104 14 14 HIS HB3 H 3.378 0.02 2 105 14 14 HIS HD2 H 7.167 0.02 1 106 14 14 HIS HE1 H 7.768 0.02 1 107 14 14 HIS CA C 54.594 0.2 1 108 14 14 HIS CB C 37.623 0.2 1 109 14 14 HIS CD2 C 117.055 0.2 1 110 14 14 HIS CE1 C 136.575 0.2 1 111 14 14 HIS N N 119.162 0.2 1 112 15 15 ILE H H 8.913 0.02 1 113 15 15 ILE HA H 3.437 0.02 1 114 15 15 ILE HB H 1.302 0.02 1 115 15 15 ILE HG12 H 1.280 0.02 2 116 15 15 ILE HG13 H 0.173 0.02 2 117 15 15 ILE HG2 H 0.528 0.02 1 118 15 15 ILE HD1 H -0.091 0.02 1 119 15 15 ILE CA C 61.876 0.2 1 120 15 15 ILE CB C 41.793 0.2 1 121 15 15 ILE CG1 C 28.896 0.2 1 122 15 15 ILE CG2 C 17.503 0.2 1 123 15 15 ILE CD1 C 14.139 0.2 1 124 15 15 ILE N N 121.809 0.2 1 125 16 16 LEU H H 7.632 0.02 1 126 16 16 LEU HA H 5.018 0.02 1 127 16 16 LEU HB2 H 1.319 0.02 2 128 16 16 LEU HB3 H 0.674 0.02 2 129 16 16 LEU HG H 1.021 0.02 1 130 16 16 LEU HD1 H -0.138 0.02 1 131 16 16 LEU HD2 H -0.138 0.02 1 132 16 16 LEU CA C 52.663 0.2 1 133 16 16 LEU CB C 45.016 0.2 1 134 16 16 LEU CG C 26.793 0.2 1 135 16 16 LEU CD1 C 19.593 0.2 2 136 16 16 LEU CD2 C 19.712 0.2 2 137 16 16 LEU N N 129.008 0.2 1 138 17 17 VAL H H 9.025 0.02 1 139 17 17 VAL HA H 4.959 0.02 1 140 17 17 VAL HB H 2.530 0.02 1 141 17 17 VAL HG1 H 0.688 0.02 1 142 17 17 VAL HG2 H 0.762 0.02 1 143 17 17 VAL CA C 58.841 0.2 1 144 17 17 VAL CB C 34.789 0.2 1 145 17 17 VAL CG1 C 22.373 0.2 2 146 17 17 VAL CG2 C 18.892 0.2 2 147 17 17 VAL N N 117.991 0.2 1 148 18 18 LYS H H 8.781 0.02 1 149 18 18 LYS HA H 4.401 0.02 1 150 18 18 LYS HB2 H 1.985 0.02 2 151 18 18 LYS HB3 H 2.014 0.02 2 152 18 18 LYS HG2 H 1.682 0.02 2 153 18 18 LYS HG3 H 1.532 0.02 2 154 18 18 LYS HD2 H 1.647 0.02 2 155 18 18 LYS HD3 H 1.797 0.02 2 156 18 18 LYS HE2 H 3.019 0.02 2 157 18 18 LYS HE3 H 3.065 0.02 2 158 18 18 LYS CA C 59.373 0.2 1 159 18 18 LYS CB C 34.310 0.2 1 160 18 18 LYS CG C 25.644 0.2 1 161 18 18 LYS CD C 28.767 0.2 1 162 18 18 LYS CE C 42.270 0.2 1 163 18 18 LYS N N 119.296 0.2 1 164 19 19 LYS H H 8.023 0.02 1 165 19 19 LYS HA H 4.835 0.02 1 166 19 19 LYS HB2 H 2.055 0.02 2 167 19 19 LYS HB3 H 1.560 0.02 2 168 19 19 LYS HG2 H 1.430 0.02 2 169 19 19 LYS HG3 H 1.447 0.02 2 170 19 19 LYS HD2 H 1.745 0.02 2 171 19 19 LYS HD3 H 1.664 0.02 2 172 19 19 LYS HE2 H 3.007 0.02 2 173 19 19 LYS HE3 H 3.019 0.02 2 174 19 19 LYS CA C 54.725 0.2 1 175 19 19 LYS CB C 35.804 0.2 1 176 19 19 LYS CG C 25.125 0.2 1 177 19 19 LYS CD C 29.293 0.2 1 178 19 19 LYS CE C 42.206 0.2 1 179 19 19 LYS N N 114.107 0.2 1 180 20 20 GLN H H 8.795 0.02 1 181 20 20 GLN HA H 4.854 0.02 1 182 20 20 GLN HB2 H 1.787 0.02 2 183 20 20 GLN HB3 H 1.519 0.02 2 184 20 20 GLN HG2 H 1.990 0.02 2 185 20 20 GLN HG3 H 1.894 0.02 2 186 20 20 GLN HE21 H 7.458 0.02 2 187 20 20 GLN HE22 H 6.851 0.02 2 188 20 20 GLN CA C 59.435 0.2 1 189 20 20 GLN CB C 27.969 0.2 1 190 20 20 GLN CG C 33.246 0.2 1 191 20 20 GLN N N 125.662 0.2 1 192 20 20 GLN NE2 N 110.455 0.2 1 193 21 21 GLY HA2 H 3.890 0.02 2 194 21 21 GLY HA3 H 3.670 0.02 2 195 21 21 GLY CA C 46.997 0.2 1 196 22 22 GLU H H 6.765 0.02 1 197 22 22 GLU HA H 4.115 0.02 1 198 22 22 GLU HB2 H 1.873 0.02 2 199 22 22 GLU HB3 H 2.541 0.02 2 200 22 22 GLU HG2 H 2.279 0.02 2 201 22 22 GLU HG3 H 2.305 0.02 2 202 22 22 GLU CA C 58.122 0.2 1 203 22 22 GLU CB C 29.716 0.2 1 204 22 22 GLU CG C 37.242 0.2 1 205 22 22 GLU N N 119.712 0.2 1 206 23 23 ALA H H 7.461 0.02 1 207 23 23 ALA HA H 3.768 0.02 1 208 23 23 ALA HB H 1.204 0.02 1 209 23 23 ALA CA C 54.905 0.2 1 210 23 23 ALA CB C 17.803 0.2 1 211 23 23 ALA N N 124.106 0.2 1 212 24 24 LEU H H 7.989 0.02 1 213 24 24 LEU HA H 4.179 0.02 1 214 24 24 LEU HB2 H 1.764 0.02 2 215 24 24 LEU HB3 H 1.614 0.02 2 216 24 24 LEU HG H 1.672 0.02 1 217 24 24 LEU HD1 H 0.889 0.02 1 218 24 24 LEU HD2 H 0.895 0.02 1 219 24 24 LEU CA C 57.837 0.2 1 220 24 24 LEU CB C 41.204 0.2 1 221 24 24 LEU CG C 27.336 0.2 1 222 24 24 LEU CD1 C 25.196 0.2 2 223 24 24 LEU CD2 C 23.202 0.2 2 224 24 24 LEU N N 118.772 0.2 1 225 25 25 ALA H H 7.472 0.02 1 226 25 25 ALA HA H 4.196 0.02 1 227 25 25 ALA HB H 1.477 0.02 1 228 25 25 ALA CA C 55.196 0.2 1 229 25 25 ALA CB C 17.897 0.2 1 230 25 25 ALA N N 121.590 0.2 1 231 26 26 VAL H H 7.633 0.02 1 232 26 26 VAL HA H 3.270 0.02 1 233 26 26 VAL HB H 2.389 0.02 1 234 26 26 VAL HG1 H 0.943 0.02 1 235 26 26 VAL HG2 H 0.704 0.02 1 236 26 26 VAL CA C 67.307 0.2 1 237 26 26 VAL CB C 31.412 0.2 1 238 26 26 VAL CG1 C 24.496 0.2 2 239 26 26 VAL CG2 C 22.701 0.2 2 240 26 26 VAL N N 118.603 0.2 1 241 27 27 GLN H H 8.000 0.02 1 242 27 27 GLN HA H 3.956 0.02 1 243 27 27 GLN HB2 H 2.316 0.02 2 244 27 27 GLN HB3 H 2.294 0.02 2 245 27 27 GLN HG2 H 2.238 0.02 2 246 27 27 GLN HG3 H 2.514 0.02 2 247 27 27 GLN HE21 H 7.693 0.02 2 248 27 27 GLN HE22 H 7.071 0.02 2 249 27 27 GLN CA C 60.299 0.2 1 250 27 27 GLN CB C 29.820 0.2 1 251 27 27 GLN CG C 34.510 0.2 1 252 27 27 GLN N N 117.799 0.2 1 253 27 27 GLN NE2 N 111.362 0.2 1 254 28 28 GLU H H 8.107 0.02 1 255 28 28 GLU HA H 4.017 0.02 1 256 28 28 GLU HB2 H 2.178 0.02 2 257 28 28 GLU HB3 H 2.131 0.02 2 258 28 28 GLU HG2 H 2.396 0.02 2 259 28 28 GLU HG3 H 2.333 0.02 2 260 28 28 GLU CA C 59.575 0.2 1 261 28 28 GLU CB C 29.610 0.2 1 262 28 28 GLU CG C 36.183 0.2 1 263 28 28 GLU N N 118.775 0.2 1 264 29 29 ARG H H 8.084 0.02 1 265 29 29 ARG HA H 4.126 0.02 1 266 29 29 ARG HB2 H 1.980 0.02 2 267 29 29 ARG HB3 H 1.669 0.02 2 268 29 29 ARG HG2 H 2.151 0.02 2 269 29 29 ARG HG3 H 2.128 0.02 2 270 29 29 ARG HD2 H 3.297 0.02 2 271 29 29 ARG HD3 H 3.270 0.02 2 272 29 29 ARG CA C 60.074 0.2 1 273 29 29 ARG CB C 31.381 0.2 1 274 29 29 ARG CG C 27.580 0.2 1 275 29 29 ARG CD C 43.939 0.2 1 276 29 29 ARG N N 121.360 0.2 1 277 30 30 LEU H H 8.379 0.02 1 278 30 30 LEU HA H 4.335 0.02 1 279 30 30 LEU HB2 H 1.525 0.02 2 280 30 30 LEU HB3 H 2.076 0.02 2 281 30 30 LEU HG H 0.940 0.02 1 282 30 30 LEU HD1 H 0.941 0.02 1 283 30 30 LEU HD2 H 0.589 0.02 1 284 30 30 LEU CA C 57.672 0.2 1 285 30 30 LEU CB C 41.740 0.2 1 286 30 30 LEU CG C 27.992 0.2 1 287 30 30 LEU CD1 C 24.044 0.2 2 288 30 30 LEU CD2 C 26.852 0.2 2 289 30 30 LEU N N 120.289 0.2 1 290 31 31 LYS H H 8.280 0.02 1 291 31 31 LYS HA H 4.053 0.02 1 292 31 31 LYS HB2 H 1.982 0.02 2 293 31 31 LYS HB3 H 1.951 0.02 2 294 31 31 LYS HG2 H 1.681 0.02 2 295 31 31 LYS HG3 H 1.504 0.02 2 296 31 31 LYS HD2 H 1.704 0.02 2 297 31 31 LYS HD3 H 1.686 0.02 2 298 31 31 LYS HE2 H 2.957 0.02 2 299 31 31 LYS HE3 H 3.022 0.02 2 300 31 31 LYS CA C 59.429 0.2 1 301 31 31 LYS CB C 32.319 0.2 1 302 31 31 LYS CG C 25.770 0.2 1 303 31 31 LYS CD C 29.278 0.2 1 304 31 31 LYS CE C 42.315 0.2 1 305 31 31 LYS N N 122.554 0.2 1 306 32 32 ALA H H 7.557 0.02 1 307 32 32 ALA HA H 4.378 0.02 1 308 32 32 ALA HB H 1.618 0.02 1 309 32 32 ALA CA C 52.576 0.2 1 310 32 32 ALA CB C 18.821 0.2 1 311 32 32 ALA N N 119.271 0.2 1 312 33 33 GLY H H 7.758 0.02 1 313 33 33 GLY HA2 H 3.667 0.02 2 314 33 33 GLY HA3 H 4.431 0.02 2 315 33 33 GLY CA C 44.745 0.2 1 316 33 33 GLY N N 105.104 0.2 1 317 34 34 GLU H H 7.871 0.02 1 318 34 34 GLU HA H 4.279 0.02 1 319 34 34 GLU HB2 H 1.917 0.02 2 320 34 34 GLU HB3 H 1.652 0.02 2 321 34 34 GLU HG2 H 2.144 0.02 2 322 34 34 GLU HG3 H 2.411 0.02 2 323 34 34 GLU CA C 58.172 0.2 1 324 34 34 GLU CB C 30.736 0.2 1 325 34 34 GLU CG C 38.486 0.2 1 326 34 34 GLU N N 121.024 0.2 1 327 35 35 LYS H H 8.776 0.02 1 328 35 35 LYS HA H 4.265 0.02 1 329 35 35 LYS HB2 H 2.038 0.02 2 330 35 35 LYS HB3 H 1.812 0.02 2 331 35 35 LYS HG2 H 1.586 0.02 2 332 35 35 LYS HG3 H 1.716 0.02 2 333 35 35 LYS HD2 H 1.552 0.02 2 334 35 35 LYS HD3 H 1.588 0.02 2 335 35 35 LYS HE2 H 3.084 0.02 2 336 35 35 LYS HE3 H 3.064 0.02 2 337 35 35 LYS CA C 56.317 0.2 1 338 35 35 LYS CB C 33.062 0.2 1 339 35 35 LYS CG C 25.319 0.2 1 340 35 35 LYS CD C 28.634 0.2 1 341 35 35 LYS CE C 42.583 0.2 1 342 35 35 LYS N N 121.214 0.2 1 343 36 36 PHE H H 8.972 0.02 1 344 36 36 PHE HA H 3.643 0.02 1 345 36 36 PHE HB2 H 3.083 0.02 2 346 36 36 PHE HB3 H 3.232 0.02 2 347 36 36 PHE HD1 H 7.043 0.02 3 348 36 36 PHE HD2 H 7.043 0.02 3 349 36 36 PHE HE1 H 6.931 0.02 3 350 36 36 PHE HE2 H 6.931 0.02 3 351 36 36 PHE CA C 62.830 0.2 1 352 36 36 PHE CB C 40.295 0.2 1 353 36 36 PHE CD1 C 131.899 0.2 3 354 36 36 PHE CD2 C 131.898 0.2 3 355 36 36 PHE CE1 C 130.572 0.2 3 356 36 36 PHE CE2 C 130.572 0.2 3 357 36 36 PHE N N 125.726 0.2 1 358 37 37 GLY H H 9.123 0.02 1 359 37 37 GLY HA2 H 3.957 0.02 2 360 37 37 GLY HA3 H 3.801 0.02 2 361 37 37 GLY CA C 47.345 0.2 1 362 37 37 GLY N N 103.959 0.2 1 363 38 38 LYS H H 6.683 0.02 1 364 38 38 LYS HA H 4.058 0.02 1 365 38 38 LYS HB2 H 1.995 0.02 2 366 38 38 LYS HB3 H 1.905 0.02 2 367 38 38 LYS HG2 H 1.594 0.02 2 368 38 38 LYS HG3 H 1.361 0.02 2 369 38 38 LYS HD2 H 1.690 0.02 2 370 38 38 LYS HD3 H 1.766 0.02 2 371 38 38 LYS HE2 H 2.943 0.02 2 372 38 38 LYS HE3 H 2.967 0.02 2 373 38 38 LYS CA C 59.029 0.2 1 374 38 38 LYS CB C 32.655 0.2 1 375 38 38 LYS CG C 25.219 0.2 1 376 38 38 LYS CD C 29.522 0.2 1 377 38 38 LYS CE C 42.257 0.2 1 378 38 38 LYS N N 120.432 0.2 1 379 39 39 LEU H H 7.754 0.02 1 380 39 39 LEU HA H 3.907 0.02 1 381 39 39 LEU HB2 H 0.988 0.02 2 382 39 39 LEU HB3 H 1.620 0.02 2 383 39 39 LEU HG H 1.552 0.02 1 384 39 39 LEU HD1 H -0.082 0.02 1 385 39 39 LEU HD2 H 0.600 0.02 1 386 39 39 LEU CA C 57.614 0.2 1 387 39 39 LEU CB C 41.744 0.2 1 388 39 39 LEU CG C 26.819 0.2 1 389 39 39 LEU CD1 C 14.288 0.2 2 390 39 39 LEU CD2 C 23.376 0.2 2 391 39 39 LEU N N 119.598 0.2 1 392 40 40 ALA H H 8.437 0.02 1 393 40 40 ALA HA H 3.772 0.02 1 394 40 40 ALA HB H 1.294 0.02 1 395 40 40 ALA CA C 55.875 0.2 1 396 40 40 ALA CB C 17.185 0.2 1 397 40 40 ALA N N 121.385 0.2 1 398 41 41 LYS H H 7.681 0.02 1 399 41 41 LYS HA H 3.922 0.02 1 400 41 41 LYS HB2 H 2.007 0.02 2 401 41 41 LYS HB3 H 1.914 0.02 2 402 41 41 LYS HG2 H 1.513 0.02 2 403 41 41 LYS HG3 H 1.585 0.02 2 404 41 41 LYS HD2 H 1.743 0.02 2 405 41 41 LYS HD3 H 1.771 0.02 2 406 41 41 LYS HE2 H 2.997 0.02 2 407 41 41 LYS HE3 H 3.032 0.02 2 408 41 41 LYS CA C 59.759 0.2 1 409 41 41 LYS CB C 32.611 0.2 1 410 41 41 LYS CG C 25.618 0.2 1 411 41 41 LYS CD C 29.641 0.2 1 412 41 41 LYS CE C 42.159 0.2 1 413 41 41 LYS N N 116.991 0.2 1 414 42 42 GLU H H 7.796 0.02 1 415 42 42 GLU HA H 4.028 0.02 1 416 42 42 GLU HB2 H 1.947 0.02 2 417 42 42 GLU HB3 H 2.105 0.02 2 418 42 42 GLU HG2 H 2.397 0.02 2 419 42 42 GLU HG3 H 2.027 0.02 2 420 42 42 GLU CA C 59.060 0.2 1 421 42 42 GLU CB C 31.495 0.2 1 422 42 42 GLU CG C 36.084 0.2 1 423 42 42 GLU N N 117.121 0.2 1 424 43 43 LEU H H 8.305 0.02 1 425 43 43 LEU HA H 4.539 0.02 1 426 43 43 LEU HB2 H 1.590 0.02 2 427 43 43 LEU HB3 H 1.262 0.02 2 428 43 43 LEU HG H 1.549 0.02 1 429 43 43 LEU HD1 H 0.677 0.02 1 430 43 43 LEU HD2 H 0.797 0.02 1 431 43 43 LEU CA C 55.177 0.2 1 432 43 43 LEU CB C 45.062 0.2 1 433 43 43 LEU CG C 26.774 0.2 1 434 43 43 LEU CD1 C 23.333 0.2 2 435 43 43 LEU CD2 C 26.610 0.2 2 436 43 43 LEU N N 112.754 0.2 1 437 44 44 SER H H 8.255 0.02 1 438 44 44 SER HA H 4.707 0.02 1 439 44 44 SER HB2 H 4.209 0.02 2 440 44 44 SER HB3 H 3.767 0.02 2 441 44 44 SER CA C 57.490 0.2 1 442 44 44 SER CB C 65.461 0.2 1 443 44 44 SER N N 110.514 0.2 1 444 45 45 ILE H H 9.238 0.02 1 445 45 45 ILE HA H 4.419 0.02 1 446 45 45 ILE HB H 2.281 0.02 1 447 45 45 ILE HG12 H 0.967 0.02 2 448 45 45 ILE HG13 H 1.026 0.02 2 449 45 45 ILE HG2 H 1.068 0.02 1 450 45 45 ILE HD1 H 0.814 0.02 1 451 45 45 ILE CA C 61.859 0.2 1 452 45 45 ILE CB C 37.129 0.2 1 453 45 45 ILE CG1 C 25.450 0.2 1 454 45 45 ILE CG2 C 17.237 0.2 1 455 45 45 ILE CD1 C 13.747 0.2 1 456 45 45 ILE N N 120.438 0.2 1 457 46 46 ASP H H 7.488 0.02 1 458 46 46 ASP HA H 4.378 0.02 1 459 46 46 ASP HB2 H 2.597 0.02 2 460 46 46 ASP HB3 H 2.419 0.02 2 461 46 46 ASP CA C 52.752 0.2 1 462 46 46 ASP CB C 40.416 0.2 1 463 46 46 ASP N N 120.068 0.2 1 464 47 47 GLY H H 8.562 0.02 1 465 47 47 GLY HA2 H 3.918 0.02 2 466 47 47 GLY HA3 H 3.918 0.02 2 467 47 47 GLY CA C 47.318 0.2 1 468 47 47 GLY N N 114.910 0.2 1 469 48 48 GLY H H 8.328 0.02 1 470 48 48 GLY HA2 H 3.924 0.02 2 471 48 48 GLY HA3 H 3.924 0.02 2 472 48 48 GLY CA C 46.626 0.2 1 473 48 48 GLY N N 106.725 0.2 1 474 49 49 SER H H 7.255 0.02 1 475 49 49 SER HA H 4.560 0.02 1 476 49 49 SER HB2 H 3.710 0.02 2 477 49 49 SER HB3 H 3.774 0.02 2 478 49 49 SER CA C 59.559 0.2 1 479 49 49 SER CB C 65.469 0.2 1 480 49 49 SER N N 110.646 0.2 1 481 50 50 ALA H H 8.571 0.02 1 482 50 50 ALA HA H 3.826 0.02 1 483 50 50 ALA HB H 1.457 0.02 1 484 50 50 ALA CA C 56.870 0.2 1 485 50 50 ALA CB C 19.385 0.2 1 486 50 50 ALA N N 130.821 0.2 1 487 51 51 LYS H H 7.761 0.02 1 488 51 51 LYS HA H 4.237 0.02 1 489 51 51 LYS HB2 H 1.890 0.02 2 490 51 51 LYS HB3 H 2.007 0.02 2 491 51 51 LYS HG2 H 1.557 0.02 2 492 51 51 LYS HG3 H 1.532 0.02 2 493 51 51 LYS HD2 H 1.762 0.02 2 494 51 51 LYS HD3 H 1.680 0.02 2 495 51 51 LYS HE2 H 3.054 0.02 2 496 51 51 LYS HE3 H 3.021 0.02 2 497 51 51 LYS CA C 57.587 0.2 1 498 51 51 LYS CB C 32.118 0.2 1 499 51 51 LYS CG C 25.155 0.2 1 500 51 51 LYS CD C 29.265 0.2 1 501 51 51 LYS CE C 42.466 0.2 1 502 51 51 LYS N N 110.700 0.2 1 503 52 52 ARG H H 7.650 0.02 1 504 52 52 ARG HA H 4.787 0.02 1 505 52 52 ARG HB2 H 1.837 0.02 2 506 52 52 ARG HB3 H 2.126 0.02 2 507 52 52 ARG HG2 H 1.705 0.02 2 508 52 52 ARG HG3 H 1.604 0.02 2 509 52 52 ARG HD2 H 3.275 0.02 2 510 52 52 ARG HD3 H 3.303 0.02 2 511 52 52 ARG CA C 54.202 0.2 1 512 52 52 ARG CB C 29.504 0.2 1 513 52 52 ARG CG C 27.358 0.2 1 514 52 52 ARG CD C 43.769 0.2 1 515 52 52 ARG N N 120.280 0.2 1 516 53 53 ASP H H 8.157 0.02 1 517 53 53 ASP HA H 4.401 0.02 1 518 53 53 ASP HB2 H 2.988 0.02 2 519 53 53 ASP HB3 H 3.032 0.02 2 520 53 53 ASP CA C 56.347 0.2 1 521 53 53 ASP CB C 38.622 0.2 1 522 53 53 ASP N N 117.809 0.2 1 523 54 54 GLY H H 8.279 0.02 1 524 54 54 GLY HA2 H 4.437 0.02 2 525 54 54 GLY HA3 H 3.742 0.02 2 526 54 54 GLY CA C 45.628 0.2 1 527 54 54 GLY N N 104.041 0.2 1 528 55 55 SER H H 7.524 0.02 1 529 55 55 SER HA H 4.578 0.02 1 530 55 55 SER HB2 H 3.942 0.02 2 531 55 55 SER HB3 H 3.988 0.02 2 532 55 55 SER CA C 59.851 0.2 1 533 55 55 SER CB C 64.102 0.2 1 534 55 55 SER N N 113.436 0.2 1 535 56 56 LEU H H 8.818 0.02 1 536 56 56 LEU HA H 4.491 0.02 1 537 56 56 LEU HB2 H 1.462 0.02 2 538 56 56 LEU HB3 H 1.784 0.02 2 539 56 56 LEU HG H 1.675 0.02 1 540 56 56 LEU HD1 H 0.178 0.02 1 541 56 56 LEU HD2 H 0.591 0.02 1 542 56 56 LEU CA C 54.138 0.2 1 543 56 56 LEU CB C 43.260 0.2 1 544 56 56 LEU CG C 26.619 0.2 1 545 56 56 LEU CD1 C 26.619 0.2 2 546 56 56 LEU CD2 C 22.649 0.2 2 547 56 56 LEU N N 126.328 0.2 1 548 57 57 GLY H H 8.072 0.02 1 549 57 57 GLY HA2 H 3.550 0.02 2 550 57 57 GLY HA3 H 4.226 0.02 2 551 57 57 GLY CA C 45.195 0.2 1 552 57 57 GLY N N 107.077 0.2 1 553 58 58 TYR H H 8.348 0.02 1 554 58 58 TYR HA H 5.191 0.02 1 555 58 58 TYR HB2 H 2.827 0.02 2 556 58 58 TYR HB3 H 2.500 0.02 2 557 58 58 TYR HD1 H 6.789 0.02 3 558 58 58 TYR HD2 H 6.789 0.02 3 559 58 58 TYR HE1 H 6.690 0.02 3 560 58 58 TYR HE2 H 6.690 0.02 3 561 58 58 TYR CA C 57.850 0.2 1 562 58 58 TYR CB C 40.674 0.2 1 563 58 58 TYR CD1 C 132.752 0.2 3 564 58 58 TYR CD2 C 132.752 0.2 3 565 58 58 TYR CE1 C 118.250 0.2 3 566 58 58 TYR CE2 C 118.250 0.2 3 567 58 58 TYR N N 115.734 0.2 1 568 59 59 PHE H H 9.136 0.02 1 569 59 59 PHE HA H 5.037 0.02 1 570 59 59 PHE HB2 H 3.262 0.02 2 571 59 59 PHE HB3 H 3.159 0.02 2 572 59 59 PHE HD1 H 7.292 0.02 3 573 59 59 PHE HD2 H 7.292 0.02 3 574 59 59 PHE HE1 H 7.372 0.02 3 575 59 59 PHE HE2 H 7.372 0.02 3 576 59 59 PHE HZ H 7.185 0.02 1 577 59 59 PHE CA C 56.315 0.2 1 578 59 59 PHE CB C 41.590 0.2 1 579 59 59 PHE CD1 C 134.150 0.2 3 580 59 59 PHE CD2 C 134.145 0.2 3 581 59 59 PHE CE1 C 131.189 0.2 3 582 59 59 PHE CE2 C 131.189 0.2 3 583 59 59 PHE CZ C 129.852 0.2 1 584 59 59 PHE N N 118.174 0.2 1 585 60 60 GLY H H 8.594 0.02 1 586 60 60 GLY HA2 H 3.939 0.02 2 587 60 60 GLY HA3 H 5.275 0.02 2 588 60 60 GLY CA C 43.161 0.2 1 589 60 60 GLY N N 106.839 0.2 1 590 61 61 ARG H H 8.833 0.02 1 591 61 61 ARG HA H 4.003 0.02 1 592 61 61 ARG HB2 H 1.572 0.02 2 593 61 61 ARG HB3 H 1.635 0.02 2 594 61 61 ARG HG2 H 0.722 0.02 2 595 61 61 ARG HG3 H 1.203 0.02 2 596 61 61 ARG HD2 H 2.766 0.02 2 597 61 61 ARG HD3 H 2.588 0.02 2 598 61 61 ARG CA C 57.419 0.2 1 599 61 61 ARG CB C 30.298 0.2 1 600 61 61 ARG CG C 28.444 0.2 1 601 61 61 ARG CD C 43.054 0.2 1 602 61 61 ARG N N 119.161 0.2 1 603 62 62 GLY H H 10.418 0.02 1 604 62 62 GLY HA2 H 4.307 0.02 2 605 62 62 GLY HA3 H 3.803 0.02 2 606 62 62 GLY CA C 45.501 0.2 1 607 62 62 GLY N N 112.714 0.2 1 608 63 63 LYS H H 7.706 0.02 1 609 63 63 LYS HA H 4.386 0.02 1 610 63 63 LYS HB2 H 2.008 0.02 2 611 63 63 LYS HB3 H 1.857 0.02 2 612 63 63 LYS HG2 H 1.383 0.02 2 613 63 63 LYS HG3 H 1.365 0.02 2 614 63 63 LYS HD2 H 1.432 0.02 2 615 63 63 LYS HD3 H 1.411 0.02 2 616 63 63 LYS HE2 H 3.280 0.02 2 617 63 63 LYS HE3 H 3.254 0.02 2 618 63 63 LYS CA C 57.120 0.2 1 619 63 63 LYS CB C 34.862 0.2 1 620 63 63 LYS CG C 20.546 0.2 1 621 63 63 LYS CD C 24.646 0.2 1 622 63 63 LYS CE C 41.642 0.2 1 623 63 63 LYS N N 120.687 0.2 1 624 64 64 MET H H 9.046 0.02 1 625 64 64 MET HA H 4.608 0.02 1 626 64 64 MET HB2 H 1.464 0.02 2 627 64 64 MET HB3 H 1.825 0.02 2 628 64 64 MET HG2 H 1.838 0.02 2 629 64 64 MET HG3 H 1.761 0.02 2 630 64 64 MET HE H 0.907 0.02 1 631 64 64 MET CA C 51.959 0.2 1 632 64 64 MET CB C 33.012 0.2 1 633 64 64 MET CG C 33.255 0.2 1 634 64 64 MET CE C 17.057 0.2 1 635 64 64 MET N N 117.704 0.2 1 636 65 65 VAL H H 8.043 0.02 1 637 65 65 VAL HA H 4.213 0.02 1 638 65 65 VAL HB H 2.531 0.02 1 639 65 65 VAL HG1 H 1.252 0.02 1 640 65 65 VAL HG2 H 1.198 0.02 1 641 65 65 VAL CA C 62.340 0.2 1 642 65 65 VAL CB C 32.801 0.2 1 643 65 65 VAL CG1 C 22.883 0.2 2 644 65 65 VAL CG2 C 19.280 0.2 2 645 65 65 VAL N N 113.540 0.2 1 646 66 66 LYS H H 8.877 0.02 1 647 66 66 LYS HA H 4.203 0.02 1 648 66 66 LYS HB2 H 2.011 0.02 2 649 66 66 LYS HB3 H 1.931 0.02 2 650 66 66 LYS HG2 H 1.443 0.02 2 651 66 66 LYS HG3 H 1.425 0.02 2 652 66 66 LYS HD2 H 1.775 0.02 2 653 66 66 LYS HD3 H 1.760 0.02 2 654 66 66 LYS HE2 H 3.042 0.02 2 655 66 66 LYS HE3 H 3.002 0.02 2 656 66 66 LYS CA C 61.422 0.2 1 657 66 66 LYS CB C 30.433 0.2 1 658 66 66 LYS CG C 24.835 0.2 1 659 66 66 LYS CD C 29.177 0.2 1 660 66 66 LYS CE C 42.223 0.2 1 661 66 66 LYS N N 124.592 0.2 1 662 67 67 PRO HA H 4.451 0.02 1 663 67 67 PRO HB2 H 2.416 0.02 2 664 67 67 PRO HB3 H 1.679 0.02 2 665 67 67 PRO HG2 H 2.260 0.02 2 666 67 67 PRO HG3 H 2.033 0.02 2 667 67 67 PRO HD2 H 3.786 0.02 2 668 67 67 PRO HD3 H 3.857 0.02 2 669 67 67 PRO CA C 66.049 0.2 1 670 67 67 PRO CB C 31.251 0.2 1 671 67 67 PRO CG C 29.342 0.2 1 672 67 67 PRO CD C 49.534 0.2 1 673 68 68 PHE H H 6.997 0.02 1 674 68 68 PHE HA H 3.687 0.02 1 675 68 68 PHE HB2 H 3.456 0.02 2 676 68 68 PHE HB3 H 2.118 0.02 2 677 68 68 PHE HD1 H 6.011 0.02 3 678 68 68 PHE HD2 H 6.011 0.02 3 679 68 68 PHE HE1 H 7.031 0.02 3 680 68 68 PHE HE2 H 7.031 0.02 3 681 68 68 PHE HZ H 7.033 0.02 1 682 68 68 PHE CA C 60.756 0.2 1 683 68 68 PHE CB C 40.182 0.2 1 684 68 68 PHE CD1 C 130.121 0.2 3 685 68 68 PHE CD2 C 130.122 0.2 3 686 68 68 PHE CE1 C 129.030 0.2 3 687 68 68 PHE CE2 C 129.030 0.2 3 688 68 68 PHE CZ C 130.702 0.2 1 689 68 68 PHE N N 115.149 0.2 1 690 69 69 GLU H H 8.562 0.02 1 691 69 69 GLU HA H 3.996 0.02 1 692 69 69 GLU HB2 H 2.281 0.02 2 693 69 69 GLU HB3 H 2.316 0.02 2 694 69 69 GLU HG2 H 2.556 0.02 2 695 69 69 GLU HG3 H 2.260 0.02 2 696 69 69 GLU CA C 60.964 0.2 1 697 69 69 GLU CB C 30.925 0.2 1 698 69 69 GLU CG C 37.944 0.2 1 699 69 69 GLU N N 119.933 0.2 1 700 70 70 ASP H H 9.074 0.02 1 701 70 70 ASP HA H 4.385 0.02 1 702 70 70 ASP HB2 H 2.634 0.02 2 703 70 70 ASP HB3 H 2.584 0.02 2 704 70 70 ASP CA C 57.173 0.2 1 705 70 70 ASP CB C 40.188 0.2 1 706 70 70 ASP N N 116.956 0.2 1 707 71 71 ALA H H 6.888 0.02 1 708 71 71 ALA HA H 4.172 0.02 1 709 71 71 ALA HB H 1.373 0.02 1 710 71 71 ALA CA C 54.315 0.2 1 711 71 71 ALA CB C 20.502 0.2 1 712 71 71 ALA N N 117.745 0.2 1 713 72 72 ALA H H 8.860 0.02 1 714 72 72 ALA HA H 3.746 0.02 1 715 72 72 ALA HB H 1.400 0.02 1 716 72 72 ALA CA C 55.393 0.2 1 717 72 72 ALA CB C 19.084 0.2 1 718 72 72 ALA N N 120.783 0.2 1 719 73 73 PHE H H 8.275 0.02 1 720 73 73 PHE HA H 4.021 0.02 1 721 73 73 PHE HB2 H 3.057 0.02 2 722 73 73 PHE HB3 H 3.279 0.02 2 723 73 73 PHE HD1 H 6.927 0.02 3 724 73 73 PHE HD2 H 6.927 0.02 3 725 73 73 PHE HE1 H 7.657 0.02 3 726 73 73 PHE HE2 H 7.657 0.02 3 727 73 73 PHE HZ H 6.619 0.02 1 728 73 73 PHE CA C 61.566 0.2 1 729 73 73 PHE CB C 38.327 0.2 1 730 73 73 PHE CD1 C 130.606 0.2 3 731 73 73 PHE CD2 C 130.606 0.2 3 732 73 73 PHE CE1 C 136.916 0.2 3 733 73 73 PHE CE2 C 136.916 0.2 3 734 73 73 PHE CZ C 129.342 0.2 1 735 73 73 PHE N N 110.353 0.2 1 736 74 74 ARG H H 7.047 0.02 1 737 74 74 ARG HA H 4.474 0.02 1 738 74 74 ARG HB2 H 1.819 0.02 2 739 74 74 ARG HB3 H 2.026 0.02 2 740 74 74 ARG HG2 H 1.731 0.02 2 741 74 74 ARG HG3 H 1.886 0.02 2 742 74 74 ARG HD2 H 3.256 0.02 2 743 74 74 ARG HD3 H 3.239 0.02 2 744 74 74 ARG CA C 56.367 0.2 1 745 74 74 ARG CB C 31.700 0.2 1 746 74 74 ARG CG C 27.850 0.2 1 747 74 74 ARG CD C 43.804 0.2 1 748 74 74 ARG N N 116.189 0.2 1 749 75 75 LEU H H 7.033 0.02 1 750 75 75 LEU HA H 4.279 0.02 1 751 75 75 LEU HB2 H 1.485 0.02 2 752 75 75 LEU HB3 H 1.746 0.02 2 753 75 75 LEU HG H 2.059 0.02 1 754 75 75 LEU HD1 H 0.561 0.02 1 755 75 75 LEU HD2 H 0.562 0.02 1 756 75 75 LEU CA C 55.001 0.2 1 757 75 75 LEU CB C 43.145 0.2 1 758 75 75 LEU CG C 25.811 0.2 1 759 75 75 LEU CD1 C 21.836 0.2 2 760 75 75 LEU CD2 C 21.989 0.2 2 761 75 75 LEU N N 119.425 0.2 1 762 76 76 GLN H H 9.087 0.02 1 763 76 76 GLN HA H 4.407 0.02 1 764 76 76 GLN HB2 H 1.775 0.02 2 765 76 76 GLN HB3 H 2.197 0.02 2 766 76 76 GLN HG2 H 2.524 0.02 2 767 76 76 GLN HG3 H 2.469 0.02 2 768 76 76 GLN HE21 H 6.922 0.02 2 769 76 76 GLN HE22 H 7.628 0.02 2 770 76 76 GLN CA C 54.459 0.2 1 771 76 76 GLN CB C 29.620 0.2 1 772 76 76 GLN CG C 34.059 0.2 1 773 76 76 GLN N N 121.205 0.2 1 774 76 76 GLN NE2 N 113.574 0.2 1 775 77 77 VAL H H 8.901 0.02 1 776 77 77 VAL HA H 4.403 0.02 1 777 77 77 VAL HB H 2.889 0.02 1 778 77 77 VAL HG1 H 0.765 0.02 1 779 77 77 VAL HG2 H 0.809 0.02 1 780 77 77 VAL CA C 67.583 0.2 1 781 77 77 VAL CB C 28.616 0.2 1 782 77 77 VAL CG1 C 26.541 0.2 2 783 77 77 VAL CG2 C 22.421 0.2 2 784 77 77 VAL N N 121.809 0.2 1 785 78 78 GLY H H 9.049 0.02 1 786 78 78 GLY HA2 H 3.561 0.02 2 787 78 78 GLY HA3 H 4.371 0.02 2 788 78 78 GLY CA C 45.133 0.2 1 789 78 78 GLY N N 117.559 0.2 1 790 79 79 GLU H H 8.093 0.02 1 791 79 79 GLU HA H 4.267 0.02 1 792 79 79 GLU HB2 H 1.966 0.02 2 793 79 79 GLU HB3 H 2.169 0.02 2 794 79 79 GLU HG2 H 2.172 0.02 2 795 79 79 GLU HG3 H 2.335 0.02 2 796 79 79 GLU CA C 56.547 0.2 1 797 79 79 GLU CB C 32.290 0.2 1 798 79 79 GLU CG C 37.025 0.2 1 799 79 79 GLU N N 122.304 0.2 1 800 80 80 VAL H H 8.133 0.02 1 801 80 80 VAL HA H 5.046 0.02 1 802 80 80 VAL HB H 1.906 0.02 1 803 80 80 VAL HG1 H 1.147 0.02 1 804 80 80 VAL HG2 H 0.951 0.02 1 805 80 80 VAL CA C 60.322 0.2 1 806 80 80 VAL CB C 33.557 0.2 1 807 80 80 VAL CG1 C 22.577 0.2 2 808 80 80 VAL CG2 C 21.978 0.2 2 809 80 80 VAL N N 122.253 0.2 1 810 81 81 SER H H 9.927 0.02 1 811 81 81 SER HA H 4.346 0.02 1 812 81 81 SER HB2 H 3.757 0.02 2 813 81 81 SER HB3 H 4.512 0.02 2 814 81 81 SER CA C 59.316 0.2 1 815 81 81 SER CB C 65.988 0.2 1 816 81 81 SER N N 125.484 0.2 1 817 82 82 GLU H H 7.986 0.02 1 818 82 82 GLU HA H 4.623 0.02 1 819 82 82 GLU HB2 H 1.853 0.02 2 820 82 82 GLU HB3 H 2.252 0.02 2 821 82 82 GLU HG2 H 2.380 0.02 2 822 82 82 GLU HG3 H 2.447 0.02 2 823 82 82 GLU CA C 55.651 0.2 1 824 82 82 GLU CB C 28.330 0.2 1 825 82 82 GLU CG C 36.349 0.2 1 826 82 82 GLU N N 116.381 0.2 1 827 83 83 PRO HA H 4.733 0.02 1 828 83 83 PRO HB2 H 2.098 0.02 2 829 83 83 PRO HB3 H 1.887 0.02 2 830 83 83 PRO HG2 H 1.469 0.02 2 831 83 83 PRO HG3 H 2.039 0.02 2 832 83 83 PRO HD2 H 3.862 0.02 2 833 83 83 PRO HD3 H 3.644 0.02 2 834 83 83 PRO CA C 63.682 0.2 1 835 83 83 PRO CB C 31.442 0.2 1 836 83 83 PRO CG C 28.966 0.2 1 837 83 83 PRO CD C 50.079 0.2 1 838 84 84 VAL H H 9.630 0.02 1 839 84 84 VAL HA H 4.361 0.02 1 840 84 84 VAL HB H 1.993 0.02 1 841 84 84 VAL HG1 H 0.786 0.02 1 842 84 84 VAL HG2 H 0.993 0.02 1 843 84 84 VAL CA C 61.251 0.2 1 844 84 84 VAL CB C 35.610 0.2 1 845 84 84 VAL CG1 C 20.888 0.2 2 846 84 84 VAL CG2 C 20.645 0.2 2 847 84 84 VAL N N 127.594 0.2 1 848 85 85 LYS H H 8.827 0.02 1 849 85 85 LYS HA H 4.280 0.02 1 850 85 85 LYS HB2 H 1.424 0.02 2 851 85 85 LYS HB3 H 1.717 0.02 2 852 85 85 LYS HG2 H 1.067 0.02 2 853 85 85 LYS HG3 H 0.695 0.02 2 854 85 85 LYS HD2 H 1.571 0.02 2 855 85 85 LYS HD3 H 1.231 0.02 2 856 85 85 LYS HE2 H 2.924 0.02 2 857 85 85 LYS HE3 H 2.867 0.02 2 858 85 85 LYS CA C 56.161 0.2 1 859 85 85 LYS CB C 33.684 0.2 1 860 85 85 LYS CG C 24.974 0.2 1 861 85 85 LYS CD C 28.939 0.2 1 862 85 85 LYS CE C 42.561 0.2 1 863 85 85 LYS N N 130.184 0.2 1 864 86 86 SER H H 9.594 0.02 1 865 86 86 SER HA H 4.925 0.02 1 866 86 86 SER HB2 H 3.815 0.02 2 867 86 86 SER HB3 H 4.599 0.02 2 868 86 86 SER CA C 56.939 0.2 1 869 86 86 SER CB C 67.836 0.2 1 870 86 86 SER N N 125.071 0.2 1 871 87 87 GLU H H 9.615 0.02 1 872 87 87 GLU HA H 4.120 0.02 1 873 87 87 GLU HB2 H 1.766 0.02 2 874 87 87 GLU HB3 H 1.863 0.02 2 875 87 87 GLU HG2 H 1.196 0.02 2 876 87 87 GLU HG3 H 1.527 0.02 2 877 87 87 GLU CA C 58.085 0.2 1 878 87 87 GLU CB C 29.380 0.2 1 879 87 87 GLU CG C 35.378 0.2 1 880 87 87 GLU N N 118.510 0.2 1 881 88 88 PHE H H 8.817 0.02 1 882 88 88 PHE HA H 4.539 0.02 1 883 88 88 PHE HB2 H 2.627 0.02 2 884 88 88 PHE HB3 H 3.325 0.02 2 885 88 88 PHE HD1 H 7.402 0.02 3 886 88 88 PHE HD2 H 7.402 0.02 3 887 88 88 PHE HE1 H 7.268 0.02 3 888 88 88 PHE HE2 H 7.268 0.02 3 889 88 88 PHE CA C 58.501 0.2 1 890 88 88 PHE CB C 40.159 0.2 1 891 88 88 PHE CD1 C 130.544 0.2 3 892 88 88 PHE CD2 C 130.544 0.2 3 893 88 88 PHE CE1 C 130.196 0.2 3 894 88 88 PHE CE2 C 130.196 0.2 3 895 88 88 PHE N N 118.385 0.2 1 896 89 89 GLY H H 7.405 0.02 1 897 89 89 GLY HA2 H 4.438 0.02 2 898 89 89 GLY HA3 H 3.696 0.02 2 899 89 89 GLY CA C 45.088 0.2 1 900 89 89 GLY N N 107.269 0.2 1 901 90 90 TYR H H 9.119 0.02 1 902 90 90 TYR HA H 5.080 0.02 1 903 90 90 TYR HB2 H 2.214 0.02 2 904 90 90 TYR HB3 H 2.583 0.02 2 905 90 90 TYR HD1 H 6.706 0.02 3 906 90 90 TYR HD2 H 6.706 0.02 3 907 90 90 TYR HE1 H 6.875 0.02 3 908 90 90 TYR HE2 H 6.875 0.02 3 909 90 90 TYR CA C 57.336 0.2 1 910 90 90 TYR CB C 41.829 0.2 1 911 90 90 TYR CD1 C 132.244 0.2 3 912 90 90 TYR CD2 C 132.244 0.2 3 913 90 90 TYR CE1 C 118.136 0.2 3 914 90 90 TYR CE2 C 118.136 0.2 3 915 90 90 TYR N N 119.181 0.2 1 916 91 91 HIS H H 9.879 0.02 1 917 91 91 HIS HA H 5.557 0.02 1 918 91 91 HIS HB2 H 3.038 0.02 2 919 91 91 HIS HB3 H 3.214 0.02 2 920 91 91 HIS HD2 H 7.167 0.02 1 921 91 91 HIS HE1 H 7.673 0.02 1 922 91 91 HIS CA C 54.446 0.2 1 923 91 91 HIS CB C 31.297 0.2 1 924 91 91 HIS CD2 C 117.138 0.2 1 925 91 91 HIS CE1 C 137.028 0.2 1 926 91 91 HIS N N 120.399 0.2 1 927 92 92 VAL H H 9.102 0.02 1 928 92 92 VAL HA H 3.987 0.02 1 929 92 92 VAL HB H 1.855 0.02 1 930 92 92 VAL HG1 H 0.747 0.02 1 931 92 92 VAL HG2 H 0.810 0.02 1 932 92 92 VAL CA C 63.928 0.2 1 933 92 92 VAL CB C 33.222 0.2 1 934 92 92 VAL CG1 C 20.770 0.2 2 935 92 92 VAL CG2 C 21.531 0.2 2 936 92 92 VAL N N 122.606 0.2 1 937 93 93 ILE H H 8.623 0.02 1 938 93 93 ILE HA H 4.779 0.02 1 939 93 93 ILE HB H 1.362 0.02 1 940 93 93 ILE HG12 H 1.481 0.02 2 941 93 93 ILE HG13 H 0.545 0.02 2 942 93 93 ILE HG2 H 0.643 0.02 1 943 93 93 ILE HD1 H -0.100 0.02 1 944 93 93 ILE CA C 60.936 0.2 1 945 93 93 ILE CB C 41.772 0.2 1 946 93 93 ILE CG1 C 27.862 0.2 1 947 93 93 ILE CG2 C 17.878 0.2 1 948 93 93 ILE CD1 C 13.981 0.2 1 949 93 93 ILE N N 128.087 0.2 1 950 94 94 LYS H H 8.881 0.02 1 951 94 94 LYS HA H 5.311 0.02 1 952 94 94 LYS HB2 H 0.719 0.02 2 953 94 94 LYS HB3 H 0.604 0.02 2 954 94 94 LYS HG2 H 0.613 0.02 2 955 94 94 LYS HG3 H 0.838 0.02 2 956 94 94 LYS HD2 H 1.115 0.02 2 957 94 94 LYS HD3 H 0.931 0.02 2 958 94 94 LYS HE2 H 2.656 0.02 2 959 94 94 LYS HE3 H 2.628 0.02 2 960 94 94 LYS CA C 54.233 0.2 1 961 94 94 LYS CB C 36.488 0.2 1 962 94 94 LYS CG C 25.369 0.2 1 963 94 94 LYS CD C 30.125 0.2 1 964 94 94 LYS CE C 42.276 0.2 1 965 94 94 LYS N N 125.877 0.2 1 966 95 95 ARG H H 7.955 0.02 1 967 95 95 ARG HA H 5.023 0.02 1 968 95 95 ARG HB2 H 1.507 0.02 2 969 95 95 ARG HB3 H 2.123 0.02 2 970 95 95 ARG HG2 H 1.728 0.02 2 971 95 95 ARG HG3 H 1.877 0.02 2 972 95 95 ARG HD2 H 3.174 0.02 2 973 95 95 ARG HD3 H 3.250 0.02 2 974 95 95 ARG CA C 56.014 0.2 1 975 95 95 ARG CB C 29.757 0.2 1 976 95 95 ARG CG C 28.044 0.2 1 977 95 95 ARG CD C 43.592 0.2 1 978 95 95 ARG N N 126.274 0.2 1 979 96 96 LEU H H 9.017 0.02 1 980 96 96 LEU HA H 4.587 0.02 1 981 96 96 LEU HB2 H 1.082 0.02 2 982 96 96 LEU HB3 H 1.689 0.02 2 983 96 96 LEU HG H 1.472 0.02 1 984 96 96 LEU HD1 H 0.771 0.02 1 985 96 96 LEU HD2 H 0.722 0.02 1 986 96 96 LEU CA C 54.521 0.2 1 987 96 96 LEU CB C 44.384 0.2 1 988 96 96 LEU CG C 28.318 0.2 1 989 96 96 LEU CD1 C 24.900 0.2 2 990 96 96 LEU CD2 C 23.403 0.2 2 991 96 96 LEU N N 129.551 0.2 1 992 97 97 GLY H H 7.956 0.02 1 993 97 97 GLY HA2 H 3.595 0.02 2 994 97 97 GLY HA3 H 3.939 0.02 2 995 97 97 GLY CA C 47.197 0.2 1 996 97 97 GLY N N 114.322 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name CsPinA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 ASP N 2.442 0.263 2 9 LYS N 2.046 0.067 3 10 ILE N 2.224 0.049 4 11 LYS N 2.256 0.088 5 12 CYS N 2.383 0.083 6 13 SER N 2.308 0.081 7 14 HIS N 2.482 0.117 8 15 ILE N 2.137 0.055 9 16 LEU N 2.417 0.086 10 17 VAL N 2.319 0.077 11 18 LYS N 2.123 0.067 12 19 LYS N 2.159 0.057 13 20 GLN N 2.477 0.094 14 22 GLU N 2.328 0.074 15 23 ALA N 2.311 0.049 16 24 LEU N 2.302 0.038 17 25 ALA N 2.318 0.025 18 26 VAL N 2.258 0.029 19 27 GLN N 2.262 0.058 20 28 GLU N 2.282 0.028 21 29 ARG N 2.281 0.041 22 30 LEU N 2.374 0.064 23 31 LYS N 2.280 0.024 24 32 ALA N 2.201 0.023 25 33 GLY N 2.073 0.023 26 34 GLU N 2.217 0.025 27 35 LYS N 2.081 0.036 28 36 PHE N 2.389 0.158 29 37 GLY N 2.520 0.099 30 38 LYS N 1.991 0.062 31 39 LEU N 2.264 0.054 32 40 ALA N 2.336 0.066 33 41 LYS N 2.216 0.013 34 42 GLU N 2.173 0.031 35 43 LEU N 2.239 0.021 36 44 SER N 2.337 0.055 37 45 ILE N 2.421 0.096 38 46 ASP N 2.359 0.094 39 48 GLY N 2.428 0.261 40 49 SER N 2.313 0.103 41 50 ALA N 2.606 0.150 42 51 LYS N 2.337 0.097 43 52 ARG N 2.259 0.102 44 53 ASP N 2.434 0.146 45 54 GLY N 2.534 0.135 46 55 SER N 2.399 0.087 47 56 LEU N 2.406 0.111 48 57 GLY N 2.291 0.096 49 58 TYR N 2.349 0.065 50 59 PHE N 2.294 0.034 51 60 GLY N 2.194 0.045 52 61 ARG N 2.047 0.068 53 62 GLY N 2.268 0.086 54 63 LYS N 2.165 0.098 55 64 MET N 2.264 0.074 56 65 VAL N 2.088 0.072 57 66 LYS N 2.469 0.107 58 68 PHE N 2.358 0.044 59 69 GLU N 2.359 0.078 60 70 ASP N 2.324 0.056 61 71 ALA N 2.217 0.073 62 72 ALA N 2.354 0.030 63 73 PHE N 2.337 0.055 64 74 ARG N 2.135 0.046 65 75 LEU N 2.254 0.042 66 76 GLN N 2.006 0.054 67 77 VAL N 2.137 0.055 68 78 GLY N 2.264 0.074 69 79 GLU N 2.166 0.027 70 80 VAL N 2.181 0.041 71 81 SER N 2.360 0.040 72 82 GLU N 1.971 0.041 73 84 VAL N 2.146 0.058 74 85 LYS N 2.207 0.027 75 86 SER N 2.007 0.052 76 87 GLU N 2.184 0.162 77 88 PHE N 2.283 0.059 78 89 GLY N 2.159 0.042 79 90 TYR N 2.098 0.028 80 91 HIS N 2.289 0.043 81 92 VAL N 2.267 0.050 82 93 ILE N 2.198 0.079 83 94 LYS N 2.308 0.056 84 95 ARG N 2.248 0.046 85 96 LEU N 2.214 0.131 86 97 GLY N 2.182 0.051 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name CsPinA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 ASP N 1.769 0.052 2 9 LYS N 1.595 0.014 3 10 ILE N 1.634 0.040 4 11 LYS N 1.663 0.017 5 12 CYS N 1.678 0.024 6 13 SER N 1.645 0.031 7 14 HIS N 1.676 0.030 8 15 ILE N 1.529 0.021 9 16 LEU N 1.672 0.035 10 17 VAL N 1.633 0.026 11 18 LYS N 1.507 0.012 12 19 LYS N 1.521 0.019 13 20 GLN N 1.655 0.032 14 22 GLU N 1.711 0.018 15 23 ALA N 1.665 0.030 16 24 LEU N 1.657 0.019 17 25 ALA N 1.720 0.013 18 26 VAL N 1.565 0.013 19 27 GLN N 1.656 0.016 20 28 GLU N 1.732 0.031 21 29 ARG N 1.754 0.036 22 30 LEU N 1.640 0.018 23 31 LYS N 1.832 0.045 24 32 ALA N 1.580 0.007 25 33 GLY N 1.582 0.016 26 34 GLU N 1.619 0.013 27 35 LYS N 1.532 0.023 28 36 PHE N 1.671 0.053 29 37 GLY N 1.754 0.029 30 38 LYS N 1.657 0.032 31 39 LEU N 1.644 0.031 32 40 ALA N 1.707 0.028 33 41 LYS N 1.580 0.016 34 42 GLU N 1.715 0.032 35 43 LEU N 1.591 0.031 36 44 SER N 1.639 0.018 37 45 ILE N 1.668 0.060 38 46 ASP N 1.662 0.024 39 48 GLY N 1.650 0.088 40 49 SER N 1.631 0.028 41 50 ALA N 1.726 0.024 42 51 LYS N 1.782 0.037 43 52 ARG N 1.727 0.037 44 53 ASP N 1.734 0.061 45 54 GLY N 1.726 0.019 46 55 SER N 1.675 0.023 47 56 LEU N 1.659 0.052 48 57 GLY N 1.569 0.038 49 58 TYR N 1.664 0.045 50 59 PHE N 1.692 0.030 51 60 GLY N 1.603 0.019 52 61 ARG N 1.476 0.015 53 62 GLY N 1.483 0.021 54 63 LYS N 1.586 0.030 55 64 MET N 1.677 0.022 56 65 VAL N 1.442 0.010 57 66 LYS N 1.797 0.044 58 68 PHE N 1.681 0.027 59 69 GLU N 1.628 0.022 60 70 ASP N 1.639 0.020 61 71 ALA N 1.676 0.012 62 72 ALA N 1.694 0.017 63 73 PHE N 1.639 0.018 64 74 ARG N 1.556 0.019 65 75 LEU N 1.677 0.023 66 76 GLN N 1.496 0.040 67 77 VAL N 1.529 0.021 68 78 GLY N 1.677 0.022 69 79 GLU N 1.600 0.025 70 80 VAL N 1.663 0.028 71 81 SER N 1.766 0.029 72 82 GLU N 1.424 0.017 73 84 VAL N 1.666 0.036 74 85 LYS N 1.737 0.041 75 86 SER N 1.549 0.018 76 87 GLU N 1.658 0.090 77 88 PHE N 1.600 0.016 78 89 GLY N 1.599 0.029 79 90 TYR N 1.536 0.035 80 91 HIS N 1.637 0.045 81 92 VAL N 1.630 0.023 82 93 ILE N 1.641 0.049 83 94 LYS N 1.724 0.034 84 95 ARG N 1.678 0.025 85 96 LEU N 1.728 0.012 86 97 GLY N 1.559 0.031 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name CsPinA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 ASP N 1.835 0.149 2 9 LYS N 1.456 0.038 3 10 ILE N 1.395 0.033 4 11 LYS N 1.452 0.041 5 12 CYS N 1.389 0.042 6 13 SER N 1.400 0.033 7 14 HIS N 1.478 0.050 8 15 ILE N 1.253 0.025 9 16 LEU N 1.477 0.040 10 17 VAL N 1.340 0.018 11 18 LYS N 1.299 0.022 12 19 LYS N 1.301 0.022 13 20 GLN N 1.531 0.061 14 22 GLU N 1.425 0.024 15 23 ALA N 1.403 0.017 16 24 LEU N 1.390 0.013 17 25 ALA N 1.336 0.014 18 26 VAL N 1.293 0.013 19 27 GLN N 1.333 0.014 20 28 GLU N 1.298 0.013 21 29 ARG N 1.437 0.021 22 30 LEU N 1.334 0.019 23 31 LYS N 1.454 0.024 24 32 ALA N 1.306 0.007 25 33 GLY N 1.295 0.012 26 34 GLU N 1.358 0.017 27 35 LYS N 1.211 0.017 28 36 PHE N 1.527 0.099 29 37 GLY N 1.561 0.047 30 38 LYS N 1.326 0.025 31 39 LEU N 1.361 0.018 32 40 ALA N 1.422 0.035 33 41 LYS N 1.388 0.016 34 42 GLU N 1.340 0.014 35 43 LEU N 1.335 0.019 36 44 SER N 1.365 0.035 37 45 ILE N 1.415 0.031 38 46 ASP N 1.487 0.037 39 48 GLY N 1.640 0.141 40 49 SER N 1.646 0.086 41 50 ALA N 1.701 0.055 42 51 LYS N 1.575 0.061 43 52 ARG N 1.589 0.055 44 53 ASP N 1.624 0.089 45 54 GLY N 1.530 0.061 46 55 SER N 1.474 0.059 47 56 LEU N 1.481 0.045 48 57 GLY N 1.414 0.048 49 58 TYR N 1.394 0.043 50 59 PHE N 1.435 0.034 51 60 GLY N 1.388 0.045 52 61 ARG N 1.336 0.040 53 62 GLY N 1.416 0.055 54 63 LYS N 1.450 0.059 55 64 MET N 1.363 0.035 56 65 VAL N 1.251 0.029 57 66 LYS N 1.535 0.052 58 68 PHE N 1.392 0.027 59 69 GLU N 1.404 0.036 60 70 ASP N 1.381 0.032 61 71 ALA N 1.347 0.020 62 72 ALA N 1.407 0.019 63 73 PHE N 1.365 0.035 64 74 ARG N 1.272 0.024 65 75 LEU N 1.355 0.022 66 76 GLN N 1.241 0.026 67 77 VAL N 1.253 0.025 68 78 GLY N 1.363 0.035 69 79 GLU N 1.303 0.024 70 80 VAL N 1.339 0.027 71 81 SER N 1.387 0.022 72 82 GLU N 1.140 0.017 73 84 VAL N 1.322 0.018 74 85 LYS N 1.374 0.026 75 86 SER N 1.278 0.028 76 87 GLU N 1.497 0.086 77 88 PHE N 1.413 0.022 78 89 GLY N 1.295 0.030 79 90 TYR N 1.272 0.022 80 91 HIS N 1.300 0.027 81 92 VAL N 1.331 0.027 82 93 ILE N 1.336 0.028 83 94 LYS N 1.397 0.028 84 95 ARG N 1.437 0.028 85 96 LEU N 1.430 0.032 86 97 GLY N 1.335 0.033 stop_ save_ save_heteronuclear_T1_list_4 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name CsPinA _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 8 ASP N 1.579 0.137 2 9 LYS N 1.257 0.043 3 10 ILE N 1.072 0.037 4 11 LYS N 1.139 0.045 5 12 CYS N 1.080 0.044 6 13 SER N 1.083 0.040 7 14 HIS N 1.188 0.042 8 15 ILE N 0.985 0.024 9 16 LEU N 1.156 0.024 10 17 VAL N 1.086 0.027 11 18 LYS N 0.998 0.034 12 19 LYS N 1.018 0.025 13 20 GLN N 1.303 0.048 14 22 GLU N 1.159 0.034 15 23 ALA N 1.169 0.026 16 24 LEU N 1.061 0.028 17 25 ALA N 1.164 0.025 18 26 VAL N 1.090 0.019 19 27 GLN N 1.160 0.017 20 28 GLU N 1.148 0.020 21 29 ARG N 1.129 0.035 22 30 LEU N 1.182 0.023 23 31 LYS N 1.203 0.024 24 32 ALA N 1.077 0.018 25 33 GLY N 1.013 0.022 26 34 GLU N 1.101 0.024 27 35 LYS N 0.978 0.021 28 36 PHE N 1.222 0.086 29 37 GLY N 1.306 0.051 30 38 LYS N 1.121 0.035 31 39 LEU N 1.099 0.024 32 40 ALA N 1.197 0.031 33 41 LYS N 1.154 0.021 34 42 GLU N 1.127 0.027 35 43 LEU N 1.114 0.017 36 44 SER N 1.123 0.034 37 45 ILE N 1.103 0.037 38 46 ASP N 1.167 0.040 39 48 GLY N 1.333 0.118 40 49 SER N 1.288 0.083 41 50 ALA N 1.274 0.057 42 51 LYS N 1.303 0.062 43 52 ARG N 1.232 0.063 44 53 ASP N 1.284 0.076 45 54 GLY N 1.239 0.050 46 55 SER N 1.075 0.061 47 56 LEU N 1.164 0.054 48 57 GLY N 1.112 0.052 49 58 TYR N 1.158 0.039 50 59 PHE N 1.140 0.038 51 60 GLY N 1.118 0.029 52 61 ARG N 1.046 0.043 53 62 GLY N 1.144 0.056 54 63 LYS N 1.150 0.058 55 64 MET N 1.088 0.036 56 65 VAL N 0.996 0.031 57 66 LYS N 1.211 0.052 58 68 PHE N 1.107 0.033 59 69 GLU N 1.106 0.044 60 70 ASP N 1.076 0.037 61 71 ALA N 1.083 0.035 62 72 ALA N 1.213 0.025 63 73 PHE N 1.123 0.034 64 74 ARG N 1.015 0.023 65 75 LEU N 1.111 0.031 66 76 GLN N 0.953 0.024 67 77 VAL N 0.985 0.024 68 78 GLY N 1.088 0.036 69 79 GLU N 1.058 0.025 70 80 VAL N 1.065 0.023 71 81 SER N 1.182 0.020 72 82 GLU N 0.944 0.021 73 84 VAL N 1.085 0.018 74 85 LYS N 1.083 0.021 75 86 SER N 1.079 0.023 76 87 GLU N 1.212 0.072 77 88 PHE N 1.097 0.040 78 89 GLY N 1.113 0.028 79 90 TYR N 1.023 0.016 80 91 HIS N 1.017 0.030 81 92 VAL N 1.071 0.020 82 93 ILE N 1.106 0.019 83 94 LYS N 1.170 0.030 84 95 ARG N 1.154 0.033 85 96 LEU N 1.138 0.030 86 97 GLY N 1.087 0.042 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name CsPinA _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 ASP N 8.340 0.348 . . 2 9 LYS N 8.378 0.073 . . 3 10 ILE N 11.614 0.308 . . 4 11 LYS N 10.501 0.217 . . 5 12 CYS N 9.970 0.373 . . 6 13 SER N 10.390 0.213 . . 7 14 HIS N 10.995 0.346 . . 8 15 ILE N 11.193 0.276 . . 9 16 LEU N 11.000 0.493 . . 10 17 VAL N 11.707 0.613 . . 11 18 LYS N 11.567 0.252 . . 12 19 LYS N 10.686 0.140 . . 13 20 GLN N 11.074 0.371 . . 14 22 GLU N 11.144 0.397 . . 15 23 ALA N 10.812 0.291 . . 16 24 LEU N 10.739 0.178 . . 17 25 ALA N 11.316 0.157 . . 18 26 VAL N 10.929 0.149 . . 19 27 GLN N 11.233 0.166 . . 20 28 GLU N 10.772 0.167 . . 21 29 ARG N 10.576 0.178 . . 22 30 LEU N 11.349 0.257 . . 23 31 LYS N 9.857 0.098 . . 24 32 ALA N 10.586 0.141 . . 25 33 GLY N 10.507 0.285 . . 26 34 GLU N 10.662 0.081 . . 27 35 LYS N 10.466 0.431 . . 28 36 PHE N 10.821 0.456 . . 29 37 GLY N 10.740 0.238 . . 30 38 LYS N 10.111 0.459 . . 31 39 LEU N 11.111 0.252 . . 32 40 ALA N 10.655 0.304 . . 33 41 LYS N 11.154 0.298 . . 34 42 GLU N 11.239 0.289 . . 35 43 LEU N 11.207 0.195 . . 36 44 SER N 11.262 0.157 . . 37 45 ILE N 11.400 0.366 . . 38 46 ASP N 10.915 0.320 . . 39 48 GLY N 11.040 0.311 . . 40 49 SER N 11.700 0.435 . . 41 50 ALA N 13.772 0.399 . . 42 51 LYS N 13.271 0.367 . . 43 52 ARG N 10.286 0.223 . . 44 53 ASP N 11.966 0.305 . . 45 54 GLY N 11.497 0.210 . . 46 55 SER N 11.289 0.392 . . 47 56 LEU N 11.342 0.319 . . 48 57 GLY N 11.269 0.189 . . 49 58 TYR N 11.253 0.099 . . 50 59 PHE N 10.488 0.365 . . 51 60 GLY N 10.705 0.231 . . 52 61 ARG N 11.392 0.238 . . 53 62 GLY N 12.457 0.313 . . 54 63 LYS N 10.286 0.223 . . 55 64 MET N 11.281 0.254 . . 56 65 VAL N 10.980 0.696 . . 57 66 LYS N 11.020 0.702 . . 58 68 PHE N 10.564 0.655 . . 59 69 GLU N 10.863 0.244 . . 60 70 ASP N 10.894 0.167 . . 61 71 ALA N 10.768 0.325 . . 62 72 ALA N 10.946 0.317 . . 63 73 PHE N 11.262 0.157 . . 64 74 ARG N 10.894 0.147 . . 65 75 LEU N 10.162 0.193 . . 66 76 GLN N 10.939 0.398 . . 67 77 VAL N 11.193 0.276 . . 68 78 GLY N 11.281 0.254 . . 69 79 GLU N 11.361 0.186 . . 70 80 VAL N 9.903 0.192 . . 71 81 SER N 10.929 0.200 . . 72 82 GLU N 11.526 0.291 . . 73 84 VAL N 10.284 0.392 . . 74 85 LYS N 10.590 0.210 . . 75 86 SER N 12.251 0.342 . . 76 87 GLU N 12.502 0.524 . . 77 88 PHE N 11.548 0.340 . . 78 89 GLY N 11.596 0.337 . . 79 90 TYR N 11.774 0.266 . . 80 91 HIS N 11.041 0.478 . . 81 92 VAL N 11.236 0.297 . . 82 93 ILE N 10.714 0.299 . . 83 94 LYS N 10.588 0.227 . . 84 95 ARG N 11.365 0.340 . . 85 96 LEU N 10.553 0.451 . . 86 97 GLY N 10.573 0.252 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name CsPinA _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 ASP N 7.395 0.252 . . 2 9 LYS N 8.905 0.066 . . 3 10 ILE N 11.118 0.167 . . 4 11 LYS N 10.262 0.153 . . 5 12 CYS N 11.542 0.131 . . 6 13 SER N 11.334 0.153 . . 7 14 HIS N 12.267 0.302 . . 8 15 ILE N 11.739 0.081 . . 9 16 LEU N 11.312 0.239 . . 10 17 VAL N 12.309 0.155 . . 11 18 LYS N 11.911 0.204 . . 12 19 LYS N 10.658 0.157 . . 13 20 GLN N 11.246 0.277 . . 14 22 GLU N 11.374 0.131 . . 15 23 ALA N 11.680 0.086 . . 16 24 LEU N 11.710 0.067 . . 17 25 ALA N 11.355 0.094 . . 18 26 VAL N 11.513 0.105 . . 19 27 GLN N 11.825 0.047 . . 20 28 GLU N 11.738 0.090 . . 21 29 ARG N 10.677 0.133 . . 22 30 LEU N 11.516 0.073 . . 23 31 LYS N 9.714 0.149 . . 24 32 ALA N 11.307 0.117 . . 25 33 GLY N 11.226 0.155 . . 26 34 GLU N 11.353 0.130 . . 27 35 LYS N 11.558 0.161 . . 28 36 PHE N 12.155 0.317 . . 29 37 GLY N 12.060 0.267 . . 30 38 LYS N 10.893 0.149 . . 31 39 LEU N 11.954 0.143 . . 32 40 ALA N 10.754 0.174 . . 33 41 LYS N 11.711 0.108 . . 34 42 GLU N 11.803 0.106 . . 35 43 LEU N 11.406 0.169 . . 36 44 SER N 11.367 0.171 . . 37 45 ILE N 12.144 0.305 . . 38 46 ASP N 12.376 0.132 . . 39 48 GLY N 10.705 0.245 . . 40 49 SER N 14.044 0.184 . . 41 50 ALA N 15.619 0.198 . . 42 51 LYS N 15.360 0.203 . . 43 52 ARG N 11.072 0.255 . . 44 53 ASP N 13.376 0.253 . . 45 54 GLY N 13.661 0.437 . . 46 55 SER N 11.822 0.182 . . 47 56 LEU N 11.615 0.163 . . 48 57 GLY N 11.918 0.209 . . 49 58 TYR N 11.182 0.181 . . 50 59 PHE N 11.636 0.112 . . 51 60 GLY N 10.811 0.264 . . 52 61 ARG N 11.360 0.169 . . 53 62 GLY N 13.820 0.431 . . 54 63 LYS N 10.579 0.121 . . 55 64 MET N 12.059 0.130 . . 56 65 VAL N 12.053 0.160 . . 57 66 LYS N 11.578 0.269 . . 58 68 PHE N 11.502 0.118 . . 59 69 GLU N 11.520 0.205 . . 60 70 ASP N 11.984 0.153 . . 61 71 ALA N 11.673 0.084 . . 62 72 ALA N 11.739 0.092 . . 63 73 PHE N 11.367 0.171 . . 64 74 ARG N 11.374 0.111 . . 65 75 LEU N 11.233 0.106 . . 66 76 GLN N 12.009 0.132 . . 67 77 VAL N 11.739 0.081 . . 68 78 GLY N 12.059 0.130 . . 69 79 GLU N 11.820 0.173 . . 70 80 VAL N 9.906 0.079 . . 71 81 SER N 11.251 0.284 . . 72 82 GLU N 11.737 0.132 . . 73 84 VAL N 10.641 0.172 . . 74 85 LYS N 10.938 0.168 . . 75 86 SER N 12.547 0.260 . . 76 87 GLU N 13.422 0.563 . . 77 88 PHE N 12.490 0.273 . . 78 89 GLY N 11.839 0.083 . . 79 90 TYR N 12.064 0.242 . . 80 91 HIS N 11.589 0.257 . . 81 92 VAL N 11.115 0.144 . . 82 93 ILE N 11.498 0.178 . . 83 94 LYS N 11.279 0.239 . . 84 95 ARG N 11.142 0.279 . . 85 96 LEU N 11.430 0.285 . . 86 97 GLY N 11.079 0.240 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name CsPinA _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 ASP N 8.701 0.102 . . 2 9 LYS N 9.498 0.088 . . 3 10 ILE N 12.583 0.147 . . 4 11 LYS N 12.056 0.133 . . 5 12 CYS N 12.778 0.121 . . 6 13 SER N 12.281 0.124 . . 7 14 HIS N 12.908 0.320 . . 8 15 ILE N 12.934 0.147 . . 9 16 LEU N 12.591 0.182 . . 10 17 VAL N 13.587 0.170 . . 11 18 LYS N 13.125 0.143 . . 12 19 LYS N 12.152 0.138 . . 13 20 GLN N 12.715 0.167 . . 14 22 GLU N 12.275 0.098 . . 15 23 ALA N 12.856 0.090 . . 16 24 LEU N 12.535 0.148 . . 17 25 ALA N 12.622 0.122 . . 18 26 VAL N 12.178 0.132 . . 19 27 GLN N 12.611 0.104 . . 20 28 GLU N 12.692 0.168 . . 21 29 ARG N 12.051 0.141 . . 22 30 LEU N 12.816 0.162 . . 23 31 LYS N 11.210 0.201 . . 24 32 ALA N 12.025 0.098 . . 25 33 GLY N 12.143 0.084 . . 26 34 GLU N 12.621 0.137 . . 27 35 LYS N 12.395 0.115 . . 28 36 PHE N 13.525 0.129 . . 29 37 GLY N 12.801 0.168 . . 30 38 LYS N 12.085 0.123 . . 31 39 LEU N 13.057 0.116 . . 32 40 ALA N 12.448 0.178 . . 33 41 LYS N 12.986 0.099 . . 34 42 GLU N 12.993 0.129 . . 35 43 LEU N 12.858 0.116 . . 36 44 SER N 12.734 0.158 . . 37 45 ILE N 13.284 0.199 . . 38 46 ASP N 14.142 0.164 . . 39 48 GLY N 12.880 0.175 . . 40 49 SER N 18.532 0.197 . . 41 50 ALA N 19.628 0.301 . . 42 51 LYS N 19.367 0.213 . . 43 52 ARG N 11.816 0.344 . . 44 53 ASP N 16.076 0.268 . . 45 54 GLY N 15.063 0.207 . . 46 55 SER N 13.923 0.149 . . 47 56 LEU N 13.293 0.169 . . 48 57 GLY N 13.336 0.183 . . 49 58 TYR N 12.692 0.171 . . 50 59 PHE N 12.637 0.185 . . 51 60 GLY N 12.032 0.109 . . 52 61 ARG N 12.946 0.147 . . 53 62 GLY N 16.054 0.361 . . 54 63 LYS N 11.674 0.147 . . 55 64 MET N 12.728 0.130 . . 56 65 VAL N 14.660 0.134 . . 57 66 LYS N 13.872 0.122 . . 58 68 PHE N 13.552 0.123 . . 59 69 GLU N 12.992 0.124 . . 60 70 ASP N 13.021 0.163 . . 61 71 ALA N 12.692 0.042 . . 62 72 ALA N 12.732 0.168 . . 63 73 PHE N 12.734 0.158 . . 64 74 ARG N 13.166 0.124 . . 65 75 LEU N 12.069 0.102 . . 66 76 GLN N 13.107 0.125 . . 67 77 VAL N 12.934 0.147 . . 68 78 GLY N 12.728 0.130 . . 69 79 GLU N 14.215 0.183 . . 70 80 VAL N 11.608 0.174 . . 71 81 SER N 12.771 0.282 . . 72 82 GLU N 13.126 0.084 . . 73 84 VAL N 12.398 0.224 . . 74 85 LYS N 12.062 0.114 . . 75 86 SER N 14.891 0.240 . . 76 87 GLU N 14.894 0.153 . . 77 88 PHE N 14.442 0.184 . . 78 89 GLY N 13.844 0.127 . . 79 90 TYR N 13.451 0.136 . . 80 91 HIS N 12.698 0.298 . . 81 92 VAL N 12.542 0.136 . . 82 93 ILE N 12.464 0.172 . . 83 94 LYS N 12.610 0.147 . . 84 95 ARG N 13.011 0.124 . . 85 96 LEU N 12.784 0.223 . . 86 97 GLY N 12.375 0.185 . . stop_ save_ save_heteronuclear_T2_list_4 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name CsPinA _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 ASP N 9.663 0.129 . . 2 9 LYS N 10.362 0.128 . . 3 10 ILE N 13.874 0.132 . . 4 11 LYS N 13.288 0.116 . . 5 12 CYS N 14.065 0.102 . . 6 13 SER N 13.952 0.196 . . 7 14 HIS N 16.683 1.257 . . 8 15 ILE N 15.294 0.196 . . 9 16 LEU N 13.915 0.281 . . 10 17 VAL N 16.143 0.308 . . 11 18 LYS N 15.507 0.193 . . 12 19 LYS N 13.297 0.125 . . 13 20 GLN N 15.010 0.179 . . 14 22 GLU N 13.535 0.109 . . 15 23 ALA N 13.966 0.163 . . 16 24 LEU N 13.621 0.121 . . 17 25 ALA N 13.710 0.110 . . 18 26 VAL N 13.144 0.135 . . 19 27 GLN N 13.631 0.174 . . 20 28 GLU N 13.808 0.132 . . 21 29 ARG N 13.255 0.113 . . 22 30 LEU N 14.245 0.124 . . 23 31 LYS N 13.144 0.170 . . 24 32 ALA N 13.107 0.131 . . 25 33 GLY N 13.029 0.093 . . 26 34 GLU N 13.848 0.120 . . 27 35 LYS N 14.538 0.198 . . 28 36 PHE N 15.790 0.305 . . 29 37 GLY N 14.541 0.258 . . 30 38 LYS N 13.515 0.085 . . 31 39 LEU N 14.308 0.184 . . 32 40 ALA N 14.403 0.164 . . 33 41 LYS N 14.050 0.189 . . 34 42 GLU N 13.975 0.225 . . 35 43 LEU N 14.051 0.104 . . 36 44 SER N 14.157 0.112 . . 37 45 ILE N 15.662 0.206 . . 38 46 ASP N 15.508 0.173 . . 39 48 GLY N 14.501 0.151 . . 40 49 SER N 21.987 0.333 . . 41 50 ALA N 23.542 0.225 . . 42 51 LYS N 23.314 0.272 . . 43 52 ARG N 16.232 0.920 . . 44 53 ASP N 18.442 0.208 . . 45 54 GLY N 16.810 0.252 . . 46 55 SER N 15.401 0.108 . . 47 56 LEU N 16.079 0.254 . . 48 57 GLY N 14.810 0.220 . . 49 58 TYR N 14.058 0.106 . . 50 59 PHE N 14.654 0.242 . . 51 60 GLY N 13.460 0.190 . . 52 61 ARG N 15.178 0.216 . . 53 62 GLY N 21.129 2.310 . . 54 63 LYS N 13.009 0.162 . . 55 64 MET N 14.878 0.233 . . 56 65 VAL N 16.078 0.131 . . 57 66 LYS N 16.453 0.269 . . 58 68 PHE N 14.712 0.121 . . 59 69 GLU N 14.899 0.156 . . 60 70 ASP N 15.225 0.339 . . 61 71 ALA N 13.809 0.122 . . 62 72 ALA N 14.956 0.197 . . 63 73 PHE N 14.157 0.112 . . 64 74 ARG N 14.317 0.136 . . 65 75 LEU N 13.115 0.133 . . 66 76 GLN N 15.026 0.340 . . 67 77 VAL N 15.294 0.196 . . 68 78 GLY N 14.878 0.233 . . 69 79 GLU N 15.882 0.198 . . 70 80 VAL N 12.803 0.137 . . 71 81 SER N 16.768 1.359 . . 72 82 GLU N 14.127 0.194 . . 73 84 VAL N 14.142 0.278 . . 74 85 LYS N 14.567 0.200 . . 75 86 SER N 17.324 0.407 . . 76 87 GLU N 17.569 0.375 . . 77 88 PHE N 17.173 0.257 . . 78 89 GLY N 14.778 0.108 . . 79 90 TYR N 15.647 0.207 . . 80 91 HIS N 16.959 1.363 . . 81 92 VAL N 14.249 0.224 . . 82 93 ILE N 14.518 0.180 . . 83 94 LYS N 14.908 0.218 . . 84 95 ARG N 14.636 0.196 . . 85 96 LEU N 15.371 0.228 . . 86 97 GLY N 13.570 0.112 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC (NOE)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 400 _Mol_system_component_name CsPinA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 ASP 0.304 0.082 9 LYS 0.403 0.044 10 ILE 0.718 0.095 11 LYS 0.698 0.076 12 CYS 0.702 0.097 13 SER 0.755 0.093 14 HIS 0.802 0.097 15 ILE 0.780 0.044 16 LEU 0.829 0.147 17 VAL 0.801 0.073 18 LYS 0.722 0.076 19 LYS 0.722 0.049 20 GLN 0.762 0.072 22 GLU 0.731 0.088 23 ALA 0.792 0.069 24 LEU 0.757 0.062 25 ALA 0.746 0.05 26 VAL 0.766 0.077 27 GLN 0.711 0.051 28 GLU 0.759 0.054 29 ARG 0.691 0.061 30 LEU 0.709 0.077 31 LYS 0.533 0.037 32 ALA 0.754 0.061 33 GLY 0.758 0.069 34 GLU 0.753 0.06 35 LYS 0.644 0.057 36 PHE 0.804 0.104 37 GLY 0.786 0.073 38 LYS 0.747 0.074 39 LEU 0.731 0.078 40 ALA 0.622 0.05 41 LYS 0.711 0.069 42 GLU 0.713 0.063 43 LEU 0.714 0.092 44 SER 0.729 0.039 45 ILE 0.820 0.123 46 ASP 0.738 0.084 48 GLY 0.554 0.092 49 SER 0.557 0.114 50 ALA 0.780 0.083 51 LYS 0.687 0.078 52 ARG 0.757 0.102 53 ASP 0.601 0.077 54 GLY 0.612 0.074 55 SER 0.779 0.073 56 LEU 0.836 0.125 57 GLY 0.740 0.076 58 TYR 0.657 0.072 59 PHE 0.770 0.068 60 GLY 0.755 0.093 61 ARG 0.703 0.053 62 GLY 0.684 0.108 63 LYS 0.696 0.086 64 MET 0.753 0.051 65 VAL 0.759 0.063 66 LYS 0.861 0.092 68 PHE 0.690 0.084 69 GLU 0.742 0.089 70 ASP 0.754 0.048 71 ALA 0.705 0.062 72 ALA 0.716 0.052 73 PHE 0.729 0.039 74 ARG 0.776 0.084 75 LEU 0.775 0.084 76 GLN 0.817 0.089 77 VAL 0.780 0.044 78 GLY 0.753 0.051 79 GLU 0.683 0.051 80 VAL 0.555 0.053 81 SER 0.817 0.091 82 GLU 0.767 0.076 84 VAL 0.719 0.097 85 LYS 0.721 0.062 86 SER 0.797 0.105 87 GLU 0.847 0.142 88 PHE 0.756 0.082 89 GLY 0.793 0.064 90 TYR 0.760 0.081 91 HIS 0.740 0.12 92 VAL 0.757 0.082 93 ILE 0.779 0.126 94 LYS 0.777 0.077 95 ARG 0.737 0.095 96 LEU 0.794 0.136 97 GLY 0.685 0.071 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC (NOE)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name CsPinA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 ASP 0.376 0.067 9 LYS 0.520 0.029 10 ILE 0.767 0.074 11 LYS 0.801 0.057 12 CYS 0.705 0.050 13 SER 0.793 0.067 14 HIS 0.686 0.056 15 ILE 0.778 0.038 16 LEU 0.822 0.084 17 VAL 0.869 0.077 18 LYS 0.754 0.058 19 LYS 0.857 0.054 20 GLN 0.724 0.050 22 GLU 0.688 0.052 23 ALA 0.786 0.050 24 LEU 0.748 0.041 25 ALA 0.842 0.042 26 VAL 0.718 0.040 27 GLN 0.774 0.042 28 GLU 0.775 0.042 29 ARG 0.709 0.046 30 LEU 0.722 0.049 31 LYS 0.645 0.033 32 ALA 0.779 0.039 33 GLY 0.766 0.039 34 GLU 0.696 0.034 35 LYS 0.758 0.048 36 PHE 0.800 0.085 37 GLY 0.743 0.058 38 LYS 0.704 0.043 39 LEU 0.785 0.050 40 ALA 0.721 0.037 41 LYS 0.764 0.040 42 GLU 0.959 0.051 43 LEU 0.753 0.059 44 SER 0.811 0.036 45 ILE 0.746 0.078 46 ASP 0.842 0.065 47 GLY 0.746 0.130 48 GLY 0.681 0.082 49 SER 0.606 0.078 50 ALA 0.772 0.057 51 LYS 0.590 0.046 52 ARG 0.668 0.053 53 ASP 0.801 0.078 54 GLY 0.773 0.066 55 SER 0.778 0.049 56 LEU 0.869 0.099 57 GLY 0.860 0.060 58 TYR 0.818 0.059 59 PHE 0.779 0.052 60 GLY 0.808 0.060 61 ARG 0.762 0.050 62 GLY 0.862 0.082 63 LYS 0.782 0.052 64 MET 0.802 0.068 65 VAL 0.733 0.048 66 LYS 0.844 0.069 68 PHE 0.684 0.049 69 GLU 0.827 0.063 70 ASP 0.760 0.042 71 ALA 0.937 0.054 72 ALA 0.899 0.046 73 PHE 0.811 0.036 74 ARG 0.624 0.037 75 LEU 0.527 0.030 76 GLN 0.654 0.066 77 VAL 0.778 0.038 78 GLY 0.802 0.068 79 GLU 0.761 0.038 80 VAL 0.673 0.045 81 SER 0.881 0.070 82 GLU 0.666 0.047 84 VAL 0.666 0.057 85 LYS 0.698 0.042 86 SER 0.827 0.068 87 GLU 0.748 0.086 88 PHE 0.715 0.058 89 GLY 0.827 0.051 90 TYR 0.769 0.068 91 HIS 0.798 0.074 92 VAL 0.800 0.069 93 ILE 0.789 0.073 94 LYS 0.802 0.063 95 ARG 0.674 0.051 96 LEU 0.737 0.102 97 GLY 0.713 0.051 stop_ save_ save_heteronuclear_noe_list_3 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC (NOE)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name CsPinA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 ASP 0.420 0.013 9 LYS 0.543 0.008 10 ILE 0.753 0.015 11 LYS 0.793 0.014 12 CYS 0.816 0.017 13 SER 0.805 0.018 14 HIS 0.860 0.017 15 ILE 0.781 0.008 16 LEU 0.827 0.020 17 VAL 0.848 0.017 18 LYS 0.749 0.013 19 LYS 0.781 0.010 20 GLN 0.752 0.012 22 GLU 0.795 0.012 23 ALA 0.824 0.013 24 LEU 0.848 0.012 25 ALA 0.743 0.010 26 VAL 0.803 0.011 27 GLN 1.084 0.017 28 GLU 0.710 0.010 29 ARG 0.738 0.011 30 LEU 0.843 0.014 31 LYS 0.721 0.008 32 ALA 0.709 0.009 33 GLY 0.741 0.011 34 GLU 0.735 0.009 35 LYS 0.644 0.011 36 PHE 0.804 0.020 37 GLY 0.733 0.015 38 LYS 0.700 0.010 39 LEU 0.771 0.013 40 ALA 0.649 0.009 41 LYS 0.808 0.010 42 GLU 0.789 0.011 43 LEU 0.733 0.015 44 SER 0.838 0.007 45 ILE 0.790 0.023 46 ASP 0.771 0.014 47 GLY 0.727 0.025 48 GLY 0.625 0.015 49 SER 0.642 0.023 50 ALA 0.889 0.017 51 LYS 0.706 0.015 52 ARG 0.768 0.015 53 ASP 0.971 0.026 54 GLY 0.787 0.014 55 SER 0.707 0.013 56 LEU 0.823 0.021 57 GLY 0.756 0.013 58 TYR 0.789 0.013 59 PHE 0.809 0.015 60 GLY 0.802 0.014 61 ARG 0.711 0.012 62 GLY 0.742 0.020 63 LYS 0.721 0.012 64 MET 0.773 0.010 65 VAL 0.804 0.015 66 LYS 0.794 0.014 68 PHE 0.831 0.015 69 GLU 0.841 0.015 70 ASP 0.788 0.011 71 ALA 0.791 0.011 72 ALA 0.800 0.010 73 PHE 0.838 0.007 74 ARG 0.810 0.013 75 LEU 0.745 0.012 76 GLN 0.760 0.016 77 VAL 0.781 0.008 78 GLY 0.773 0.010 79 GLU 0.752 0.011 80 VAL 0.681 0.011 81 SER 0.829 0.014 82 GLU 0.764 0.012 84 VAL 0.792 0.016 85 LYS 0.770 0.011 86 SER 0.793 0.015 87 GLU 0.821 0.021 88 PHE 0.811 0.015 89 GLY 0.770 0.013 90 TYR 0.766 0.016 91 HIS 0.790 0.017 92 VAL 0.775 0.016 93 ILE 0.813 0.018 94 LYS 0.773 0.013 95 ARG 0.821 0.015 96 LEU 0.812 0.025 97 GLY 0.740 0.013 stop_ save_ save_heteronuclear_noe_list_4 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC (NOE)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name CsPinA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 ASP 0.463 0.028 9 LYS 0.508 0.016 10 ILE 0.767 0.030 11 LYS 0.752 0.028 12 CYS 0.829 0.034 13 SER 0.768 0.035 14 HIS 0.824 0.029 15 ILE 0.832 0.017 16 LEU 0.851 0.039 17 VAL 0.844 0.032 18 LYS 0.816 0.027 19 LYS 0.758 0.018 20 GLN 0.821 0.025 22 GLU 0.803 0.024 23 ALA 0.793 0.026 24 LEU 0.735 0.019 25 ALA 0.738 0.019 26 VAL 0.808 0.021 27 GLN 0.814 0.020 28 GLU 0.767 0.020 29 ARG 0.732 0.022 30 LEU 0.753 0.025 31 LYS 0.619 0.014 32 ALA 0.774 0.019 33 GLY 0.793 0.022 34 GLU 0.791 0.020 35 LYS 0.696 0.021 36 PHE 0.862 0.041 37 GLY 0.738 0.028 38 LYS 0.780 0.021 39 LEU 0.860 0.025 40 ALA 0.670 0.017 41 LYS 0.821 0.020 42 GLU 0.766 0.021 43 LEU 0.762 0.029 44 SER 0.787 0.013 45 ILE 0.856 0.049 46 ASP 0.807 0.030 47 GLY 0.721 0.048 48 GLY 0.570 0.029 49 SER 0.633 0.043 50 ALA 0.810 0.027 51 LYS 0.696 0.027 52 ARG 0.733 0.028 53 ASP 0.628 0.030 54 GLY 0.767 0.028 55 SER 0.715 0.024 56 LEU 0.803 0.039 57 GLY 0.777 0.028 58 TYR 0.725 0.025 59 PHE 0.819 0.030 60 GLY 0.808 0.030 61 ARG 0.710 0.022 62 GLY 0.770 0.043 63 LYS 0.750 0.024 64 MET 0.795 0.020 65 VAL 0.750 0.026 66 LYS 0.822 0.028 68 PHE 0.903 0.032 69 GLU 0.787 0.027 70 ASP 0.800 0.022 71 ALA 0.791 0.020 72 ALA 0.797 0.020 73 PHE 0.787 0.013 74 ARG 0.805 0.025 75 LEU 0.772 0.025 76 GLN 0.821 0.033 77 VAL 0.832 0.017 78 GLY 0.795 0.020 79 GLU 0.755 0.019 80 VAL 0.617 0.020 81 SER 0.828 0.029 82 GLU 0.763 0.024 84 VAL 0.803 0.032 85 LYS 0.760 0.022 86 SER 0.826 0.030 87 GLU 0.794 0.036 88 PHE 0.813 0.031 89 GLY 0.779 0.024 90 TYR 0.847 0.035 91 HIS 0.805 0.035 92 VAL 0.826 0.034 93 ILE 0.784 0.037 94 LYS 0.826 0.028 95 ARG 0.800 0.031 96 LEU 0.854 0.051 97 GLY 0.818 0.027 stop_ save_ save_heteronuclear_noe_list_5 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC (NOE)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name CsPinA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 ASP 0.504 0.010 9 LYS 0.653 0.006 10 ILE 0.750 0.010 11 LYS 0.825 0.011 12 CYS 0.870 0.011 13 SER 0.852 0.012 14 HIS 0.875 0.012 15 ILE 0.937 0.007 16 LEU 0.802 0.015 17 VAL 0.821 0.012 18 LYS 0.865 0.011 19 LYS 0.859 0.009 20 GLN 0.753 0.009 22 GLU 0.806 0.009 23 ALA 0.702 0.008 24 LEU 0.716 0.008 25 ALA 0.673 0.006 26 VAL 0.924 0.010 27 GLN 0.691 0.007 28 GLU 0.766 0.006 29 ARG 0.840 0.009 30 LEU 0.705 0.009 31 LYS 0.831 0.007 32 ALA 0.740 0.006 33 GLY 0.861 0.009 34 GLU 0.781 0.007 35 LYS 0.713 0.008 36 PHE 0.845 0.017 37 GLY 0.879 0.011 38 LYS 0.932 0.010 39 LEU 0.829 0.009 40 ALA 0.867 0.009 41 LYS 0.919 0.010 42 GLU 0.971 0.010 43 LEU 0.732 0.010 44 SER 0.815 0.005 45 ILE 0.857 0.014 46 ASP 0.885 0.012 47 GLY 0.735 0.019 48 GLY 0.639 0.011 49 SER 0.672 0.015 50 ALA 0.869 0.012 51 LYS 0.736 0.011 52 ARG 0.753 0.013 53 ASP 0.836 0.013 54 GLY 0.783 0.010 55 SER 0.884 0.011 56 LEU 0.906 0.016 57 GLY 0.873 0.010 58 TYR 0.803 0.009 59 PHE 0.812 0.009 60 GLY 0.904 0.014 61 ARG 0.742 0.008 62 GLY 0.873 0.016 63 LYS 0.805 0.011 64 MET 0.879 0.008 65 VAL 0.824 0.009 66 LYS 0.808 0.010 68 PHE 0.858 0.012 69 GLU 0.947 0.013 70 ASP 0.852 0.007 71 ALA 0.821 0.008 72 ALA 0.945 0.009 73 PHE 0.815 0.005 74 ARG 0.763 0.009 75 LEU 0.784 0.009 76 GLN 0.720 0.009 77 VAL 0.937 0.007 78 GLY 0.879 0.008 79 GLU 0.826 0.007 80 VAL 0.798 0.008 81 SER 0.944 0.014 82 GLU 0.846 0.011 84 VAL 0.780 0.013 85 LYS 0.745 0.008 86 SER 0.917 0.014 87 GLU 0.727 0.014 88 PHE 0.856 0.011 89 GLY 0.755 0.008 90 TYR 0.763 0.010 91 HIS 0.869 0.013 92 VAL 0.748 0.010 93 ILE 0.884 0.018 94 LYS 0.741 0.010 95 ARG 0.830 0.012 96 LEU 0.853 0.017 97 GLY 0.749 0.010 stop_ save_ save_heteronuclear_noe_list_6 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC (NOE)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _Mol_system_component_name CsPinA _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 8 ASP 0.494 0.024 9 LYS 0.589 0.015 10 ILE 0.823 0.025 11 LYS 0.764 0.023 12 CYS 0.871 0.029 13 SER 0.810 0.025 14 HIS 0.864 0.025 15 ILE 0.882 0.014 16 LEU 0.801 0.030 17 VAL 0.811 0.026 18 LYS 0.818 0.021 19 LYS 0.804 0.017 20 GLN 0.811 0.021 22 GLU 0.847 0.021 23 ALA 0.885 0.022 24 LEU 0.788 0.017 25 ALA 0.830 0.016 26 VAL 0.834 0.018 27 GLN 0.835 0.018 28 GLU 0.840 0.017 29 ARG 0.804 0.020 30 LEU 0.832 0.022 31 LYS 0.653 0.012 32 ALA 0.795 0.015 33 GLY 0.855 0.018 34 GLU 0.821 0.017 35 LYS 0.768 0.018 36 PHE 0.881 0.033 37 GLY 0.840 0.024 38 LYS 0.833 0.016 39 LEU 0.887 0.020 40 ALA 0.738 0.015 41 LYS 0.830 0.016 42 GLU 0.823 0.017 43 LEU 0.783 0.024 44 SER 0.806 0.011 45 ILE 0.886 0.032 46 ASP 0.848 0.025 47 GLY 0.760 0.068 48 GLY 0.590 0.024 49 SER 0.806 0.044 50 ALA 0.825 0.026 51 LYS 0.768 0.025 52 ARG 0.760 0.027 53 ASP 0.737 0.027 54 GLY 0.800 0.024 55 SER 0.852 0.023 56 LEU 0.790 0.031 57 GLY 0.839 0.024 58 TYR 0.876 0.022 59 PHE 0.846 0.023 60 GLY 0.847 0.027 61 ARG 0.765 0.019 62 GLY 0.848 0.036 63 LYS 0.780 0.021 64 MET 0.821 0.016 65 VAL 0.755 0.023 66 LYS 0.818 0.023 68 PHE 0.853 0.025 69 GLU 0.836 0.026 70 ASP 0.838 0.017 71 ALA 0.810 0.017 72 ALA 0.845 0.017 73 PHE 0.806 0.011 74 ARG 0.798 0.022 75 LEU 0.806 0.023 76 GLN 0.854 0.026 77 VAL 0.882 0.014 78 GLY 0.821 0.016 79 GLU 0.858 0.019 80 VAL 0.713 0.017 81 SER 0.827 0.025 82 GLU 0.772 0.021 84 VAL 0.809 0.033 85 LYS 0.785 0.019 86 SER 0.815 0.030 87 GLU 0.775 0.034 88 PHE 0.817 0.025 89 GLY 0.834 0.021 90 TYR 0.826 0.026 91 HIS 0.870 0.030 92 VAL 0.857 0.027 93 ILE 0.816 0.034 94 LYS 0.844 0.025 95 ARG 0.851 0.028 96 LEU 0.817 0.036 97 GLY 0.833 0.023 stop_ save_