data_11080 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D structure of Pin from the psychrophilic archeon Cenarcheaum symbiosum (CsPin) ; _BMRB_accession_number 11080 _BMRB_flat_file_name bmr11080.str _Entry_type original _Submission_date 2009-11-17 _Accession_date 2009-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Pin (protein interacting with NIMA-kinase) catalyzes the cis/trans isomerisation of Xaa-Pro peptide bonds of target proteins. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhukov Igor . . 2 Jaremko Lukasz . . 3 Jaremko Mariusz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 2 T2_relaxation 2 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 566 "13C chemical shifts" 327 "15N chemical shifts" 90 "T1 relaxation values" 160 "T2 relaxation values" 160 "order parameters" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-03 original author . stop_ _Original_release_date 2011-06-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics of the first archaeal parvulin reveal a new functionally important loop in parvulin-type prolyl isomerases.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21138844 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko ukasz . . 2 Jaremko Mariusz . . 3 Elfaki Imadeldin . . 4 Mueller Jonathan W. . 5 Ejchart Andrzej . . 6 Bayer Peter . . 7 Zhukov Igor . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6554 _Page_last 6565 _Year 2011 _Details . loop_ _Keyword 'cis/trans isomerization' 'NMR spectroscopy' parvulin PPIase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CsPin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CsPin $CsPin 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_CsPin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CsPin _Molecular_mass . _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_label 1 GLY 2 PRO 3 MET 4 GLY 5 SER 6 MET 7 ALA 8 ASP 9 LYS 10 ILE 11 LYS 12 CYS 13 SER 14 HIS 15 ILE 16 LEU 17 VAL 18 LYS 19 LYS 20 GLN 21 GLY 22 GLU 23 ALA 24 LEU 25 ALA 26 VAL 27 GLN 28 GLU 29 ARG 30 LEU 31 LYS 32 ALA 33 GLY 34 GLU 35 LYS 36 PHE 37 GLY 38 LYS 39 LEU 40 ALA 41 LYS 42 GLU 43 LEU 44 SER 45 ILE 46 ASP 47 GLY 48 GLY 49 SER 50 ALA 51 LYS 52 ARG 53 ASP 54 GLY 55 SER 56 LEU 57 GLY 58 TYR 59 PHE 60 GLY 61 ARG 62 GLY 63 LYS 64 MET 65 VAL 66 LYS 67 PRO 68 PHE 69 GLU 70 ASP 71 ALA 72 ALA 73 PHE 74 ARG 75 LEU 76 GLN 77 VAL 78 GLY 79 GLU 80 VAL 81 SER 82 GLU 83 PRO 84 VAL 85 LYS 86 SER 87 GLU 88 PHE 89 GLY 90 TYR 91 HIS 92 VAL 93 ILE 94 LYS 95 ARG 96 LEU 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-13 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 18864 CsPinA 100.00 97 100.00 100.00 1.42e-60 PDB 2M1I "High Resolution Structure And Dynamics Of Cspina Parvulin At Physiological Temperature" 100.00 97 100.00 100.00 1.42e-60 PDB 2RQS "3d Structure Of Pin From The Psychrophilic Archeon Cenarcheaum Symbiosum (Cspin)" 100.00 97 100.00 100.00 1.42e-60 GB AAC62692 "peptidyl-prolyl cis/trans isomerase [Cenarchaeum symbiosum]" 94.85 92 100.00 100.00 1.52e-56 GB ABK77807 "parvulin-like peptidyl-prolyl isomerase [Cenarchaeum symbiosum A]" 94.85 92 100.00 100.00 1.52e-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 _Strain _Gene_mnemonic $CsPin 'Cenarchaeum symbiosum A' 414004 Archaea . Cenarchaeum symbiosum A pinA 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 $CsPin 'recombinant technology' 'E. coli' 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 $CsPin 0.6 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM . DTT 3 mM . NaCl 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity+ _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_No.2_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC No.2' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_No.3_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC No.3' _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 7.5 . pH pressure 1 . atm temperature 289 . 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 CsPin _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 HD2 H 3.566 0.02 2 8 2 2 PRO HD3 H 3.566 0.02 2 9 2 2 PRO HG2 H 2.009 0.02 2 10 2 2 PRO HG3 H 2.009 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 CD C 49.759 0.2 1 14 2 2 PRO CG C 27.288 0.2 1 15 3 3 MET HA H 4.476 0.02 1 16 3 3 MET HB2 H 2.116 0.02 2 17 3 3 MET HB3 H 2.055 0.02 2 18 3 3 MET HG2 H 2.647 0.02 2 19 3 3 MET HG3 H 2.579 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 3.906 0.02 2 28 5 5 SER HB3 H 3.846 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 2.682 0.02 2 38 8 8 ASP HB3 H 2.770 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 1.638 0.02 2 45 9 9 LYS HB3 H 1.527 0.02 2 46 9 9 LYS HD2 H 1.463 0.02 2 47 9 9 LYS HD3 H 1.445 0.02 2 48 9 9 LYS HE2 H 2.859 0.02 2 49 9 9 LYS HE3 H 2.843 0.02 2 50 9 9 LYS HG2 H 1.421 0.02 2 51 9 9 LYS HG3 H 1.179 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 CD C 29.741 0.2 1 55 9 9 LYS CE C 42.269 0.2 1 56 9 9 LYS CG C 25.173 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 HD1 H -0.519 0.02 1 62 10 10 ILE HG12 H 0.031 0.02 2 63 10 10 ILE HG13 H -0.064 0.02 2 64 10 10 ILE HG2 H 0.501 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 CD1 C 14.078 0.2 1 68 10 10 ILE CG1 C 23.836 0.2 1 69 10 10 ILE CG2 C 17.232 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 0.690 0.02 2 74 11 11 LYS HB3 H -0.245 0.02 2 75 11 11 LYS HD2 H 1.268 0.02 2 76 11 11 LYS HD3 H 1.108 0.02 2 77 11 11 LYS HE2 H 2.580 0.02 2 78 11 11 LYS HE3 H 2.597 0.02 2 79 11 11 LYS HG2 H 0.501 0.02 2 80 11 11 LYS HG3 H 0.765 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 CD C 29.588 0.2 1 84 11 11 LYS CE C 42.037 0.2 1 85 11 11 LYS CG C 24.945 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 3.033 0.02 2 90 12 12 CYS HB3 H 2.870 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 3.887 0.02 2 97 13 13 SER HB3 H 3.315 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 7.153 0.02 1 106 14 14 HIS CA C 54.594 0.2 1 107 14 14 HIS CB C 37.623 0.2 1 108 14 14 HIS CD2 C 116.895 0.2 1 109 14 14 HIS N N 119.162 0.2 1 110 15 15 ILE H H 8.913 0.02 1 111 15 15 ILE HA H 3.437 0.02 1 112 15 15 ILE HB H 1.302 0.02 1 113 15 15 ILE HD1 H -0.091 0.02 1 114 15 15 ILE HG12 H 0.173 0.02 2 115 15 15 ILE HG13 H 1.280 0.02 2 116 15 15 ILE HG2 H 0.528 0.02 1 117 15 15 ILE CA C 61.876 0.2 1 118 15 15 ILE CB C 41.793 0.2 1 119 15 15 ILE CD1 C 14.139 0.2 1 120 15 15 ILE CG1 C 28.896 0.2 1 121 15 15 ILE CG2 C 17.503 0.2 1 122 15 15 ILE N N 121.809 0.2 1 123 16 16 LEU H H 7.632 0.02 1 124 16 16 LEU HA H 5.018 0.02 1 125 16 16 LEU HB2 H 0.674 0.02 2 126 16 16 LEU HB3 H 1.319 0.02 2 127 16 16 LEU HD1 H -0.138 0.02 1 128 16 16 LEU HD2 H -0.138 0.02 1 129 16 16 LEU HG H 1.021 0.02 1 130 16 16 LEU CA C 52.663 0.2 1 131 16 16 LEU CB C 45.016 0.2 1 132 16 16 LEU CD1 C 19.593 0.2 2 133 16 16 LEU CD2 C 19.712 0.2 2 134 16 16 LEU CG C 26.793 0.2 1 135 16 16 LEU N N 129.008 0.2 1 136 17 17 VAL H H 9.025 0.02 1 137 17 17 VAL HA H 4.959 0.02 1 138 17 17 VAL HB H 2.530 0.02 1 139 17 17 VAL HG1 H 0.688 0.02 1 140 17 17 VAL HG2 H 0.762 0.02 1 141 17 17 VAL CA C 58.841 0.2 1 142 17 17 VAL CB C 34.789 0.2 1 143 17 17 VAL CG1 C 22.373 0.2 2 144 17 17 VAL CG2 C 18.892 0.2 2 145 17 17 VAL N N 117.991 0.2 1 146 18 18 LYS H H 8.781 0.02 1 147 18 18 LYS HA H 4.401 0.02 1 148 18 18 LYS HB2 H 2.014 0.02 2 149 18 18 LYS HB3 H 1.985 0.02 2 150 18 18 LYS HD2 H 1.797 0.02 2 151 18 18 LYS HD3 H 1.647 0.02 2 152 18 18 LYS HE2 H 3.065 0.02 2 153 18 18 LYS HE3 H 3.019 0.02 2 154 18 18 LYS HG2 H 1.532 0.02 2 155 18 18 LYS HG3 H 1.682 0.02 2 156 18 18 LYS CA C 59.373 0.2 1 157 18 18 LYS CB C 34.310 0.2 1 158 18 18 LYS CD C 28.767 0.2 1 159 18 18 LYS CE C 42.270 0.2 1 160 18 18 LYS CG C 25.644 0.2 1 161 18 18 LYS N N 119.296 0.2 1 162 19 19 LYS H H 8.023 0.02 1 163 19 19 LYS HA H 4.835 0.02 1 164 19 19 LYS HB2 H 1.560 0.02 2 165 19 19 LYS HB3 H 2.055 0.02 2 166 19 19 LYS HD2 H 1.664 0.02 2 167 19 19 LYS HD3 H 1.745 0.02 2 168 19 19 LYS HE2 H 3.019 0.02 2 169 19 19 LYS HE3 H 3.007 0.02 2 170 19 19 LYS HG2 H 1.447 0.02 2 171 19 19 LYS HG3 H 1.430 0.02 2 172 19 19 LYS CA C 54.725 0.2 1 173 19 19 LYS CB C 35.804 0.2 1 174 19 19 LYS CD C 29.293 0.2 1 175 19 19 LYS CE C 42.206 0.2 1 176 19 19 LYS CG C 25.125 0.2 1 177 19 19 LYS N N 114.107 0.2 1 178 20 20 GLN H H 8.795 0.02 1 179 20 20 GLN HA H 4.854 0.02 1 180 20 20 GLN HB2 H 1.519 0.02 2 181 20 20 GLN HB3 H 1.787 0.02 2 182 20 20 GLN HE21 H 6.851 0.02 2 183 20 20 GLN HE22 H 7.458 0.02 2 184 20 20 GLN HG2 H 1.894 0.02 2 185 20 20 GLN HG3 H 1.990 0.02 2 186 20 20 GLN CA C 59.435 0.2 1 187 20 20 GLN CB C 27.969 0.2 1 188 20 20 GLN CG C 33.246 0.2 1 189 20 20 GLN N N 125.662 0.2 1 190 20 20 GLN NE2 N 110.455 0.2 1 191 21 21 GLY HA2 H 3.670 0.02 2 192 21 21 GLY HA3 H 3.890 0.02 2 193 21 21 GLY CA C 46.997 0.2 1 194 22 22 GLU H H 6.765 0.02 1 195 22 22 GLU HA H 4.115 0.02 1 196 22 22 GLU HB2 H 2.541 0.02 2 197 22 22 GLU HB3 H 1.873 0.02 2 198 22 22 GLU HG2 H 2.305 0.02 2 199 22 22 GLU HG3 H 2.279 0.02 2 200 22 22 GLU CA C 58.122 0.2 1 201 22 22 GLU CB C 29.716 0.2 1 202 22 22 GLU CG C 37.242 0.2 1 203 22 22 GLU N N 119.712 0.2 1 204 23 23 ALA H H 7.461 0.02 1 205 23 23 ALA HA H 3.768 0.02 1 206 23 23 ALA HB H 1.204 0.02 1 207 23 23 ALA CA C 54.905 0.2 1 208 23 23 ALA CB C 17.803 0.2 1 209 23 23 ALA N N 124.106 0.2 1 210 24 24 LEU H H 7.989 0.02 1 211 24 24 LEU HA H 4.179 0.02 1 212 24 24 LEU HB2 H 1.614 0.02 2 213 24 24 LEU HB3 H 1.764 0.02 2 214 24 24 LEU HD1 H 0.889 0.02 1 215 24 24 LEU HD2 H 0.895 0.02 1 216 24 24 LEU HG H 1.672 0.02 1 217 24 24 LEU CA C 57.837 0.2 1 218 24 24 LEU CB C 41.204 0.2 1 219 24 24 LEU CD1 C 25.196 0.2 2 220 24 24 LEU CD2 C 23.202 0.2 2 221 24 24 LEU CG C 27.336 0.2 1 222 24 24 LEU N N 118.772 0.2 1 223 25 25 ALA H H 7.472 0.02 1 224 25 25 ALA HA H 4.196 0.02 1 225 25 25 ALA HB H 1.477 0.02 1 226 25 25 ALA CA C 55.196 0.2 1 227 25 25 ALA CB C 17.897 0.2 1 228 25 25 ALA N N 121.590 0.2 1 229 26 26 VAL H H 7.633 0.02 1 230 26 26 VAL HA H 3.270 0.02 1 231 26 26 VAL HB H 2.389 0.02 1 232 26 26 VAL HG1 H 0.943 0.02 1 233 26 26 VAL HG2 H 0.704 0.02 1 234 26 26 VAL CA C 67.307 0.2 1 235 26 26 VAL CB C 31.412 0.2 1 236 26 26 VAL CG1 C 24.496 0.2 2 237 26 26 VAL CG2 C 22.701 0.2 2 238 26 26 VAL N N 118.603 0.2 1 239 27 27 GLN H H 8.000 0.02 1 240 27 27 GLN HA H 3.956 0.02 1 241 27 27 GLN HB2 H 2.294 0.02 2 242 27 27 GLN HB3 H 2.316 0.02 2 243 27 27 GLN HE21 H 7.071 0.02 2 244 27 27 GLN HE22 H 7.693 0.02 2 245 27 27 GLN HG2 H 2.514 0.02 2 246 27 27 GLN HG3 H 2.238 0.02 2 247 27 27 GLN CA C 60.299 0.2 1 248 27 27 GLN CB C 29.820 0.2 1 249 27 27 GLN CG C 34.510 0.2 1 250 27 27 GLN N N 117.799 0.2 1 251 27 27 GLN NE2 N 111.362 0.2 1 252 28 28 GLU H H 8.107 0.02 1 253 28 28 GLU HA H 4.017 0.02 1 254 28 28 GLU HB2 H 2.131 0.02 2 255 28 28 GLU HB3 H 2.178 0.02 2 256 28 28 GLU HG2 H 2.333 0.02 2 257 28 28 GLU HG3 H 2.396 0.02 2 258 28 28 GLU CA C 59.575 0.2 1 259 28 28 GLU CB C 29.610 0.2 1 260 28 28 GLU CG C 36.183 0.2 1 261 28 28 GLU N N 118.775 0.2 1 262 29 29 ARG H H 8.084 0.02 1 263 29 29 ARG HA H 4.126 0.02 1 264 29 29 ARG HB2 H 1.669 0.02 2 265 29 29 ARG HB3 H 1.980 0.02 2 266 29 29 ARG HD2 H 3.270 0.02 2 267 29 29 ARG HD3 H 3.297 0.02 2 268 29 29 ARG HG2 H 2.128 0.02 2 269 29 29 ARG HG3 H 2.151 0.02 2 270 29 29 ARG CA C 60.074 0.2 1 271 29 29 ARG CB C 31.381 0.2 1 272 29 29 ARG CD C 43.939 0.2 1 273 29 29 ARG CG C 27.580 0.2 1 274 29 29 ARG N N 121.360 0.2 1 275 30 30 LEU H H 8.379 0.02 1 276 30 30 LEU HA H 4.335 0.02 1 277 30 30 LEU HB2 H 2.076 0.02 2 278 30 30 LEU HB3 H 1.525 0.02 2 279 30 30 LEU HD1 H 0.941 0.02 1 280 30 30 LEU HD2 H 0.589 0.02 1 281 30 30 LEU HG H 0.940 0.02 1 282 30 30 LEU CA C 57.672 0.2 1 283 30 30 LEU CB C 41.740 0.2 1 284 30 30 LEU CD1 C 24.044 0.2 2 285 30 30 LEU CD2 C 26.852 0.2 2 286 30 30 LEU CG C 27.992 0.2 1 287 30 30 LEU N N 120.289 0.2 1 288 31 31 LYS H H 8.280 0.02 1 289 31 31 LYS HA H 4.053 0.02 1 290 31 31 LYS HB2 H 1.951 0.02 2 291 31 31 LYS HB3 H 1.982 0.02 2 292 31 31 LYS HD2 H 1.686 0.02 2 293 31 31 LYS HD3 H 1.704 0.02 2 294 31 31 LYS HE2 H 3.022 0.02 2 295 31 31 LYS HE3 H 2.957 0.02 2 296 31 31 LYS HG2 H 1.504 0.02 2 297 31 31 LYS HG3 H 1.681 0.02 2 298 31 31 LYS CA C 59.429 0.2 1 299 31 31 LYS CB C 32.319 0.2 1 300 31 31 LYS CD C 29.278 0.2 1 301 31 31 LYS CE C 42.315 0.2 1 302 31 31 LYS CG C 25.770 0.2 1 303 31 31 LYS N N 122.554 0.2 1 304 32 32 ALA H H 7.557 0.02 1 305 32 32 ALA HA H 4.378 0.02 1 306 32 32 ALA HB H 1.618 0.02 1 307 32 32 ALA CA C 52.576 0.2 1 308 32 32 ALA CB C 18.821 0.2 1 309 32 32 ALA N N 119.271 0.2 1 310 33 33 GLY H H 7.758 0.02 1 311 33 33 GLY HA2 H 4.431 0.02 2 312 33 33 GLY HA3 H 3.667 0.02 2 313 33 33 GLY CA C 44.745 0.2 1 314 33 33 GLY N N 105.104 0.2 1 315 34 34 GLU H H 7.871 0.02 1 316 34 34 GLU HA H 4.279 0.02 1 317 34 34 GLU HB2 H 1.652 0.02 2 318 34 34 GLU HB3 H 1.917 0.02 2 319 34 34 GLU HG2 H 2.411 0.02 2 320 34 34 GLU HG3 H 2.144 0.02 2 321 34 34 GLU CA C 58.172 0.2 1 322 34 34 GLU CB C 30.736 0.2 1 323 34 34 GLU CG C 38.486 0.2 1 324 34 34 GLU N N 121.024 0.2 1 325 35 35 LYS H H 8.776 0.02 1 326 35 35 LYS HA H 4.265 0.02 1 327 35 35 LYS HB2 H 1.812 0.02 2 328 35 35 LYS HB3 H 2.038 0.02 2 329 35 35 LYS HD2 H 1.588 0.02 2 330 35 35 LYS HD3 H 1.552 0.02 2 331 35 35 LYS HE2 H 3.064 0.02 2 332 35 35 LYS HE3 H 3.084 0.02 2 333 35 35 LYS HG2 H 1.716 0.02 2 334 35 35 LYS HG3 H 1.586 0.02 2 335 35 35 LYS CA C 56.317 0.2 1 336 35 35 LYS CB C 33.062 0.2 1 337 35 35 LYS CD C 28.634 0.2 1 338 35 35 LYS CE C 42.583 0.2 1 339 35 35 LYS CG C 25.319 0.2 1 340 35 35 LYS N N 121.214 0.2 1 341 36 36 PHE H H 8.972 0.02 1 342 36 36 PHE HA H 3.643 0.02 1 343 36 36 PHE HB2 H 3.232 0.02 2 344 36 36 PHE HB3 H 3.083 0.02 2 345 36 36 PHE HD1 H 7.043 0.02 3 346 36 36 PHE HD2 H 7.043 0.02 3 347 36 36 PHE CA C 62.830 0.2 1 348 36 36 PHE CB C 40.295 0.2 1 349 36 36 PHE CD1 C 131.899 0.2 3 350 36 36 PHE CD2 C 131.898 0.2 3 351 36 36 PHE N N 125.726 0.2 1 352 37 37 GLY H H 9.123 0.02 1 353 37 37 GLY HA2 H 3.801 0.02 2 354 37 37 GLY HA3 H 3.957 0.02 2 355 37 37 GLY CA C 47.345 0.2 1 356 37 37 GLY N N 103.959 0.2 1 357 38 38 LYS H H 6.683 0.02 1 358 38 38 LYS HA H 4.058 0.02 1 359 38 38 LYS HB2 H 1.905 0.02 2 360 38 38 LYS HB3 H 1.995 0.02 2 361 38 38 LYS HD2 H 1.766 0.02 2 362 38 38 LYS HD3 H 1.690 0.02 2 363 38 38 LYS HE2 H 2.967 0.02 2 364 38 38 LYS HE3 H 2.943 0.02 2 365 38 38 LYS HG2 H 1.361 0.02 2 366 38 38 LYS HG3 H 1.594 0.02 2 367 38 38 LYS CA C 59.029 0.2 1 368 38 38 LYS CB C 32.655 0.2 1 369 38 38 LYS CD C 29.522 0.2 1 370 38 38 LYS CE C 42.257 0.2 1 371 38 38 LYS CG C 25.219 0.2 1 372 38 38 LYS N N 120.432 0.2 1 373 39 39 LEU H H 7.754 0.02 1 374 39 39 LEU HA H 3.907 0.02 1 375 39 39 LEU HB2 H 1.620 0.02 2 376 39 39 LEU HB3 H 0.988 0.02 2 377 39 39 LEU HD1 H -0.082 0.02 1 378 39 39 LEU HD2 H 0.600 0.02 1 379 39 39 LEU HG H 1.552 0.02 1 380 39 39 LEU CA C 57.614 0.2 1 381 39 39 LEU CB C 41.744 0.2 1 382 39 39 LEU CD1 C 14.288 0.2 2 383 39 39 LEU CD2 C 23.376 0.2 2 384 39 39 LEU CG C 26.819 0.2 1 385 39 39 LEU N N 119.598 0.2 1 386 40 40 ALA H H 8.437 0.02 1 387 40 40 ALA HA H 3.772 0.02 1 388 40 40 ALA HB H 1.294 0.02 1 389 40 40 ALA CA C 55.875 0.2 1 390 40 40 ALA CB C 17.185 0.2 1 391 40 40 ALA N N 121.385 0.2 1 392 41 41 LYS H H 7.681 0.02 1 393 41 41 LYS HA H 3.922 0.02 1 394 41 41 LYS HB2 H 1.914 0.02 2 395 41 41 LYS HB3 H 2.007 0.02 2 396 41 41 LYS HD2 H 1.771 0.02 2 397 41 41 LYS HD3 H 1.743 0.02 2 398 41 41 LYS HE2 H 3.032 0.02 2 399 41 41 LYS HE3 H 2.997 0.02 2 400 41 41 LYS HG2 H 1.585 0.02 2 401 41 41 LYS HG3 H 1.513 0.02 2 402 41 41 LYS CA C 59.759 0.2 1 403 41 41 LYS CB C 32.611 0.2 1 404 41 41 LYS CD C 29.641 0.2 1 405 41 41 LYS CE C 42.159 0.2 1 406 41 41 LYS CG C 25.618 0.2 1 407 41 41 LYS N N 116.991 0.2 1 408 42 42 GLU H H 7.796 0.02 1 409 42 42 GLU HA H 4.028 0.02 1 410 42 42 GLU HB2 H 2.105 0.02 2 411 42 42 GLU HB3 H 1.947 0.02 2 412 42 42 GLU HG2 H 2.027 0.02 2 413 42 42 GLU HG3 H 2.397 0.02 2 414 42 42 GLU CA C 59.060 0.2 1 415 42 42 GLU CB C 31.495 0.2 1 416 42 42 GLU CG C 36.084 0.2 1 417 42 42 GLU N N 117.121 0.2 1 418 43 43 LEU H H 8.305 0.02 1 419 43 43 LEU HA H 4.539 0.02 1 420 43 43 LEU HB2 H 1.262 0.02 2 421 43 43 LEU HB3 H 1.590 0.02 2 422 43 43 LEU HD1 H 0.677 0.02 1 423 43 43 LEU HD2 H 0.797 0.02 1 424 43 43 LEU HG H 1.549 0.02 1 425 43 43 LEU CA C 55.177 0.2 1 426 43 43 LEU CB C 45.062 0.2 1 427 43 43 LEU CD1 C 23.333 0.2 2 428 43 43 LEU CD2 C 26.610 0.2 2 429 43 43 LEU CG C 26.774 0.2 1 430 43 43 LEU N N 112.754 0.2 1 431 44 44 SER H H 8.255 0.02 1 432 44 44 SER HA H 4.707 0.02 1 433 44 44 SER HB2 H 3.767 0.02 2 434 44 44 SER HB3 H 4.209 0.02 2 435 44 44 SER CA C 57.490 0.2 1 436 44 44 SER CB C 65.461 0.2 1 437 44 44 SER N N 110.514 0.2 1 438 45 45 ILE H H 9.238 0.02 1 439 45 45 ILE HA H 4.419 0.02 1 440 45 45 ILE HB H 2.281 0.02 1 441 45 45 ILE HD1 H 0.814 0.02 1 442 45 45 ILE HG12 H 1.026 0.02 2 443 45 45 ILE HG13 H 0.967 0.02 2 444 45 45 ILE HG2 H 1.068 0.02 1 445 45 45 ILE CA C 61.859 0.2 1 446 45 45 ILE CB C 37.129 0.2 1 447 45 45 ILE CD1 C 13.747 0.2 1 448 45 45 ILE CG1 C 25.450 0.2 1 449 45 45 ILE CG2 C 17.237 0.2 1 450 45 45 ILE N N 120.438 0.2 1 451 46 46 ASP H H 7.488 0.02 1 452 46 46 ASP HA H 4.378 0.02 1 453 46 46 ASP HB2 H 2.419 0.02 2 454 46 46 ASP HB3 H 2.597 0.02 2 455 46 46 ASP CA C 52.752 0.2 1 456 46 46 ASP CB C 40.416 0.2 1 457 46 46 ASP N N 120.068 0.2 1 458 47 47 GLY H H 8.562 0.02 1 459 47 47 GLY HA2 H 3.918 0.02 2 460 47 47 GLY HA3 H 3.918 0.02 2 461 47 47 GLY CA C 47.318 0.2 1 462 47 47 GLY N N 114.910 0.2 1 463 48 48 GLY H H 8.328 0.02 1 464 48 48 GLY HA2 H 3.924 0.02 2 465 48 48 GLY HA3 H 3.924 0.02 2 466 48 48 GLY CA C 46.626 0.2 1 467 48 48 GLY N N 106.725 0.2 1 468 49 49 SER H H 7.255 0.02 1 469 49 49 SER HA H 4.560 0.02 1 470 49 49 SER HB2 H 3.774 0.02 2 471 49 49 SER HB3 H 3.710 0.02 2 472 49 49 SER CA C 59.559 0.2 1 473 49 49 SER CB C 65.469 0.2 1 474 49 49 SER N N 110.646 0.2 1 475 50 50 ALA H H 8.571 0.02 1 476 50 50 ALA HA H 3.826 0.02 1 477 50 50 ALA HB H 1.457 0.02 1 478 50 50 ALA CA C 56.870 0.2 1 479 50 50 ALA CB C 19.385 0.2 1 480 50 50 ALA N N 130.821 0.2 1 481 51 51 LYS H H 7.761 0.02 1 482 51 51 LYS HA H 4.237 0.02 1 483 51 51 LYS HB2 H 2.007 0.02 2 484 51 51 LYS HB3 H 1.890 0.02 2 485 51 51 LYS HD2 H 1.680 0.02 2 486 51 51 LYS HD3 H 1.762 0.02 2 487 51 51 LYS HE2 H 3.021 0.02 2 488 51 51 LYS HE3 H 3.054 0.02 2 489 51 51 LYS HG2 H 1.532 0.02 2 490 51 51 LYS HG3 H 1.557 0.02 2 491 51 51 LYS CA C 57.587 0.2 1 492 51 51 LYS CB C 32.118 0.2 1 493 51 51 LYS CD C 29.265 0.2 1 494 51 51 LYS CE C 42.466 0.2 1 495 51 51 LYS CG C 25.155 0.2 1 496 51 51 LYS N N 110.700 0.2 1 497 52 52 ARG H H 7.650 0.02 1 498 52 52 ARG HA H 4.787 0.02 1 499 52 52 ARG HB2 H 2.126 0.02 2 500 52 52 ARG HB3 H 1.837 0.02 2 501 52 52 ARG HD2 H 3.303 0.02 2 502 52 52 ARG HD3 H 3.275 0.02 2 503 52 52 ARG HG2 H 1.604 0.02 2 504 52 52 ARG HG3 H 1.705 0.02 2 505 52 52 ARG CA C 54.202 0.2 1 506 52 52 ARG CB C 29.504 0.2 1 507 52 52 ARG CD C 43.769 0.2 1 508 52 52 ARG CG C 27.358 0.2 1 509 52 52 ARG N N 120.280 0.2 1 510 53 53 ASP H H 8.157 0.02 1 511 53 53 ASP HA H 4.401 0.02 1 512 53 53 ASP HB2 H 3.032 0.02 2 513 53 53 ASP HB3 H 2.988 0.02 2 514 53 53 ASP CA C 56.347 0.2 1 515 53 53 ASP CB C 38.622 0.2 1 516 53 53 ASP N N 117.809 0.2 1 517 54 54 GLY H H 8.279 0.02 1 518 54 54 GLY HA2 H 3.742 0.02 2 519 54 54 GLY HA3 H 4.437 0.02 2 520 54 54 GLY CA C 45.628 0.2 1 521 54 54 GLY N N 104.041 0.2 1 522 55 55 SER H H 7.524 0.02 1 523 55 55 SER HA H 4.578 0.02 1 524 55 55 SER HB2 H 3.988 0.02 2 525 55 55 SER HB3 H 3.942 0.02 2 526 55 55 SER CA C 59.851 0.2 1 527 55 55 SER CB C 64.102 0.2 1 528 55 55 SER N N 113.436 0.2 1 529 56 56 LEU H H 8.818 0.02 1 530 56 56 LEU HA H 4.491 0.02 1 531 56 56 LEU HB2 H 1.784 0.02 2 532 56 56 LEU HB3 H 1.462 0.02 2 533 56 56 LEU HD1 H 0.178 0.02 1 534 56 56 LEU HD2 H 0.591 0.02 1 535 56 56 LEU HG H 1.675 0.02 1 536 56 56 LEU CA C 54.138 0.2 1 537 56 56 LEU CB C 43.260 0.2 1 538 56 56 LEU CD1 C 26.619 0.2 2 539 56 56 LEU CD2 C 22.649 0.2 2 540 56 56 LEU CG C 26.619 0.2 1 541 56 56 LEU N N 126.328 0.2 1 542 57 57 GLY H H 8.072 0.02 1 543 57 57 GLY HA2 H 4.226 0.02 2 544 57 57 GLY HA3 H 3.550 0.02 2 545 57 57 GLY CA C 45.195 0.2 1 546 57 57 GLY N N 107.077 0.2 1 547 58 58 TYR H H 8.348 0.02 1 548 58 58 TYR HA H 5.191 0.02 1 549 58 58 TYR HB2 H 2.500 0.02 2 550 58 58 TYR HB3 H 2.827 0.02 2 551 58 58 TYR HD1 H 6.789 0.02 3 552 58 58 TYR HD2 H 6.789 0.02 3 553 58 58 TYR HE1 H 6.690 0.02 3 554 58 58 TYR HE2 H 6.690 0.02 3 555 58 58 TYR CA C 57.850 0.2 1 556 58 58 TYR CB C 40.674 0.2 1 557 58 58 TYR CD1 C 132.752 0.2 3 558 58 58 TYR CD2 C 132.752 0.2 3 559 58 58 TYR CE1 C 118.250 0.2 3 560 58 58 TYR CE2 C 118.250 0.2 3 561 58 58 TYR N N 115.734 0.2 1 562 59 59 PHE H H 9.136 0.02 1 563 59 59 PHE HA H 5.037 0.02 1 564 59 59 PHE HB2 H 3.159 0.02 2 565 59 59 PHE HB3 H 3.262 0.02 2 566 59 59 PHE HD1 H 7.292 0.02 3 567 59 59 PHE HD2 H 7.292 0.02 3 568 59 59 PHE CA C 56.315 0.2 1 569 59 59 PHE CB C 41.590 0.2 1 570 59 59 PHE CD1 C 134.150 0.2 3 571 59 59 PHE CD2 C 134.145 0.2 3 572 59 59 PHE CE1 C 130.889 0.2 3 573 59 59 PHE CZ C 129.852 0.2 1 574 59 59 PHE N N 118.174 0.2 1 575 60 60 GLY H H 8.594 0.02 1 576 60 60 GLY HA2 H 5.275 0.02 2 577 60 60 GLY HA3 H 3.939 0.02 2 578 60 60 GLY CA C 43.161 0.2 1 579 60 60 GLY N N 106.839 0.2 1 580 61 61 ARG H H 8.833 0.02 1 581 61 61 ARG HA H 4.003 0.02 1 582 61 61 ARG HB2 H 1.635 0.02 2 583 61 61 ARG HB3 H 1.572 0.02 2 584 61 61 ARG HD2 H 2.588 0.02 2 585 61 61 ARG HD3 H 2.766 0.02 2 586 61 61 ARG HG2 H 1.203 0.02 2 587 61 61 ARG HG3 H 0.722 0.02 2 588 61 61 ARG CA C 57.419 0.2 1 589 61 61 ARG CB C 30.298 0.2 1 590 61 61 ARG CD C 43.054 0.2 1 591 61 61 ARG CG C 28.444 0.2 1 592 61 61 ARG N N 119.161 0.2 1 593 62 62 GLY H H 10.418 0.02 1 594 62 62 GLY HA2 H 3.803 0.02 2 595 62 62 GLY HA3 H 4.307 0.02 2 596 62 62 GLY CA C 45.501 0.2 1 597 62 62 GLY N N 112.714 0.2 1 598 63 63 LYS H H 7.706 0.02 1 599 63 63 LYS HA H 4.386 0.02 1 600 63 63 LYS HB2 H 1.857 0.02 2 601 63 63 LYS HB3 H 2.008 0.02 2 602 63 63 LYS HD2 H 1.411 0.02 2 603 63 63 LYS HD3 H 1.432 0.02 2 604 63 63 LYS HE2 H 3.254 0.02 2 605 63 63 LYS HE3 H 3.280 0.02 2 606 63 63 LYS HG2 H 1.365 0.02 2 607 63 63 LYS HG3 H 1.383 0.02 2 608 63 63 LYS CA C 57.120 0.2 1 609 63 63 LYS CB C 34.862 0.2 1 610 63 63 LYS CD C 24.646 0.2 1 611 63 63 LYS CE C 41.642 0.2 1 612 63 63 LYS CG C 20.546 0.2 1 613 63 63 LYS N N 120.687 0.2 1 614 64 64 MET H H 9.046 0.02 1 615 64 64 MET HA H 4.608 0.02 1 616 64 64 MET HB2 H 1.825 0.02 2 617 64 64 MET HB3 H 1.464 0.02 2 618 64 64 MET HE H 0.907 0.02 1 619 64 64 MET HG2 H 1.761 0.02 2 620 64 64 MET HG3 H 1.838 0.02 2 621 64 64 MET CA C 51.959 0.2 1 622 64 64 MET CB C 33.012 0.2 1 623 64 64 MET CE C 17.057 0.2 1 624 64 64 MET CG C 33.255 0.2 1 625 64 64 MET N N 117.704 0.2 1 626 65 65 VAL H H 8.043 0.02 1 627 65 65 VAL HA H 4.213 0.02 1 628 65 65 VAL HB H 2.531 0.02 1 629 65 65 VAL HG1 H 1.252 0.02 1 630 65 65 VAL HG2 H 1.198 0.02 1 631 65 65 VAL CA C 62.340 0.2 1 632 65 65 VAL CB C 32.801 0.2 1 633 65 65 VAL CG1 C 22.883 0.2 2 634 65 65 VAL CG2 C 19.280 0.2 2 635 65 65 VAL N N 113.540 0.2 1 636 66 66 LYS H H 8.877 0.02 1 637 66 66 LYS HA H 4.203 0.02 1 638 66 66 LYS HB2 H 1.931 0.02 2 639 66 66 LYS HB3 H 2.011 0.02 2 640 66 66 LYS HD2 H 1.760 0.02 2 641 66 66 LYS HD3 H 1.775 0.02 2 642 66 66 LYS HE2 H 3.002 0.02 2 643 66 66 LYS HE3 H 3.042 0.02 2 644 66 66 LYS HG2 H 1.425 0.02 2 645 66 66 LYS HG3 H 1.443 0.02 2 646 66 66 LYS CA C 61.422 0.2 1 647 66 66 LYS CB C 30.433 0.2 1 648 66 66 LYS CD C 29.177 0.2 1 649 66 66 LYS CE C 42.223 0.2 1 650 66 66 LYS CG C 24.835 0.2 1 651 66 66 LYS N N 124.592 0.2 1 652 67 67 PRO HA H 4.451 0.02 1 653 67 67 PRO HB2 H 2.416 0.02 2 654 67 67 PRO HB3 H 1.679 0.02 2 655 67 67 PRO HD2 H 3.857 0.02 2 656 67 67 PRO HD3 H 3.786 0.02 2 657 67 67 PRO HG2 H 2.033 0.02 2 658 67 67 PRO HG3 H 2.260 0.02 2 659 67 67 PRO CA C 66.049 0.2 1 660 67 67 PRO CB C 31.251 0.2 1 661 67 67 PRO CD C 49.534 0.2 1 662 67 67 PRO CG C 29.342 0.2 1 663 68 68 PHE H H 6.997 0.02 1 664 68 68 PHE HA H 3.687 0.02 1 665 68 68 PHE HB2 H 2.118 0.02 2 666 68 68 PHE HB3 H 3.456 0.02 2 667 68 68 PHE HD1 H 6.011 0.02 3 668 68 68 PHE HD2 H 6.011 0.02 3 669 68 68 PHE CA C 60.756 0.2 1 670 68 68 PHE CB C 40.182 0.2 1 671 68 68 PHE CD1 C 130.122 0.2 3 672 68 68 PHE CD2 C 130.121 0.2 3 673 68 68 PHE CE2 C 130.530 0.2 3 674 68 68 PHE CZ C 128.362 0.2 1 675 68 68 PHE N N 115.149 0.2 1 676 69 69 GLU H H 8.562 0.02 1 677 69 69 GLU HA H 3.996 0.02 1 678 69 69 GLU HB2 H 2.316 0.02 2 679 69 69 GLU HB3 H 2.281 0.02 2 680 69 69 GLU HG2 H 2.260 0.02 2 681 69 69 GLU HG3 H 2.556 0.02 2 682 69 69 GLU CA C 60.964 0.2 1 683 69 69 GLU CB C 30.925 0.2 1 684 69 69 GLU CG C 37.944 0.2 1 685 69 69 GLU N N 119.933 0.2 1 686 70 70 ASP H H 9.074 0.02 1 687 70 70 ASP HA H 4.385 0.02 1 688 70 70 ASP HB2 H 2.584 0.02 2 689 70 70 ASP HB3 H 2.634 0.02 2 690 70 70 ASP CA C 57.173 0.2 1 691 70 70 ASP CB C 40.188 0.2 1 692 70 70 ASP N N 116.956 0.2 1 693 71 71 ALA H H 6.888 0.02 1 694 71 71 ALA HA H 4.172 0.02 1 695 71 71 ALA HB H 1.373 0.02 1 696 71 71 ALA CA C 54.315 0.2 1 697 71 71 ALA CB C 20.502 0.2 1 698 71 71 ALA N N 117.745 0.2 1 699 72 72 ALA H H 8.860 0.02 1 700 72 72 ALA HA H 3.746 0.02 1 701 72 72 ALA HB H 1.400 0.02 1 702 72 72 ALA CA C 55.393 0.2 1 703 72 72 ALA CB C 19.084 0.2 1 704 72 72 ALA N N 120.783 0.2 1 705 73 73 PHE H H 8.275 0.02 1 706 73 73 PHE HA H 4.021 0.02 1 707 73 73 PHE HB2 H 3.279 0.02 2 708 73 73 PHE HB3 H 3.057 0.02 2 709 73 73 PHE HD1 H 7.647 0.02 3 710 73 73 PHE HD2 H 7.647 0.02 3 711 73 73 PHE HE1 H 7.657 0.02 3 712 73 73 PHE HE2 H 7.657 0.02 3 713 73 73 PHE HZ H 7.758 0.02 1 714 73 73 PHE CA C 61.566 0.2 1 715 73 73 PHE CB C 38.327 0.2 1 716 73 73 PHE CD1 C 131.885 0.2 3 717 73 73 PHE CD2 C 131.884 0.2 3 718 73 73 PHE CE1 C 136.916 0.2 3 719 73 73 PHE CE2 C 136.916 0.2 3 720 73 73 PHE CZ C 136.232 0.2 1 721 73 73 PHE N N 110.353 0.2 1 722 74 74 ARG H H 7.047 0.02 1 723 74 74 ARG HA H 4.474 0.02 1 724 74 74 ARG HB2 H 2.026 0.02 2 725 74 74 ARG HB3 H 1.819 0.02 2 726 74 74 ARG HD2 H 3.239 0.02 2 727 74 74 ARG HD3 H 3.256 0.02 2 728 74 74 ARG HG2 H 1.886 0.02 2 729 74 74 ARG HG3 H 1.731 0.02 2 730 74 74 ARG CA C 56.367 0.2 1 731 74 74 ARG CB C 31.700 0.2 1 732 74 74 ARG CD C 43.804 0.2 1 733 74 74 ARG CG C 27.850 0.2 1 734 74 74 ARG N N 116.189 0.2 1 735 75 75 LEU H H 7.033 0.02 1 736 75 75 LEU HA H 4.279 0.02 1 737 75 75 LEU HB2 H 1.746 0.02 2 738 75 75 LEU HB3 H 1.485 0.02 2 739 75 75 LEU HD1 H 0.561 0.02 1 740 75 75 LEU HD2 H 0.562 0.02 1 741 75 75 LEU HG H 2.059 0.02 1 742 75 75 LEU CA C 55.001 0.2 1 743 75 75 LEU CB C 43.145 0.2 1 744 75 75 LEU CD1 C 21.836 0.2 2 745 75 75 LEU CD2 C 21.989 0.2 2 746 75 75 LEU CG C 25.811 0.2 1 747 75 75 LEU N N 119.425 0.2 1 748 76 76 GLN H H 9.087 0.02 1 749 76 76 GLN HA H 4.407 0.02 1 750 76 76 GLN HB2 H 2.197 0.02 2 751 76 76 GLN HB3 H 1.775 0.02 2 752 76 76 GLN HE21 H 7.628 0.02 2 753 76 76 GLN HE22 H 6.922 0.02 2 754 76 76 GLN HG2 H 2.469 0.02 2 755 76 76 GLN HG3 H 2.524 0.02 2 756 76 76 GLN CA C 54.459 0.2 1 757 76 76 GLN CB C 29.620 0.2 1 758 76 76 GLN CG C 34.059 0.2 1 759 76 76 GLN N N 121.205 0.2 1 760 76 76 GLN NE2 N 113.574 0.2 1 761 77 77 VAL H H 8.901 0.02 1 762 77 77 VAL HA H 4.403 0.02 1 763 77 77 VAL HB H 2.889 0.02 1 764 77 77 VAL HG1 H 0.765 0.02 1 765 77 77 VAL HG2 H 0.809 0.02 1 766 77 77 VAL CA C 67.583 0.2 1 767 77 77 VAL CB C 28.616 0.2 1 768 77 77 VAL CG1 C 26.541 0.2 2 769 77 77 VAL CG2 C 22.421 0.2 2 770 77 77 VAL N N 121.809 0.2 1 771 78 78 GLY H H 9.049 0.02 1 772 78 78 GLY HA2 H 4.371 0.02 2 773 78 78 GLY HA3 H 3.561 0.02 2 774 78 78 GLY CA C 45.133 0.2 1 775 78 78 GLY N N 117.559 0.2 1 776 79 79 GLU H H 8.093 0.02 1 777 79 79 GLU HA H 4.267 0.02 1 778 79 79 GLU HB2 H 2.169 0.02 2 779 79 79 GLU HB3 H 1.966 0.02 2 780 79 79 GLU HG2 H 2.335 0.02 2 781 79 79 GLU HG3 H 2.172 0.02 2 782 79 79 GLU CA C 56.547 0.2 1 783 79 79 GLU CB C 32.290 0.2 1 784 79 79 GLU CG C 37.025 0.2 1 785 79 79 GLU N N 122.304 0.2 1 786 80 80 VAL H H 8.133 0.02 1 787 80 80 VAL HA H 5.046 0.02 1 788 80 80 VAL HB H 1.906 0.02 1 789 80 80 VAL HG1 H 1.147 0.02 1 790 80 80 VAL HG2 H 0.951 0.02 1 791 80 80 VAL CA C 60.322 0.2 1 792 80 80 VAL CB C 33.557 0.2 1 793 80 80 VAL CG1 C 22.577 0.2 2 794 80 80 VAL CG2 C 21.978 0.2 2 795 80 80 VAL N N 122.253 0.2 1 796 81 81 SER H H 9.927 0.02 1 797 81 81 SER HA H 4.346 0.02 1 798 81 81 SER HB2 H 4.512 0.02 2 799 81 81 SER HB3 H 3.757 0.02 2 800 81 81 SER CA C 59.316 0.2 1 801 81 81 SER CB C 65.988 0.2 1 802 81 81 SER N N 125.484 0.2 1 803 82 82 GLU H H 7.986 0.02 1 804 82 82 GLU HA H 4.623 0.02 1 805 82 82 GLU HB2 H 2.252 0.02 2 806 82 82 GLU HB3 H 1.853 0.02 2 807 82 82 GLU HG2 H 2.447 0.02 2 808 82 82 GLU HG3 H 2.380 0.02 2 809 82 82 GLU CA C 55.651 0.2 1 810 82 82 GLU CB C 28.330 0.2 1 811 82 82 GLU CG C 36.349 0.2 1 812 82 82 GLU N N 116.381 0.2 1 813 83 83 PRO HA H 4.733 0.02 1 814 83 83 PRO HB2 H 2.098 0.02 2 815 83 83 PRO HB3 H 1.887 0.02 2 816 83 83 PRO HD2 H 3.644 0.02 2 817 83 83 PRO HD3 H 3.862 0.02 2 818 83 83 PRO HG2 H 2.039 0.02 2 819 83 83 PRO HG3 H 1.469 0.02 2 820 83 83 PRO CA C 63.682 0.2 1 821 83 83 PRO CB C 31.442 0.2 1 822 83 83 PRO CD C 50.079 0.2 1 823 83 83 PRO CG C 28.966 0.2 1 824 84 84 VAL H H 9.630 0.02 1 825 84 84 VAL HA H 4.361 0.02 1 826 84 84 VAL HB H 1.993 0.02 1 827 84 84 VAL HG1 H 0.786 0.02 1 828 84 84 VAL HG2 H 0.993 0.02 1 829 84 84 VAL CA C 61.251 0.2 1 830 84 84 VAL CB C 35.610 0.2 1 831 84 84 VAL CG1 C 20.888 0.2 2 832 84 84 VAL CG2 C 20.645 0.2 2 833 84 84 VAL N N 127.594 0.2 1 834 85 85 LYS H H 8.827 0.02 1 835 85 85 LYS HA H 4.280 0.02 1 836 85 85 LYS HB2 H 1.717 0.02 2 837 85 85 LYS HB3 H 1.424 0.02 2 838 85 85 LYS HD2 H 1.231 0.02 2 839 85 85 LYS HD3 H 1.571 0.02 2 840 85 85 LYS HE2 H 2.867 0.02 2 841 85 85 LYS HE3 H 2.924 0.02 2 842 85 85 LYS HG2 H 0.695 0.02 2 843 85 85 LYS HG3 H 1.067 0.02 2 844 85 85 LYS CA C 56.161 0.2 1 845 85 85 LYS CB C 33.684 0.2 1 846 85 85 LYS CD C 28.939 0.2 1 847 85 85 LYS CE C 42.561 0.2 1 848 85 85 LYS CG C 24.974 0.2 1 849 85 85 LYS N N 130.184 0.2 1 850 86 86 SER H H 9.594 0.02 1 851 86 86 SER HA H 4.925 0.02 1 852 86 86 SER HB2 H 4.599 0.02 2 853 86 86 SER HB3 H 3.815 0.02 2 854 86 86 SER CA C 56.939 0.2 1 855 86 86 SER CB C 67.836 0.2 1 856 86 86 SER N N 125.071 0.2 1 857 87 87 GLU H H 9.615 0.02 1 858 87 87 GLU HA H 4.120 0.02 1 859 87 87 GLU HB2 H 1.863 0.02 2 860 87 87 GLU HB3 H 1.766 0.02 2 861 87 87 GLU HG2 H 1.527 0.02 2 862 87 87 GLU HG3 H 1.196 0.02 2 863 87 87 GLU CA C 58.085 0.2 1 864 87 87 GLU CB C 29.380 0.2 1 865 87 87 GLU CG C 35.378 0.2 1 866 87 87 GLU N N 118.510 0.2 1 867 88 88 PHE H H 8.817 0.02 1 868 88 88 PHE HA H 4.539 0.02 1 869 88 88 PHE HB2 H 3.325 0.02 2 870 88 88 PHE HB3 H 2.627 0.02 2 871 88 88 PHE HD1 H 7.402 0.02 3 872 88 88 PHE HD2 H 7.402 0.02 3 873 88 88 PHE HE1 H 7.268 0.02 3 874 88 88 PHE HE2 H 7.268 0.02 3 875 88 88 PHE CA C 58.501 0.2 1 876 88 88 PHE CB C 40.159 0.2 1 877 88 88 PHE CD1 C 130.544 0.2 3 878 88 88 PHE CD2 C 130.544 0.2 3 879 88 88 PHE CE1 C 130.196 0.2 3 880 88 88 PHE CE2 C 130.196 0.2 3 881 88 88 PHE N N 118.385 0.2 1 882 89 89 GLY H H 7.405 0.02 1 883 89 89 GLY HA2 H 3.696 0.02 2 884 89 89 GLY HA3 H 4.438 0.02 2 885 89 89 GLY CA C 45.088 0.2 1 886 89 89 GLY N N 107.269 0.2 1 887 90 90 TYR H H 9.119 0.02 1 888 90 90 TYR HA H 5.080 0.02 1 889 90 90 TYR HB2 H 2.583 0.02 2 890 90 90 TYR HB3 H 2.214 0.02 2 891 90 90 TYR HD1 H 6.706 0.02 3 892 90 90 TYR HD2 H 6.706 0.02 3 893 90 90 TYR HE1 H 6.875 0.02 3 894 90 90 TYR HE2 H 6.875 0.02 3 895 90 90 TYR CA C 57.336 0.2 1 896 90 90 TYR CB C 41.829 0.2 1 897 90 90 TYR CD1 C 132.244 0.2 3 898 90 90 TYR CD2 C 132.244 0.2 3 899 90 90 TYR CE1 C 118.136 0.2 3 900 90 90 TYR CE2 C 118.136 0.2 3 901 90 90 TYR N N 119.181 0.2 1 902 91 91 HIS H H 9.879 0.02 1 903 91 91 HIS HA H 5.557 0.02 1 904 91 91 HIS HB2 H 3.214 0.02 2 905 91 91 HIS HB3 H 3.038 0.02 2 906 91 91 HIS HD1 H 10.021 0.02 1 907 91 91 HIS HD2 H 7.242 0.02 1 908 91 91 HIS HE1 H 6.603 0.02 1 909 91 91 HIS CA C 54.446 0.2 1 910 91 91 HIS CB C 31.297 0.2 1 911 91 91 HIS CD2 C 130.824 0.2 1 912 91 91 HIS CE1 C 129.158 0.2 1 913 91 91 HIS N N 120.399 0.2 1 914 92 92 VAL H H 9.102 0.02 1 915 92 92 VAL HA H 3.987 0.02 1 916 92 92 VAL HB H 1.855 0.02 1 917 92 92 VAL HG1 H 0.747 0.02 1 918 92 92 VAL HG2 H 0.810 0.02 1 919 92 92 VAL CA C 63.928 0.2 1 920 92 92 VAL CB C 33.222 0.2 1 921 92 92 VAL CG1 C 20.770 0.2 2 922 92 92 VAL CG2 C 21.531 0.2 2 923 92 92 VAL N N 122.606 0.2 1 924 93 93 ILE H H 8.623 0.02 1 925 93 93 ILE HA H 4.779 0.02 1 926 93 93 ILE HB H 1.362 0.02 1 927 93 93 ILE HD1 H -0.100 0.02 1 928 93 93 ILE HG12 H 0.545 0.02 2 929 93 93 ILE HG13 H 1.481 0.02 2 930 93 93 ILE HG2 H 0.643 0.02 1 931 93 93 ILE CA C 60.936 0.2 1 932 93 93 ILE CB C 41.772 0.2 1 933 93 93 ILE CD1 C 13.981 0.2 1 934 93 93 ILE CG1 C 27.862 0.2 1 935 93 93 ILE CG2 C 17.878 0.2 1 936 93 93 ILE N N 128.087 0.2 1 937 94 94 LYS H H 8.881 0.02 1 938 94 94 LYS HA H 5.311 0.02 1 939 94 94 LYS HB2 H 0.604 0.02 2 940 94 94 LYS HB3 H 0.719 0.02 2 941 94 94 LYS HD2 H 0.931 0.02 2 942 94 94 LYS HD3 H 1.115 0.02 2 943 94 94 LYS HE2 H 2.628 0.02 2 944 94 94 LYS HE3 H 2.656 0.02 2 945 94 94 LYS HG2 H 0.838 0.02 2 946 94 94 LYS HG3 H 0.613 0.02 2 947 94 94 LYS CA C 54.233 0.2 1 948 94 94 LYS CB C 36.488 0.2 1 949 94 94 LYS CD C 30.125 0.2 1 950 94 94 LYS CE C 42.276 0.2 1 951 94 94 LYS CG C 25.369 0.2 1 952 94 94 LYS N N 125.877 0.2 1 953 95 95 ARG H H 7.955 0.02 1 954 95 95 ARG HA H 5.023 0.02 1 955 95 95 ARG HB2 H 2.123 0.02 2 956 95 95 ARG HB3 H 1.507 0.02 2 957 95 95 ARG HD2 H 3.250 0.02 2 958 95 95 ARG HD3 H 3.174 0.02 2 959 95 95 ARG HG2 H 1.877 0.02 2 960 95 95 ARG HG3 H 1.728 0.02 2 961 95 95 ARG CA C 56.014 0.2 1 962 95 95 ARG CB C 29.757 0.2 1 963 95 95 ARG CD C 43.592 0.2 1 964 95 95 ARG CG C 28.044 0.2 1 965 95 95 ARG N N 126.274 0.2 1 966 96 96 LEU H H 9.017 0.02 1 967 96 96 LEU HA H 4.587 0.02 1 968 96 96 LEU HB2 H 1.689 0.02 2 969 96 96 LEU HB3 H 1.082 0.02 2 970 96 96 LEU HD1 H 0.771 0.02 1 971 96 96 LEU HD2 H 0.722 0.02 1 972 96 96 LEU HG H 1.472 0.02 1 973 96 96 LEU CA C 54.521 0.2 1 974 96 96 LEU CB C 44.384 0.2 1 975 96 96 LEU CD1 C 24.900 0.2 2 976 96 96 LEU CD2 C 23.403 0.2 2 977 96 96 LEU CG C 28.318 0.2 1 978 96 96 LEU N N 129.551 0.2 1 979 97 97 GLY H H 7.956 0.02 1 980 97 97 GLY HA2 H 3.939 0.02 2 981 97 97 GLY HA3 H 3.595 0.02 2 982 97 97 GLY CA C 47.197 0.2 1 983 97 97 GLY N N 114.322 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name CsPin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 9 LYS N 1.90 0.02 2 10 ILE N 2.07 0.06 3 11 LYS N 2.02 0.03 4 12 CYS N 2.09 0.05 5 13 SER N 2.08 0.04 6 14 HIS N 2.14 0.05 7 16 LEU N 2.09 0.04 8 18 LYS N 1.95 0.04 9 19 LYS N 1.90 0.03 10 20 GLN N 2.19 0.07 11 22 GLU N 2.10 0.04 12 23 ALA N 2.05 0.04 13 24 LEU N 2.06 0.03 14 25 ALA N 2.05 0.04 15 26 VAL N 2.04 0.04 16 27 GLN N 2.01 0.04 17 28 GLU N 2.10 0.02 18 29 ARG N 2.06 0.06 19 30 LEU N 2.03 0.04 20 31 LYS N 2.03 0.04 21 32 ALA N 1.97 0.02 22 33 GLY N 2.00 0.05 23 34 GLU N 2.06 0.04 24 35 LYS N 1.86 0.06 25 36 PHE N 1.91 0.16 26 37 GLY N 2.22 0.11 27 38 LYS N 1.98 0.05 28 39 LEU N 2.02 0.04 29 40 ALA N 2.08 0.03 30 41 LYS N 2.07 0.05 31 42 GLU N 2.04 0.03 32 43 LEU N 2.07 0.05 33 45 ILE N 2.06 0.08 34 46 ASP N 2.15 0.05 35 49 SER N 1.96 0.04 36 50 ALA N 2.44 0.12 37 51 LYS N 2.16 0.12 38 52 ARG N 2.13 0.10 39 53 ASP N 2.24 0.13 40 54 GLY N 2.24 0.03 41 55 SER N 2.10 0.04 42 56 LEU N 2.19 0.07 43 57 GLY N 2.03 0.04 44 58 TYR N 2.04 0.03 45 59 PHE N 2.08 0.04 46 60 GLY N 2.02 0.03 47 61 ARG N 1.95 0.05 48 62 GLY N 1.88 0.04 49 63 LYS N 2.00 0.05 50 66 LYS N 2.23 0.12 51 68 PHE N 2.15 0.06 52 69 GLU N 2.15 0.06 53 70 ASP N 2.07 0.04 54 71 ALA N 2.06 0.05 55 72 ALA N 2.08 0.04 56 74 ARG N 2.02 0.05 57 75 LEU N 1.99 0.02 58 76 GLN N 1.89 0.02 59 81 SER N 2.09 0.07 60 82 GLU N 1.78 0.03 61 84 VAL N 2.01 0.04 62 85 LYS N 2.05 0.02 63 86 SER N 1.91 0.04 64 87 GLU N 2.12 0.13 65 88 PHE N 2.01 0.04 66 89 GLY N 2.00 0.03 67 90 TYR N 2.00 0.05 68 91 HIS N 2.09 0.08 69 92 VAL N 1.96 0.05 70 93 ILE N 2.01 0.07 71 94 LYS N 2.15 0.05 72 95 ARG N 2.09 0.03 73 96 LEU N 2.18 0.06 74 97 GLY N 1.96 0.05 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name CsPin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 9 LYS N 1.51 0.03 2 10 ILE N 1.45 0.01 3 11 LYS N 1.51 0.04 4 12 CYS N 1.45 0.02 5 13 SER N 1.47 0.02 6 14 HIS N 1.61 0.01 7 15 ILE N 1.38 0.01 8 16 LEU N 1.53 0.03 9 17 VAL N 1.46 0.02 10 18 LYS N 1.33 0.02 11 19 LYS N 1.36 0.01 12 20 GLN N 1.71 0.07 13 22 GLU N 1.53 0.02 14 23 ALA N 1.43 0.01 15 24 LEU N 1.45 0.01 16 25 ALA N 1.45 0.01 17 26 VAL N 1.41 0.01 18 27 GLN N 1.45 0.02 19 28 GLU N 1.46 0.02 20 29 ARG N 1.51 0.03 21 30 LEU N 1.44 0.02 22 31 LYS N 1.51 0.03 23 32 ALA N 1.32 0.02 24 33 GLY N 1.36 0.02 25 34 GLU N 1.53 0.03 26 35 LYS N 1.34 0.01 27 36 PHE N 1.72 0.17 28 37 GLY N 1.71 0.07 29 38 LYS N 1.45 0.02 30 39 LEU N 1.46 0.04 31 40 ALA N 1.58 0.01 32 41 LYS N 1.44 0.03 33 42 GLU N 1.39 0.01 34 43 LEU N 1.41 0.02 35 44 SER N 1.43 0.01 36 45 ILE N 1.53 0.02 37 46 ASP N 1.57 0.03 38 47 GLY N 1.59 0.19 39 48 GLY N 1.79 0.08 40 49 SER N 1.79 0.09 41 50 ALA N 1.82 0.05 42 51 LYS N 1.71 0.05 43 52 ARG N 1.75 0.07 44 53 ASP N 1.82 0.14 45 54 GLY N 1.70 0.02 46 55 SER N 1.60 0.03 47 56 LEU N 1.56 0.04 48 57 GLY N 1.52 0.03 49 58 TYR N 1.52 0.01 50 59 PHE N 1.48 0.02 51 60 GLY N 1.45 0.04 52 61 ARG N 1.46 0.03 53 62 GLY N 1.48 0.03 54 63 LYS N 1.52 0.02 55 64 MET N 1.44 0.01 56 65 VAL N 1.34 0.02 57 66 LYS N 1.65 0.04 58 68 PHE N 1.47 0.03 59 69 GLU N 1.50 0.01 60 70 ASP N 1.48 0.02 61 71 ALA N 1.45 0.02 62 72 ALA N 1.47 0.02 63 73 PHE N 1.44 0.01 64 74 ARG N 1.38 0.02 65 75 LEU N 1.43 0.01 66 76 GLN N 1.33 0.02 67 77 VAL N 1.38 0.01 68 78 GLY N 1.46 0.02 69 79 GLU N 1.47 0.05 70 80 VAL N 1.42 0.02 71 81 SER N 1.46 0.01 72 82 GLU N 1.23 0.02 73 84 VAL N 1.40 0.03 74 85 LYS N 1.48 0.02 75 86 SER N 1.42 0.02 76 87 GLU N 1.58 0.17 77 88 PHE N 1.49 0.02 78 89 GLY N 1.39 0.02 79 90 TYR N 1.34 0.02 80 91 HIS N 1.37 0.01 81 92 VAL N 1.37 0.01 82 93 ILE N 1.44 0.03 83 94 LYS N 1.51 0.02 84 95 ARG N 1.48 0.04 85 96 LEU N 1.51 0.02 86 97 GLY N 1.41 0.02 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label $2D_1H-15N_HSQC_No.2_12 stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name CsPin _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 9 LYS N 7.27 0.12 . . 2 10 ILE N 9.11 0.41 . . 3 11 LYS N 8.79 0.28 . . 4 12 CYS N 9.41 0.38 . . 5 13 SER N 9.18 0.23 . . 6 14 HIS N 9.54 0.28 . . 7 16 LEU N 9.48 0.29 . . 8 18 LYS N 9.56 0.12 . . 9 19 LYS N 8.72 0.19 . . 10 20 GLN N 9.63 0.28 . . 11 22 GLU N 9.27 0.27 . . 12 23 ALA N 9.32 0.16 . . 13 24 LEU N 9.21 0.12 . . 14 25 ALA N 9.54 0.11 . . 15 26 VAL N 8.94 0.17 . . 16 27 GLN N 9.34 0.29 . . 17 28 GLU N 9.63 0.25 . . 18 29 ARG N 8.28 0.12 . . 19 30 LEU N 9.62 0.19 . . 20 31 LYS N 8.22 0.15 . . 21 32 ALA N 9.14 0.19 . . 22 33 GLY N 9.14 0.39 . . 23 34 GLU N 9.18 0.24 . . 24 35 LYS N 8.71 0.10 . . 25 36 PHE N 9.00 1.03 . . 26 37 GLY N 9.28 0.38 . . 27 38 LYS N 8.92 0.14 . . 28 39 LEU N 10.09 0.29 . . 29 40 ALA N 8.64 0.21 . . 30 41 LYS N 9.54 0.17 . . 31 42 GLU N 9.65 0.19 . . 32 43 LEU N 9.37 0.29 . . 33 45 ILE N 9.59 0.42 . . 34 46 ASP N 9.78 0.14 . . 35 49 SER N 11.18 0.49 . . 36 50 ALA N 12.00 0.29 . . 37 51 LYS N 10.96 0.59 . . 38 52 ARG N 9.24 0.37 . . 39 53 ASP N 11.22 0.88 . . 40 54 GLY N 10.67 0.24 . . 41 55 SER N 9.55 0.18 . . 42 56 LEU N 9.71 0.52 . . 43 57 GLY N 9.79 0.15 . . 44 58 TYR N 9.28 0.19 . . 45 59 PHE N 9.05 0.20 . . 46 60 GLY N 8.54 0.29 . . 47 61 ARG N 9.79 0.20 . . 48 62 GLY N 9.28 0.49 . . 49 63 LYS N 8.69 0.21 . . 50 66 LYS N 9.64 0.41 . . 51 68 PHE N 9.80 0.44 . . 52 69 GLU N 9.40 0.26 . . 53 70 ASP N 9.58 0.12 . . 54 71 ALA N 9.49 0.15 . . 55 72 ALA N 9.22 0.09 . . 56 74 ARG N 9.50 0.26 . . 57 75 LEU N 8.96 0.09 . . 58 76 GLN N 9.68 0.43 . . 59 81 SER N 8.82 0.16 . . 60 82 GLU N 9.78 0.16 . . 61 84 VAL N 8.58 0.14 . . 62 85 LYS N 9.07 0.22 . . 63 86 SER N 9.73 0.31 . . 64 87 GLU N 10.84 1.03 . . 65 88 PHE N 10.31 0.34 . . 66 89 GLY N 9.67 0.08 . . 67 90 TYR N 10.16 0.20 . . 68 91 HIS N 8.85 0.43 . . 69 92 VAL N 9.04 0.26 . . 70 93 ILE N 9.39 0.17 . . 71 94 LYS N 9.11 0.16 . . 72 95 ARG N 9.02 0.20 . . 73 96 LEU N 9.45 0.62 . . 74 97 GLY N 8.93 0.11 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label $2D_1H-15N_HSQC_No.3_13 stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name CsPin _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 9 LYS N 8.38 0.08 . . 2 10 ILE N 10.75 0.10 . . 3 11 LYS N 11.16 0.18 . . 4 12 CYS N 11.04 0.17 . . 5 13 SER N 10.13 0.10 . . 6 14 HIS N 11.35 0.13 . . 7 15 ILE N 11.00 0.13 . . 8 16 LEU N 10.69 0.24 . . 9 17 VAL N 11.50 0.09 . . 10 18 LYS N 11.06 0.12 . . 11 19 LYS N 10.04 0.07 . . 12 20 GLN N 10.76 0.13 . . 13 22 GLU N 10.86 0.11 . . 14 23 ALA N 10.66 0.09 . . 15 24 LEU N 10.86 0.07 . . 16 25 ALA N 11.05 0.12 . . 17 26 VAL N 10.55 0.08 . . 18 27 GLN N 10.94 0.14 . . 19 28 GLU N 11.05 0.13 . . 20 29 ARG N 10.66 0.15 . . 21 30 LEU N 11.11 0.07 . . 22 31 LYS N 9.89 0.10 . . 23 32 ALA N 10.55 0.09 . . 24 33 GLY N 10.21 0.07 . . 25 34 GLU N 11.03 0.11 . . 26 35 LYS N 10.79 0.14 . . 27 36 PHE N 12.20 0.37 . . 28 37 GLY N 11.10 0.15 . . 29 38 LYS N 10.63 0.11 . . 30 39 LEU N 11.45 0.07 . . 31 40 ALA N 10.53 0.12 . . 32 41 LYS N 11.12 0.08 . . 33 42 GLU N 11.12 0.11 . . 34 43 LEU N 11.17 0.20 . . 35 44 SER N 10.77 0.16 . . 36 45 ILE N 11.54 0.17 . . 37 46 ASP N 11.63 0.14 . . 38 47 GLY N 12.57 0.93 . . 39 48 GLY N 10.72 0.23 . . 40 49 SER N 14.72 0.46 . . 41 50 ALA N 16.54 0.21 . . 42 51 LYS N 16.11 0.09 . . 43 52 ARG N 10.97 0.12 . . 44 53 ASP N 13.69 0.19 . . 45 54 GLY N 12.65 0.13 . . 46 55 SER N 12.09 0.23 . . 47 56 LEU N 11.18 0.18 . . 48 57 GLY N 11.43 0.12 . . 49 58 TYR N 10.61 0.15 . . 50 59 PHE N 10.76 0.25 . . 51 60 GLY N 10.33 0.14 . . 52 61 ARG N 11.07 0.09 . . 53 62 GLY N 10.55 0.27 . . 54 63 LYS N 10.24 0.12 . . 55 64 MET N 10.90 0.10 . . 56 65 VAL N 14.58 0.17 . . 57 66 LYS N 11.26 0.13 . . 58 68 PHE N 10.89 0.18 . . 59 69 GLU N 11.25 0.13 . . 60 70 ASP N 10.99 0.05 . . 61 71 ALA N 11.06 0.07 . . 62 72 ALA N 11.01 0.09 . . 63 73 PHE N 10.86 0.17 . . 64 74 ARG N 11.03 0.21 . . 65 75 LEU N 10.45 0.11 . . 66 76 GLN N 11.14 0.14 . . 67 77 VAL N 11.01 0.08 . . 68 78 GLY N 10.83 0.10 . . 69 79 GLU N 10.98 0.12 . . 70 80 VAL N 9.51 0.09 . . 71 81 SER N 10.59 0.08 . . 72 82 GLU N 10.86 0.13 . . 73 84 VAL N 10.36 0.12 . . 74 85 LYS N 10.11 0.11 . . 75 86 SER N 12.10 0.12 . . 76 87 GLU N 13.15 0.26 . . 77 88 PHE N 12.28 0.16 . . 78 89 GLY N 11.55 0.11 . . 79 90 TYR N 11.05 0.09 . . 80 91 HIS N 10.61 0.07 . . 81 92 VAL N 9.95 0.14 . . 82 93 ILE N 10.56 0.21 . . 83 94 LYS N 10.68 0.18 . . 84 95 ARG N 11.11 0.05 . . 85 96 LEU N 11.37 0.21 . . 86 97 GLY N 10.49 0.16 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name CsPin _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 0.9 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 9 LYS 0.51 0.03 10 ILE 0.78 0.07 11 LYS 0.84 0.08 12 CYS 0.79 0.07 13 SER 0.64 0.05 14 HIS 0.67 0.05 16 LEU 0.72 0.06 18 LYS 0.79 0.05 19 LYS 0.71 0.04 20 GLN 0.74 0.07 22 GLU 0.67 0.05 23 ALA 0.82 0.06 24 LEU 0.65 0.04 25 ALA 0.81 0.04 26 VAL 0.75 0.04 27 GLN 0.74 0.04 28 GLU 0.82 0.05 29 ARG 0.71 0.04 30 LEU 0.78 0.05 31 LYS 0.56 0.03 32 ALA 0.73 0.04 33 GLY 0.85 0.05 34 GLU 0.74 0.04 35 LYS 0.70 0.05 36 PHE 0.83 0.15 37 GLY 0.62 0.05 38 LYS 0.62 0.04 39 LEU 0.81 0.06 40 ALA 0.72 0.04 41 LYS 0.82 0.05 42 GLU 0.70 0.04 43 LEU 0.87 0.07 45 ILE 0.79 0.08 46 ASP 0.77 0.06 49 SER 0.65 0.07 50 ALA 0.75 0.06 51 LYS 0.81 0.07 52 ARG 0.76 0.08 53 ASP 0.82 0.10 54 GLY 0.76 0.06 55 SER 0.73 0.05 56 LEU 0.68 0.06 57 GLY 0.71 0.05 58 TYR 0.77 0.06 59 PHE 0.75 0.06 60 GLY 0.66 0.05 61 ARG 0.82 0.05 62 GLY 0.72 0.07 63 LYS 0.81 0.06 66 LYS 0.80 0.09 68 PHE 0.86 0.07 69 GLU 0.76 0.06 70 ASP 0.74 0.05 71 ALA 0.77 0.05 72 ALA 0.79 0.05 74 ARG 0.69 0.04 75 LEU 0.69 0.04 76 GLN 0.80 0.07 81 SER 0.90 0.07 82 GLU 0.71 0.05 84 VAL 0.79 0.06 85 LYS 0.75 0.05 86 SER 0.85 0.08 87 GLU 0.74 0.12 88 PHE 0.69 0.05 89 GLY 0.97 0.07 90 TYR 0.81 0.07 91 HIS 0.71 0.06 92 VAL 0.81 0.06 93 ILE 0.85 0.08 94 LYS 0.70 0.05 95 ARG 0.76 0.06 96 LEU 0.90 0.10 97 GLY 0.72 0.05 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name CsPin _Tau_e_value_units ps _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 9 LYS N . 0.79 0.01 148.2 16.8 . . . . . . . . . . 10 ILE N . 0.89 0.02 18.7 28.6 . . . . . . . . . . 11 LYS N . 0.87 0.02 28.3 32.7 . . . . . . . . . . 12 CYS N . 0.93 0.02 41.4 65.6 . . . . . . . . . . 13 SER N . 0.89 0.02 130.1 48.7 . . . . . . . . . . 14 HIS N . 0.89 0.02 84.3 48.9 . . . . . . . . . . 16 LEU N . 0.90 0.02 72.0 100.3 . . . . . . . . . . 18 LYS N . 0.85 0.02 1.1 5.5 . . . . . . . . . . 19 LYS N . 0.83 0.01 47.1 18.8 . . . . . . . . . . 20 GLN N . 0.92 0.06 1732.4 1012.2 . . . . . . . . . . 22 GLU N . 0.89 0.02 205.8 197.0 . . . . . . . . . . 23 ALA N . 0.92 0.02 8.3 16.4 . . . . . . . . . . 24 LEU N . 0.85 0.02 1074.8 153.4 . . . . . . . . . . 25 ALA N . 0.92 0.02 2.5 9.4 . . . . . . . . . . 26 VAL N . 0.88 0.02 14.2 18.7 . . . . . . . . . . 27 GLN N . 0.92 0.02 67.7 43.2 . . . . . . . . . . 28 GLU N . 0.97 0.02 272.5 418.8 . . . . . . . . . . 29 ARG N . 0.87 0.02 85.3 85.5 . . . . . . . . . . 30 LEU N . 0.88 0.01 9.0 16.4 . . . . . . . . . . 31 LYS N . 0.85 0.01 181.9 93.3 . . . . . . . . . . 32 ALA N . 0.83 0.01 12.3 14.1 . . . . . . . . . . 33 GLY N . 0.84 0.03 941.5 288.3 . . . . . . . . . . 34 GLU N . 0.90 0.02 51.6 32.6 . . . . . . . . . . 35 LYS N . 0.86 0.02 121.0 34.7 . . . . . . . . . . 36 PHE N . 0.86 0.12 1127.7 1047.9 . . . . . . . . . . 37 GLY N . 0.79 0.06 1739.0 438.0 . . . . . . . . . . 38 LYS N . 0.86 0.02 119.7 38.1 . . . . . . . . . . 39 LEU N . 0.92 0.02 17.5 30.8 . . . . . . . . . . 40 ALA N . 0.83 0.02 1265.9 85.6 . . . . . . . . . . 41 LYS N . 0.92 0.02 3.8 11.2 . . . . . . . . . . 42 GLU N . 0.91 0.02 1149.0 247.4 . . . . . . . . . . 43 LEU N . 0.92 0.03 1862.0 711.3 . . . . . . . . . . 45 ILE N . 0.94 0.03 77.0 184.2 . . . . . . . . . . 46 ASP N . 0.95 0.02 126.1 231.3 . . . . . . . . . . 49 SER N . 0.82 0.02 82.1 35.3 . . . . . . . . . . 50 ALA N . 1.00 0.00 0.0 0.0 . . . . . . . . . . 51 LYS N . 0.88 0.07 2260.0 1223.4 . . . . . . . . . . 52 ARG N . 0.89 0.07 1473.2 646.1 . . . . . . . . . . 53 ASP N . 0.76 0.15 3818.4 2147.5 . . . . . . . . . . 54 GLY N . 0.94 0.01 27.9 45.8 . . . . . . . . . . 55 SER N . 0.90 0.03 534.1 382.4 . . . . . . . . . . 56 LEU N . 0.80 0.05 2233.5 551.2 . . . . . . . . . . 57 GLY N . 0.81 0.05 1792.1 399.5 . . . . . . . . . . 58 TYR N . 0.92 0.02 167.3 136.7 . . . . . . . . . . 59 PHE N . 0.92 0.02 91.0 87.6 . . . . . . . . . . 60 GLY N . 0.83 0.02 69.4 27.3 . . . . . . . . . . 61 ARG N . 0.83 0.03 2054.0 371.8 . . . . . . . . . . 62 GLY N . 0.76 0.05 1454.4 242.9 . . . . . . . . . . 63 LYS N . 0.93 0.03 140.6 220.0 . . . . . . . . . . 66 LYS N . 0.98 0.04 753.1 1357.7 . . . . . . . . . . 68 PHE N . 0.92 0.02 2.3 9.1 . . . . . . . . . . 69 GLU N . 0.93 0.02 29.2 45.3 . . . . . . . . . . 70 ASP N . 0.94 0.02 665.9 402.9 . . . . . . . . . . 71 ALA N . 0.93 0.02 50.4 95.7 . . . . . . . . . . 72 ALA N . 0.91 0.01 17.6 24.2 . . . . . . . . . . 74 ARG N . 0.92 0.02 159.7 137.1 . . . . . . . . . . 75 LEU N . 0.85 0.01 50.3 24.8 . . . . . . . . . . 76 GLN N . 0.80 0.02 10.5 15.0 . . . . . . . . . . 81 SER N . 0.90 0.02 3.3 8.0 . . . . . . . . . . 82 GLU N . 0.88 0.02 56.7 28.6 . . . . . . . . . . 84 VAL N . 0.85 0.02 11.9 17.4 . . . . . . . . . . 85 LYS N . 0.86 0.01 41.5 28.4 . . . . . . . . . . 86 SER N . 0.85 0.02 31.4 29.5 . . . . . . . . . . 87 GLU N . 0.72 0.10 3360.1 1150.8 . . . . . . . . . . 88 PHE N . 0.88 0.03 1077.3 250.4 . . . . . . . . . . 89 GLY N . 0.93 0.01 15.0 62.7 . . . . . . . . . . 90 TYR N . 0.93 0.02 675.4 347.8 . . . . . . . . . . 91 HIS N . 0.85 0.02 26.5 25.9 . . . . . . . . . . 92 VAL N . 0.88 0.01 8.8 14.5 . . . . . . . . . . 93 ILE N . 0.95 0.02 25.1 70.5 . . . . . . . . . . 94 LYS N . 0.92 0.02 110.1 76.1 . . . . . . . . . . 95 ARG N . 0.89 0.02 39.8 37.2 . . . . . . . . . . 96 LEU N . 0.94 0.05 1906.4 1380.7 . . . . . . . . . . 97 GLY N . 0.88 0.02 49.3 31.2 . . . . . . . . . . stop_ _Tau_s_value_units . save_