data_17865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Venturia inaequalis cellophane-induced 1 protein (ViCin1) domains 1 and 2 ; _BMRB_accession_number 17865 _BMRB_flat_file_name bmr17865.str _Entry_type original _Submission_date 2011-08-16 _Accession_date 2011-08-16 _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 Mesarich Carl H. . 2 Schmitz Michael . . 3 Tremouilhac Pierre . . 4 Greenwood David R. . 5 McGillivray Duncan J. . 6 Templeton Matthew D. . 7 Dingley Andrew J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 703 "13C chemical shifts" 499 "15N chemical shifts" 114 "T1 relaxation values" 94 "T2 relaxation values" 94 "spectral density values" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-20 update BMRB 'update entry citation' 2012-07-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, dynamics and domain organization of the repeat protein Cin1 from the apple scab fungus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22771296 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mesarich Carl H. . 2 Schmitz Michael . . 3 Tremouilhac Pierre . . 4 McGillivray Duncan J. . 5 Templeton Matthew D. . 6 Dingley Andrew J. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1824 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1118 _Page_last 1128 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ViCin1-D1D2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ViCin1-D1D2 $ViCin1-D1D2 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_ViCin1-D1D2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ViCin1-D1D2 _Molecular_mass 13649.491 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; ADVFDPPTQYGYDGKPLDAS FCRTAGSREKDCRKDVQACD KKYDDQGRETACAKGIREKY KPAVVYGYDGKPLDLGFCTL AGIREVDCRKDAQTCDKKYE SDKCLNAIKEKYKPVVDPNP PA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 ALA 2 27 ASP 3 28 VAL 4 29 PHE 5 30 ASP 6 31 PRO 7 32 PRO 8 33 THR 9 34 GLN 10 35 TYR 11 36 GLY 12 37 TYR 13 38 ASP 14 39 GLY 15 40 LYS 16 41 PRO 17 42 LEU 18 43 ASP 19 44 ALA 20 45 SER 21 46 PHE 22 47 CYS 23 48 ARG 24 49 THR 25 50 ALA 26 51 GLY 27 52 SER 28 53 ARG 29 54 GLU 30 55 LYS 31 56 ASP 32 57 CYS 33 58 ARG 34 59 LYS 35 60 ASP 36 61 VAL 37 62 GLN 38 63 ALA 39 64 CYS 40 65 ASP 41 66 LYS 42 67 LYS 43 68 TYR 44 69 ASP 45 70 ASP 46 71 GLN 47 72 GLY 48 73 ARG 49 74 GLU 50 75 THR 51 76 ALA 52 77 CYS 53 78 ALA 54 79 LYS 55 80 GLY 56 81 ILE 57 82 ARG 58 83 GLU 59 84 LYS 60 85 TYR 61 86 LYS 62 87 PRO 63 88 ALA 64 89 VAL 65 90 VAL 66 91 TYR 67 92 GLY 68 93 TYR 69 94 ASP 70 95 GLY 71 96 LYS 72 97 PRO 73 98 LEU 74 99 ASP 75 100 LEU 76 101 GLY 77 102 PHE 78 103 CYS 79 104 THR 80 105 LEU 81 106 ALA 82 107 GLY 83 108 ILE 84 109 ARG 85 110 GLU 86 111 VAL 87 112 ASP 88 113 CYS 89 114 ARG 90 115 LYS 91 116 ASP 92 117 ALA 93 118 GLN 94 119 THR 95 120 CYS 96 121 ASP 97 122 LYS 98 123 LYS 99 124 TYR 100 125 GLU 101 126 SER 102 127 ASP 103 128 LYS 104 129 CYS 105 130 LEU 106 131 ASN 107 132 ALA 108 133 ILE 109 134 LYS 110 135 GLU 111 136 LYS 112 137 TYR 113 138 LYS 114 139 PRO 115 140 VAL 116 141 VAL 117 142 ASP 118 143 PRO 119 144 ASN 120 145 PRO 121 146 PRO 122 147 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-12-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LHT "Solution Structure Of Venturia Inaequalis Cellophane-Induced 1 Protein (Vicin1) Domains 1 And 2" 100.00 122 100.00 100.00 3.29e-80 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 _Details $ViCin1-D1D2 'Venturia inaequalis' 5025 Eukaryota Fungi Venturia inaequalis MNH135 ViCin1 'ViCin1-D1D2 identical to protein sequence from isolate MNH120' 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 _Details $ViCin1-D1D2 'recombinant technology' . Pichia pastoris KM71H pPICZaBCin1-2D 'Jones, W. T., Harvey, D., Sun, X., Greenwood, D. R., Al-Sammarai, T. H., Mesarich, C. H., Lowry, J. and Templeton, M. D. (2009). Heterologous expression, isotopic-labeling and immuno-characterisation of Cin1, a novel protein secreted by the phytopathogenic fungus Venturia inaequalis. Protein Expression and Purification, 65(2): 140-147.' 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 $ViCin1-D1D2 0.6-0.8 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ViCin1-D1D2 1.0 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 25 mM 'natural abundance' 'polyacrylamide gel' 5-6 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1pl3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.07 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_UNIO10 _Saveframe_category software _Name UNIO _Version 2.0 loop_ _Vendor _Address _Electronic_address Herrmann . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Using Cyana 2.1 as back end' save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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_HCAN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCAN' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHG_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHG' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_R2_relaxation_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R2 relaxation' _Sample_label $sample_1 save_ save_2D_1H-15N_R1_relaxation_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N R1 relaxation' _Sample_label $sample_1 save_ save_2D_1H-15N_heteronuclear_NOE_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N heteronuclear NOE' _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' 0.050 . M pH 6.2 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 6.2 . pH pressure 1 . atm temperature 298.15 . 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 TSP C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP 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 '3D HNCA' '3D HN(CO)CA' '3D CBCANH' '3D CBCA(CO)NH' '3D HNCO' '3D HCAN' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '2D HBCBCGCDHG' '2D HBCBCGCDCEHE' 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 ViCin1-D1D2 _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 26 1 ALA HA H 4.067 0.003 1 2 26 1 ALA HB H 1.486 0.001 1 3 26 1 ALA C C 173.546 0.100 1 4 26 1 ALA CA C 51.879 0.187 1 5 26 1 ALA CB C 19.454 0.078 1 6 27 2 ASP H H 8.639 0.002 1 7 27 2 ASP HA H 4.638 0.003 1 8 27 2 ASP HB2 H 2.482 0.004 2 9 27 2 ASP HB3 H 2.569 0.001 2 10 27 2 ASP C C 175.878 0.100 1 11 27 2 ASP CA C 54.382 0.088 1 12 27 2 ASP CB C 41.729 0.072 1 13 27 2 ASP N N 121.041 0.100 1 14 28 3 VAL H H 8.113 0.002 1 15 28 3 VAL HA H 4.033 0.004 1 16 28 3 VAL HB H 1.960 0.003 1 17 28 3 VAL HG1 H 0.805 0.006 1 18 28 3 VAL HG2 H 0.805 0.006 1 19 28 3 VAL C C 175.521 0.100 1 20 28 3 VAL CA C 62.216 0.072 1 21 28 3 VAL CB C 33.003 0.050 1 22 28 3 VAL CG1 C 20.813 0.127 1 23 28 3 VAL CG2 C 20.813 0.127 1 24 28 3 VAL N N 119.901 0.100 1 25 29 4 PHE H H 8.255 0.002 1 26 29 4 PHE HA H 4.656 0.009 1 27 29 4 PHE HB2 H 2.957 0.005 2 28 29 4 PHE HB3 H 3.101 0.007 2 29 29 4 PHE HD1 H 7.305 0.002 3 30 29 4 PHE HD2 H 7.305 0.002 3 31 29 4 PHE HE1 H 7.219 0.002 3 32 29 4 PHE HE2 H 7.219 0.002 3 33 29 4 PHE C C 174.874 0.100 1 34 29 4 PHE CA C 57.159 0.143 1 35 29 4 PHE CB C 39.795 0.049 1 36 29 4 PHE N N 123.707 0.100 1 37 30 5 ASP H H 8.226 0.002 1 38 30 5 ASP HA H 4.838 0.003 1 39 30 5 ASP HB2 H 2.392 0.006 2 40 30 5 ASP HB3 H 2.614 0.004 2 41 30 5 ASP CA C 52.385 0.041 1 42 30 5 ASP CB C 40.801 0.020 1 43 30 5 ASP N N 124.203 0.100 1 44 31 6 PRO HA H 4.537 0.002 1 45 31 6 PRO HB2 H 1.879 0.001 2 46 31 6 PRO HB3 H 2.265 0.003 2 47 31 6 PRO HG2 H 1.952 0.006 2 48 31 6 PRO HG3 H 1.995 0.001 2 49 31 6 PRO HD2 H 3.611 0.005 2 50 31 6 PRO HD3 H 3.646 0.002 2 51 31 6 PRO CA C 61.664 0.023 1 52 31 6 PRO CB C 30.826 0.003 1 53 31 6 PRO CG C 27.505 0.053 1 54 31 6 PRO CD C 50.363 0.070 1 55 32 7 PRO HA H 4.426 0.001 1 56 32 7 PRO HB2 H 1.870 0.003 2 57 32 7 PRO HB3 H 2.247 0.001 2 58 32 7 PRO HG2 H 1.988 0.001 1 59 32 7 PRO HG3 H 1.988 0.001 1 60 32 7 PRO HD2 H 3.764 0.005 2 61 32 7 PRO HD3 H 3.620 0.001 2 62 32 7 PRO C C 177.226 0.100 1 63 32 7 PRO CA C 63.169 0.116 1 64 32 7 PRO CB C 31.948 0.066 1 65 32 7 PRO CG C 27.440 0.053 1 66 32 7 PRO CD C 50.429 0.001 1 67 33 8 THR H H 8.096 0.002 1 68 33 8 THR HA H 4.195 0.004 1 69 33 8 THR HB H 4.067 0.004 1 70 33 8 THR HG2 H 1.075 0.007 1 71 33 8 THR C C 174.468 0.100 1 72 33 8 THR CA C 62.110 0.122 1 73 33 8 THR CB C 69.975 0.087 1 74 33 8 THR CG2 C 21.641 0.034 1 75 33 8 THR N N 114.158 0.100 1 76 34 9 GLN H H 8.278 0.002 1 77 34 9 GLN HA H 4.263 0.004 1 78 34 9 GLN HB2 H 1.828 0.002 2 79 34 9 GLN HB3 H 1.922 0.003 2 80 34 9 GLN HG2 H 2.146 0.002 1 81 34 9 GLN HG3 H 2.146 0.002 1 82 34 9 GLN HE21 H 7.399 0.002 2 83 34 9 GLN HE22 H 6.790 0.002 2 84 34 9 GLN C C 175.445 0.100 1 85 34 9 GLN CA C 55.763 0.122 1 86 34 9 GLN CB C 29.691 0.102 1 87 34 9 GLN CG C 33.665 0.035 1 88 34 9 GLN N N 122.411 0.100 1 89 34 9 GLN NE2 N 112.064 0.014 1 90 35 10 TYR H H 8.227 0.002 1 91 35 10 TYR HA H 4.520 0.017 1 92 35 10 TYR HB2 H 3.014 0.002 2 93 35 10 TYR HB3 H 2.820 0.001 2 94 35 10 TYR HD1 H 7.056 0.003 3 95 35 10 TYR HD2 H 7.056 0.003 3 96 35 10 TYR HE1 H 6.777 0.002 3 97 35 10 TYR HE2 H 6.777 0.002 3 98 35 10 TYR C C 176.314 0.100 1 99 35 10 TYR CA C 57.972 0.122 1 100 35 10 TYR CB C 38.936 0.025 1 101 35 10 TYR CD1 C 133.399 0.053 1 102 35 10 TYR CD2 C 133.399 0.053 1 103 35 10 TYR CE1 C 118.753 0.097 1 104 35 10 TYR CE2 C 118.753 0.097 1 105 35 10 TYR N N 121.048 0.100 1 106 36 11 GLY H H 8.247 0.002 1 107 36 11 GLY HA2 H 3.859 0.003 1 108 36 11 GLY HA3 H 3.859 0.003 1 109 36 11 GLY C C 174.128 0.100 1 110 36 11 GLY CA C 45.212 0.070 1 111 36 11 GLY N N 109.711 0.100 1 112 37 12 TYR H H 8.101 0.002 1 113 37 12 TYR HA H 4.482 0.002 1 114 37 12 TYR HB2 H 3.024 0.002 2 115 37 12 TYR HB3 H 2.974 0.002 2 116 37 12 TYR HD1 H 7.097 0.021 3 117 37 12 TYR HD2 H 7.097 0.021 3 118 37 12 TYR HE1 H 6.817 0.022 3 119 37 12 TYR HE2 H 6.817 0.022 3 120 37 12 TYR C C 175.864 0.100 1 121 37 12 TYR CA C 58.541 0.078 1 122 37 12 TYR CB C 38.715 0.043 1 123 37 12 TYR CD1 C 133.229 0.155 1 124 37 12 TYR CD2 C 133.229 0.155 1 125 37 12 TYR CE1 C 118.287 0.092 1 126 37 12 TYR CE2 C 118.287 0.092 1 127 37 12 TYR N N 120.302 0.100 1 128 38 13 ASP H H 8.266 0.002 1 129 38 13 ASP HA H 4.486 0.007 1 130 38 13 ASP HB2 H 2.603 0.001 2 131 38 13 ASP HB3 H 2.647 0.001 2 132 38 13 ASP C C 176.538 0.100 1 133 38 13 ASP CA C 54.223 0.105 1 134 38 13 ASP CB C 40.988 0.038 1 135 38 13 ASP N N 121.883 0.100 1 136 39 14 GLY H H 7.647 0.002 1 137 39 14 GLY HA2 H 3.806 0.001 2 138 39 14 GLY HA3 H 3.861 0.008 2 139 39 14 GLY C C 173.822 0.100 1 140 39 14 GLY CA C 45.404 0.050 1 141 39 14 GLY N N 107.705 0.100 1 142 40 15 LYS H H 7.908 0.002 1 143 40 15 LYS HA H 4.575 0.006 1 144 40 15 LYS HB2 H 1.791 0.001 2 145 40 15 LYS HB3 H 1.718 0.003 2 146 40 15 LYS HG2 H 1.391 0.008 1 147 40 15 LYS HG3 H 1.391 0.008 1 148 40 15 LYS HD2 H 1.629 0.002 1 149 40 15 LYS HD3 H 1.629 0.002 1 150 40 15 LYS HE2 H 2.944 0.008 1 151 40 15 LYS HE3 H 2.944 0.008 1 152 40 15 LYS CA C 54.100 0.077 1 153 40 15 LYS CB C 32.510 0.042 1 154 40 15 LYS CG C 24.645 0.034 1 155 40 15 LYS CD C 29.327 0.053 1 156 40 15 LYS CE C 42.157 0.097 1 157 40 15 LYS N N 121.621 0.100 1 158 41 16 PRO HA H 4.352 0.014 1 159 41 16 PRO HB2 H 1.813 0.003 2 160 41 16 PRO HB3 H 2.182 0.002 2 161 41 16 PRO HG2 H 1.889 0.008 2 162 41 16 PRO HG3 H 1.987 0.005 2 163 41 16 PRO HD2 H 3.574 0.006 2 164 41 16 PRO HD3 H 3.755 0.007 2 165 41 16 PRO C C 176.806 0.100 1 166 41 16 PRO CA C 62.758 0.086 1 167 41 16 PRO CB C 32.314 0.049 1 168 41 16 PRO CG C 27.049 0.008 1 169 41 16 PRO CD C 50.830 0.053 1 170 42 17 LEU H H 8.499 0.002 1 171 42 17 LEU HA H 4.049 0.004 1 172 42 17 LEU HB2 H 1.377 0.001 1 173 42 17 LEU HB3 H 1.377 0.001 1 174 42 17 LEU HG H 1.301 0.015 1 175 42 17 LEU HD1 H 0.505 0.005 1 176 42 17 LEU HD2 H 0.451 0.003 1 177 42 17 LEU C C 174.973 0.100 1 178 42 17 LEU CA C 55.436 0.172 1 179 42 17 LEU CB C 42.093 0.113 1 180 42 17 LEU CG C 27.053 0.022 1 181 42 17 LEU CD1 C 24.704 0.053 1 182 42 17 LEU CD2 C 24.704 0.053 1 183 42 17 LEU N N 123.488 0.100 1 184 43 18 ASP H H 7.789 0.002 1 185 43 18 ASP HA H 4.498 0.006 1 186 43 18 ASP HB2 H 3.030 0.013 2 187 43 18 ASP HB3 H 2.744 0.007 2 188 43 18 ASP C C 175.947 0.100 1 189 43 18 ASP CA C 52.858 0.067 1 190 43 18 ASP CB C 42.221 0.027 1 191 43 18 ASP N N 123.354 0.100 1 192 44 19 ALA H H 8.561 0.002 1 193 44 19 ALA HA H 3.986 0.003 1 194 44 19 ALA HB H 1.395 0.009 1 195 44 19 ALA C C 179.476 0.100 1 196 44 19 ALA CA C 55.163 0.131 1 197 44 19 ALA CB C 18.387 0.081 1 198 44 19 ALA N N 120.147 0.100 1 199 45 20 SER H H 8.466 0.002 1 200 45 20 SER HA H 4.151 0.003 1 201 45 20 SER HB2 H 3.973 0.009 1 202 45 20 SER HB3 H 3.973 0.009 1 203 45 20 SER C C 177.191 0.100 1 204 45 20 SER CA C 61.629 0.074 1 205 45 20 SER CB C 62.804 0.070 1 206 45 20 SER N N 115.037 0.100 1 207 46 21 PHE H H 8.034 0.002 1 208 46 21 PHE HA H 4.231 0.003 1 209 46 21 PHE HB2 H 3.558 0.002 2 210 46 21 PHE HB3 H 3.049 0.001 2 211 46 21 PHE C C 176.850 0.100 1 212 46 21 PHE CA C 60.806 0.141 1 213 46 21 PHE CB C 39.881 0.053 1 214 46 21 PHE N N 125.030 0.100 1 215 47 22 CYS H H 7.691 0.002 1 216 47 22 CYS HA H 4.251 0.026 1 217 47 22 CYS HB2 H 3.162 0.025 2 218 47 22 CYS HB3 H 2.881 0.005 2 219 47 22 CYS C C 176.449 0.100 1 220 47 22 CYS CA C 53.600 0.167 1 221 47 22 CYS CB C 36.391 0.011 1 222 47 22 CYS N N 113.943 0.100 1 223 48 23 ARG H H 7.628 0.002 1 224 48 23 ARG HA H 4.080 0.004 1 225 48 23 ARG HB2 H 1.902 0.007 1 226 48 23 ARG HB3 H 1.902 0.007 1 227 48 23 ARG HG2 H 1.707 0.006 1 228 48 23 ARG HG3 H 1.707 0.006 1 229 48 23 ARG HD2 H 3.226 0.008 1 230 48 23 ARG HD3 H 3.226 0.008 1 231 48 23 ARG C C 177.904 0.060 1 232 48 23 ARG CA C 58.907 0.134 1 233 48 23 ARG CB C 30.171 0.092 1 234 48 23 ARG CG C 27.477 0.063 1 235 48 23 ARG CD C 43.517 0.022 1 236 48 23 ARG N N 119.958 0.100 1 237 49 24 THR H H 7.307 0.002 1 238 49 24 THR HA H 4.385 0.010 1 239 49 24 THR HB H 4.457 0.002 1 240 49 24 THR HG2 H 1.112 0.003 1 241 49 24 THR C C 174.758 0.100 1 242 49 24 THR CA C 61.573 0.136 1 243 49 24 THR CB C 68.794 0.040 1 244 49 24 THR CG2 C 21.357 0.106 1 245 49 24 THR N N 106.445 0.517 1 246 50 25 ALA H H 7.401 0.002 1 247 50 25 ALA HA H 4.404 0.015 1 248 50 25 ALA HB H 1.202 0.003 1 249 50 25 ALA C C 178.554 0.100 1 250 50 25 ALA CA C 52.381 0.112 1 251 50 25 ALA CB C 18.395 0.066 1 252 50 25 ALA N N 122.242 0.100 1 253 51 26 GLY H H 8.285 0.002 1 254 51 26 GLY HA2 H 3.995 0.013 2 255 51 26 GLY HA3 H 3.780 0.018 2 256 51 26 GLY CA C 47.022 0.086 1 257 51 26 GLY N N 110.604 0.100 1 258 52 27 SER HA H 4.382 0.001 1 259 52 27 SER HB2 H 4.106 0.004 2 260 52 27 SER HB3 H 4.001 0.001 2 261 52 27 SER C C 175.774 0.035 1 262 52 27 SER CA C 60.803 0.174 1 263 52 27 SER CB C 62.827 0.090 1 264 53 28 ARG H H 7.894 0.043 1 265 53 28 ARG HA H 4.880 0.009 1 266 53 28 ARG HB2 H 2.547 0.003 2 267 53 28 ARG HB3 H 1.966 0.004 2 268 53 28 ARG HG2 H 1.784 0.006 2 269 53 28 ARG HG3 H 1.870 0.009 2 270 53 28 ARG HD2 H 3.365 0.012 1 271 53 28 ARG HD3 H 3.365 0.012 1 272 53 28 ARG C C 175.796 0.100 1 273 53 28 ARG CA C 55.738 0.091 1 274 53 28 ARG CB C 30.237 0.064 1 275 53 28 ARG CG C 27.178 0.053 1 276 53 28 ARG CD C 44.142 0.075 1 277 53 28 ARG N N 119.682 0.111 1 278 54 29 GLU H H 7.730 0.002 1 279 54 29 GLU HA H 3.595 0.004 1 280 54 29 GLU HB2 H 1.948 0.003 2 281 54 29 GLU HB3 H 2.188 0.008 2 282 54 29 GLU HG2 H 2.087 0.014 2 283 54 29 GLU HG3 H 1.954 0.007 2 284 54 29 GLU C C 177.523 0.100 1 285 54 29 GLU CA C 61.223 0.125 1 286 54 29 GLU CB C 28.937 0.075 1 287 54 29 GLU CG C 35.856 0.029 1 288 54 29 GLU N N 122.318 0.100 1 289 55 30 LYS H H 8.659 0.002 1 290 55 30 LYS HA H 3.828 0.006 1 291 55 30 LYS HB2 H 1.857 0.003 2 292 55 30 LYS HB3 H 1.800 0.001 2 293 55 30 LYS HG2 H 1.486 0.002 2 294 55 30 LYS HG3 H 1.340 0.015 2 295 55 30 LYS HD2 H 1.654 0.003 1 296 55 30 LYS HD3 H 1.654 0.003 1 297 55 30 LYS HE2 H 2.968 0.001 1 298 55 30 LYS HE3 H 2.968 0.001 1 299 55 30 LYS C C 179.205 0.100 1 300 55 30 LYS CA C 60.427 0.103 1 301 55 30 LYS CB C 31.601 0.038 1 302 55 30 LYS CG C 25.029 0.053 1 303 55 30 LYS CD C 29.446 0.059 1 304 55 30 LYS CE C 42.156 0.097 1 305 55 30 LYS N N 118.377 0.100 1 306 56 31 ASP H H 7.646 0.002 1 307 56 31 ASP HA H 4.311 0.009 1 308 56 31 ASP HB2 H 2.949 0.005 2 309 56 31 ASP HB3 H 2.748 0.006 2 310 56 31 ASP C C 177.393 0.100 1 311 56 31 ASP CA C 57.316 0.106 1 312 56 31 ASP CB C 40.423 0.060 1 313 56 31 ASP N N 121.614 0.100 1 314 57 32 CYS H H 8.042 0.002 1 315 57 32 CYS HA H 3.601 0.002 1 316 57 32 CYS HB2 H 1.181 0.001 2 317 57 32 CYS HB3 H 2.909 0.001 2 318 57 32 CYS C C 175.772 0.100 1 319 57 32 CYS CA C 60.197 0.122 1 320 57 32 CYS CB C 33.966 0.014 1 321 57 32 CYS N N 120.345 0.100 1 322 58 33 ARG H H 8.531 0.002 1 323 58 33 ARG HA H 3.676 0.003 1 324 58 33 ARG HB2 H 1.784 0.013 1 325 58 33 ARG HB3 H 1.784 0.013 1 326 58 33 ARG HG2 H 1.411 0.004 1 327 58 33 ARG HG3 H 1.411 0.004 1 328 58 33 ARG HD2 H 3.062 0.007 2 329 58 33 ARG HD3 H 3.140 0.006 2 330 58 33 ARG C C 179.633 0.100 1 331 58 33 ARG CA C 60.386 0.101 1 332 58 33 ARG CB C 29.841 0.020 1 333 58 33 ARG CG C 29.848 0.053 1 334 58 33 ARG CD C 43.459 0.070 1 335 58 33 ARG N N 120.293 0.100 1 336 59 34 LYS H H 7.633 0.002 1 337 59 34 LYS HA H 4.036 0.003 1 338 59 34 LYS HB2 H 1.948 0.012 1 339 59 34 LYS HB3 H 1.948 0.012 1 340 59 34 LYS HG2 H 1.573 0.007 2 341 59 34 LYS HG3 H 1.410 0.012 2 342 59 34 LYS HD2 H 1.692 0.008 1 343 59 34 LYS HD3 H 1.692 0.008 1 344 59 34 LYS HE2 H 2.955 0.005 1 345 59 34 LYS HE3 H 2.955 0.005 1 346 59 34 LYS C C 179.220 0.100 1 347 59 34 LYS CA C 59.530 0.132 1 348 59 34 LYS CB C 32.110 0.071 1 349 59 34 LYS CG C 24.922 0.031 1 350 59 34 LYS CD C 29.434 0.023 1 351 59 34 LYS CE C 42.105 0.013 1 352 59 34 LYS N N 121.166 0.100 1 353 60 35 ASP H H 8.221 0.002 1 354 60 35 ASP HA H 4.431 0.012 1 355 60 35 ASP HB2 H 2.612 0.008 2 356 60 35 ASP HB3 H 2.978 0.007 2 357 60 35 ASP C C 179.709 0.100 1 358 60 35 ASP CA C 57.703 0.112 1 359 60 35 ASP CB C 40.672 0.158 1 360 60 35 ASP N N 122.166 0.100 1 361 61 36 VAL H H 8.916 0.002 1 362 61 36 VAL HA H 3.401 0.003 1 363 61 36 VAL HB H 2.074 0.018 1 364 61 36 VAL HG1 H 0.724 0.019 1 365 61 36 VAL HG2 H 1.019 0.002 1 366 61 36 VAL C C 178.339 0.100 1 367 61 36 VAL CA C 67.133 0.151 1 368 61 36 VAL CB C 31.657 0.061 1 369 61 36 VAL CG1 C 21.593 0.066 2 370 61 36 VAL CG2 C 24.716 0.063 2 371 61 36 VAL N N 121.312 0.100 1 372 62 37 GLN H H 7.697 0.002 1 373 62 37 GLN HA H 3.942 0.005 1 374 62 37 GLN HB2 H 2.142 0.011 1 375 62 37 GLN HB3 H 2.142 0.011 1 376 62 37 GLN HG2 H 2.398 0.001 2 377 62 37 GLN HG3 H 2.450 0.003 2 378 62 37 GLN HE21 H 6.806 0.002 2 379 62 37 GLN HE22 H 7.441 0.002 2 380 62 37 GLN C C 177.293 0.100 1 381 62 37 GLN CA C 58.280 0.081 1 382 62 37 GLN CB C 28.371 0.045 1 383 62 37 GLN CG C 33.832 0.053 1 384 62 37 GLN N N 119.166 0.100 1 385 62 37 GLN NE2 N 111.707 0.002 1 386 63 38 ALA H H 7.508 0.002 1 387 63 38 ALA HA H 4.242 0.004 1 388 63 38 ALA HB H 1.493 0.005 1 389 63 38 ALA C C 177.221 0.100 1 390 63 38 ALA CA C 53.137 0.126 1 391 63 38 ALA CB C 18.897 0.110 1 392 63 38 ALA N N 118.964 0.100 1 393 64 39 CYS H H 7.354 0.002 1 394 64 39 CYS HA H 4.953 0.007 1 395 64 39 CYS HB2 H 2.994 0.010 2 396 64 39 CYS HB3 H 2.683 0.013 2 397 64 39 CYS C C 172.052 0.100 1 398 64 39 CYS CA C 51.880 0.051 1 399 64 39 CYS CB C 34.328 0.154 1 400 64 39 CYS N N 119.081 0.100 1 401 65 40 ASP H H 8.142 0.002 1 402 65 40 ASP HA H 4.325 0.008 1 403 65 40 ASP HB2 H 2.708 0.001 2 404 65 40 ASP HB3 H 2.676 0.001 2 405 65 40 ASP C C 176.496 0.100 1 406 65 40 ASP CA C 56.724 0.089 1 407 65 40 ASP CB C 41.313 0.037 1 408 65 40 ASP N N 124.167 0.100 1 409 66 41 LYS H H 7.858 0.002 1 410 66 41 LYS HA H 4.524 0.003 1 411 66 41 LYS HB2 H 1.784 0.001 2 412 66 41 LYS HB3 H 1.702 0.002 2 413 66 41 LYS HG2 H 1.433 0.010 2 414 66 41 LYS HG3 H 1.316 0.005 2 415 66 41 LYS HD2 H 1.702 0.006 1 416 66 41 LYS HD3 H 1.702 0.006 1 417 66 41 LYS HE2 H 3.013 0.002 1 418 66 41 LYS HE3 H 3.013 0.002 1 419 66 41 LYS C C 175.586 0.100 1 420 66 41 LYS CA C 55.275 0.119 1 421 66 41 LYS CB C 32.598 0.093 1 422 66 41 LYS CG C 24.783 0.032 1 423 66 41 LYS CD C 29.317 0.053 1 424 66 41 LYS CE C 42.242 0.032 1 425 66 41 LYS N N 118.844 0.100 1 426 67 42 LYS H H 8.790 0.002 1 427 67 42 LYS HA H 3.915 0.002 1 428 67 42 LYS HB2 H 1.574 0.002 1 429 67 42 LYS HB3 H 1.574 0.002 1 430 67 42 LYS HG2 H 1.213 0.005 2 431 67 42 LYS HG3 H 1.432 0.008 2 432 67 42 LYS HD2 H 1.614 0.001 2 433 67 42 LYS HD3 H 1.590 0.001 2 434 67 42 LYS HE2 H 2.750 0.003 2 435 67 42 LYS HE3 H 3.013 0.002 2 436 67 42 LYS C C 174.665 0.100 1 437 67 42 LYS CA C 57.827 0.120 1 438 67 42 LYS CB C 34.059 0.143 1 439 67 42 LYS CG C 26.544 0.030 1 440 67 42 LYS CD C 29.317 0.053 1 441 67 42 LYS CE C 43.209 0.097 1 442 67 42 LYS N N 126.081 0.100 1 443 68 43 TYR H H 7.294 0.002 1 444 68 43 TYR HA H 5.259 0.002 1 445 68 43 TYR HB2 H 2.627 0.002 2 446 68 43 TYR HB3 H 2.818 0.002 2 447 68 43 TYR HD1 H 6.919 0.004 3 448 68 43 TYR HD2 H 6.919 0.004 3 449 68 43 TYR HE1 H 6.729 0.002 3 450 68 43 TYR HE2 H 6.729 0.002 3 451 68 43 TYR C C 175.767 0.100 1 452 68 43 TYR CA C 55.880 0.116 1 453 68 43 TYR CB C 42.363 0.005 1 454 68 43 TYR CD1 C 133.617 0.122 1 455 68 43 TYR CD2 C 133.617 0.122 1 456 68 43 TYR N N 114.138 0.100 1 457 69 44 ASP H H 8.995 0.002 1 458 69 44 ASP HA H 4.640 0.009 1 459 69 44 ASP HB2 H 2.550 0.017 2 460 69 44 ASP HB3 H 3.352 0.013 2 461 69 44 ASP C C 177.812 0.100 1 462 69 44 ASP CA C 52.110 0.140 1 463 69 44 ASP CB C 41.440 0.027 1 464 69 44 ASP N N 121.807 0.100 1 465 70 45 ASP H H 8.369 0.002 1 466 70 45 ASP HA H 4.424 0.007 1 467 70 45 ASP HB2 H 2.736 0.006 1 468 70 45 ASP HB3 H 2.736 0.006 1 469 70 45 ASP C C 177.054 0.100 1 470 70 45 ASP CA C 56.381 0.053 1 471 70 45 ASP CB C 40.248 0.129 1 472 70 45 ASP N N 116.686 0.100 1 473 71 46 GLN H H 8.274 0.002 1 474 71 46 GLN HA H 4.456 0.013 1 475 71 46 GLN HB2 H 2.006 0.008 2 476 71 46 GLN HB3 H 2.311 0.003 2 477 71 46 GLN HG2 H 2.308 0.011 1 478 71 46 GLN HG3 H 2.308 0.011 1 479 71 46 GLN HE21 H 6.758 0.002 2 480 71 46 GLN HE22 H 7.539 0.002 2 481 71 46 GLN C C 176.273 0.100 1 482 71 46 GLN CA C 55.367 0.146 1 483 71 46 GLN CB C 29.330 0.027 1 484 71 46 GLN CG C 34.293 0.074 1 485 71 46 GLN N N 117.949 0.100 1 486 71 46 GLN NE2 N 112.670 0.001 1 487 72 47 GLY H H 8.174 0.002 1 488 72 47 GLY HA2 H 3.554 0.003 2 489 72 47 GLY HA3 H 4.089 0.005 2 490 72 47 GLY C C 174.145 0.100 1 491 72 47 GLY CA C 45.823 0.057 1 492 72 47 GLY N N 108.369 0.100 1 493 73 48 ARG H H 8.462 0.002 1 494 73 48 ARG HA H 4.485 0.010 1 495 73 48 ARG HB2 H 1.798 0.010 2 496 73 48 ARG HB3 H 2.057 0.006 2 497 73 48 ARG HG2 H 1.589 0.006 1 498 73 48 ARG HG3 H 1.589 0.006 1 499 73 48 ARG HD2 H 3.129 0.007 2 500 73 48 ARG HD3 H 3.217 0.004 2 501 73 48 ARG C C 176.855 0.100 1 502 73 48 ARG CA C 55.289 0.096 1 503 73 48 ARG CB C 30.558 0.051 1 504 73 48 ARG CG C 27.332 0.054 1 505 73 48 ARG CD C 43.341 0.019 1 506 73 48 ARG N N 121.554 0.100 1 507 74 49 GLU H H 8.703 0.002 1 508 74 49 GLU HA H 4.483 0.002 1 509 74 49 GLU HB2 H 1.944 0.003 2 510 74 49 GLU HB3 H 1.934 0.006 2 511 74 49 GLU HG2 H 2.203 0.009 2 512 74 49 GLU HG3 H 2.359 0.005 2 513 74 49 GLU C C 178.098 0.100 1 514 74 49 GLU CA C 57.184 0.163 1 515 74 49 GLU CB C 30.777 0.036 1 516 74 49 GLU CG C 38.002 0.037 1 517 74 49 GLU N N 122.784 0.100 1 518 75 50 THR H H 7.717 0.002 1 519 75 50 THR HA H 4.212 0.007 1 520 75 50 THR HB H 4.625 0.003 1 521 75 50 THR HG2 H 0.926 0.003 1 522 75 50 THR C C 175.170 0.100 1 523 75 50 THR CA C 60.589 0.132 1 524 75 50 THR CB C 70.952 0.137 1 525 75 50 THR CG2 C 22.163 0.151 1 526 75 50 THR N N 114.563 0.100 1 527 76 51 ALA H H 8.734 0.002 1 528 76 51 ALA HA H 4.038 0.014 1 529 76 51 ALA HB H 1.428 0.004 1 530 76 51 ALA C C 181.906 0.100 1 531 76 51 ALA CA C 55.654 0.158 1 532 76 51 ALA CB C 17.993 0.147 1 533 76 51 ALA N N 122.097 0.100 1 534 77 52 CYS H H 9.073 0.002 1 535 77 52 CYS HA H 4.480 0.005 1 536 77 52 CYS HB2 H 3.035 0.011 2 537 77 52 CYS HB3 H 3.262 0.014 2 538 77 52 CYS C C 176.299 0.100 1 539 77 52 CYS CA C 57.701 0.101 1 540 77 52 CYS CB C 35.631 0.117 1 541 77 52 CYS N N 115.347 0.100 1 542 78 53 ALA H H 7.174 0.002 1 543 78 53 ALA HA H 3.855 0.014 1 544 78 53 ALA HB H 1.397 0.005 1 545 78 53 ALA C C 178.736 0.100 1 546 78 53 ALA CA C 55.633 0.187 1 547 78 53 ALA CB C 19.191 0.129 1 548 78 53 ALA N N 128.517 0.100 1 549 79 54 LYS H H 8.313 0.002 1 550 79 54 LYS HA H 3.803 0.007 1 551 79 54 LYS HB2 H 1.751 0.009 1 552 79 54 LYS HB3 H 1.751 0.009 1 553 79 54 LYS HG2 H 1.337 0.003 2 554 79 54 LYS HG3 H 1.431 0.001 2 555 79 54 LYS HD2 H 1.599 0.003 1 556 79 54 LYS HD3 H 1.599 0.003 1 557 79 54 LYS HE2 H 2.920 0.003 2 558 79 54 LYS HE3 H 2.881 0.004 2 559 79 54 LYS C C 179.611 0.100 1 560 79 54 LYS CA C 59.725 0.078 1 561 79 54 LYS CB C 32.653 0.103 1 562 79 54 LYS CG C 25.315 0.030 1 563 79 54 LYS CD C 29.518 0.036 1 564 79 54 LYS CE C 41.917 0.097 1 565 79 54 LYS N N 118.706 0.100 1 566 80 55 GLY H H 8.175 0.002 1 567 80 55 GLY HA2 H 3.791 0.005 1 568 80 55 GLY HA3 H 3.791 0.005 1 569 80 55 GLY C C 176.504 0.100 1 570 80 55 GLY CA C 46.839 0.075 1 571 80 55 GLY N N 104.822 0.100 1 572 81 56 ILE H H 7.590 0.002 1 573 81 56 ILE HA H 3.795 0.002 1 574 81 56 ILE HB H 1.913 0.005 1 575 81 56 ILE HG12 H 1.095 0.004 2 576 81 56 ILE HG13 H 1.974 0.009 2 577 81 56 ILE HG2 H 0.963 0.004 1 578 81 56 ILE HD1 H 0.766 0.003 1 579 81 56 ILE C C 177.334 0.001 1 580 81 56 ILE CA C 65.281 0.088 1 581 81 56 ILE CB C 38.335 0.080 1 582 81 56 ILE CG1 C 30.746 0.062 1 583 81 56 ILE CG2 C 19.035 0.041 1 584 81 56 ILE CD1 C 14.445 0.035 1 585 81 56 ILE N N 123.697 0.100 1 586 82 57 ARG H H 7.569 0.048 1 587 82 57 ARG HA H 3.935 0.009 1 588 82 57 ARG HB2 H 1.782 0.020 1 589 82 57 ARG HB3 H 1.782 0.020 1 590 82 57 ARG HG2 H 1.281 0.005 2 591 82 57 ARG HG3 H 1.585 0.004 2 592 82 57 ARG HD2 H 3.022 0.003 1 593 82 57 ARG HD3 H 3.022 0.003 1 594 82 57 ARG C C 178.662 0.105 1 595 82 57 ARG CA C 59.702 0.149 1 596 82 57 ARG CB C 29.899 0.134 1 597 82 57 ARG CG C 27.908 0.034 1 598 82 57 ARG CD C 43.278 0.053 1 599 82 57 ARG N N 118.161 0.088 1 600 83 58 GLU H H 7.786 0.042 1 601 83 58 GLU HA H 4.031 0.006 1 602 83 58 GLU HB2 H 1.980 0.012 1 603 83 58 GLU HB3 H 1.980 0.012 1 604 83 58 GLU HG2 H 2.332 0.005 2 605 83 58 GLU HG3 H 2.236 0.014 2 606 83 58 GLU C C 178.224 0.025 1 607 83 58 GLU CA C 58.304 0.080 1 608 83 58 GLU CB C 30.031 0.097 1 609 83 58 GLU CG C 36.170 0.019 1 610 83 58 GLU N N 115.085 0.196 1 611 84 59 LYS H H 7.968 0.042 1 612 84 59 LYS HA H 3.830 0.005 1 613 84 59 LYS HB2 H 1.244 0.002 2 614 84 59 LYS HB3 H 1.220 0.018 2 615 84 59 LYS HG2 H 0.192 0.005 2 616 84 59 LYS HG3 H 0.984 0.016 2 617 84 59 LYS HD2 H 1.361 0.006 1 618 84 59 LYS HD3 H 1.361 0.006 1 619 84 59 LYS HE2 H 2.734 0.002 1 620 84 59 LYS HE3 H 2.734 0.002 1 621 84 59 LYS C C 177.933 0.100 1 622 84 59 LYS CA C 59.043 0.147 1 623 84 59 LYS CB C 33.650 0.021 1 624 84 59 LYS CG C 24.872 0.035 1 625 84 59 LYS CD C 29.838 0.053 1 626 84 59 LYS CE C 42.056 0.031 1 627 84 59 LYS N N 119.183 0.244 1 628 85 60 TYR H H 7.562 0.023 1 629 85 60 TYR HA H 4.703 0.020 1 630 85 60 TYR HB2 H 2.814 0.006 2 631 85 60 TYR HB3 H 3.208 0.002 2 632 85 60 TYR HD1 H 7.362 0.005 3 633 85 60 TYR HD2 H 7.362 0.005 3 634 85 60 TYR HE1 H 6.912 0.012 3 635 85 60 TYR HE2 H 6.912 0.012 3 636 85 60 TYR C C 174.729 0.100 1 637 85 60 TYR CA C 57.202 0.149 1 638 85 60 TYR CB C 37.902 0.110 1 639 85 60 TYR CD1 C 133.458 0.145 1 640 85 60 TYR CD2 C 133.458 0.145 1 641 85 60 TYR CE1 C 117.585 0.102 1 642 85 60 TYR CE2 C 117.585 0.102 1 643 85 60 TYR N N 113.663 0.211 1 644 86 61 LYS H H 7.222 0.002 1 645 86 61 LYS HA H 4.512 0.006 1 646 86 61 LYS HB2 H 1.949 0.008 1 647 86 61 LYS HB3 H 1.949 0.008 1 648 86 61 LYS HG2 H 1.423 0.002 2 649 86 61 LYS HG3 H 1.477 0.012 2 650 86 61 LYS HD2 H 1.691 0.012 1 651 86 61 LYS HD3 H 1.691 0.012 1 652 86 61 LYS HE2 H 2.969 0.003 1 653 86 61 LYS HE3 H 2.969 0.003 1 654 86 61 LYS CA C 54.942 0.123 1 655 86 61 LYS CB C 32.102 0.012 1 656 86 61 LYS CG C 24.088 0.053 1 657 86 61 LYS CD C 29.774 0.053 1 658 86 61 LYS CE C 42.050 0.097 1 659 86 61 LYS N N 121.862 0.100 1 660 87 62 PRO HA H 4.323 0.008 1 661 87 62 PRO HB2 H 1.746 0.001 1 662 87 62 PRO HB3 H 1.746 0.001 1 663 87 62 PRO HG2 H 1.923 0.009 2 664 87 62 PRO HG3 H 2.123 0.001 2 665 87 62 PRO HD2 H 4.009 0.001 2 666 87 62 PRO HD3 H 3.704 0.001 2 667 87 62 PRO C C 176.576 0.100 1 668 87 62 PRO CA C 63.020 0.134 1 669 87 62 PRO CB C 32.240 0.041 1 670 87 62 PRO CG C 27.778 0.052 1 671 87 62 PRO CD C 50.652 0.018 1 672 88 63 ALA H H 8.329 0.002 1 673 88 63 ALA HA H 4.254 0.014 1 674 88 63 ALA HB H 1.311 0.002 1 675 88 63 ALA C C 177.301 0.100 1 676 88 63 ALA CA C 52.281 0.095 1 677 88 63 ALA CB C 19.202 0.032 1 678 88 63 ALA N N 125.029 0.100 1 679 89 64 VAL H H 8.075 0.002 1 680 89 64 VAL HA H 3.944 0.007 1 681 89 64 VAL HB H 1.747 0.011 1 682 89 64 VAL HG1 H 0.472 0.005 1 683 89 64 VAL HG2 H 0.429 0.005 1 684 89 64 VAL C C 174.791 0.100 1 685 89 64 VAL CA C 61.981 0.250 1 686 89 64 VAL CB C 33.485 0.156 1 687 89 64 VAL CG1 C 21.004 0.053 2 688 89 64 VAL CG2 C 20.986 0.035 2 689 89 64 VAL N N 121.843 0.100 1 690 90 65 VAL H H 8.229 0.002 1 691 90 65 VAL HA H 4.138 0.004 1 692 90 65 VAL HB H 1.804 0.012 1 693 90 65 VAL HG1 H 0.912 0.001 1 694 90 65 VAL HG2 H 0.812 0.003 1 695 90 65 VAL C C 174.340 0.100 1 696 90 65 VAL CA C 61.162 0.126 1 697 90 65 VAL CB C 33.866 0.111 1 698 90 65 VAL CG1 C 21.847 0.043 2 699 90 65 VAL N N 125.399 0.100 1 700 91 66 TYR H H 9.145 0.002 1 701 91 66 TYR HA H 4.771 0.029 1 702 91 66 TYR HB2 H 2.820 0.004 1 703 91 66 TYR HB3 H 2.820 0.004 1 704 91 66 TYR HD1 H 7.014 0.009 3 705 91 66 TYR HD2 H 7.014 0.009 3 706 91 66 TYR HE1 H 6.737 0.007 3 707 91 66 TYR HE2 H 6.737 0.007 3 708 91 66 TYR C C 176.658 0.100 1 709 91 66 TYR CA C 58.084 0.171 1 710 91 66 TYR CB C 41.535 0.033 1 711 91 66 TYR CD1 C 133.219 0.138 1 712 91 66 TYR CD2 C 133.219 0.138 1 713 91 66 TYR CE1 C 118.127 0.080 1 714 91 66 TYR CE2 C 118.127 0.080 1 715 91 66 TYR N N 124.848 0.100 1 716 92 67 GLY H H 8.730 0.002 1 717 92 67 GLY HA2 H 4.517 0.008 2 718 92 67 GLY HA3 H 4.145 0.008 2 719 92 67 GLY C C 175.681 0.100 1 720 92 67 GLY CA C 43.975 0.107 1 721 92 67 GLY N N 106.185 0.100 1 722 93 68 TYR H H 8.711 0.002 1 723 93 68 TYR HA H 3.975 0.000 1 724 93 68 TYR HB2 H 3.402 0.004 2 725 93 68 TYR HB3 H 2.975 0.001 2 726 93 68 TYR HD1 H 7.178 0.020 3 727 93 68 TYR HD2 H 7.178 0.020 3 728 93 68 TYR HE1 H 6.935 0.020 3 729 93 68 TYR HE2 H 6.935 0.020 3 730 93 68 TYR C C 176.035 0.100 1 731 93 68 TYR CA C 61.046 0.133 1 732 93 68 TYR CB C 38.425 0.081 1 733 93 68 TYR CD1 C 133.487 0.086 1 734 93 68 TYR CD2 C 133.487 0.086 1 735 93 68 TYR CE1 C 118.353 0.259 1 736 93 68 TYR CE2 C 118.353 0.259 1 737 93 68 TYR N N 121.815 0.100 1 738 94 69 ASP H H 8.010 0.002 1 739 94 69 ASP HA H 4.288 0.003 1 740 94 69 ASP HB2 H 2.944 0.013 2 741 94 69 ASP HB3 H 2.498 0.002 2 742 94 69 ASP C C 177.063 0.100 1 743 94 69 ASP CA C 53.011 0.151 1 744 94 69 ASP CB C 40.167 0.090 1 745 94 69 ASP N N 115.507 0.100 1 746 95 70 GLY H H 7.986 0.002 1 747 95 70 GLY HA2 H 3.565 0.027 2 748 95 70 GLY HA3 H 4.127 0.003 2 749 95 70 GLY C C 173.936 0.100 1 750 95 70 GLY CA C 45.392 0.056 1 751 95 70 GLY N N 107.196 0.100 1 752 96 71 LYS H H 7.877 0.002 1 753 96 71 LYS HA H 4.784 0.001 1 754 96 71 LYS HB2 H 1.827 0.001 1 755 96 71 LYS HB3 H 1.827 0.001 1 756 96 71 LYS HG2 H 1.347 0.001 1 757 96 71 LYS HG3 H 1.347 0.001 1 758 96 71 LYS HD2 H 1.676 0.001 1 759 96 71 LYS HD3 H 1.676 0.001 1 760 96 71 LYS HE2 H 2.976 0.008 1 761 96 71 LYS HE3 H 2.976 0.008 1 762 96 71 LYS CA C 54.114 0.066 1 763 96 71 LYS CB C 31.762 0.014 1 764 96 71 LYS CG C 25.239 0.052 1 765 96 71 LYS CD C 29.310 0.070 1 766 96 71 LYS CE C 42.206 0.071 1 767 96 71 LYS N N 121.258 0.100 1 768 97 72 PRO C C 177.170 0.100 1 769 97 72 PRO CA C 63.137 0.144 1 770 97 72 PRO CB C 32.240 0.015 1 771 98 73 LEU H H 8.850 0.002 1 772 98 73 LEU HA H 4.360 0.014 1 773 98 73 LEU HB2 H 1.465 0.005 2 774 98 73 LEU HB3 H 1.253 0.003 2 775 98 73 LEU HG H 1.536 0.002 1 776 98 73 LEU HD1 H 0.845 0.005 1 777 98 73 LEU HD2 H 0.750 0.003 1 778 98 73 LEU C C 176.354 0.100 1 779 98 73 LEU CA C 53.927 0.087 1 780 98 73 LEU CB C 42.272 0.062 1 781 98 73 LEU CG C 26.626 0.053 1 782 98 73 LEU CD1 C 22.943 0.053 2 783 98 73 LEU CD2 C 25.601 0.041 2 784 98 73 LEU N N 123.503 0.100 1 785 99 74 ASP H H 8.517 0.002 1 786 99 74 ASP HA H 4.597 0.022 1 787 99 74 ASP HB2 H 2.607 0.019 2 788 99 74 ASP HB3 H 2.989 0.009 2 789 99 74 ASP C C 175.819 0.100 1 790 99 74 ASP CA C 53.856 0.125 1 791 99 74 ASP CB C 40.989 0.042 1 792 99 74 ASP N N 122.212 0.100 1 793 100 75 LEU H H 8.281 0.002 1 794 100 75 LEU HA H 4.366 0.023 1 795 100 75 LEU HB2 H 1.369 0.002 1 796 100 75 LEU HB3 H 1.369 0.002 1 797 100 75 LEU HG H 1.488 0.003 1 798 100 75 LEU HD1 H 0.736 0.003 1 799 100 75 LEU HD2 H 0.658 0.004 1 800 100 75 LEU C C 178.426 0.100 1 801 100 75 LEU CA C 53.631 0.149 1 802 100 75 LEU CB C 40.676 0.076 1 803 100 75 LEU CG C 27.597 0.098 1 804 100 75 LEU CD1 C 26.060 0.173 2 805 100 75 LEU CD2 C 24.930 0.188 2 806 100 75 LEU N N 125.874 0.100 1 807 101 76 GLY H H 8.914 0.002 1 808 101 76 GLY HA2 H 3.986 0.012 2 809 101 76 GLY HA3 H 3.712 0.042 2 810 101 76 GLY C C 176.936 0.100 1 811 101 76 GLY CA C 47.827 0.074 1 812 101 76 GLY N N 110.604 0.100 1 813 102 77 PHE H H 7.992 0.002 1 814 102 77 PHE HA H 4.381 0.005 1 815 102 77 PHE HB2 H 3.067 0.001 2 816 102 77 PHE HB3 H 3.219 0.006 2 817 102 77 PHE C C 177.878 0.100 1 818 102 77 PHE CA C 59.139 0.129 1 819 102 77 PHE CB C 36.935 0.043 1 820 102 77 PHE N N 117.639 0.100 1 821 103 78 CYS H H 7.362 0.002 1 822 103 78 CYS HA H 4.385 0.016 1 823 103 78 CYS HB2 H 2.886 0.014 2 824 103 78 CYS HB3 H 2.553 0.041 2 825 103 78 CYS C C 172.780 0.100 1 826 103 78 CYS CA C 53.696 0.138 1 827 103 78 CYS CB C 34.237 0.079 1 828 103 78 CYS N N 121.136 0.100 1 829 104 79 THR H H 7.864 0.002 1 830 104 79 THR HA H 3.984 0.016 1 831 104 79 THR HB H 4.231 0.011 1 832 104 79 THR HG2 H 1.262 0.005 1 833 104 79 THR C C 176.624 0.100 1 834 104 79 THR CA C 65.180 0.135 1 835 104 79 THR CB C 69.062 0.024 1 836 104 79 THR CG2 C 21.985 0.051 1 837 104 79 THR N N 114.773 0.100 1 838 105 80 LEU H H 7.238 0.002 1 839 105 80 LEU HA H 4.331 0.004 1 840 105 80 LEU HB2 H 1.977 0.006 2 841 105 80 LEU HB3 H 2.004 0.002 2 842 105 80 LEU HG H 1.724 0.008 1 843 105 80 LEU HD1 H 0.994 0.001 1 844 105 80 LEU HD2 H 0.875 0.002 1 845 105 80 LEU C C 177.208 0.100 1 846 105 80 LEU CA C 55.453 0.196 1 847 105 80 LEU CB C 41.293 0.035 1 848 105 80 LEU CG C 27.290 0.111 1 849 105 80 LEU CD1 C 25.307 0.013 2 850 105 80 LEU CD2 C 22.515 0.032 2 851 105 80 LEU N N 119.785 0.100 1 852 106 81 ALA H H 7.432 0.002 1 853 106 81 ALA HA H 4.527 0.004 1 854 106 81 ALA HB H 1.425 0.004 1 855 106 81 ALA C C 178.769 0.100 1 856 106 81 ALA CA C 52.049 0.223 1 857 106 81 ALA CB C 18.820 0.064 1 858 106 81 ALA N N 119.309 0.100 1 859 107 82 GLY H H 7.918 0.002 1 860 107 82 GLY HA2 H 4.072 0.005 2 861 107 82 GLY HA3 H 3.811 0.021 2 862 107 82 GLY CA C 47.119 0.091 1 863 107 82 GLY N N 109.793 0.100 1 864 108 83 ILE HA H 4.266 0.007 1 865 108 83 ILE HB H 2.095 0.003 1 866 108 83 ILE HG12 H 1.483 0.002 2 867 108 83 ILE HG13 H 1.433 0.001 2 868 108 83 ILE HG2 H 1.069 0.003 1 869 108 83 ILE HD1 H 0.961 0.003 1 870 108 83 ILE CA C 63.263 0.062 1 871 108 83 ILE CB C 38.261 0.023 1 872 108 83 ILE CG1 C 27.888 0.053 1 873 108 83 ILE CG2 C 17.961 0.046 1 874 108 83 ILE CD1 C 14.149 0.019 1 875 109 84 ARG HA H 4.755 0.001 1 876 109 84 ARG HB2 H 2.523 0.001 2 877 109 84 ARG HB3 H 1.991 0.002 2 878 109 84 ARG HG2 H 1.808 0.002 2 879 109 84 ARG HG3 H 1.891 0.002 2 880 109 84 ARG HD2 H 3.415 0.003 1 881 109 84 ARG HD3 H 3.415 0.003 1 882 109 84 ARG C C 181.344 0.100 1 883 109 84 ARG CA C 55.939 0.055 1 884 109 84 ARG CB C 30.283 0.039 1 885 109 84 ARG CG C 27.536 0.076 1 886 109 84 ARG CD C 44.168 0.015 1 887 110 85 GLU H H 8.003 0.002 1 888 110 85 GLU HA H 3.617 0.010 1 889 110 85 GLU HB2 H 2.232 0.003 1 890 110 85 GLU HB3 H 2.232 0.003 1 891 110 85 GLU HG2 H 1.814 0.002 1 892 110 85 GLU HG3 H 1.814 0.002 1 893 110 85 GLU C C 177.797 0.100 1 894 110 85 GLU CA C 60.728 0.095 1 895 110 85 GLU CB C 28.871 0.053 1 896 110 85 GLU CG C 36.032 0.059 1 897 110 85 GLU N N 122.944 0.100 1 898 111 86 VAL H H 8.106 0.002 1 899 111 86 VAL HA H 3.511 0.009 1 900 111 86 VAL HB H 2.087 0.004 1 901 111 86 VAL HG1 H 0.905 0.003 1 902 111 86 VAL HG2 H 0.954 0.005 1 903 111 86 VAL C C 177.710 0.100 1 904 111 86 VAL CA C 66.430 0.123 1 905 111 86 VAL CB C 31.213 0.101 1 906 111 86 VAL CG1 C 20.786 0.023 2 907 111 86 VAL CG2 C 22.450 0.030 2 908 111 86 VAL N N 117.101 0.100 1 909 112 87 ASP H H 7.401 0.002 1 910 112 87 ASP HA H 4.304 0.034 1 911 112 87 ASP HB2 H 2.947 0.020 2 912 112 87 ASP HB3 H 2.687 0.010 2 913 112 87 ASP C C 176.912 0.100 1 914 112 87 ASP CA C 57.417 0.080 1 915 112 87 ASP CB C 40.476 0.022 1 916 112 87 ASP N N 122.242 0.100 1 917 113 88 CYS H H 7.785 0.002 1 918 113 88 CYS HA H 3.309 0.015 1 919 113 88 CYS HB2 H 1.264 0.002 2 920 113 88 CYS HB3 H 2.903 0.002 2 921 113 88 CYS C C 175.270 0.100 1 922 113 88 CYS CA C 59.759 0.116 1 923 113 88 CYS CB C 33.835 0.108 1 924 113 88 CYS N N 120.819 0.100 1 925 114 89 ARG H H 8.142 0.002 1 926 114 89 ARG HA H 3.641 0.003 1 927 114 89 ARG HB2 H 1.667 0.005 1 928 114 89 ARG HB3 H 1.667 0.005 1 929 114 89 ARG HG2 H 1.250 0.003 1 930 114 89 ARG HG3 H 1.250 0.003 1 931 114 89 ARG HD2 H 2.958 0.001 1 932 114 89 ARG HD3 H 2.958 0.001 1 933 114 89 ARG C C 179.018 0.100 1 934 114 89 ARG CA C 60.193 0.098 1 935 114 89 ARG CB C 29.713 0.064 1 936 114 89 ARG CD C 43.086 0.060 1 937 114 89 ARG N N 118.654 0.100 1 938 115 90 LYS H H 7.936 0.002 1 939 115 90 LYS HA H 4.030 0.003 1 940 115 90 LYS HB2 H 1.916 0.006 1 941 115 90 LYS HB3 H 1.916 0.006 1 942 115 90 LYS HG2 H 1.414 0.005 2 943 115 90 LYS HG3 H 1.546 0.001 2 944 115 90 LYS HD2 H 1.669 0.005 1 945 115 90 LYS HD3 H 1.669 0.005 1 946 115 90 LYS HE2 H 2.933 0.006 1 947 115 90 LYS HE3 H 2.933 0.006 1 948 115 90 LYS C C 180.092 0.100 1 949 115 90 LYS CA C 59.568 0.141 1 950 115 90 LYS CB C 32.221 0.092 1 951 115 90 LYS CG C 25.027 0.052 1 952 115 90 LYS CD C 29.632 0.070 1 953 115 90 LYS CE C 42.136 0.097 1 954 115 90 LYS N N 120.964 0.100 1 955 116 91 ASP H H 8.558 0.002 1 956 116 91 ASP HA H 4.513 0.016 1 957 116 91 ASP HB2 H 2.792 0.006 2 958 116 91 ASP HB3 H 3.038 0.001 2 959 116 91 ASP C C 179.419 0.100 1 960 116 91 ASP CA C 57.237 0.091 1 961 116 91 ASP CB C 40.648 0.056 1 962 116 91 ASP N N 121.690 0.100 1 963 117 92 ALA H H 8.703 0.002 1 964 117 92 ALA HA H 4.023 0.005 1 965 117 92 ALA HB H 1.431 0.002 1 966 117 92 ALA C C 178.789 0.100 1 967 117 92 ALA CA C 55.051 0.129 1 968 117 92 ALA CB C 19.175 0.018 1 969 117 92 ALA N N 122.784 0.100 1 970 118 93 GLN H H 7.664 0.002 1 971 118 93 GLN HA H 3.944 0.003 1 972 118 93 GLN HB2 H 2.253 0.009 1 973 118 93 GLN HB3 H 2.253 0.009 1 974 118 93 GLN HG2 H 2.628 0.008 2 975 118 93 GLN HG3 H 2.478 0.005 2 976 118 93 GLN HE21 H 7.429 0.002 2 977 118 93 GLN HE22 H 6.796 0.002 2 978 118 93 GLN C C 178.745 0.100 1 979 118 93 GLN CA C 58.482 0.201 1 980 118 93 GLN CB C 28.397 0.026 1 981 118 93 GLN CG C 34.302 0.086 1 982 118 93 GLN N N 115.510 0.100 1 983 118 93 GLN NE2 N 111.473 0.008 1 984 119 94 THR H H 7.726 0.002 1 985 119 94 THR HA H 4.237 0.006 1 986 119 94 THR HB H 4.360 0.003 1 987 119 94 THR HG2 H 1.452 0.002 1 988 119 94 THR C C 175.861 0.100 1 989 119 94 THR CA C 64.604 0.131 1 990 119 94 THR CB C 69.716 0.062 1 991 119 94 THR CG2 C 21.503 0.083 1 992 119 94 THR N N 110.110 0.100 1 993 120 95 CYS H H 7.756 0.002 1 994 120 95 CYS HA H 4.733 0.009 1 995 120 95 CYS HB2 H 2.771 0.015 2 996 120 95 CYS HB3 H 3.360 0.001 2 997 120 95 CYS C C 175.165 0.100 1 998 120 95 CYS CA C 52.973 0.099 1 999 120 95 CYS CB C 36.731 0.044 1 1000 120 95 CYS N N 118.523 0.100 1 1001 121 96 ASP H H 7.354 0.002 1 1002 121 96 ASP HA H 4.678 0.008 1 1003 121 96 ASP HB2 H 2.891 0.006 2 1004 121 96 ASP HB3 H 2.799 0.006 2 1005 121 96 ASP CA C 56.224 0.059 1 1006 121 96 ASP CB C 42.731 0.005 1 1007 121 96 ASP N N 119.081 0.100 1 1008 122 97 LYS HA H 3.575 0.003 1 1009 122 97 LYS HB2 H 2.004 0.006 2 1010 122 97 LYS HB3 H 1.955 0.006 2 1011 122 97 LYS HG2 H 1.540 0.001 2 1012 122 97 LYS HG3 H 1.324 0.003 2 1013 122 97 LYS HD2 H 1.700 0.001 1 1014 122 97 LYS HD3 H 1.700 0.001 1 1015 122 97 LYS HE2 H 2.919 0.008 1 1016 122 97 LYS HE3 H 2.919 0.008 1 1017 122 97 LYS C C 175.510 0.100 1 1018 122 97 LYS CA C 57.839 0.109 1 1019 122 97 LYS CB C 30.750 0.025 1 1020 122 97 LYS CG C 26.219 0.074 1 1021 122 97 LYS CD C 28.628 0.005 1 1022 122 97 LYS CE C 42.556 0.053 1 1023 123 98 LYS H H 7.799 0.002 1 1024 123 98 LYS HA H 4.294 0.013 1 1025 123 98 LYS HB2 H 1.721 0.001 2 1026 123 98 LYS HB3 H 1.629 0.002 2 1027 123 98 LYS HG2 H 1.392 0.002 2 1028 123 98 LYS HG3 H 1.552 0.003 2 1029 123 98 LYS HD2 H 1.722 0.003 1 1030 123 98 LYS HD3 H 1.722 0.003 1 1031 123 98 LYS HE2 H 3.098 0.002 1 1032 123 98 LYS HE3 H 3.098 0.002 1 1033 123 98 LYS C C 176.968 0.100 1 1034 123 98 LYS CA C 55.904 0.127 1 1035 123 98 LYS CB C 33.232 0.074 1 1036 123 98 LYS CG C 25.261 0.023 1 1037 123 98 LYS CD C 29.072 0.039 1 1038 123 98 LYS CE C 42.437 0.026 1 1039 123 98 LYS N N 119.980 0.100 1 1040 124 99 TYR H H 8.536 0.002 1 1041 124 99 TYR HA H 3.895 0.002 1 1042 124 99 TYR HB2 H 2.912 0.002 2 1043 124 99 TYR HB3 H 2.790 0.002 2 1044 124 99 TYR HD1 H 6.736 0.010 3 1045 124 99 TYR HD2 H 6.736 0.010 3 1046 124 99 TYR HE1 H 6.727 0.002 3 1047 124 99 TYR HE2 H 6.727 0.002 3 1048 124 99 TYR C C 177.126 0.100 1 1049 124 99 TYR CA C 60.211 0.153 1 1050 124 99 TYR CB C 38.271 0.059 1 1051 124 99 TYR CD1 C 132.877 0.011 1 1052 124 99 TYR CD2 C 132.877 0.011 1 1053 124 99 TYR N N 122.378 0.100 1 1054 125 100 GLU H H 8.385 0.002 1 1055 125 100 GLU HA H 4.268 0.021 1 1056 125 100 GLU HB2 H 2.027 0.002 1 1057 125 100 GLU HB3 H 2.027 0.002 1 1058 125 100 GLU HG2 H 1.975 0.006 1 1059 125 100 GLU HG3 H 1.975 0.006 1 1060 125 100 GLU C C 177.387 0.100 1 1061 125 100 GLU CA C 55.759 0.077 1 1062 125 100 GLU CB C 27.321 0.189 1 1063 125 100 GLU CG C 36.488 0.072 1 1064 125 100 GLU N N 118.610 0.100 1 1065 126 101 SER H H 7.823 0.002 1 1066 126 101 SER HA H 3.959 0.008 1 1067 126 101 SER C C 176.047 0.100 1 1068 126 101 SER CA C 62.439 0.236 1 1069 126 101 SER CB C 63.299 0.019 1 1070 126 101 SER N N 115.949 0.100 1 1071 127 102 ASP H H 8.683 0.002 1 1072 127 102 ASP HA H 4.407 0.011 1 1073 127 102 ASP HB2 H 2.657 0.011 1 1074 127 102 ASP HB3 H 2.657 0.011 1 1075 127 102 ASP C C 178.234 0.100 1 1076 127 102 ASP CA C 57.411 0.146 1 1077 127 102 ASP CB C 39.716 0.169 1 1078 127 102 ASP N N 120.920 0.100 1 1079 128 103 LYS H H 7.771 0.002 1 1080 128 103 LYS HA H 4.004 0.009 1 1081 128 103 LYS HB2 H 1.860 0.017 1 1082 128 103 LYS HB3 H 1.860 0.017 1 1083 128 103 LYS HG2 H 1.362 0.001 2 1084 128 103 LYS HG3 H 1.494 0.001 2 1085 128 103 LYS HD2 H 1.634 0.010 1 1086 128 103 LYS HD3 H 1.634 0.010 1 1087 128 103 LYS HE2 H 2.947 0.004 1 1088 128 103 LYS HE3 H 2.947 0.004 1 1089 128 103 LYS C C 179.395 0.100 1 1090 128 103 LYS CA C 59.471 0.092 1 1091 128 103 LYS CB C 32.401 0.168 1 1092 128 103 LYS CG C 24.921 0.053 1 1093 128 103 LYS CD C 29.349 0.070 1 1094 128 103 LYS CE C 42.243 0.097 1 1095 128 103 LYS N N 121.753 0.100 1 1096 129 104 CYS H H 7.973 0.002 1 1097 129 104 CYS HA H 4.194 0.007 1 1098 129 104 CYS HB2 H 3.370 0.002 1 1099 129 104 CYS HB3 H 3.173 0.002 2 1100 129 104 CYS C C 176.779 0.100 1 1101 129 104 CYS CA C 59.790 0.103 1 1102 129 104 CYS CB C 36.879 0.055 1 1103 129 104 CYS N N 120.109 0.100 1 1104 130 105 LEU H H 8.666 0.002 1 1105 130 105 LEU HA H 4.090 0.006 1 1106 130 105 LEU HB2 H 1.905 0.001 2 1107 130 105 LEU HB3 H 1.658 0.001 2 1108 130 105 LEU HG H 1.797 0.004 1 1109 130 105 LEU HD2 H 1.074 0.012 1 1110 130 105 LEU C C 179.373 0.100 1 1111 130 105 LEU CA C 57.368 0.128 1 1112 130 105 LEU CB C 42.098 0.083 1 1113 130 105 LEU CG C 27.044 0.074 1 1114 130 105 LEU CD2 C 25.249 0.007 2 1115 130 105 LEU N N 121.804 0.100 1 1116 131 106 ASN H H 8.438 0.002 1 1117 131 106 ASN HA H 4.238 0.011 1 1118 131 106 ASN HB2 H 2.844 0.005 2 1119 131 106 ASN HB3 H 2.753 0.005 2 1120 131 106 ASN HD21 H 6.899 0.002 2 1121 131 106 ASN HD22 H 7.507 0.002 2 1122 131 106 ASN C C 177.830 0.100 1 1123 131 106 ASN CA C 56.256 0.081 1 1124 131 106 ASN CB C 37.817 0.056 1 1125 131 106 ASN N N 118.535 0.100 1 1126 131 106 ASN ND2 N 111.953 0.007 1 1127 132 107 ALA H H 7.541 0.002 1 1128 132 107 ALA HA H 4.219 0.004 1 1129 132 107 ALA HB H 1.545 0.005 1 1130 132 107 ALA C C 180.726 0.100 1 1131 132 107 ALA CA C 54.963 0.181 1 1132 132 107 ALA CB C 17.821 0.070 1 1133 132 107 ALA N N 121.485 0.100 1 1134 133 108 ILE H H 7.551 0.002 1 1135 133 108 ILE HA H 3.931 0.007 1 1136 133 108 ILE HB H 2.471 0.008 1 1137 133 108 ILE HG12 H 1.527 0.008 2 1138 133 108 ILE HG13 H 1.924 0.004 2 1139 133 108 ILE HG2 H 1.455 0.013 1 1140 133 108 ILE HD1 H 0.826 0.003 1 1141 133 108 ILE C C 178.114 0.100 1 1142 133 108 ILE CA C 63.353 0.040 1 1143 133 108 ILE CB C 36.454 0.127 1 1144 133 108 ILE CG1 C 28.555 0.053 1 1145 133 108 ILE CG2 C 19.445 0.030 1 1146 133 108 ILE CD1 C 11.276 0.057 1 1147 133 108 ILE N N 120.979 0.100 1 1148 134 109 LYS H H 8.414 0.002 1 1149 134 109 LYS HA H 3.588 0.007 1 1150 134 109 LYS HB2 H 1.450 0.005 2 1151 134 109 LYS HB3 H 1.289 0.009 2 1152 134 109 LYS HG2 H -0.108 0.008 2 1153 134 109 LYS HG3 H 0.660 0.009 2 1154 134 109 LYS HD2 H 1.284 0.004 1 1155 134 109 LYS HD3 H 1.284 0.004 1 1156 134 109 LYS HE2 H 2.572 0.004 2 1157 134 109 LYS HE3 H 2.465 0.005 2 1158 134 109 LYS C C 179.561 0.100 1 1159 134 109 LYS CA C 60.108 0.165 1 1160 134 109 LYS CB C 32.161 0.063 1 1161 134 109 LYS CG C 24.405 0.143 1 1162 134 109 LYS CD C 29.551 0.101 1 1163 134 109 LYS CE C 42.449 0.109 1 1164 134 109 LYS N N 121.415 0.100 1 1165 135 110 GLU H H 7.473 0.002 1 1166 135 110 GLU HA H 3.929 0.004 1 1167 135 110 GLU HB2 H 2.011 0.010 1 1168 135 110 GLU HB3 H 2.011 0.010 1 1169 135 110 GLU HG2 H 2.274 0.005 1 1170 135 110 GLU HG3 H 2.274 0.005 1 1171 135 110 GLU C C 178.239 0.100 1 1172 135 110 GLU CA C 58.646 0.093 1 1173 135 110 GLU CB C 29.638 0.175 1 1174 135 110 GLU CG C 35.990 0.037 1 1175 135 110 GLU N N 116.099 0.100 1 1176 136 111 LYS H H 7.540 0.002 1 1177 136 111 LYS HA H 3.906 0.003 1 1178 136 111 LYS HB2 H 1.782 0.003 2 1179 136 111 LYS HB3 H 1.845 0.001 2 1180 136 111 LYS HG2 H 0.371 0.004 2 1181 136 111 LYS HG3 H 1.172 0.004 2 1182 136 111 LYS HD2 H 1.539 0.001 2 1183 136 111 LYS HD3 H 1.506 0.001 2 1184 136 111 LYS HE2 H 2.687 0.001 2 1185 136 111 LYS HE3 H 2.803 0.002 2 1186 136 111 LYS C C 177.600 0.100 1 1187 136 111 LYS CA C 58.749 0.104 1 1188 136 111 LYS CB C 33.238 0.004 1 1189 136 111 LYS CG C 24.783 0.041 1 1190 136 111 LYS CD C 30.111 0.070 1 1191 136 111 LYS CE C 42.289 0.097 1 1192 136 111 LYS N N 119.805 0.100 1 1193 137 112 TYR H H 7.488 0.002 1 1194 137 112 TYR HA H 4.523 0.002 1 1195 137 112 TYR HB2 H 2.718 0.002 2 1196 137 112 TYR HB3 H 3.330 0.035 2 1197 137 112 TYR HD1 H 7.405 0.008 3 1198 137 112 TYR HD2 H 7.405 0.008 3 1199 137 112 TYR HE1 H 6.986 0.012 3 1200 137 112 TYR HE2 H 6.986 0.012 3 1201 137 112 TYR C C 174.690 0.100 1 1202 137 112 TYR CA C 58.359 0.103 1 1203 137 112 TYR CB C 38.328 0.066 1 1204 137 112 TYR CD1 C 133.636 0.193 1 1205 137 112 TYR CD2 C 133.636 0.193 1 1206 137 112 TYR CE1 C 117.644 0.142 1 1207 137 112 TYR CE2 C 117.644 0.142 1 1208 137 112 TYR N N 114.768 0.100 1 1209 138 113 LYS H H 7.217 0.002 1 1210 138 113 LYS HA H 4.501 0.007 1 1211 138 113 LYS HB2 H 1.854 0.005 1 1212 138 113 LYS HB3 H 1.854 0.005 1 1213 138 113 LYS HG2 H 1.487 0.005 1 1214 138 113 LYS HG3 H 1.487 0.005 1 1215 138 113 LYS HD2 H 1.675 0.009 1 1216 138 113 LYS HD3 H 1.675 0.009 1 1217 138 113 LYS HE2 H 2.959 0.013 1 1218 138 113 LYS HE3 H 2.959 0.013 1 1219 138 113 LYS CA C 55.282 0.151 1 1220 138 113 LYS CB C 32.124 0.031 1 1221 138 113 LYS CG C 24.409 0.037 1 1222 138 113 LYS CD C 29.645 0.033 1 1223 138 113 LYS CE C 42.227 0.063 1 1224 138 113 LYS N N 123.694 0.100 1 1225 139 114 PRO HA H 4.452 0.007 1 1226 139 114 PRO HB2 H 1.898 0.003 2 1227 139 114 PRO HB3 H 2.325 0.007 2 1228 139 114 PRO HG2 H 2.062 0.005 1 1229 139 114 PRO HG3 H 2.062 0.005 1 1230 139 114 PRO HD2 H 3.647 0.001 2 1231 139 114 PRO HD3 H 3.924 0.004 2 1232 139 114 PRO C C 176.974 0.100 1 1233 139 114 PRO CA C 63.189 0.139 1 1234 139 114 PRO CB C 32.251 0.094 1 1235 139 114 PRO CG C 27.846 0.031 1 1236 139 114 PRO CD C 50.704 0.031 1 1237 140 115 VAL H H 8.272 0.002 1 1238 140 115 VAL HA H 4.102 0.004 1 1239 140 115 VAL HB H 2.058 0.005 1 1240 140 115 VAL HG1 H 0.959 0.021 1 1241 140 115 VAL HG2 H 0.928 0.001 1 1242 140 115 VAL C C 176.207 0.100 1 1243 140 115 VAL CA C 62.356 0.116 1 1244 140 115 VAL CB C 33.256 0.011 1 1245 140 115 VAL CG1 C 20.784 0.020 1 1246 140 115 VAL CG2 C 20.784 0.020 1 1247 140 115 VAL N N 121.098 0.100 1 1248 141 116 VAL H H 8.142 0.002 1 1249 141 116 VAL HA H 4.122 0.005 1 1250 141 116 VAL HB H 2.002 0.007 1 1251 141 116 VAL HG1 H 0.884 0.009 1 1252 141 116 VAL HG2 H 0.884 0.009 1 1253 141 116 VAL C C 175.415 0.100 1 1254 141 116 VAL CA C 61.731 0.090 1 1255 141 116 VAL CB C 33.145 0.068 1 1256 141 116 VAL CG1 C 20.869 0.031 1 1257 141 116 VAL CG2 C 20.869 0.031 1 1258 141 116 VAL N N 124.167 0.100 1 1259 142 117 ASP H H 8.419 0.002 1 1260 142 117 ASP HA H 4.812 0.007 1 1261 142 117 ASP HB2 H 2.504 0.002 2 1262 142 117 ASP HB3 H 2.744 0.005 2 1263 142 117 ASP CA C 52.217 0.169 1 1264 142 117 ASP CB C 41.368 0.099 1 1265 142 117 ASP N N 126.737 0.100 1 1266 143 118 PRO HA H 4.411 0.002 1 1267 143 118 PRO HB2 H 2.230 0.005 2 1268 143 118 PRO HB3 H 1.953 0.001 2 1269 143 118 PRO HG2 H 1.952 0.001 2 1270 143 118 PRO HG3 H 2.010 0.001 2 1271 143 118 PRO HD2 H 3.839 0.001 1 1272 143 118 PRO HD3 H 3.839 0.001 1 1273 143 118 PRO C C 176.662 0.100 1 1274 143 118 PRO CA C 63.247 0.085 1 1275 143 118 PRO CB C 32.310 0.158 1 1276 143 118 PRO CG C 26.747 0.053 1 1277 143 118 PRO CD C 50.715 0.014 1 1278 144 119 ASN H H 8.432 0.002 1 1279 144 119 ASN HA H 4.947 0.009 1 1280 144 119 ASN HB2 H 2.712 0.001 2 1281 144 119 ASN HB3 H 2.628 0.006 2 1282 144 119 ASN HD21 H 7.723 0.002 2 1283 144 119 ASN HD22 H 6.895 0.002 2 1284 144 119 ASN CA C 51.633 0.129 1 1285 144 119 ASN CB C 38.859 0.063 1 1286 144 119 ASN N N 119.287 0.100 1 1287 144 119 ASN ND2 N 113.876 0.007 1 1288 145 120 PRO HA H 4.680 0.001 1 1289 145 120 PRO HB2 H 2.301 0.004 2 1290 145 120 PRO HB3 H 1.922 0.002 2 1291 145 120 PRO HG2 H 2.013 0.001 1 1292 145 120 PRO HG3 H 2.013 0.001 1 1293 145 120 PRO HD2 H 3.605 0.004 2 1294 145 120 PRO HD3 H 3.745 0.003 2 1295 145 120 PRO CA C 61.640 0.034 1 1296 145 120 PRO CB C 30.918 0.051 1 1297 145 120 PRO CG C 27.268 0.005 1 1298 145 120 PRO CD C 50.509 0.036 1 1299 146 121 PRO HA H 4.377 0.005 1 1300 146 121 PRO HB2 H 2.261 0.003 2 1301 146 121 PRO HB3 H 1.952 0.003 2 1302 146 121 PRO HG2 H 2.015 0.001 1 1303 146 121 PRO HG3 H 2.015 0.001 1 1304 146 121 PRO HD2 H 3.798 0.001 2 1305 146 121 PRO HD3 H 3.621 0.003 2 1306 146 121 PRO C C 175.876 0.100 1 1307 146 121 PRO CA C 63.174 0.124 1 1308 146 121 PRO CB C 31.939 0.047 1 1309 146 121 PRO CG C 27.005 0.052 1 1310 146 121 PRO CD C 50.582 0.004 1 1311 147 122 ALA H H 7.935 0.002 1 1312 147 122 ALA HA H 4.082 0.004 1 1313 147 122 ALA HB H 1.301 0.012 1 1314 147 122 ALA CA C 53.730 0.091 1 1315 147 122 ALA CB C 20.181 0.172 1 1316 147 122 ALA N N 130.109 0.100 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 600.17 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name ViCin1-D1D2 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 VAL N 1.109 0.03327 2 4 PHE N 1.292 0.03876 3 5 ASP N 1.421 0.04263 4 8 THR N 1.579 0.04737 5 9 GLN N 1.663 0.04989 6 10 TYR N 1.652 0.04956 7 11 GLY N 1.634 0.04902 8 12 TYR N 1.699 0.05097 9 13 ASP N 1.735 0.05205 10 14 GLY N 1.602 0.04806 11 15 LYS N 1.579 0.04737 12 17 LEU N 1.584 0.04752 13 18 ASP N 1.387 0.04161 14 20 SER N 1.52 0.0456 15 21 PHE N 1.454 0.04362 16 22 CYS N 1.378 0.04134 17 23 ARG N 1.613 0.04839 18 24 THR N 1.313 0.0439 19 26 GLY N 1.591 0.04773 20 28 ARG N 1.404 0.04212 21 29 GLU N 1.501 0.04503 22 30 LYS N 1.505 0.04515 23 31 ASP N 1.418 0.04254 24 32 CYS N 1.452 0.04356 25 33 ARG N 1.51 0.0453 26 34 LYS N 1.517 0.04551 27 35 ASP N 1.434 0.04302 28 36 VAL N 1.562 0.04686 29 37 GLN N 1.527 0.04581 30 38 ALA N 1.423 0.04269 31 41 LYS N 1.384 0.04152 32 42 LYS N 1.181 0.08588 33 43 TYR N 1.508 0.04524 34 44 ASP N 1.477 0.04431 35 45 ASP N 1.476 0.04428 36 46 GLN N 1.493 0.04479 37 47 GLY N 1.523 0.04569 38 48 ARG N 1.507 0.04521 39 50 THR N 1.517 0.04551 40 51 ALA N 1.518 0.04554 41 52 CYS N 1.481 0.04443 42 53 ALA N 1.476 0.04428 43 54 LYS N 1.537 0.04611 44 55 GLY N 1.546 0.04638 45 56 ILE N 1.5 0.045 46 57 ARG N 1.351 0.04053 47 58 GLU N 1.309 0.03927 48 59 LYS N 1.28 0.0384 49 60 TYR N 1.322 0.03966 50 61 LYS N 1.405 0.04215 51 63 ALA N 1.343 0.04029 52 64 VAL N 1.231 0.03693 53 65 VAL N 1.306 0.03918 54 66 TYR N 1.334 0.04002 55 67 GLY N 1.382 0.04146 56 68 TYR N 1.349 0.04047 57 69 ASP N 1.361 0.04083 58 70 GLY N 1.35 0.0405 59 71 LYS N 1.293 0.03879 60 73 LEU N 1.334 0.04002 61 74 ASP N 1.233 0.03699 62 75 LEU N 1.241 0.03723 63 76 GLY N 1.401 0.04203 64 77 PHE N 1.448 0.04344 65 78 CYS N 1.441 0.04323 66 80 LEU N 1.377 0.04131 67 81 ALA N 1.267 0.04192 68 82 GLY N 1.394 0.04182 69 85 GLU N 1.37 0.0411 70 86 VAL N 1.367 0.04101 71 88 CYS N 1.367 0.04101 72 89 ARG N 1.37 0.0411 73 90 LYS N 1.389 0.04167 74 91 ASP N 1.377 0.04131 75 93 GLN N 1.355 0.04065 76 94 THR N 1.349 0.04047 77 95 CYS N 1.368 0.04104 78 98 LYS N 1.432 0.04296 79 100 GLU N 1.422 0.04266 80 101 SER N 1.331 0.03993 81 102 ASP N 1.449 0.04347 82 103 LYS N 1.329 0.03987 83 104 CYS N 1.351 0.04053 84 105 LEU N 1.437 0.04311 85 106 ASN N 1.349 0.04047 86 107 ALA N 1.367 0.04101 87 108 ILE N 1.358 0.04074 88 109 LYS N 1.456 0.04368 89 110 GLU N 1.309 0.03927 90 111 LYS N 1.352 0.04056 91 112 TYR N 1.289 0.03867 92 113 LYS N 1.426 0.04278 93 115 VAL N 1.486 0.04458 94 117 ASP N 1.431 0.04293 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 600.17 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name ViCin1-D1D2 _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 3 VAL N 1.87108 0.0561324 . . 2 4 PHE N 2.23175 0.0669525 . . 3 5 ASP N 2.76832 0.0830496 . . 4 8 THR N 4.70226 0.141068 . . 5 9 GLN N 4.46902 0.134071 . . 6 10 TYR N 5.1228 0.153684 . . 7 11 GLY N 5.4738 0.164214 . . 8 12 TYR N 6.38085 0.191425 . . 9 13 ASP N 6.1392 0.184176 . . 10 14 GLY N 6.58875 0.197662 . . 11 15 LYS N 7.07616 0.212285 . . 12 17 LEU N 8.20191 0.246057 . . 13 18 ASP N 10.8513 0.325539 . . 14 20 SER N 10.3873 0.311619 . . 15 21 PHE N 16.8867 0.506601 . . 16 22 CYS N 17.8163 0.534489 . . 17 23 ARG N 10.8826 0.326478 . . 18 24 THR N 15.4226 0.5223 . . 19 26 GLY N 9.40671 0.282201 . . 20 28 ARG N 12.4148 0.372444 . . 21 29 GLU N 10.1967 0.305901 . . 22 30 LYS N 11.3232 0.339696 . . 23 31 ASP N 10.6574 0.319722 . . 24 32 CYS N 6.644 0.19932 . . 25 33 ARG N 10.2748 0.308244 . . 26 34 LYS N 11.0909 0.332727 . . 27 35 ASP N 10.089 0.30267 . . 28 36 VAL N 11.105 0.33315 . . 29 37 GLN N 12.4893 0.374679 . . 30 38 ALA N 14.3474 0.430422 . . 31 41 LYS N 9.38372 0.281512 . . 32 42 LYS N 13.4916 0.9251 . . 33 43 TYR N 15.9034 0.477102 . . 34 44 ASP N 10.0591 0.301773 . . 35 45 ASP N 9.16641 0.274992 . . 36 46 GLN N 9.74184 0.292255 . . 37 47 GLY N 9.47389 0.284217 . . 38 48 ARG N 10.0469 0.301407 . . 39 50 THR N 10.3689 0.311067 . . 40 51 ALA N 12.1837 0.365511 . . 41 52 CYS N 13.5729 0.407187 . . 42 53 ALA N 15.2507 0.457521 . . 43 54 LYS N 7.50848 0.225254 . . 44 55 GLY N 11.5122 0.345366 . . 45 56 ILE N 11.6764 0.350292 . . 46 57 ARG N 16.2529 0.487587 . . 47 58 GLU N 6.72013 0.201604 . . 48 59 LYS N 13.313 0.39939 . . 49 60 TYR N 13.2488 0.397464 . . 50 61 LYS N 10.8613 0.325839 . . 51 63 ALA N 8.91116 0.267335 . . 52 64 VAL N 7.81436 0.234431 . . 53 65 VAL N 8.95911 0.268773 . . 54 66 TYR N 11.4287 0.342861 . . 55 67 GLY N 14.3206 0.429618 . . 56 68 TYR N 12.4544 0.373632 . . 57 69 ASP N 26.3894 0.791682 . . 58 70 GLY N 11.5269 0.345807 . . 59 71 LYS N 10.8779 0.326337 . . 60 73 LEU N 11.8107 0.354321 . . 61 74 ASP N 12.0108 0.360324 . . 62 75 LEU N 12.1573 0.364719 . . 63 76 GLY N 12.498 0.37494 . . 64 77 PHE N 12.474 0.37422 . . 65 78 CYS N 21.7763 0.653289 . . 66 80 LEU N 14.2498 0.427494 . . 67 81 ALA N 22.1972 1.051 . . 68 82 GLY N 10.9319 0.327957 . . 69 85 GLU N 14.804 0.688 . . 70 86 VAL N 12.7518 0.382554 . . 71 88 CYS N 12.7781 0.383343 . . 72 89 ARG N 13.8573 0.415719 . . 73 90 LYS N 13.4638 0.403914 . . 74 91 ASP N 10.283 0.30849 . . 75 93 GLN N 12.9373 0.388119 . . 76 94 THR N 13.019 0.39057 . . 77 95 CYS N 13.6044 0.408132 . . 78 98 LYS N 11.8544 0.355632 . . 79 100 GLU N 13.3136 0.399408 . . 80 101 SER N 15.3301 0.459903 . . 81 102 ASP N 12.9126 0.387378 . . 82 103 LYS N 12.5932 0.377796 . . 83 104 CYS N 10.2441 0.307323 . . 84 105 LEU N 12.1994 0.365982 . . 85 106 ASN N 13.374 0.40122 . . 86 107 ALA N 13.4506 0.403518 . . 87 108 ILE N 12.6042 0.378126 . . 88 109 LYS N 11.2053 0.336159 . . 89 110 GLU N 12.7091 0.381273 . . 90 111 LYS N 12.3896 0.371688 . . 91 112 TYR N 15.1768 0.455304 . . 92 113 LYS N 10.4254 0.312762 . . 93 115 VAL N 6.20467 0.18614 . . 94 117 ASP N 3.99855 0.119956 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.17 _Mol_system_component_name ViCin1-D1D2 _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1.0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 VAL -0.649453 -0.0194836 4 PHE -0.509196 -0.0152759 5 ASP -0.183715 0.0106842 8 THR 0.156427 0.00469281 9 GLN 0.279443 0.00838329 10 TYR 0.297596 0.0124623 11 GLY 0.330221 0.0149504 12 TYR 0.482042 0.0144613 13 ASP 0.399873 0.0119962 14 GLY 0.444369 0.0173471 15 LYS 0.480978 0.0144293 17 LEU 0.588721 0.0176616 18 ASP 0.660862 0.0209037 20 SER 0.672892 0.028224 21 PHE 0.680388 0.0263743 22 CYS 0.807727 0.0242318 23 ARG 0.718638 0.0215591 24 THR 0.650616 0.0207742 26 GLY 0.647109 0.0216092 28 ARG 0.708809 0.0212643 29 GLU 0.717351 0.0215205 30 LYS 0.725931 0.0217779 31 ASP 0.684513 0.0205354 32 CYS 0.46353 0.0139059 33 ARG 0.661794 0.0198538 34 LYS 0.72345 0.0217035 35 ASP 0.682913 0.0204874 36 VAL 0.744485 0.0223345 37 GLN 0.726884 0.0218065 38 ALA 0.705585 0.0211676 41 LYS 0.582948 0.0174884 42 LYS 0.650772 0.0195232 43 TYR 0.658485 0.0197545 44 ASP 0.688003 0.0206401 45 ASP 0.617472 0.0334973 46 GLN 0.610136 0.0183041 47 GLY 0.635172 0.0190552 48 ARG 0.653102 0.0310598 50 THR 0.591059 0.0177318 51 ALA 0.699106 0.0209732 52 CYS 0.755825 0.0226747 53 ALA 0.754895 0.0281124 54 LYS 0.638005 0.0191402 55 GLY 0.752773 0.0225832 56 ILE 0.731424 0.0419302 57 ARG 0.738037 0.0623204 58 GLU 0.673516 0.0202055 59 LYS 0.679735 0.020392 60 TYR 0.667095 0.0200128 61 LYS 0.531493 0.0159448 63 ALA 0.508859 0.0388311 64 VAL 0.363517 0.0109055 65 VAL 0.575641 0.0654782 66 TYR 0.720832 0.0486876 67 GLY 0.669958 0.0326547 68 TYR 0.616231 0.0184869 69 ASP 0.619766 0.0611556 70 GLY 0.633316 0.0189995 71 LYS 0.638393 0.0191518 73 LEU 0.66359 0.0209676 74 ASP 0.648771 0.0194631 75 LEU 0.635831 0.0269683 76 GLY 0.731197 0.0219359 77 PHE 0.715936 0.0214781 78 CYS 0.79302 0.0305524 80 LEU 0.723231 0.0361773 81 ALA 0.611861 0.0850072 82 GLY 0.724627 0.0217388 85 GLU 0.707606 0.0249531 86 VAL 0.678146 0.0203444 88 CYS 0.75308 0.0225924 89 ARG 0.742518 0.0750955 90 LYS 0.731244 0.0219373 91 ASP 0.625502 0.0187651 93 GLN 0.719991 0.0215997 94 THR 0.744975 0.0223493 95 CYS 0.73895 0.0221685 98 LYS 0.692129 0.0207639 100 GLU 0.62617 0.0719461 101 SER 0.701118 0.0210335 102 ASP 0.672417 0.0201725 103 LYS 0.710269 0.0452567 104 CYS 0.589027 0.0176708 105 LEU 0.717804 0.0215341 106 ASN 0.742182 0.0222655 107 ALA 0.716345 0.0323215 108 ILE 0.716393 0.0214918 109 LYS 0.714016 0.0214205 110 GLU 0.73278 0.0219834 111 LYS 0.692735 0.0328571 112 TYR 0.686362 0.0205909 113 LYS 0.538585 0.0161575 115 VAL 0.357348 0.0107204 117 ASP -0.0411676 0.00328195 stop_ save_