data_26953 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Kruppel-like Factor 4 (KLF4) Residues 1-130 ; _BMRB_accession_number 26953 _BMRB_flat_file_name bmr26953.str _Entry_type original _Submission_date 2016-11-22 _Accession_date 2016-11-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assigned chemical shifts of residues 1-130 of Kruppel-like Factor 4 (KLF4).' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conroy Brigid S. . 2 Langelaan David N. . 3 Smith Steven P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 379 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-14 update BMRB 'update entry citation' 2016-11-23 original author 'original release' stop_ _Original_release_date 2016-11-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone 1H, 13C, and 15N NMR resonance assignments of the Kruppel-like factor 4 activation domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28247282 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conroy Brigid S. . 2 Weiss Emma R. . 3 Smith Steven P. . 4 Langelaan David N. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 95 _Page_last 98 _Year 2017 _Details . loop_ _Keyword KLF4 'Kruppel-like factor' 'NMR spectroscopy' 'activation domain' 'intrinsically disordered' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KLF4 1-130' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KLF4 1-130' $KLF4_1-130 stop_ _System_molecular_weight 13757.2305 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KLF4_1-130 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KLF4_1-130 _Molecular_mass 13757.2305 _Mol_thiol_state 'all free' loop_ _Biological_function 'Transcription factor: acts as both an activator and repressor.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; GSMRQPPGESDMAVSDALLP SFSTFASGPAGREKTLRQAG APNNRWREELSHMKRLPPVL PGRPYDLAAATVATDLESGG AGAACGGSNLAPLPRRETEE FNDLLDLDFILSNSLTHPPE SVAATVSSSASA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 ARG 5 GLN 6 PRO 7 PRO 8 GLY 9 GLU 10 SER 11 ASP 12 MET 13 ALA 14 VAL 15 SER 16 ASP 17 ALA 18 LEU 19 LEU 20 PRO 21 SER 22 PHE 23 SER 24 THR 25 PHE 26 ALA 27 SER 28 GLY 29 PRO 30 ALA 31 GLY 32 ARG 33 GLU 34 LYS 35 THR 36 LEU 37 ARG 38 GLN 39 ALA 40 GLY 41 ALA 42 PRO 43 ASN 44 ASN 45 ARG 46 TRP 47 ARG 48 GLU 49 GLU 50 LEU 51 SER 52 HIS 53 MET 54 LYS 55 ARG 56 LEU 57 PRO 58 PRO 59 VAL 60 LEU 61 PRO 62 GLY 63 ARG 64 PRO 65 TYR 66 ASP 67 LEU 68 ALA 69 ALA 70 ALA 71 THR 72 VAL 73 ALA 74 THR 75 ASP 76 LEU 77 GLU 78 SER 79 GLY 80 GLY 81 ALA 82 GLY 83 ALA 84 ALA 85 CYS 86 GLY 87 GLY 88 SER 89 ASN 90 LEU 91 ALA 92 PRO 93 LEU 94 PRO 95 ARG 96 ARG 97 GLU 98 THR 99 GLU 100 GLU 101 PHE 102 ASN 103 ASP 104 LEU 105 LEU 106 ASP 107 LEU 108 ASP 109 PHE 110 ILE 111 LEU 112 SER 113 ASN 114 SER 115 LEU 116 THR 117 HIS 118 PRO 119 PRO 120 GLU 121 SER 122 VAL 123 ALA 124 ALA 125 THR 126 VAL 127 SER 128 SER 129 SER 130 ALA 131 SER 132 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP O43474 KLF4_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $KLF4_1-130 Human 9606 Eukaryota Metazoa Homo sapiens KLF4 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 $KLF4_1-130 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-21 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 MES 20 mM 'natural abundance' DTT 5 mM 'natural abundance' $KLF4_1-130 1.3 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ; National Institutes of Health, Laboratory of Chemical Physics, NIDDK, Building 5 B2-31, 5 Center Drive MSC 0505, Bethesda, MD 20892-0505, U.S.A ; http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' processing stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0.3 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' 'Merck Research Laboratories, RY80Y-103, P.O. Box 2000, Rahway, NJ 07065, U.S.A.' http://www.onemoonscientific.com/ stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Varian, 600 MHz. Uniformly recorded.' save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'Varian, 600 MHz. Uniformly recorded.' save_ save_3D_C(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details 'Varian, 600 MHz. Uniformly recorded.' save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details 'Varian, 600 MHz. Uniformly recorded.' save_ save_3D_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _BMRB_pulse_sequence_accession_number . _Details 'Varian, 600 MHz. Uniformly recorded.' save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details 'Varian, 600 MHz. Uniformly recorded.' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 273 . 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 water H 1 protons ppm 4.782 internal direct . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' 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 'KLF4 1-130' _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 2 2 SER C C 174.419 0.1 1 2 2 2 SER CA C 58.208 0.08 1 3 2 2 SER CB C 63.999 0.1 1 4 3 3 MET H H 8.541 0.003 1 5 3 3 MET C C 175.952 0.003 1 6 3 3 MET CA C 55.620 0.034 1 7 3 3 MET CB C 33.017 0.042 1 8 3 3 MET N N 122.466 0.007 1 9 4 4 ARG H H 8.407 0.001 1 10 4 4 ARG C C 175.811 0.016 1 11 4 4 ARG CA C 56.015 0.083 1 12 4 4 ARG CB C 30.781 0.02 1 13 4 4 ARG N N 122.784 0.009 1 14 5 5 GLN H H 8.424 0.002 1 15 5 5 GLN C C 173.395 0.1 1 16 5 5 GLN CA C 53.626 0.1 1 17 5 5 GLN CB C 29.120 0.1 1 18 5 5 GLN N N 123.241 0.034 1 19 7 7 PRO C C 177.393 0.1 1 20 7 7 PRO CA C 63.233 0.01 1 21 7 7 PRO CB C 32.067 0.1 1 22 8 8 GLY H H 8.437 0.004 1 23 8 8 GLY C C 173.722 0.1 1 24 8 8 GLY CA C 45.242 0.1 1 25 8 8 GLY N N 109.092 0.033 1 26 9 9 GLU H H 8.057 0.006 1 27 9 9 GLU C C 176.829 0.003 1 28 9 9 GLU CA C 56.946 0.04 1 29 9 9 GLU CB C 30.341 0.041 1 30 9 9 GLU N N 121.089 0.013 1 31 10 10 SER H H 8.369 0.001 1 32 10 10 SER C C 174.323 0.007 1 33 10 10 SER CA C 58.496 0.024 1 34 10 10 SER CB C 63.897 0.007 1 35 10 10 SER N N 115.898 0.013 1 36 11 11 ASP H H 8.298 0.002 1 37 11 11 ASP C C 176.275 0.001 1 38 11 11 ASP CA C 54.585 0.016 1 39 11 11 ASP CB C 41.099 0.021 1 40 11 11 ASP N N 122.238 0.014 1 41 12 12 MET H H 8.189 0.001 1 42 12 12 MET C C 175.890 0.016 1 43 12 12 MET CA C 55.571 0.019 1 44 12 12 MET CB C 32.902 0.068 1 45 12 12 MET N N 120.369 0.018 1 46 13 13 ALA H H 8.262 0.001 1 47 13 13 ALA C C 177.785 0.003 1 48 13 13 ALA CA C 52.661 0.027 1 49 13 13 ALA CB C 19.207 0.026 1 50 13 13 ALA N N 125.040 0.007 1 51 14 14 VAL H H 8.053 0.001 1 52 14 14 VAL C C 176.330 0.003 1 53 14 14 VAL CA C 62.321 0.019 1 54 14 14 VAL CB C 32.812 0.039 1 55 14 14 VAL N N 119.038 0.021 1 56 15 15 SER H H 8.283 0.001 1 57 15 15 SER C C 174.573 0.003 1 58 15 15 SER CA C 58.372 0.013 1 59 15 15 SER CB C 63.887 0.008 1 60 15 15 SER N N 118.798 0.026 1 61 16 16 ASP H H 8.327 0.001 1 62 16 16 ASP C C 176.163 0.1 1 63 16 16 ASP CA C 54.657 0.1 1 64 16 16 ASP CB C 41.082 0.1 1 65 16 16 ASP N N 122.935 0.013 1 66 17 17 ALA H H 8.072 0.05 1 67 17 17 ALA C C 177.551 0.014 1 68 17 17 ALA CA C 52.786 0.002 1 69 17 17 ALA CB C 19.167 0.021 1 70 17 17 ALA N N 123.241 0.1 1 71 18 18 LEU H H 8.049 0.001 1 72 18 18 LEU C C 177.071 0.007 1 73 18 18 LEU CA C 54.861 0.019 1 74 18 18 LEU CB C 42.213 0.04 1 75 18 18 LEU N N 119.971 0.011 1 76 19 19 LEU H H 7.963 0.001 1 77 19 19 LEU C C 175.273 0.1 1 78 19 19 LEU CA C 53.210 0.1 1 79 19 19 LEU CB C 41.875 0.1 1 80 19 19 LEU N N 123.660 0.033 1 81 20 20 PRO C C 176.853 0.004 1 82 20 20 PRO CA C 63.278 0.1 1 83 20 20 PRO CB C 32.002 0.026 1 84 21 21 SER H H 8.208 0.0 1 85 21 21 SER C C 174.459 0.006 1 86 21 21 SER CA C 58.290 0.009 1 87 21 21 SER CB C 63.761 0.058 1 88 21 21 SER N N 114.940 0.007 1 89 22 22 PHE H H 8.152 0.002 1 90 22 22 PHE C C 175.801 0.023 1 91 22 22 PHE CA C 57.968 0.047 1 92 22 22 PHE CB C 39.596 0.01 1 93 22 22 PHE N N 121.668 0.014 1 94 23 23 SER H H 8.173 0.002 1 95 23 23 SER C C 174.598 0.006 1 96 23 23 SER CA C 58.379 0.053 1 97 23 23 SER CB C 63.858 0.003 1 98 23 23 SER N N 116.534 0.025 1 99 24 24 THR H H 8.048 0.001 1 100 24 24 THR C C 174.381 0.027 1 101 24 24 THR CA C 62.136 0.048 1 102 24 24 THR CB C 69.562 0.002 1 103 24 24 THR N N 115.508 0.02 1 104 25 25 PHE H H 8.108 0.001 1 105 25 25 PHE C C 175.520 0.006 1 106 25 25 PHE CA C 57.849 0.029 1 107 25 25 PHE CB C 39.553 0.01 1 108 25 25 PHE N N 121.783 0.031 1 109 26 26 ALA H H 8.168 0.0 1 110 26 26 ALA C C 177.280 0.002 1 111 26 26 ALA CA C 52.523 0.034 1 112 26 26 ALA CB C 19.355 0.026 1 113 26 26 ALA N N 125.116 0.023 1 114 27 27 SER H H 8.133 0.001 1 115 27 27 SER C C 174.619 0.004 1 116 27 27 SER CA C 58.282 0.004 1 117 27 27 SER CB C 64.008 0.014 1 118 27 27 SER N N 114.670 0.009 1 119 28 28 GLY H H 8.158 0.001 1 120 28 28 GLY C C 171.951 0.1 1 121 28 28 GLY CA C 44.793 0.1 1 122 28 28 GLY N N 110.383 0.008 1 123 29 29 PRO C C 177.173 0.002 1 124 29 29 PRO CA C 63.585 0.008 1 125 29 29 PRO CB C 32.064 0.001 1 126 30 30 ALA H H 8.412 0.001 1 127 30 30 ALA C C 178.474 0.005 1 128 30 30 ALA CA C 52.851 0.085 1 129 30 30 ALA CB C 19.160 0.016 1 130 30 30 ALA N N 123.474 0.01 1 131 31 31 GLY H H 8.301 0.002 1 132 31 31 GLY C C 174.600 0.012 1 133 31 31 GLY CA C 45.560 0.034 1 134 31 31 GLY N N 107.879 0.025 1 135 32 32 ARG H H 8.113 0.001 1 136 32 32 ARG C C 176.615 0.02 1 137 32 32 ARG CA C 56.562 0.029 1 138 32 32 ARG CB C 30.739 0.036 1 139 32 32 ARG N N 120.462 0.022 1 140 33 33 GLU H H 8.543 0.001 1 141 33 33 GLU C C 176.824 0.009 1 142 33 33 GLU CA C 57.323 0.043 1 143 33 33 GLU CB C 29.960 0.001 1 144 33 33 GLU N N 121.217 0.027 1 145 34 34 LYS H H 8.297 0.001 1 146 34 34 LYS C C 176.872 0.007 1 147 34 34 LYS CA C 56.908 0.052 1 148 34 34 LYS CB C 32.877 0.03 1 149 34 34 LYS N N 121.537 0.029 1 150 35 35 THR H H 8.031 0.001 1 151 35 35 THR C C 174.539 0.017 1 152 35 35 THR CA C 62.285 0.03 1 153 35 35 THR CB C 69.764 0.026 1 154 35 35 THR N N 114.744 0.017 1 155 36 36 LEU H H 8.205 0.001 1 156 36 36 LEU C C 177.298 0.007 1 157 36 36 LEU CA C 55.487 0.008 1 158 36 36 LEU CB C 42.382 0.018 1 159 36 36 LEU N N 124.371 0.015 1 160 37 37 ARG H H 8.267 0.001 1 161 37 37 ARG C C 176.230 0.004 1 162 37 37 ARG CA C 56.244 0.058 1 163 37 37 ARG CB C 30.765 0.031 1 164 37 37 ARG N N 121.696 0.027 1 165 38 38 GLN H H 8.327 0.002 1 166 38 38 GLN C C 175.653 0.008 1 167 38 38 GLN CA C 55.832 0.036 1 168 38 38 GLN CB C 29.621 0.03 1 169 38 38 GLN N N 121.559 0.023 1 170 39 39 ALA H H 8.365 0.001 1 171 39 39 ALA C C 178.027 0.007 1 172 39 39 ALA CA C 52.783 0.008 1 173 39 39 ALA CB C 19.274 0.021 1 174 39 39 ALA N N 125.486 0.02 1 175 40 40 GLY H H 8.332 0.001 1 176 40 40 GLY C C 173.391 0.003 1 177 40 40 GLY CA C 45.006 0.026 1 178 40 40 GLY N N 108.131 0.019 1 179 41 41 ALA H H 8.077 0.001 1 180 41 41 ALA C C 175.774 0.1 1 181 41 41 ALA CA C 50.569 0.1 1 182 41 41 ALA CB C 18.391 0.1 1 183 41 41 ALA N N 124.587 0.009 1 184 42 42 PRO C C 176.746 0.001 1 185 42 42 PRO CA C 63.441 0.1 1 186 42 42 PRO CB C 31.999 0.1 1 187 43 43 ASN H H 8.448 0.001 1 188 43 43 ASN C C 175.106 0.025 1 189 43 43 ASN CA C 53.298 0.1 1 190 43 43 ASN CB C 38.748 0.007 1 191 43 43 ASN N N 118.043 0.007 1 192 44 44 ASN H H 8.363 0.001 1 193 44 44 ASN C C 175.646 0.1 1 194 44 44 ASN CA C 53.604 0.035 1 195 44 44 ASN CB C 38.828 0.019 1 196 44 44 ASN N N 119.060 0.008 1 197 45 45 ARG H H 8.236 0.002 1 198 45 45 ARG C C 176.570 0.001 1 199 45 45 ARG CA C 57.046 0.001 1 200 45 45 ARG CB C 30.166 0.001 1 201 45 45 ARG N N 120.960 0.031 1 202 46 46 TRP H H 8.023 0.001 1 203 46 46 TRP C C 176.574 0.004 1 204 46 46 TRP CA C 58.219 0.004 1 205 46 46 TRP CB C 29.102 0.04 1 206 46 46 TRP N N 120.715 0.017 1 207 47 47 ARG H H 7.725 0.0 1 208 47 47 ARG C C 176.923 0.006 1 209 47 47 ARG CA C 57.209 0.021 1 210 47 47 ARG CB C 30.464 0.003 1 211 47 47 ARG N N 121.113 0.032 1 212 48 48 GLU H H 8.172 0.001 1 213 48 48 GLU C C 177.404 0.001 1 214 48 48 GLU CA C 57.591 0.085 1 215 48 48 GLU CB C 30.041 0.068 1 216 48 48 GLU N N 121.079 0.018 1 217 49 49 GLU H H 8.394 0.001 1 218 49 49 GLU C C 177.402 0.047 1 219 49 49 GLU CA C 57.608 0.02 1 220 49 49 GLU CB C 29.898 0.04 1 221 49 49 GLU N N 120.911 0.011 1 222 50 50 LEU H H 8.055 0.002 1 223 50 50 LEU C C 178.186 0.016 1 224 50 50 LEU CA C 56.062 0.051 1 225 50 50 LEU CB C 42.011 0.008 1 226 50 50 LEU N N 121.297 0.038 1 227 51 51 SER H H 8.047 0.005 1 228 51 51 SER C C 175.020 0.1 1 229 51 51 SER CA C 59.630 0.1 1 230 51 51 SER CB C 63.387 0.1 1 231 51 51 SER N N 114.722 0.042 1 232 52 52 HIS C C 175.242 0.1 1 233 52 52 HIS CA C 56.374 0.1 1 234 52 52 HIS CB C 29.734 0.056 1 235 53 53 MET H H 7.962 0.003 1 236 53 53 MET C C 176.035 0.1 1 237 53 53 MET CA C 56.015 0.1 1 238 53 53 MET CB C 32.939 0.001 1 239 53 53 MET CG C 32.044 0.1 1 240 53 53 MET N N 119.802 0.011 1 241 54 54 LYS H H 8.200 0.004 1 242 54 54 LYS C C 176.037 0.1 1 243 54 54 LYS CA C 56.244 0.1 1 244 54 54 LYS CB C 32.955 0.1 1 245 54 54 LYS N N 121.637 0.009 1 246 55 55 ARG H H 8.183 0.004 1 247 55 55 ARG C C 175.753 0.001 1 248 55 55 ARG CA C 55.621 0.002 1 249 55 55 ARG CB C 31.077 0.015 1 250 55 55 ARG N N 121.619 0.018 1 251 56 56 LEU H H 8.276 0.001 1 252 56 56 LEU C C 174.637 0.1 1 253 56 56 LEU CB C 41.690 0.1 1 254 56 56 LEU N N 124.981 0.017 1 255 58 58 PRO C C 176.523 0.009 1 256 58 58 PRO CA C 62.879 0.009 1 257 58 58 PRO CB C 32.017 0.007 1 258 59 59 VAL H H 8.104 0.002 1 259 59 59 VAL C C 175.809 0.006 1 260 59 59 VAL CA C 62.148 0.015 1 261 59 59 VAL CB C 32.811 0.056 1 262 59 59 VAL N N 120.238 0.027 1 263 60 60 LEU H H 8.340 0.0 1 264 60 60 LEU C C 174.946 0.1 1 265 60 60 LEU CA C 52.554 0.1 1 266 60 60 LEU CB C 41.990 0.1 1 267 60 60 LEU N N 127.638 0.012 1 268 61 61 PRO C C 177.482 0.0 1 269 61 61 PRO CA C 63.314 0.017 1 270 61 61 PRO CB C 32.049 0.013 1 271 62 62 GLY H H 8.498 0.001 1 272 62 62 GLY C C 174.331 0.002 1 273 62 62 GLY CA C 45.200 0.013 1 274 62 62 GLY N N 109.280 0.015 1 275 63 63 ARG H H 8.235 0.001 1 276 63 63 ARG C C 176.825 0.1 1 277 63 63 ARG CA C 57.996 0.1 1 278 63 63 ARG CB C 30.497 0.1 1 279 63 63 ARG N N 120.467 0.007 1 280 64 64 PRO C C 176.588 0.012 1 281 64 64 PRO CA C 63.357 0.024 1 282 64 64 PRO CB C 31.952 0.023 1 283 65 65 TYR H H 8.078 0.002 1 284 65 65 TYR C C 175.387 0.011 1 285 65 65 TYR CA C 57.867 0.015 1 286 65 65 TYR CB C 38.670 0.1 1 287 65 65 TYR N N 119.478 0.018 1 288 66 66 ASP H H 8.074 0.001 1 289 66 66 ASP C C 176.126 0.014 1 290 66 66 ASP CA C 54.271 0.002 1 291 66 66 ASP CB C 41.218 0.084 1 292 66 66 ASP N N 121.939 0.028 1 293 67 67 LEU H H 8.067 0.001 1 294 67 67 LEU C C 177.482 0.008 1 295 67 67 LEU CA C 55.761 0.011 1 296 67 67 LEU CB C 42.240 0.088 1 297 67 67 LEU N N 123.215 0.024 1 298 68 68 ALA H H 8.199 0.001 1 299 68 68 ALA C C 177.778 0.003 1 300 68 68 ALA CA C 52.904 0.001 1 301 68 68 ALA CB C 18.935 0.0 1 302 68 68 ALA N N 123.631 0.01 1 303 69 69 ALA H H 7.963 0.003 1 304 69 69 ALA C C 177.658 0.013 1 305 69 69 ALA CA C 52.651 0.008 1 306 69 69 ALA CB C 19.174 0.001 1 307 69 69 ALA N N 122.297 0.014 1 308 70 70 ALA H H 8.104 0.001 1 309 70 70 ALA C C 177.889 0.001 1 310 70 70 ALA CA C 52.698 0.03 1 311 70 70 ALA CB C 19.283 0.049 1 312 70 70 ALA N N 122.437 0.013 1 313 71 71 THR H H 8.093 0.001 1 314 71 71 THR C C 174.459 0.004 1 315 71 71 THR CA C 62.028 0.026 1 316 71 71 THR CB C 69.875 0.008 1 317 71 71 THR N N 112.942 0.006 1 318 72 72 VAL H H 8.052 0.001 1 319 72 72 VAL C C 175.776 0.004 1 320 72 72 VAL CA C 62.134 0.029 1 321 72 72 VAL CB C 32.873 0.017 1 322 72 72 VAL N N 122.191 0.008 1 323 73 73 ALA H H 8.379 0.001 1 324 73 73 ALA C C 177.908 0.016 1 325 73 73 ALA CA C 52.690 0.015 1 326 73 73 ALA CB C 19.294 0.037 1 327 73 73 ALA N N 127.666 0.018 1 328 74 74 THR H H 8.041 0.001 1 329 74 74 THR C C 174.463 0.0 1 330 74 74 THR CA C 62.043 0.021 1 331 74 74 THR CB C 69.793 0.003 1 332 74 74 THR N N 113.413 0.031 1 333 75 75 ASP H H 8.323 0.001 1 334 75 75 ASP C C 176.474 0.008 1 335 75 75 ASP CA C 54.495 0.033 1 336 75 75 ASP CB C 40.942 0.004 1 337 75 75 ASP N N 122.243 0.043 1 338 76 76 LEU H H 8.170 0.001 1 339 76 76 LEU C C 178.004 0.007 1 340 76 76 LEU CA C 55.785 0.015 1 341 76 76 LEU CB C 42.345 0.007 1 342 76 76 LEU N N 122.150 0.018 1 343 77 77 GLU H H 8.353 0.001 1 344 77 77 GLU C C 176.993 0.012 1 345 77 77 GLU CA C 57.078 0.042 1 346 77 77 GLU CB C 30.024 0.009 1 347 77 77 GLU N N 120.607 0.017 1 348 78 78 SER H H 8.237 0.0 1 349 78 78 SER C C 175.341 0.009 1 350 78 78 SER CA C 58.737 0.027 1 351 78 78 SER CB C 63.714 0.007 1 352 78 78 SER N N 115.992 0.034 1 353 79 79 GLY H H 8.369 0.001 1 354 79 79 GLY C C 174.790 0.013 1 355 79 79 GLY CA C 45.581 0.008 1 356 79 79 GLY N N 110.579 0.009 1 357 80 80 GLY H H 8.226 0.0 1 358 80 80 GLY C C 174.119 0.005 1 359 80 80 GLY CA C 45.291 0.045 1 360 80 80 GLY N N 108.637 0.011 1 361 81 81 ALA H H 8.277 0.0 1 362 81 81 ALA C C 178.429 0.004 1 363 81 81 ALA CA C 52.862 0.006 1 364 81 81 ALA CB C 19.219 0.024 1 365 81 81 ALA N N 123.732 0.009 1 366 82 82 GLY H H 8.406 0.0 1 367 82 82 GLY C C 174.104 0.004 1 368 82 82 GLY CA C 45.361 0.016 1 369 82 82 GLY N N 107.988 0.024 1 370 83 83 ALA H H 8.062 0.001 1 371 83 83 ALA C C 177.743 0.004 1 372 83 83 ALA CA C 52.642 0.045 1 373 83 83 ALA CB C 19.317 0.013 1 374 83 83 ALA N N 123.597 0.043 1 375 84 84 ALA H H 8.296 0.001 1 376 84 84 ALA C C 177.845 0.012 1 377 84 84 ALA CA C 52.656 0.006 1 378 84 84 ALA CB C 19.045 0.027 1 379 84 84 ALA N N 122.952 0.023 1 380 85 85 CYS H H 8.283 0.001 1 381 85 85 CYS C C 175.155 0.011 1 382 85 85 CYS CA C 58.469 0.044 1 383 85 85 CYS CB C 28.128 0.078 1 384 85 85 CYS N N 117.901 0.033 1 385 86 86 GLY H H 8.447 0.001 1 386 86 86 GLY C C 174.570 0.005 1 387 86 86 GLY CA C 45.502 0.012 1 388 86 86 GLY N N 111.074 0.014 1 389 87 87 GLY H H 8.284 0.001 1 390 87 87 GLY C C 174.274 0.01 1 391 87 87 GLY CA C 45.314 0.033 1 392 87 87 GLY N N 108.779 0.015 1 393 88 88 SER H H 8.261 0.001 1 394 88 88 SER C C 174.307 0.014 1 395 88 88 SER CA C 58.333 0.02 1 396 88 88 SER CB C 63.920 0.012 1 397 88 88 SER N N 115.459 0.039 1 398 89 89 ASN H H 8.508 0.001 1 399 89 89 ASN C C 174.834 0.008 1 400 89 89 ASN CA C 53.447 0.055 1 401 89 89 ASN CB C 38.683 0.028 1 402 89 89 ASN N N 120.527 0.025 1 403 90 90 LEU H H 8.093 0.002 1 404 90 90 LEU HA H 3.960 0.05 1 405 90 90 LEU C C 176.592 0.006 1 406 90 90 LEU CA C 54.873 0.003 1 407 90 90 LEU CB C 42.489 0.021 1 408 90 90 LEU CG C 26.894 0.1 1 409 90 90 LEU CD1 C 23.347 0.1 2 410 90 90 LEU CD2 C 25.006 0.1 2 411 90 90 LEU N N 121.923 0.018 1 412 91 91 ALA H H 8.146 0.001 1 413 91 91 ALA C C 175.167 0.1 1 414 91 91 ALA CA C 50.436 0.1 1 415 91 91 ALA CB C 18.323 0.1 1 416 91 91 ALA N N 125.954 0.039 1 417 92 92 PRO C C 176.638 0.007 1 418 92 92 PRO CA C 62.707 0.016 1 419 92 92 PRO CB C 32.008 0.001 1 420 93 93 LEU H H 8.276 0.0 1 421 93 93 LEU C C 175.344 0.1 1 422 93 93 LEU CA C 53.023 0.1 1 423 93 93 LEU CB C 41.773 0.1 1 424 93 93 LEU N N 123.599 0.013 1 425 94 94 PRO C C 176.602 0.015 1 426 94 94 PRO CA C 62.944 0.017 1 427 94 94 PRO CB C 32.050 0.01 1 428 95 95 ARG H H 8.374 0.001 1 429 95 95 ARG C C 176.319 0.013 1 430 95 95 ARG CA C 56.034 0.019 1 431 95 95 ARG CB C 31.002 0.024 1 432 95 95 ARG N N 121.712 0.007 1 433 96 96 ARG H H 8.514 0.001 1 434 96 96 ARG C C 176.421 0.02 1 435 96 96 ARG CA C 56.140 0.035 1 436 96 96 ARG CB C 30.919 0.019 1 437 96 96 ARG N N 123.229 0.024 1 438 97 97 GLU H H 8.706 0.001 1 439 97 97 GLU C C 176.680 0.025 1 440 97 97 GLU CA C 57.197 0.012 1 441 97 97 GLU CB C 30.033 0.064 1 442 97 97 GLU N N 122.132 0.02 1 443 98 98 THR H H 7.995 0.004 1 444 98 98 THR C C 174.485 0.003 1 445 98 98 THR CA C 61.862 0.033 1 446 98 98 THR CB C 69.741 0.019 1 447 98 98 THR N N 113.075 0.047 1 448 99 99 GLU H H 8.345 0.002 1 449 99 99 GLU C C 176.267 0.004 1 450 99 99 GLU CA C 56.757 0.003 1 451 99 99 GLU CB C 30.236 0.001 1 452 99 99 GLU N N 122.556 0.036 1 453 100 100 GLU H H 8.290 0.002 1 454 100 100 GLU C C 176.110 0.013 1 455 100 100 GLU CA C 56.779 0.044 1 456 100 100 GLU CB C 30.383 0.019 1 457 100 100 GLU N N 121.217 0.038 1 458 101 101 PHE H H 8.229 0.002 1 459 101 101 PHE C C 175.408 0.008 1 460 101 101 PHE CA C 57.810 0.078 1 461 101 101 PHE CB C 39.467 0.003 1 462 101 101 PHE N N 120.583 0.041 1 463 102 102 ASN H H 8.267 0.002 1 464 102 102 ASN C C 174.811 0.002 1 465 102 102 ASN CA C 53.426 0.048 1 466 102 102 ASN CB C 39.259 0.014 1 467 102 102 ASN N N 120.530 0.039 1 468 103 103 ASP H H 8.280 0.001 1 469 103 103 ASP C C 176.221 0.009 1 470 103 103 ASP CA C 54.795 0.007 1 471 103 103 ASP CB C 40.980 0.028 1 472 103 103 ASP N N 120.800 0.071 1 473 104 104 LEU H H 8.017 0.001 1 474 104 104 LEU C C 177.401 0.012 1 475 104 104 LEU CA C 55.451 0.035 1 476 104 104 LEU CB C 42.059 0.013 1 477 104 104 LEU N N 120.965 0.011 1 478 105 105 LEU H H 7.970 0.001 1 479 105 105 LEU C C 177.030 0.024 1 480 105 105 LEU CA C 55.410 0.058 1 481 105 105 LEU CB C 42.435 0.057 1 482 105 105 LEU CD1 C 23.486 0.1 2 483 105 105 LEU CD2 C 25.105 0.1 2 484 105 105 LEU N N 121.369 0.041 1 485 106 106 ASP H H 8.164 0.001 1 486 106 106 ASP C C 176.499 0.003 1 487 106 106 ASP CA C 54.267 0.036 1 488 106 106 ASP CB C 41.055 0.014 1 489 106 106 ASP N N 120.786 0.025 1 490 107 107 LEU H H 8.102 0.002 1 491 107 107 LEU C C 177.663 0.004 1 492 107 107 LEU CA C 56.360 0.017 1 493 107 107 LEU CB C 42.079 0.007 1 494 107 107 LEU N N 122.536 0.029 1 495 108 108 ASP H H 8.252 0.001 1 496 108 108 ASP C C 177.115 0.015 1 497 108 108 ASP CA C 55.840 0.014 1 498 108 108 ASP CB C 40.847 0.007 1 499 108 108 ASP N N 119.141 0.015 1 500 109 109 PHE H H 7.941 0.002 1 501 109 109 PHE C C 176.564 0.005 1 502 109 109 PHE CA C 59.265 0.035 1 503 109 109 PHE CB C 39.367 0.007 1 504 109 109 PHE N N 120.237 0.046 1 505 110 110 ILE H H 7.945 0.001 1 506 110 110 ILE C C 177.354 0.007 1 507 110 110 ILE CA C 62.554 0.023 1 508 110 110 ILE CB C 38.468 0.05 1 509 110 110 ILE N N 121.161 0.032 1 510 111 111 LEU H H 8.236 0.002 1 511 111 111 LEU C C 178.288 0.028 1 512 111 111 LEU CA C 56.197 0.063 1 513 111 111 LEU CB C 41.955 0.027 1 514 111 111 LEU N N 123.007 0.053 1 515 112 112 SER H H 8.097 0.004 1 516 112 112 SER C C 174.891 0.041 1 517 112 112 SER CA C 59.327 0.062 1 518 112 112 SER CB C 63.556 0.023 1 519 112 112 SER N N 115.283 0.022 1 520 113 113 ASN H H 8.131 0.003 1 521 113 113 ASN C C 175.396 0.023 1 522 113 113 ASN CA C 53.836 0.029 1 523 113 113 ASN CB C 39.024 0.043 1 524 113 113 ASN N N 120.077 0.036 1 525 114 114 SER H H 8.081 0.002 1 526 114 114 SER C C 174.530 0.025 1 527 114 114 SER CA C 59.096 0.044 1 528 114 114 SER CB C 63.628 0.009 1 529 114 114 SER N N 115.344 0.054 1 530 115 115 LEU H H 8.081 0.001 1 531 115 115 LEU C C 177.556 0.002 1 532 115 115 LEU CA C 55.456 0.029 1 533 115 115 LEU CB C 42.307 0.039 1 534 115 115 LEU N N 122.785 0.041 1 535 116 116 THR H H 7.930 0.001 1 536 116 116 THR C C 173.980 0.008 1 537 116 116 THR CA C 61.836 0.013 1 538 116 116 THR CB C 69.722 0.023 1 539 116 116 THR N N 113.260 0.035 1 540 117 117 HIS H H 8.235 0.001 1 541 117 117 HIS C C 171.948 0.1 1 542 117 117 HIS CA C 53.470 0.1 1 543 117 117 HIS CB C 29.151 0.1 1 544 117 117 HIS N N 121.293 0.041 1 545 119 119 PRO C C 177.034 0.004 1 546 119 119 PRO CA C 63.185 0.017 1 547 119 119 PRO CB C 32.007 0.1 1 548 120 120 GLU H H 8.646 0.0 1 549 120 120 GLU C C 176.619 0.012 1 550 120 120 GLU CA C 56.811 0.044 1 551 120 120 GLU CB C 30.236 0.018 1 552 120 120 GLU N N 120.920 0.028 1 553 121 121 SER H H 8.327 0.001 1 554 121 121 SER C C 174.459 0.008 1 555 121 121 SER CA C 58.270 0.013 1 556 121 121 SER CB C 63.811 0.006 1 557 121 121 SER N N 116.696 0.008 1 558 122 122 VAL H H 8.120 0.002 1 559 122 122 VAL C C 175.883 0.004 1 560 122 122 VAL CA C 62.169 0.018 1 561 122 122 VAL CB C 32.755 0.013 1 562 122 122 VAL N N 121.929 0.022 1 563 123 123 ALA H H 8.318 0.001 1 564 123 123 ALA C C 177.408 0.004 1 565 123 123 ALA CA C 52.503 0.007 1 566 123 123 ALA CB C 19.208 0.002 1 567 123 123 ALA N N 127.637 0.013 1 568 124 124 ALA H H 8.263 0.001 1 569 124 124 ALA C C 177.933 0.009 1 570 124 124 ALA CA C 52.504 0.013 1 571 124 124 ALA CB C 19.269 0.008 1 572 124 124 ALA N N 123.437 0.041 1 573 125 125 THR H H 8.130 0.001 1 574 125 125 THR C C 174.610 0.002 1 575 125 125 THR CA C 61.921 0.009 1 576 125 125 THR CB C 69.904 0.002 1 577 125 125 THR N N 113.880 0.02 1 578 126 126 VAL H H 8.178 0.002 1 579 126 126 VAL C C 176.139 0.006 1 580 126 126 VAL CA C 62.186 0.065 1 581 126 126 VAL CB C 32.868 0.009 1 582 126 126 VAL N N 122.657 0.043 1 583 127 127 SER H H 8.438 0.001 1 584 127 127 SER C C 174.671 0.004 1 585 127 127 SER CA C 58.199 0.005 1 586 127 127 SER CB C 63.847 0.015 1 587 127 127 SER N N 119.719 0.041 1 588 128 128 SER H H 8.425 0.001 1 589 128 128 SER C C 174.624 0.024 1 590 128 128 SER CA C 58.351 0.03 1 591 128 128 SER CB C 63.819 0.1 1 592 128 128 SER N N 118.312 0.014 1 593 129 129 SER H H 8.345 0.001 1 594 129 129 SER C C 174.166 0.02 1 595 129 129 SER CA C 58.336 0.007 1 596 129 129 SER CB C 63.867 0.024 1 597 129 129 SER N N 117.731 0.061 1 598 130 130 ALA H H 8.280 0.001 1 599 130 130 ALA C C 177.580 0.011 1 600 130 130 ALA CA C 52.610 0.02 1 601 130 130 ALA CB C 19.385 0.033 1 602 130 130 ALA N N 125.986 0.019 1 603 131 131 SER H H 8.235 0.002 1 604 131 131 SER C C 173.228 0.01 1 605 131 131 SER CA C 58.189 0.032 1 606 131 131 SER CB C 64.001 0.023 1 607 131 131 SER N N 115.517 0.013 1 608 132 132 ALA H H 7.945 0.001 1 609 132 132 ALA C C 182.434 0.1 1 610 132 132 ALA CA C 53.921 0.1 1 611 132 132 ALA CB C 20.235 0.1 1 612 132 132 ALA N N 131.504 0.014 1 stop_ save_