data_17724 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Micelle-bound KSR1 CA1CA1a ; _BMRB_accession_number 17724 _BMRB_flat_file_name bmr17724.str _Entry_type original _Submission_date 2011-06-21 _Accession_date 2011-06-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'KSR1 CA1CA1a domain bound to SDS micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koveal Dorothy . . 2 Page Rebecca . . 3 Peti Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 "13C chemical shifts" 281 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17045 'KSR1 CA1 monomer' 17725 'KSR1 CA1-CA1a domain' 18740 'LMPG micelle-bound CC-SAM' stop_ _Original_release_date 2013-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A CC-SAM, for coiled coil-sterile alpha motif, domain targets the scaffold KSR-1 to specific sites in the plasma membrane' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23250398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koveal Dorothy . . 2 Schuh-Nuhfer Natasha . . 3 Ritt Daniel . . 4 Page Rebecca . . 5 Morrison Deborah K. . 6 Peti Wolfgang . . stop_ _Journal_abbreviation 'Sci. Signal' _Journal_volume 5 _Journal_issue 255 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first ra94 _Page_last ra94 _Year 2012 _Details . loop_ _Keyword CC-SAM ERK KSR Micelle SAM stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KSR1 CA1-CA1a domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KSR1 CA1-CA1a domain' $KSR1 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_KSR1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KSR1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; GHMDGGAGAAVSRALQQCGQ LQKLIDISIGSLRGLRTKCS VSNDLTQQEIRTLEAKLVKY ICKQQQSKLSVTPSDRTAEL NSYPRFSDWLYIFNVRPEVV QEIPQELTLDALLEMDEAKA KEMLRRWGASTEECSRLQQA LTCLRKVTG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 GLY 2 23 HIS 3 24 MET 4 25 ASP 5 26 GLY 6 27 GLY 7 28 ALA 8 29 GLY 9 30 ALA 10 31 ALA 11 32 VAL 12 33 SER 13 34 ARG 14 35 ALA 15 36 LEU 16 37 GLN 17 38 GLN 18 39 CYS 19 40 GLY 20 41 GLN 21 42 LEU 22 43 GLN 23 44 LYS 24 45 LEU 25 46 ILE 26 47 ASP 27 48 ILE 28 49 SER 29 50 ILE 30 51 GLY 31 52 SER 32 53 LEU 33 54 ARG 34 55 GLY 35 56 LEU 36 57 ARG 37 58 THR 38 59 LYS 39 60 CYS 40 61 SER 41 62 VAL 42 63 SER 43 64 ASN 44 65 ASP 45 66 LEU 46 67 THR 47 68 GLN 48 69 GLN 49 70 GLU 50 71 ILE 51 72 ARG 52 73 THR 53 74 LEU 54 75 GLU 55 76 ALA 56 77 LYS 57 78 LEU 58 79 VAL 59 80 LYS 60 81 TYR 61 82 ILE 62 83 CYS 63 84 LYS 64 85 GLN 65 86 GLN 66 87 GLN 67 88 SER 68 89 LYS 69 90 LEU 70 91 SER 71 92 VAL 72 93 THR 73 94 PRO 74 95 SER 75 96 ASP 76 97 ARG 77 98 THR 78 99 ALA 79 100 GLU 80 101 LEU 81 102 ASN 82 103 SER 83 104 TYR 84 105 PRO 85 106 ARG 86 107 PHE 87 108 SER 88 109 ASP 89 110 TRP 90 111 LEU 91 112 TYR 92 113 ILE 93 114 PHE 94 115 ASN 95 116 VAL 96 117 ARG 97 118 PRO 98 119 GLU 99 120 VAL 100 121 VAL 101 122 GLN 102 123 GLU 103 124 ILE 104 125 PRO 105 126 GLN 106 127 GLU 107 128 LEU 108 129 THR 109 130 LEU 110 131 ASP 111 132 ALA 112 133 LEU 113 134 LEU 114 135 GLU 115 136 MET 116 137 ASP 117 138 GLU 118 139 ALA 119 140 LYS 120 141 ALA 121 142 LYS 122 143 GLU 123 144 MET 124 145 LEU 125 146 ARG 126 147 ARG 127 148 TRP 128 149 GLY 129 150 ALA 130 151 SER 131 152 THR 132 153 GLU 133 154 GLU 134 155 CYS 135 156 SER 136 157 ARG 137 158 LEU 138 159 GLN 139 160 GLN 140 161 ALA 141 162 LEU 142 163 THR 143 164 CYS 144 165 LEU 145 166 ARG 146 167 LYS 147 168 VAL 148 169 THR 149 170 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17045 KSR1_CA1 100.00 149 100.00 100.00 1.05e-103 BMRB 17725 KSR1_CA1-CA1a 97.99 172 100.00 100.00 1.23e-100 BMRB 18740 KSR1_CC-SAM 100.00 149 100.00 100.00 1.05e-103 PDB 2LPE "Solution Nmr Structure Of The Ksr1 Ca1-Ca1a Domain" 100.00 149 100.00 100.00 1.05e-103 EMBL CAA57288 "hb [Mus musculus]" 81.88 426 100.00 100.00 9.01e-80 GB AAC52382 "protein kinase related to Raf protein kinases; Method: conceptual translation supplied by author [Mus musculus]" 97.99 873 100.00 100.00 7.54e-93 GB AAI68386 "Kinase suppressor of ras 1 [synthetic construct]" 97.99 873 100.00 100.00 7.54e-93 GB ABK42251 "Ksr1 [synthetic construct]" 97.99 873 100.00 100.00 7.54e-93 REF NP_038599 "kinase suppressor of Ras 1 [Mus musculus]" 97.99 873 100.00 100.00 7.54e-93 REF XP_006246986 "PREDICTED: kinase suppressor of Ras 1 isoform X4 [Rattus norvegicus]" 97.99 915 97.26 98.63 3.31e-90 REF XP_006246988 "PREDICTED: kinase suppressor of Ras 1 isoform X7 [Rattus norvegicus]" 97.99 888 97.26 98.63 1.60e-90 REF XP_006246989 "PREDICTED: kinase suppressor of Ras 1 isoform X6 [Rattus norvegicus]" 97.99 874 97.26 98.63 1.47e-90 REF XP_006532397 "PREDICTED: kinase suppressor of Ras 1 isoform X4 [Mus musculus]" 97.99 887 100.00 100.00 8.42e-93 SP Q61097 "RecName: Full=Kinase suppressor of Ras 1; Short=mKSR1; AltName: Full=Protein Hb" 97.99 873 100.00 100.00 7.54e-93 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KSR1 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $KSR1 'recombinant technology' . Escherichia coli . pJexpress411 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 $KSR1 0.55 mM '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' SDS 82 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KSR1 0.55 mM '[U-15N; U-2H]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' SDS 82 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Cara _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KSR1 CA1-CA1a domain' _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 23 2 HIS CA C 56.399 0.2 1 2 23 2 HIS CB C 28.896 0.2 1 3 24 3 MET H H 8.340 0.01 1 4 24 3 MET CA C 55.366 0.2 1 5 24 3 MET CB C 31.319 0.2 1 6 24 3 MET N N 118.731 0.05 1 7 25 4 ASP H H 8.114 0.01 1 8 25 4 ASP CA C 54.466 0.2 1 9 25 4 ASP CB C 40.441 0.2 1 10 25 4 ASP N N 120.798 0.05 1 11 26 5 GLY H H 8.191 0.01 1 12 26 5 GLY CA C 45.121 0.2 1 13 26 5 GLY N N 109.675 0.05 1 14 27 6 GLY H H 8.163 0.01 1 15 27 6 GLY CA C 45.359 0.2 1 16 27 6 GLY N N 109.197 0.05 1 17 28 7 ALA H H 8.386 0.01 1 18 28 7 ALA CA C 54.387 0.2 1 19 28 7 ALA CB C 17.988 0.2 1 20 28 7 ALA N N 124.302 0.05 1 21 29 8 GLY H H 8.376 0.01 1 22 29 8 GLY CA C 46.789 0.2 1 23 29 8 GLY N N 105.921 0.05 1 24 30 9 ALA H H 7.860 0.01 1 25 30 9 ALA CA C 54.254 0.2 1 26 30 9 ALA CB C 17.541 0.2 1 27 30 9 ALA N N 124.228 0.05 1 28 31 10 ALA H H 7.867 0.01 1 29 31 10 ALA CA C 54.784 0.2 1 30 31 10 ALA CB C 17.714 0.2 1 31 31 10 ALA N N 121.676 0.05 1 32 32 11 VAL H H 8.109 0.01 1 33 32 11 VAL CA C 66.247 0.2 1 34 32 11 VAL CB C 30.682 0.2 1 35 32 11 VAL N N 117.947 0.05 1 36 33 12 SER H H 8.079 0.01 1 37 33 12 SER CA C 61.640 0.2 1 38 33 12 SER CB C 62.320 0.2 1 39 33 12 SER N N 114.106 0.05 1 40 34 13 ARG H H 7.851 0.01 1 41 34 13 ARG CA C 58.861 0.2 1 42 34 13 ARG CB C 29.087 0.2 1 43 34 13 ARG N N 120.750 0.05 1 44 35 14 ALA H H 7.990 0.01 1 45 35 14 ALA CA C 54.784 0.2 1 46 35 14 ALA CB C 17.541 0.2 1 47 35 14 ALA N N 122.331 0.05 1 48 36 15 LEU H H 8.272 0.01 1 49 36 15 LEU CA C 57.272 0.2 1 50 36 15 LEU CB C 40.568 0.2 1 51 36 15 LEU N N 117.148 0.05 1 52 37 16 GLN H H 7.804 0.01 1 53 37 16 GLN CA C 57.696 0.2 1 54 37 16 GLN CB C 28.066 0.2 1 55 37 16 GLN N N 117.023 0.05 1 56 38 17 GLN H H 7.822 0.01 1 57 38 17 GLN CA C 56.107 0.2 1 58 38 17 GLN CB C 28.451 0.2 1 59 38 17 GLN N N 116.828 0.05 1 60 39 18 CYS H H 7.882 0.01 1 61 39 18 CYS CA C 59.655 0.2 1 62 39 18 CYS CB C 26.737 0.2 1 63 39 18 CYS N N 118.732 0.05 1 64 40 19 GLY H H 8.374 0.01 1 65 40 19 GLY CA C 46.550 0.2 1 66 40 19 GLY N N 111.926 0.05 1 67 41 20 GLN H H 8.194 0.01 1 68 41 20 GLN CA C 57.008 0.2 1 69 41 20 GLN CB C 28.130 0.2 1 70 41 20 GLN N N 119.442 0.05 1 71 42 21 LEU H H 7.760 0.01 1 72 42 21 LEU CA C 56.975 0.2 1 73 42 21 LEU CB C 40.568 0.2 1 74 42 21 LEU N N 120.071 0.05 1 75 43 22 GLN H H 8.028 0.01 1 76 43 22 GLN CA C 58.225 0.2 1 77 43 22 GLN CB C 27.556 0.2 1 78 43 22 GLN N N 117.429 0.05 1 79 44 23 LYS H H 7.634 0.01 1 80 44 23 LYS CA C 58.040 0.2 1 81 44 23 LYS CB C 31.192 0.2 1 82 44 23 LYS N N 117.967 0.05 1 83 45 24 LEU H H 7.649 0.01 1 84 45 24 LEU CA C 56.769 0.2 1 85 45 24 LEU CB C 41.143 0.2 1 86 45 24 LEU N N 118.781 0.05 1 87 47 26 ASP CA C 55.896 0.2 1 88 47 26 ASP CB C 40.377 0.2 1 89 48 27 ILE H H 7.829 0.01 1 90 48 27 ILE CA C 62.223 0.2 1 91 48 27 ILE CB C 37.953 0.2 1 92 48 27 ILE N N 118.842 0.05 1 93 49 28 SER H H 8.002 0.01 1 94 49 28 SER CA C 59.311 0.2 1 95 49 28 SER CB C 63.468 0.2 1 96 49 28 SER N N 118.326 0.05 1 97 50 29 ILE H H 8.380 0.01 1 98 50 29 ILE CA C 63.282 0.2 1 99 50 29 ILE CB C 36.805 0.2 1 100 50 29 ILE N N 122.794 0.05 1 101 51 30 GLY H H 8.250 0.01 1 102 51 30 GLY CA C 46.047 0.2 1 103 51 30 GLY N N 109.504 0.05 1 104 52 31 SER H H 7.984 0.01 1 105 52 31 SER CA C 60.370 0.2 1 106 52 31 SER CB C 63.021 0.2 1 107 52 31 SER N N 117.047 0.05 1 108 53 32 LEU H H 8.007 0.01 1 109 53 32 LEU CA C 56.452 0.2 1 110 53 32 LEU CB C 40.887 0.2 1 111 53 32 LEU N N 121.971 0.05 1 112 54 33 ARG H H 7.832 0.01 1 113 54 33 ARG CA C 58.305 0.2 1 114 54 33 ARG CB C 28.896 0.2 1 115 54 33 ARG N N 117.736 0.05 1 116 55 34 GLY H H 8.224 0.01 1 117 55 34 GLY CA C 45.809 0.2 1 118 55 34 GLY N N 109.461 0.05 1 119 56 35 LEU H H 7.937 0.01 1 120 56 35 LEU CA C 57.458 0.2 1 121 56 35 LEU CB C 41.206 0.2 1 122 56 35 LEU N N 123.114 0.05 1 123 57 36 ARG H H 7.974 0.01 1 124 57 36 ARG CA C 58.543 0.2 1 125 57 36 ARG CB C 28.959 0.2 1 126 57 36 ARG N N 118.290 0.05 1 127 58 37 THR H H 7.726 0.01 1 128 58 37 THR CA C 63.679 0.2 1 129 58 37 THR CB C 68.762 0.2 1 130 58 37 THR N N 111.475 0.05 1 131 59 38 LYS H H 7.780 0.01 1 132 59 38 LYS CA C 57.193 0.2 1 133 59 38 LYS CB C 32.149 0.2 1 134 59 38 LYS N N 121.452 0.05 1 135 60 39 CYS H H 7.763 0.01 1 136 60 39 CYS CA C 58.914 0.2 1 137 60 39 CYS CB C 27.811 0.2 1 138 60 39 CYS N N 117.072 0.05 1 139 61 40 SER H H 8.080 0.01 1 140 61 40 SER CA C 58.225 0.2 1 141 61 40 SER CB C 63.532 0.2 1 142 61 40 SER N N 117.339 0.05 1 143 62 41 VAL H H 7.843 0.01 1 144 62 41 VAL CA C 62.329 0.2 1 145 62 41 VAL CB C 31.638 0.2 1 146 62 41 VAL N N 120.716 0.05 1 147 63 42 SER H H 8.056 0.01 1 148 63 42 SER CA C 58.278 0.2 1 149 63 42 SER CB C 63.340 0.2 1 150 63 42 SER N N 117.378 0.05 1 151 64 43 ASN H H 8.082 0.01 1 152 64 43 ASN CA C 53.539 0.2 1 153 64 43 ASN CB C 38.910 0.2 1 154 64 43 ASN N N 120.623 0.05 1 155 65 44 ASP H H 8.260 0.01 1 156 65 44 ASP CA C 54.572 0.2 1 157 65 44 ASP CB C 40.441 0.2 1 158 65 44 ASP N N 120.534 0.05 1 159 66 45 LEU H H 7.904 0.01 1 160 66 45 LEU CA C 55.604 0.2 1 161 66 45 LEU CB C 41.589 0.2 1 162 66 45 LEU N N 121.945 0.05 1 163 67 46 THR H H 8.222 0.01 1 164 67 46 THR CA C 61.588 0.2 1 165 67 46 THR CB C 70.293 0.2 1 166 67 46 THR N N 113.565 0.05 1 167 68 47 GLN H H 8.469 0.01 1 168 68 47 GLN CA C 58.384 0.2 1 169 68 47 GLN CB C 27.875 0.2 1 170 68 47 GLN N N 120.405 0.05 1 171 69 48 GLN H H 8.124 0.01 1 172 69 48 GLN CA C 58.300 0.2 1 173 69 48 GLN CB C 27.702 0.2 1 174 69 48 GLN N N 118.289 0.05 1 175 70 49 GLU CA C 61.773 0.2 1 176 70 49 GLU CB C 37.188 0.2 1 177 71 50 ILE H H 8.413 0.01 1 178 71 50 ILE CA C 64.659 0.2 1 179 71 50 ILE CB C 36.677 0.2 1 180 71 50 ILE N N 119.497 0.05 1 181 72 51 ARG H H 8.226 0.01 1 182 72 51 ARG CA C 58.384 0.2 1 183 72 51 ARG CB C 28.640 0.2 1 184 72 51 ARG N N 119.947 0.05 1 185 73 52 THR H H 7.919 0.01 1 186 73 52 THR CA C 66.326 0.2 1 187 73 52 THR CB C 68.252 0.2 1 188 73 52 THR N N 116.227 0.05 1 189 74 53 LEU H H 7.836 0.01 1 190 74 53 LEU CA C 57.934 0.2 1 191 74 53 LEU CB C 40.696 0.2 1 192 74 53 LEU N N 122.869 0.05 1 193 75 54 GLU H H 8.484 0.01 1 194 75 54 GLU CA C 59.231 0.2 1 195 75 54 GLU CB C 27.365 0.2 1 196 75 54 GLU N N 118.278 0.05 1 197 76 55 ALA CA C 58.411 0.2 1 198 77 56 LYS H H 7.972 0.01 1 199 77 56 LYS CA C 59.311 0.2 1 200 77 56 LYS CB C 31.702 0.2 1 201 77 56 LYS N N 117.790 0.05 1 202 78 57 LEU H H 8.173 0.01 1 203 78 57 LEU CA C 57.934 0.2 1 204 78 57 LEU CB C 40.505 0.2 1 205 78 57 LEU N N 120.772 0.05 1 206 79 58 VAL H H 8.228 0.01 1 207 79 58 VAL CA C 66.912 0.2 1 208 79 58 VAL CB C 30.745 0.2 1 209 79 58 VAL N N 118.454 0.05 1 210 81 60 TYR CA C 58.490 0.2 1 211 82 61 ILE H H 8.130 0.01 1 212 82 61 ILE CA C 64.606 0.2 1 213 82 61 ILE CB C 36.856 0.2 1 214 82 61 ILE N N 120.882 0.05 1 215 83 62 CYS H H 8.375 0.01 1 216 83 62 CYS CA C 63.891 0.2 1 217 83 62 CYS CB C 26.280 0.2 1 218 83 62 CYS N N 117.881 0.05 1 219 84 63 LYS CA C 58.755 0.2 1 220 85 64 GLN H H 8.016 0.01 1 221 85 64 GLN CA C 57.087 0.2 1 222 85 64 GLN CB C 27.684 0.2 1 223 85 64 GLN N N 118.826 0.05 1 224 86 65 GLN H H 8.105 0.01 1 225 86 65 GLN CA C 56.663 0.2 1 226 86 65 GLN CB C 27.237 0.2 1 227 86 65 GLN N N 118.031 0.05 1 228 87 66 GLN H H 8.062 0.01 1 229 87 66 GLN CA C 58.119 0.2 1 230 87 66 GLN CB C 27.620 0.2 1 231 87 66 GLN N N 118.849 0.05 1 232 88 67 SER H H 7.863 0.01 1 233 88 67 SER CA C 59.787 0.2 1 234 88 67 SER CB C 62.844 0.2 1 235 88 67 SER N N 114.036 0.05 1 236 89 68 LYS H H 7.755 0.01 1 237 89 68 LYS CA C 57.087 0.2 1 238 89 68 LYS CB C 32.149 0.2 1 239 89 68 LYS N N 121.401 0.05 1 240 90 69 LEU H H 7.680 0.01 1 241 90 69 LEU CA C 54.969 0.2 1 242 90 69 LEU CB C 41.589 0.2 1 243 90 69 LEU N N 119.666 0.05 1 244 91 70 SER H H 8.070 0.01 1 245 91 70 SER CA C 58.014 0.2 1 246 91 70 SER CB C 63.149 0.2 1 247 91 70 SER N N 115.835 0.05 1 248 92 71 VAL H H 7.704 0.01 1 249 92 71 VAL CA C 61.455 0.2 1 250 92 71 VAL CB C 32.085 0.2 1 251 92 71 VAL N N 120.339 0.05 1 252 93 72 THR H H 8.152 0.01 1 253 93 72 THR CA C 59.073 0.2 1 254 93 72 THR CB C 69.209 0.2 1 255 93 72 THR N N 118.434 0.05 1 256 94 73 PRO CA C 63.785 0.2 1 257 94 73 PRO CB C 31.128 0.2 1 258 95 74 SER H H 8.167 0.01 1 259 95 74 SER CA C 58.755 0.2 1 260 95 74 SER CB C 63.213 0.2 1 261 95 74 SER N N 114.764 0.05 1 262 96 75 ASP H H 8.148 0.01 1 263 96 75 ASP CA C 54.493 0.2 1 264 96 75 ASP CB C 40.313 0.2 1 265 96 75 ASP N N 121.924 0.05 1 266 97 76 ARG H H 8.040 0.01 1 267 97 76 ARG CA C 56.346 0.2 1 268 97 76 ARG CB C 29.553 0.2 1 269 97 76 ARG N N 120.931 0.05 1 270 98 77 THR H H 8.032 0.01 1 271 98 77 THR CA C 62.196 0.2 1 272 98 77 THR CB C 69.081 0.2 1 273 98 77 THR N N 113.468 0.05 1 274 99 78 ALA H H 7.934 0.01 1 275 99 78 ALA CA C 52.639 0.2 1 276 99 78 ALA CB C 18.371 0.2 1 277 99 78 ALA N N 125.401 0.05 1 278 100 79 GLU H H 8.038 0.01 1 279 100 79 GLU CA C 55.975 0.2 1 280 100 79 GLU CB C 29.342 0.2 1 281 100 79 GLU N N 118.776 0.05 1 282 101 80 LEU H H 8.001 0.01 1 283 101 80 LEU CA C 55.790 0.2 1 284 101 80 LEU CB C 40.951 0.2 1 285 101 80 LEU N N 122.313 0.05 1 286 102 81 ASN H H 8.154 0.01 1 287 102 81 ASN CA C 53.672 0.2 1 288 102 81 ASN CB C 38.272 0.2 1 289 102 81 ASN N N 117.188 0.05 1 290 103 82 SER H H 7.837 0.01 1 291 103 82 SER CA C 58.331 0.2 1 292 103 82 SER CB C 63.277 0.2 1 293 103 82 SER N N 114.786 0.05 1 294 104 83 TYR H H 7.801 0.01 1 295 104 83 TYR CA C 55.763 0.2 1 296 104 83 TYR CB C 37.188 0.2 1 297 104 83 TYR N N 121.722 0.05 1 298 105 84 PRO CA C 63.997 0.2 1 299 105 84 PRO CB C 31.064 0.2 1 300 106 85 ARG H H 8.051 0.01 1 301 106 85 ARG CA C 56.743 0.2 1 302 106 85 ARG CB C 29.087 0.2 1 303 106 85 ARG N N 118.186 0.05 1 304 107 86 PHE H H 7.711 0.01 1 305 107 86 PHE CA C 59.761 0.2 1 306 107 86 PHE CB C 38.336 0.2 1 307 107 86 PHE N N 118.624 0.05 1 308 108 87 SER H H 8.056 0.01 1 309 108 87 SER CA C 61.085 0.2 1 310 108 87 SER CB C 62.256 0.2 1 311 108 87 SER N N 112.670 0.05 1 312 109 88 ASP H H 7.832 0.01 1 313 109 88 ASP CA C 56.187 0.2 1 314 109 88 ASP CB C 39.739 0.2 1 315 109 88 ASP N N 121.338 0.05 1 316 110 89 TRP H H 7.864 0.01 1 317 110 89 TRP CA C 58.517 0.2 1 318 110 89 TRP CB C 28.640 0.2 1 319 110 89 TRP N N 120.371 0.05 1 320 111 90 LEU H H 7.696 0.01 1 321 111 90 LEU CA C 57.034 0.2 1 322 111 90 LEU CB C 40.505 0.2 1 323 111 90 LEU N N 118.249 0.05 1 324 112 91 TYR H H 7.635 0.01 1 325 112 91 TYR CA C 59.602 0.2 1 326 112 91 TYR CB C 36.996 0.2 1 327 112 91 TYR N N 117.368 0.05 1 328 113 92 ILE H H 7.462 0.01 1 329 113 92 ILE CA C 62.991 0.2 1 330 113 92 ILE CB C 37.096 0.2 1 331 113 92 ILE N N 119.401 0.05 1 332 114 93 PHE H H 7.586 0.01 1 333 114 93 PHE CA C 58.543 0.2 1 334 114 93 PHE CB C 38.429 0.2 1 335 114 93 PHE N N 117.798 0.05 1 336 115 94 ASN H H 7.972 0.01 1 337 115 94 ASN CA C 53.778 0.2 1 338 115 94 ASN CB C 38.550 0.2 1 339 115 94 ASN N N 117.551 0.05 1 340 116 95 VAL H H 7.660 0.01 1 341 116 95 VAL CA C 61.773 0.2 1 342 116 95 VAL CB C 31.702 0.2 1 343 116 95 VAL N N 118.161 0.05 1 344 117 96 ARG H H 7.915 0.01 1 345 117 96 ARG CA C 53.619 0.2 1 346 117 96 ARG CB C 28.959 0.2 1 347 117 96 ARG N N 123.352 0.05 1 348 118 97 PRO CA C 63.573 0.2 1 349 118 97 PRO CB C 31.128 0.2 1 350 119 98 GLU H H 8.646 0.01 1 351 119 98 GLU CA C 57.775 0.2 1 352 119 98 GLU CB C 28.194 0.2 1 353 119 98 GLU N N 119.079 0.05 1 354 120 99 VAL H H 7.782 0.01 1 355 120 99 VAL CA C 63.335 0.2 1 356 120 99 VAL CB C 31.383 0.2 1 357 120 99 VAL N N 118.610 0.05 1 358 121 100 VAL H H 7.546 0.01 1 359 121 100 VAL CA C 63.176 0.2 1 360 121 100 VAL CB C 30.993 0.2 1 361 121 100 VAL N N 118.547 0.05 1 362 122 101 GLN H H 7.819 0.01 1 363 122 101 GLN CA C 56.478 0.2 1 364 122 101 GLN CB C 28.449 0.2 1 365 122 101 GLN N N 119.557 0.05 1 366 123 102 GLU H H 7.782 0.01 1 367 123 102 GLU CA C 55.446 0.2 1 368 123 102 GLU CB C 29.470 0.2 1 369 123 102 GLU N N 118.222 0.05 1 370 124 103 ILE H H 7.729 0.01 1 371 124 103 ILE CA C 59.867 0.2 1 372 124 103 ILE CB C 37.124 0.2 1 373 124 103 ILE N N 122.154 0.05 1 374 125 104 PRO CA C 63.388 0.2 1 375 125 104 PRO CB C 31.000 0.2 1 376 126 105 GLN H H 8.151 0.01 1 377 126 105 GLN CA C 56.743 0.2 1 378 126 105 GLN CB C 28.577 0.2 1 379 126 105 GLN N N 119.667 0.05 1 380 127 106 GLU H H 8.257 0.01 1 381 127 106 GLU CA C 56.240 0.2 1 382 127 106 GLU CB C 28.810 0.2 1 383 127 106 GLU N N 117.691 0.05 1 384 128 107 LEU H H 7.771 0.01 1 385 128 107 LEU CA C 54.545 0.2 1 386 128 107 LEU CB C 41.398 0.2 1 387 128 107 LEU N N 122.570 0.05 1 388 129 108 THR H H 7.372 0.01 1 389 129 108 THR CA C 59.417 0.2 1 390 129 108 THR CB C 70.995 0.2 1 391 129 108 THR N N 112.902 0.05 1 392 130 109 LEU H H 8.373 0.01 1 393 130 109 LEU CA C 57.008 0.2 1 394 130 109 LEU CB C 40.568 0.2 1 395 130 109 LEU N N 122.191 0.05 1 396 131 110 ASP H H 8.134 0.01 1 397 131 110 ASP CA C 56.584 0.2 1 398 131 110 ASP CB C 39.739 0.2 1 399 131 110 ASP N N 116.938 0.05 1 400 132 111 ALA H H 7.746 0.01 1 401 132 111 ALA CA C 53.910 0.2 1 402 132 111 ALA CB C 17.988 0.2 1 403 132 111 ALA N N 121.072 0.05 1 404 133 112 LEU H H 7.649 0.01 1 405 133 112 LEU CA C 56.769 0.2 1 406 133 112 LEU CB C 41.206 0.2 1 407 133 112 LEU N N 118.052 0.05 1 408 134 113 LEU H H 7.715 0.01 1 409 134 113 LEU CA C 56.002 0.2 1 410 134 113 LEU CB C 40.666 0.2 1 411 134 113 LEU N N 116.557 0.05 1 412 135 114 GLU H H 7.536 0.01 1 413 135 114 GLU CA C 55.763 0.2 1 414 135 114 GLU CB C 28.896 0.2 1 415 135 114 GLU N N 117.354 0.05 1 416 136 115 MET H H 7.532 0.01 1 417 136 115 MET CA C 55.922 0.2 1 418 136 115 MET CB C 32.327 0.2 1 419 136 115 MET N N 120.667 0.05 1 420 137 116 ASP H H 7.944 0.01 1 421 137 116 ASP CA C 53.407 0.2 1 422 137 116 ASP CB C 41.079 0.2 1 423 137 116 ASP N N 121.327 0.05 1 424 138 117 GLU H H 8.647 0.01 1 425 138 117 GLU CA C 58.596 0.2 1 426 138 117 GLU CB C 28.194 0.2 1 427 138 117 GLU N N 123.081 0.05 1 428 139 118 ALA H H 8.062 0.01 1 429 139 118 ALA CA C 54.228 0.2 1 430 139 118 ALA CB C 17.414 0.2 1 431 139 118 ALA N N 122.149 0.05 1 432 140 119 LYS H H 8.002 0.01 1 433 140 119 LYS CA C 58.225 0.2 1 434 140 119 LYS CB C 31.638 0.2 1 435 140 119 LYS N N 120.319 0.05 1 436 141 120 ALA H H 8.110 0.01 1 437 141 120 ALA CA C 54.996 0.2 1 438 141 120 ALA CB C 17.605 0.2 1 439 141 120 ALA N N 121.766 0.05 1 440 142 121 LYS H H 8.027 0.01 1 441 142 121 LYS CA C 59.840 0.2 1 442 142 121 LYS CB C 31.383 0.2 1 443 142 121 LYS N N 116.037 0.05 1 444 143 122 GLU H H 7.725 0.01 1 445 143 122 GLU CA C 58.649 0.2 1 446 143 122 GLU CB C 28.449 0.2 1 447 143 122 GLU N N 118.926 0.05 1 448 144 123 MET H H 7.953 0.01 1 449 144 123 MET CA C 58.225 0.2 1 450 144 123 MET CB C 31.383 0.2 1 451 144 123 MET N N 119.494 0.05 1 452 145 124 LEU H H 7.935 0.01 1 453 145 124 LEU CA C 57.441 0.2 1 454 145 124 LEU CB C 41.270 0.2 1 455 145 124 LEU N N 118.811 0.05 1 456 146 125 ARG H H 8.064 0.01 1 457 146 125 ARG CA C 58.517 0.2 1 458 146 125 ARG CB C 28.959 0.2 1 459 146 125 ARG N N 116.770 0.05 1 460 147 126 ARG H H 7.928 0.01 1 461 147 126 ARG CA C 58.517 0.2 1 462 147 126 ARG CB C 29.101 0.2 1 463 147 126 ARG N N 120.163 0.05 1 464 148 127 TRP H H 8.164 0.01 1 465 148 127 TRP CA C 58.993 0.2 1 466 148 127 TRP CB C 28.513 0.2 1 467 148 127 TRP N N 120.968 0.05 1 468 149 128 GLY H H 8.423 0.01 1 469 149 128 GLY CA C 46.047 0.2 1 470 149 128 GLY N N 107.504 0.05 1 471 150 129 ALA H H 7.779 0.01 1 472 150 129 ALA CA C 52.772 0.2 1 473 150 129 ALA CB C 18.179 0.2 1 474 150 129 ALA N N 122.690 0.05 1 475 151 130 SER H H 7.913 0.01 1 476 151 130 SER CA C 58.543 0.2 1 477 151 130 SER CB C 63.404 0.2 1 478 151 130 SER N N 114.159 0.05 1 479 152 131 THR H H 7.822 0.01 1 480 152 131 THR CA C 62.064 0.2 1 481 152 131 THR CB C 69.081 0.2 1 482 152 131 THR N N 114.363 0.05 1 483 153 132 GLU H H 8.157 0.01 1 484 153 132 GLU CA C 57.272 0.2 1 485 153 132 GLU CB C 29.214 0.2 1 486 153 132 GLU N N 122.157 0.05 1 487 154 133 GLU H H 8.168 0.01 1 488 154 133 GLU CA C 56.452 0.2 1 489 154 133 GLU CB C 29.087 0.2 1 490 154 133 GLU N N 118.735 0.05 1 491 155 134 CYS H H 7.978 0.01 1 492 155 134 CYS CA C 58.146 0.2 1 493 155 134 CYS CB C 26.791 0.2 1 494 155 134 CYS N N 119.592 0.05 1 495 156 135 SER H H 8.287 0.01 1 496 156 135 SER CA C 59.655 0.2 1 497 156 135 SER CB C 63.021 0.2 1 498 156 135 SER N N 119.453 0.05 1 499 157 136 ARG H H 8.465 0.01 1 500 157 136 ARG CA C 58.755 0.2 1 501 157 136 ARG CB C 28.832 0.2 1 502 157 136 ARG N N 122.616 0.05 1 503 158 137 LEU H H 7.744 0.01 1 504 158 137 LEU CA C 57.696 0.2 1 505 158 137 LEU CB C 40.632 0.2 1 506 158 137 LEU N N 119.268 0.05 1 507 159 138 GLN H H 7.951 0.01 1 508 159 138 GLN CA C 58.755 0.2 1 509 159 138 GLN CB C 27.173 0.2 1 510 159 138 GLN N N 117.070 0.05 1 511 160 139 GLN H H 8.121 0.01 1 512 160 139 GLN CA C 58.622 0.2 1 513 160 139 GLN CB C 27.811 0.2 1 514 160 139 GLN N N 120.500 0.05 1 515 161 140 ALA H H 8.210 0.01 1 516 161 140 ALA CA C 55.154 0.2 1 517 161 140 ALA CB C 17.414 0.2 1 518 161 140 ALA N N 122.898 0.05 1 519 162 141 LEU H H 8.275 0.01 1 520 162 141 LEU CA C 57.643 0.2 1 521 162 141 LEU CB C 40.377 0.2 1 522 162 141 LEU N N 117.558 0.05 1 523 163 142 THR H H 8.105 0.01 1 524 163 142 THR CA C 66.432 0.2 1 525 163 142 THR CB C 68.252 0.2 1 526 163 142 THR N N 115.760 0.05 1 527 164 143 CYS H H 7.852 0.01 1 528 164 143 CYS CA C 62.911 0.2 1 529 164 143 CYS CB C 26.408 0.2 1 530 164 143 CYS N N 120.793 0.05 1 531 165 144 LEU H H 8.162 0.01 1 532 165 144 LEU CA C 57.458 0.2 1 533 165 144 LEU CB C 41.015 0.2 1 534 165 144 LEU N N 119.713 0.05 1 535 166 145 ARG H H 8.116 0.01 1 536 166 145 ARG CA C 57.881 0.2 1 537 166 145 ARG CB C 29.087 0.2 1 538 166 145 ARG N N 117.509 0.05 1 539 167 146 LYS H H 7.733 0.01 1 540 167 146 LYS CA C 58.119 0.2 1 541 167 146 LYS CB C 31.511 0.2 1 542 167 146 LYS N N 119.683 0.05 1 543 168 147 VAL H H 7.774 0.01 1 544 168 147 VAL CA C 63.388 0.2 1 545 168 147 VAL CB C 31.447 0.2 1 546 168 147 VAL N N 116.116 0.05 1 547 169 148 THR H H 7.760 0.01 1 548 169 148 THR CA C 61.932 0.2 1 549 169 148 THR CB C 69.591 0.2 1 550 169 148 THR N N 110.771 0.05 1 551 170 149 GLY H H 7.690 0.01 1 552 170 149 GLY CA C 46.100 0.2 1 553 170 149 GLY N N 116.552 0.05 1 stop_ save_