data_18740 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LMPG micelle-bound KSR1 CC-SAM ; _BMRB_accession_number 18740 _BMRB_flat_file_name bmr18740.str _Entry_type original _Submission_date 2012-09-25 _Accession_date 2012-09-25 _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 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" 280 "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' 17724 'KSR1 CA1-CA1a domain (bound to SDS micelles)' 17725 'KSR1 CA1-CA1a domain' 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KSR1 CC-SAM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KSR1 CC-SAM' $KSR1_CC-SAM stop_ _System_molecular_weight . _System_physical_state micelle-bound _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KSR1_CC-SAM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KSR1_CC-SAM _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 2015-08-12 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 1.21e-103 BMRB 17724 KSR1 100.00 149 100.00 100.00 1.21e-103 BMRB 17725 KSR1_CA1-CA1a 97.99 172 100.00 100.00 1.41e-100 PDB 2LPE "Solution Nmr Structure Of The Ksr1 Ca1-Ca1a Domain" 100.00 149 100.00 100.00 1.21e-103 EMBL CAA57288 "hb [Mus musculus]" 81.88 426 100.00 100.00 1.04e-79 GB AAC52382 "protein kinase related to Raf protein kinases; Method: conceptual translation supplied by author [Mus musculus]" 97.99 873 100.00 100.00 8.68e-93 GB AAI68386 "Kinase suppressor of ras 1 [synthetic construct]" 97.99 873 100.00 100.00 8.68e-93 GB ABK42251 "Ksr1 [synthetic construct]" 97.99 873 100.00 100.00 8.68e-93 REF NP_038599 "kinase suppressor of Ras 1 [Mus musculus]" 97.99 873 100.00 100.00 8.68e-93 REF XP_006246986 "PREDICTED: kinase suppressor of Ras 1 isoform X4 [Rattus norvegicus]" 97.99 915 97.26 98.63 3.81e-90 REF XP_006246988 "PREDICTED: kinase suppressor of Ras 1 isoform X7 [Rattus norvegicus]" 97.99 888 97.26 98.63 1.84e-90 REF XP_006246989 "PREDICTED: kinase suppressor of Ras 1 isoform X6 [Rattus norvegicus]" 97.99 874 97.26 98.63 1.70e-90 REF XP_006532397 "PREDICTED: kinase suppressor of Ras 1 isoform X4 [Mus musculus]" 97.99 887 100.00 100.00 9.70e-93 SP Q61097 "RecName: Full=Kinase suppressor of Ras 1; Short=mKSR1; AltName: Full=Protein Hb" 97.99 873 100.00 100.00 8.68e-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_CC-SAM 'House 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_CC-SAM '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_CC-SAM 0.4 mM '[U-99% 13C; U-99% 15N; U-80% 2H]' LMPG 300 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY HSQC' _Sample_label $sample_1 save_ save_3D_TROSY_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCA' _Sample_label $sample_1 save_ save_3D_TROSY_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_TROSY_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TROSY NOESY' _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' 0.42 . 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 TROSY HSQC' '3D TROSY HNCA' '3D TROSY HNCACB' '3D TROSY HN(CO)CA' '3D 1H-15N TROSY NOESY' 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 'KSR1 CC-SAM' _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 56.494 0.625 1 2 23 2 HIS CB C 29.462 0.625 1 3 24 3 MET H H 8.687 0.01 1 4 24 3 MET CA C 55.013 0.625 1 5 24 3 MET CB C 31.776 0.625 1 6 24 3 MET N N 119.800 0.10 1 7 25 4 ASP H H 8.113 0.01 1 8 25 4 ASP CA C 54.392 0.625 1 9 25 4 ASP CB C 40.690 0.625 1 10 25 4 ASP N N 120.781 0.10 1 11 26 5 GLY H H 8.341 0.01 1 12 26 5 GLY CA C 45.165 0.625 1 13 26 5 GLY N N 109.668 0.10 1 14 27 6 GLY H H 8.399 0.01 1 15 27 6 GLY CA C 45.299 0.625 1 16 27 6 GLY N N 109.457 0.10 1 17 28 7 ALA H H 8.730 0.01 1 18 28 7 ALA CA C 54.589 0.625 1 19 28 7 ALA CB C 18.068 0.625 1 20 28 7 ALA N N 125.024 0.10 1 21 29 8 GLY H H 8.656 0.01 1 22 29 8 GLY CA C 46.886 0.625 1 23 29 8 GLY N N 105.683 0.10 1 24 30 9 ALA H H 7.909 0.01 1 25 30 9 ALA CA C 54.166 0.625 1 26 30 9 ALA CB C 17.450 0.625 1 27 30 9 ALA N N 124.643 0.10 1 28 31 10 ALA H H 7.879 0.01 1 29 31 10 ALA CA C 54.597 0.625 1 30 31 10 ALA CB C 17.574 0.625 1 31 31 10 ALA N N 121.583 0.10 1 32 32 11 VAL H H 8.234 0.01 1 33 32 11 VAL CA C 66.215 0.625 1 34 32 11 VAL CB C 30.677 0.625 1 35 32 11 VAL N N 118.518 0.10 1 36 33 12 SER H H 8.121 0.01 1 37 33 12 SER CA C 61.679 0.625 1 38 33 12 SER N N 114.529 0.10 1 39 34 13 ARG H H 8.003 0.01 1 40 34 13 ARG CA C 58.737 0.625 1 41 34 13 ARG CB C 29.132 0.625 1 42 34 13 ARG N N 120.570 0.10 1 43 35 14 ALA H H 7.961 0.01 1 44 35 14 ALA CA C 54.759 0.625 1 45 35 14 ALA CB C 17.512 0.625 1 46 35 14 ALA N N 122.297 0.10 1 47 36 15 LEU H H 8.260 0.01 1 48 36 15 LEU CA C 57.157 0.625 1 49 36 15 LEU CB C 40.566 0.625 1 50 36 15 LEU N N 117.061 0.10 1 51 37 16 GLN H H 7.847 0.01 1 52 37 16 GLN CA C 57.722 0.625 1 53 37 16 GLN CB C 28.081 0.625 1 54 37 16 GLN N N 117.227 0.10 1 55 38 17 GLN H H 7.848 0.01 1 56 38 17 GLN CA C 55.972 0.625 1 57 38 17 GLN CB C 28.453 0.625 1 58 38 17 GLN N N 116.843 0.10 1 59 39 18 CYS H H 7.872 0.01 1 60 39 18 CYS CA C 59.923 0.625 1 61 39 18 CYS CB C 26.598 0.625 1 62 39 18 CYS N N 118.548 0.10 1 63 40 19 GLY H H 8.531 0.01 1 64 40 19 GLY CA C 46.660 0.625 1 65 40 19 GLY N N 112.177 0.10 1 66 41 20 GLN H H 8.376 0.01 1 67 41 20 GLN CA C 57.129 0.625 1 68 41 20 GLN CB C 27.957 0.625 1 69 41 20 GLN N N 119.971 0.10 1 70 42 21 LEU H H 7.888 0.01 1 71 42 21 LEU CA C 57.271 0.625 1 72 42 21 LEU CB C 40.752 0.625 1 73 42 21 LEU N N 120.301 0.10 1 74 43 22 GLN H H 8.163 0.01 1 75 43 22 GLN CA C 58.737 0.625 1 76 43 22 GLN CB C 27.463 0.625 1 77 43 22 GLN N N 118.075 0.10 1 78 44 23 LYS H H 7.727 0.01 1 79 44 23 LYS CA C 58.427 0.625 1 80 44 23 LYS CB C 31.048 0.625 1 81 44 23 LYS N N 118.222 0.10 1 82 45 24 LEU H H 7.680 0.01 1 83 45 24 LEU CA C 57.185 0.625 1 84 45 24 LEU CB C 40.813 0.625 1 85 45 24 LEU N N 118.698 0.10 1 86 46 25 ILE H H 8.168 0.01 1 87 46 25 ILE CA C 64.776 0.625 1 88 46 25 ILE CB C 36.919 0.625 1 89 46 25 ILE N N 121.612 0.10 1 90 47 26 ASP H H 8.310 0.01 1 91 47 26 ASP CA C 57.157 0.625 1 92 47 26 ASP CB C 40.072 0.625 1 93 47 26 ASP N N 120.876 0.10 1 94 48 27 ILE H H 8.245 0.01 1 95 48 27 ILE CA C 63.450 0.625 1 96 48 27 ILE CB C 37.723 0.625 1 97 48 27 ILE N N 119.264 0.10 1 98 49 28 SER H H 8.147 0.01 1 99 49 28 SER CA C 61.982 0.625 1 100 49 28 SER CB C 62.998 0.625 1 101 49 28 SER N N 119.868 0.10 1 102 50 29 ILE H H 8.620 0.01 1 103 50 29 ILE CA C 64.280 0.625 1 104 50 29 ILE CB C 36.610 0.625 1 105 50 29 ILE N N 122.681 0.10 1 106 51 30 GLY H H 8.235 0.01 1 107 51 30 GLY CA C 46.773 0.625 1 108 51 30 GLY N N 107.762 0.10 1 109 52 31 SER H H 8.094 0.01 1 110 52 31 SER CA C 61.390 0.625 1 111 52 31 SER CB C 62.693 0.625 1 112 52 31 SER N N 118.419 0.10 1 113 53 32 LEU H H 8.078 0.01 1 114 53 32 LEU CA C 57.157 0.625 1 115 53 32 LEU CB C 40.813 0.625 1 116 53 32 LEU N N 122.674 0.10 1 117 54 33 ARG H H 8.239 0.01 1 118 54 33 ARG CA C 59.245 0.625 1 119 54 33 ARG CB C 29.132 0.625 1 120 54 33 ARG N N 118.677 0.10 1 121 55 34 GLY H H 8.113 0.01 1 122 55 34 GLY CA C 46.124 0.625 1 123 55 34 GLY N N 107.517 0.10 1 124 56 35 LEU H H 8.016 0.01 1 125 56 35 LEU CA C 57.073 0.625 1 126 56 35 LEU CB C 41.122 0.625 1 127 56 35 LEU N N 122.849 0.10 1 128 57 36 ARG H H 8.130 0.01 1 129 57 36 ARG CA C 58.681 0.625 1 130 57 36 ARG CB C 29.070 0.625 1 131 57 36 ARG N N 118.270 0.10 1 132 58 37 THR H H 7.792 0.01 1 133 58 37 THR CA C 64.076 0.625 1 134 58 37 THR CB C 68.689 0.625 1 135 58 37 THR N N 111.937 0.10 1 136 59 38 LYS H H 7.868 0.01 1 137 59 38 LYS CA C 56.931 0.625 1 138 59 38 LYS CB C 32.098 0.625 1 139 59 38 LYS N N 121.332 0.10 1 140 60 39 CYS H H 7.843 0.01 1 141 60 39 CYS CA C 59.104 0.625 1 142 60 39 CYS CB C 27.577 0.625 1 143 60 39 CYS N N 116.814 0.10 1 144 61 40 SER H H 8.071 0.01 1 145 61 40 SER CA C 58.117 0.625 1 146 61 40 SER CB C 63.002 0.625 1 147 61 40 SER N N 117.260 0.10 1 148 62 41 VAL H H 7.933 0.01 1 149 62 41 VAL CA C 62.039 0.625 1 150 62 41 VAL CB C 31.666 0.625 1 151 62 41 VAL N N 120.543 0.10 1 152 63 42 SER H H 8.140 0.01 1 153 63 42 SER CA C 58.088 0.625 1 154 63 42 SER CB C 63.373 0.625 1 155 63 42 SER N N 117.530 0.10 1 156 64 43 ASN H H 8.317 0.01 1 157 64 43 ASN CA C 53.891 0.625 1 158 64 43 ASN CB C 38.650 0.625 1 159 64 43 ASN N N 121.448 0.10 1 160 65 44 ASP H H 8.373 0.01 1 161 65 44 ASP CA C 55.210 0.625 1 162 65 44 ASP CB C 40.381 0.625 1 163 65 44 ASP N N 120.432 0.10 1 164 66 45 LEU H H 7.943 0.01 1 165 66 45 LEU CA C 55.916 0.625 1 166 66 45 LEU CB C 41.246 0.625 1 167 66 45 LEU N N 121.872 0.10 1 168 67 46 THR H H 8.086 0.01 1 169 67 46 THR CA C 62.688 0.625 1 170 67 46 THR N N 114.125 0.10 1 171 68 47 GLN H H 8.619 0.01 1 172 68 47 GLN CA C 58.707 0.625 1 173 68 47 GLN CB C 27.587 0.625 1 174 68 47 GLN N N 120.109 0.10 1 175 69 48 GLN H H 8.205 0.01 1 176 69 48 GLN CA C 58.314 0.625 1 177 69 48 GLN CB C 27.772 0.625 1 178 69 48 GLN N N 118.767 0.10 1 179 70 49 GLU CA C 58.518 0.625 1 180 70 49 GLU CB C 36.487 0.625 1 181 71 50 ILE H H 8.212 0.01 1 182 71 50 ILE CA C 64.867 0.625 1 183 71 50 ILE CB C 40.752 0.625 1 184 71 50 ILE N N 120.646 0.10 1 185 72 51 ARG H H 8.210 0.01 1 186 72 51 ARG CA C 58.998 0.625 1 187 72 51 ARG N N 119.662 0.10 1 188 73 52 THR H H 8.142 0.01 1 189 73 52 THR CA C 66.250 0.625 1 190 73 52 THR CB C 68.194 0.625 1 191 73 52 THR N N 117.742 0.10 1 192 74 53 LEU H H 8.044 0.01 1 193 74 53 LEU CA C 57.919 0.625 1 194 74 53 LEU CB C 40.690 0.625 1 195 74 53 LEU N N 123.448 0.10 1 196 75 54 GLU H H 8.614 0.01 1 197 75 54 GLU CA C 59.527 0.625 1 198 75 54 GLU CB C 27.463 0.625 1 199 75 54 GLU N N 118.697 0.10 1 200 76 55 ALA H H 7.967 0.01 1 201 76 55 ALA CA C 54.720 0.625 1 202 76 55 ALA CB C 17.450 0.625 1 203 76 55 ALA N N 119.892 0.10 1 204 77 56 LYS H H 7.975 0.01 1 205 77 56 LYS CA C 58.264 0.625 1 206 77 56 LYS CB C 31.789 0.625 1 207 77 56 LYS N N 118.624 0.10 1 208 78 57 LEU H H 7.989 0.01 1 209 78 57 LEU CA C 57.811 0.625 1 210 78 57 LEU CB C 40.690 0.625 1 211 78 57 LEU N N 118.598 0.10 1 212 79 58 VAL H H 8.340 0.01 1 213 79 58 VAL CA C 66.808 0.625 1 214 79 58 VAL CB C 30.965 0.625 1 215 79 58 VAL N N 118.606 0.10 1 216 80 59 LYS CA C 58.603 0.625 1 217 80 59 LYS CB C 31.233 0.625 1 218 81 60 TYR H H 8.002 0.01 1 219 81 60 TYR CA C 61.340 0.625 1 220 81 60 TYR CB C 37.908 0.625 1 221 81 60 TYR N N 119.805 0.10 1 222 82 61 ILE H H 8.354 0.01 1 223 82 61 ILE CA C 64.021 0.625 1 224 82 61 ILE CB C 36.996 0.625 1 225 82 61 ILE N N 118.907 0.10 1 226 83 62 CYS H H 8.349 0.01 1 227 83 62 CYS CA C 62.180 0.625 1 228 83 62 CYS CB C 26.474 0.625 1 229 83 62 CYS N N 117.734 0.10 1 230 84 63 LYS H H 7.944 0.01 1 231 84 63 LYS CA C 58.120 0.625 1 232 84 63 LYS CB C 31.073 0.625 1 233 84 63 LYS N N 120.852 0.10 1 234 85 64 GLN H H 8.047 0.01 1 235 85 64 GLN CA C 56.621 0.625 1 236 85 64 GLN CB C 27.463 0.625 1 237 85 64 GLN N N 119.233 0.10 1 238 86 65 GLN H H 8.192 0.01 1 239 86 65 GLN CA C 56.931 0.625 1 240 86 65 GLN CB C 27.896 0.625 1 241 86 65 GLN N N 119.562 0.10 1 242 87 66 GLN H H 8.118 0.01 1 243 87 66 GLN CA C 56.745 0.625 1 244 87 66 GLN CB C 28.143 0.625 1 245 87 66 GLN N N 119.435 0.10 1 246 88 67 SER H H 8.109 0.01 1 247 88 67 SER CA C 59.245 0.625 1 248 88 67 SER CB C 63.126 0.625 1 249 88 67 SER N N 115.865 0.10 1 250 89 68 LYS H H 7.993 0.01 1 251 89 68 LYS CA C 56.113 0.625 1 252 89 68 LYS CB C 31.913 0.625 1 253 89 68 LYS N N 122.055 0.10 1 254 90 69 LEU H H 7.900 0.01 1 255 90 69 LEU CA C 54.759 0.625 1 256 90 69 LEU CB C 41.370 0.625 1 257 90 69 LEU N N 121.436 0.10 1 258 91 70 SER H H 8.084 0.01 1 259 91 70 SER CA C 57.806 0.625 1 260 91 70 SER CB C 63.188 0.625 1 261 91 70 SER N N 116.749 0.10 1 262 92 71 VAL H H 8.052 0.01 1 263 92 71 VAL CA C 61.503 0.625 1 264 92 71 VAL CB C 32.098 0.625 1 265 92 71 VAL N N 121.991 0.10 1 266 93 72 THR H H 8.318 0.01 1 267 93 72 THR CA C 59.562 0.625 1 268 93 72 THR CB C 69.293 0.625 1 269 93 72 THR N N 121.426 0.10 1 270 94 73 PRO CA C 62.942 0.625 1 271 94 73 PRO CB C 31.295 0.625 1 272 95 74 SER H H 8.377 0.01 1 273 95 74 SER CA C 58.088 0.625 1 274 95 74 SER CB C 63.373 0.625 1 275 95 74 SER N N 116.579 0.10 1 276 96 75 ASP H H 8.313 0.01 1 277 96 75 ASP CA C 54.025 0.625 1 278 96 75 ASP CB C 40.628 0.625 1 279 96 75 ASP N N 122.857 0.10 1 280 97 76 ARG H H 8.278 0.01 1 281 97 76 ARG CA C 55.944 0.625 1 282 97 76 ARG CB C 29.688 0.625 1 283 97 76 ARG N N 122.003 0.10 1 284 98 77 THR H H 8.180 0.01 1 285 98 77 THR CA C 62.208 0.625 1 286 98 77 THR CB C 69.183 0.625 1 287 98 77 THR N N 115.765 0.10 1 288 99 78 ALA H H 8.193 0.01 1 289 99 78 ALA CA C 52.304 0.625 1 290 99 78 ALA CB C 18.563 0.625 1 291 99 78 ALA N N 126.287 0.10 1 292 100 79 GLU H H 8.213 0.01 1 293 100 79 GLU CA C 56.120 0.625 1 294 100 79 GLU CB C 29.333 0.625 1 295 100 79 GLU N N 120.305 0.10 1 296 101 80 LEU H H 8.143 0.01 1 297 101 80 LEU CA C 54.900 0.625 1 298 101 80 LEU CB C 41.370 0.625 1 299 101 80 LEU N N 123.178 0.10 1 300 102 81 ASN H H 8.332 0.01 1 301 102 81 ASN CA C 52.953 0.625 1 302 102 81 ASN CB C 38.650 0.625 1 303 102 81 ASN N N 119.713 0.10 1 304 103 82 SER H H 8.107 0.01 1 305 103 82 SER CA C 57.722 0.625 1 306 103 82 SER CB C 63.250 0.625 1 307 103 82 SER N N 116.183 0.10 1 308 104 83 TYR H H 8.000 0.01 1 309 104 83 TYR CA C 55.633 0.625 1 310 104 83 TYR CB C 37.229 0.625 1 311 104 83 TYR N N 122.118 0.10 1 312 105 84 PRO CA C 62.744 0.625 1 313 105 84 PRO CB C 31.171 0.625 1 314 106 85 ARG H H 8.420 0.01 1 315 106 85 ARG CA C 55.210 0.625 1 316 106 85 ARG CB C 29.750 0.625 1 317 106 85 ARG N N 121.058 0.10 1 318 107 86 PHE H H 8.330 0.01 1 319 107 86 PHE CA C 59.760 0.625 1 320 107 86 PHE CB C 38.190 0.625 1 321 107 86 PHE N N 121.260 0.10 1 322 108 87 SER H H 8.233 0.01 1 323 108 87 SER CA C 60.572 0.625 1 324 108 87 SER CB C 62.137 0.625 1 325 108 87 SER N N 112.380 0.10 1 326 109 88 ASP H H 7.895 0.01 1 327 109 88 ASP CA C 56.035 0.625 1 328 109 88 ASP CB C 39.763 0.625 1 329 109 88 ASP N N 121.624 0.10 1 330 110 89 TRP H H 7.815 0.01 1 331 110 89 TRP CA C 58.427 0.625 1 332 110 89 TRP CB C 28.575 0.625 1 333 110 89 TRP N N 119.647 0.10 1 334 111 90 LEU H H 7.487 0.01 1 335 111 90 LEU CA C 56.875 0.625 1 336 111 90 LEU CB C 40.381 0.625 1 337 111 90 LEU N N 117.579 0.10 1 338 112 91 TYR H H 7.639 0.01 1 339 112 91 TYR CA C 59.330 0.625 1 340 112 91 TYR CB C 36.919 0.625 1 341 112 91 TYR N N 117.156 0.10 1 342 113 92 ILE H H 7.408 0.01 1 343 113 92 ILE CA C 62.942 0.625 1 344 113 92 ILE CB C 37.105 0.625 1 345 113 92 ILE N N 119.511 0.10 1 346 114 93 PHE H H 7.469 0.01 1 347 114 93 PHE CA C 57.947 0.625 1 348 114 93 PHE CB C 38.341 0.625 1 349 114 93 PHE N N 116.983 0.10 1 350 115 94 ASN H H 7.936 0.01 1 351 115 94 ASN CA C 53.291 0.625 1 352 115 94 ASN CB C 38.094 0.625 1 353 115 94 ASN N N 117.367 0.10 1 354 116 95 VAL H H 7.705 0.01 1 355 116 95 VAL CA C 61.587 0.625 1 356 116 95 VAL CB C 31.851 0.625 1 357 116 95 VAL N N 118.914 0.10 1 358 117 96 ARG H H 8.082 0.01 1 359 117 96 ARG CA C 53.291 0.625 1 360 117 96 ARG CB C 29.132 0.625 1 361 117 96 ARG N N 124.528 0.10 1 362 118 97 PRO CA C 64.353 0.625 1 363 119 98 GLU H H 9.174 0.01 1 364 119 98 GLU CA C 58.596 0.625 1 365 119 98 GLU CB C 27.896 0.625 1 366 119 98 GLU N N 118.088 0.10 1 367 120 99 VAL H H 7.820 0.01 1 368 120 99 VAL CA C 63.929 0.625 1 369 120 99 VAL CB C 31.048 0.625 1 370 120 99 VAL N N 118.768 0.10 1 371 121 100 VAL H H 7.420 0.01 1 372 121 100 VAL CA C 63.732 0.625 1 373 121 100 VAL CB C 30.862 0.625 1 374 121 100 VAL N N 117.120 0.10 1 375 122 101 GLN H H 7.797 0.01 1 376 122 101 GLN CA C 56.790 0.625 1 377 122 101 GLN CB C 28.266 0.625 1 378 122 101 GLN N N 118.043 0.10 1 379 123 102 GLU H H 7.749 0.01 1 380 123 102 GLU CA C 55.549 0.625 1 381 123 102 GLU CB C 29.070 0.625 1 382 123 102 GLU N N 117.590 0.10 1 383 124 103 ILE H H 7.629 0.01 1 384 124 103 ILE CA C 60.691 0.625 1 385 124 103 ILE N N 121.305 0.10 1 386 126 105 GLN CA C 56.966 0.625 1 387 127 106 GLU H H 8.458 0.01 1 388 127 106 GLU CA C 56.649 0.625 1 389 127 106 GLU CB C 28.637 0.625 1 390 127 106 GLU N N 117.792 0.10 1 391 128 107 LEU H H 7.768 0.01 1 392 128 107 LEU CA C 54.194 0.625 1 393 128 107 LEU CB C 41.246 0.625 1 394 128 107 LEU N N 121.348 0.10 1 395 129 108 THR H H 7.449 0.01 1 396 129 108 THR CA C 59.527 0.625 1 397 129 108 THR CB C 70.543 0.625 1 398 129 108 THR N N 112.919 0.10 1 399 130 109 LEU H H 8.692 0.01 1 400 130 109 LEU CA C 56.847 0.625 1 401 130 109 LEU CB C 40.752 0.625 1 402 130 109 LEU N N 122.732 0.10 1 403 131 110 ASP H H 8.278 0.01 1 404 131 110 ASP CA C 56.819 0.625 1 405 131 110 ASP CB C 39.639 0.625 1 406 131 110 ASP N N 117.077 0.10 1 407 132 111 ALA H H 7.811 0.01 1 408 132 111 ALA CA C 54.053 0.625 1 409 132 111 ALA CB C 17.883 0.625 1 410 132 111 ALA N N 120.888 0.10 1 411 133 112 LEU H H 7.676 0.01 1 412 133 112 LEU CA C 56.819 0.625 1 413 133 112 LEU CB C 41.184 0.625 1 414 133 112 LEU N N 117.673 0.10 1 415 134 113 LEU H H 7.770 0.01 1 416 134 113 LEU CA C 56.085 0.625 1 417 134 113 LEU CB C 40.566 0.625 1 418 134 113 LEU N N 116.042 0.10 1 419 135 114 GLU H H 7.517 0.01 1 420 135 114 GLU CA C 55.577 0.625 1 421 135 114 GLU CB C 28.823 0.625 1 422 135 114 GLU N N 116.793 0.10 1 423 136 115 MET H H 7.523 0.01 1 424 136 115 MET CA C 55.859 0.625 1 425 136 115 MET CB C 32.160 0.625 1 426 136 115 MET N N 120.738 0.10 1 427 137 116 ASP H H 7.858 0.01 1 428 137 116 ASP CA C 52.990 0.625 1 429 137 116 ASP CB C 41.370 0.625 1 430 137 116 ASP N N 121.278 0.10 1 431 138 117 GLU H H 8.958 0.01 1 432 138 117 GLU CA C 59.274 0.625 1 433 138 117 GLU CB C 28.266 0.625 1 434 138 117 GLU N N 123.375 0.10 1 435 139 118 ALA H H 8.137 0.01 1 436 139 118 ALA CA C 54.787 0.625 1 437 139 118 ALA CB C 17.388 0.625 1 438 139 118 ALA N N 121.995 0.10 1 439 140 119 LYS CA C 58.577 0.625 1 440 140 119 LYS CB C 27.772 0.625 1 441 141 120 ALA H H 8.132 0.01 1 442 141 120 ALA CA C 54.991 0.625 1 443 141 120 ALA CB C 17.388 0.625 1 444 141 120 ALA N N 123.019 0.10 1 445 142 121 LYS H H 8.227 0.01 1 446 142 121 LYS CA C 60.007 0.625 1 447 142 121 LYS CB C 31.480 0.625 1 448 142 121 LYS N N 116.595 0.10 1 449 143 122 GLU H H 7.809 0.01 1 450 143 122 GLU CA C 58.737 0.625 1 451 143 122 GLU CB C 28.575 0.625 1 452 143 122 GLU N N 119.590 0.10 1 453 144 123 MET H H 8.244 0.01 1 454 144 123 MET CA C 58.568 0.625 1 455 144 123 MET CB C 27.710 0.625 1 456 144 123 MET N N 119.951 0.10 1 457 145 124 LEU CA C 57.700 0.625 1 458 145 124 LEU CB C 40.752 0.625 1 459 146 125 ARG H H 8.043 0.01 1 460 146 125 ARG CA C 58.878 0.625 1 461 146 125 ARG CB C 29.194 0.625 1 462 146 125 ARG N N 118.896 0.10 1 463 147 126 ARG CA C 58.716 0.625 1 464 147 126 ARG CB C 29.322 0.625 1 465 148 127 TRP H H 8.011 0.01 1 466 148 127 TRP CA C 58.446 0.625 1 467 148 127 TRP CB C 28.721 0.625 1 468 148 127 TRP N N 120.110 0.10 1 469 149 128 GLY H H 8.336 0.01 1 470 149 128 GLY CA C 45.870 0.625 1 471 149 128 GLY N N 106.829 0.10 1 472 150 129 ALA H H 7.859 0.01 1 473 150 129 ALA CA C 52.614 0.625 1 474 150 129 ALA CB C 18.315 0.625 1 475 150 129 ALA N N 123.003 0.10 1 476 151 130 SER H H 8.090 0.01 1 477 151 130 SER CA C 58.433 0.625 1 478 151 130 SER CB C 63.620 0.625 1 479 151 130 SER N N 114.968 0.10 1 480 152 131 THR H H 8.137 0.01 1 481 152 131 THR CA C 63.139 0.625 1 482 152 131 THR CB C 68.812 0.625 1 483 152 131 THR N N 115.392 0.10 1 484 153 132 GLU H H 8.327 0.01 1 485 153 132 GLU CA C 57.919 0.625 1 486 153 132 GLU CB C 28.884 0.625 1 487 153 132 GLU N N 122.293 0.10 1 488 154 133 GLU H H 8.195 0.01 1 489 154 133 GLU CA C 57.185 0.625 1 490 154 133 GLU CB C 28.699 0.625 1 491 154 133 GLU N N 118.825 0.10 1 492 155 134 CYS H H 7.993 0.01 1 493 155 134 CYS CA C 59.584 0.625 1 494 155 134 CYS CB C 26.783 0.625 1 495 155 134 CYS N N 118.528 0.10 1 496 156 135 SER H H 8.468 0.01 1 497 156 135 SER CA C 59.951 0.625 1 498 156 135 SER CB C 62.693 0.625 1 499 156 135 SER N N 119.951 0.10 1 500 157 136 ARG H H 8.577 0.01 1 501 157 136 ARG CA C 58.568 0.625 1 502 157 136 ARG CB C 29.194 0.625 1 503 157 136 ARG N N 122.681 0.10 1 504 158 137 LEU H H 7.943 0.01 1 505 158 137 LEU CA C 57.524 0.625 1 506 158 137 LEU CB C 40.752 0.625 1 507 158 137 LEU N N 119.602 0.10 1 508 159 138 GLN H H 8.017 0.01 1 509 159 138 GLN CA C 58.850 0.625 1 510 159 138 GLN CB C 27.277 0.625 1 511 159 138 GLN N N 118.195 0.10 1 512 160 139 GLN CA C 58.399 0.625 1 513 160 139 GLN CB C 31.666 0.625 1 514 161 140 ALA H H 8.205 0.01 1 515 161 140 ALA CA C 55.041 0.625 1 516 161 140 ALA CB C 17.574 0.625 1 517 161 140 ALA N N 122.139 0.10 1 518 162 141 LEU H H 8.245 0.01 1 519 162 141 LEU CA C 57.468 0.625 1 520 162 141 LEU CB C 40.443 0.625 1 521 162 141 LEU N N 117.631 0.10 1 522 163 142 THR H H 8.180 0.01 1 523 163 142 THR CA C 66.300 0.625 1 524 163 142 THR CB C 68.322 0.625 1 525 163 142 THR N N 115.861 0.10 1 526 164 143 CYS H H 7.851 0.01 1 527 164 143 CYS CA C 62.660 0.625 1 528 164 143 CYS CB C 26.289 0.625 1 529 164 143 CYS N N 120.475 0.10 1 530 165 144 LEU H H 8.090 0.01 1 531 165 144 LEU CA C 57.242 0.625 1 532 165 144 LEU CB C 40.937 0.625 1 533 165 144 LEU N N 119.876 0.10 1 534 166 145 ARG H H 8.064 0.01 1 535 166 145 ARG CA C 57.524 0.625 1 536 166 145 ARG CB C 28.946 0.625 1 537 166 145 ARG N N 117.696 0.10 1 538 167 146 LYS H H 7.792 0.01 1 539 167 146 LYS CA C 57.919 0.625 1 540 167 146 LYS CB C 31.419 0.625 1 541 167 146 LYS N N 119.566 0.10 1 542 168 147 VAL H H 7.800 0.01 1 543 168 147 VAL CA C 63.280 0.625 1 544 168 147 VAL CB C 31.480 0.625 1 545 168 147 VAL N N 116.222 0.10 1 546 169 148 THR H H 7.854 0.01 1 547 169 148 THR CA C 62.236 0.625 1 548 169 148 THR CB C 69.492 0.625 1 549 169 148 THR N N 110.463 0.10 1 550 170 149 GLY H H 7.790 0.01 1 551 170 149 GLY CA C 45.983 0.625 1 552 170 149 GLY N N 116.775 0.10 1 stop_ save_