data_25076 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR resonance assignments of the filament-forming CARD domain of the innate immunity signaling protein MAVS ; _BMRB_accession_number 25076 _BMRB_flat_file_name bmr25076.str _Entry_type original _Submission_date 2014-07-04 _Accession_date 2014-07-04 _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 He Lichun . . 2 Luehrs Thorsten . . 3 Ritter Christiane . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 466 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-31 original BMRB . stop_ _Original_release_date 2015-08-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-state NMR resonance assignments of the filament-forming CARD domain of the innate immunity signaling protein MAVS ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Lichun . . 2 Luehrs Thorsten . . 3 Ritter Christiane . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MAVS CARD filament' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MAVS CARD' $MAVS_CARD 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_MAVS_CARD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MAVS_CARD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSMPFAEDKTYKYICRNFSN FCNVDVVEILPYLPCLTARD QDRLRATCTLSGNRDTLWHL FNTLQRRPGWVEYFIAALRG CELVDLADEVASVYQSYQPR TS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 PRO 5 3 PHE 6 4 ALA 7 5 GLU 8 6 ASP 9 7 LYS 10 8 THR 11 9 TYR 12 10 LYS 13 11 TYR 14 12 ILE 15 13 CYS 16 14 ARG 17 15 ASN 18 16 PHE 19 17 SER 20 18 ASN 21 19 PHE 22 20 CYS 23 21 ASN 24 22 VAL 25 23 ASP 26 24 VAL 27 25 VAL 28 26 GLU 29 27 ILE 30 28 LEU 31 29 PRO 32 30 TYR 33 31 LEU 34 32 PRO 35 33 CYS 36 34 LEU 37 35 THR 38 36 ALA 39 37 ARG 40 38 ASP 41 39 GLN 42 40 ASP 43 41 ARG 44 42 LEU 45 43 ARG 46 44 ALA 47 45 THR 48 46 CYS 49 47 THR 50 48 LEU 51 49 SER 52 50 GLY 53 51 ASN 54 52 ARG 55 53 ASP 56 54 THR 57 55 LEU 58 56 TRP 59 57 HIS 60 58 LEU 61 59 PHE 62 60 ASN 63 61 THR 64 62 LEU 65 63 GLN 66 64 ARG 67 65 ARG 68 66 PRO 69 67 GLY 70 68 TRP 71 69 VAL 72 70 GLU 73 71 TYR 74 72 PHE 75 73 ILE 76 74 ALA 77 75 ALA 78 76 LEU 79 77 ARG 80 78 GLY 81 79 CYS 82 80 GLU 83 81 LEU 84 82 VAL 85 83 ASP 86 84 LEU 87 85 ALA 88 86 ASP 89 87 GLU 90 88 VAL 91 89 ALA 92 90 SER 93 91 VAL 94 92 TYR 95 93 GLN 96 94 SER 97 95 TYR 98 96 GLN 99 97 PRO 100 98 ARG 101 99 THR 102 100 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 25109 MAVS_CARD 100.00 102 100.00 100.00 2.87e-69 PDB 2MS7 "High-resolution Solid-state Nmr Structure Of The Helical Signal Transduction Filament Mavs Card" 100.00 102 100.00 100.00 2.87e-69 PDB 2MS8 "Solution Nmr Structure Of Mavs Card" 100.00 102 100.00 100.00 2.87e-69 PDB 2VGQ "Crystal Structure Of Human Ips-1 Card" 92.16 477 97.87 98.94 1.87e-62 PDB 3J6C "Cryo-em Structure Of Mavs Card Filament" 91.18 93 98.92 98.92 4.12e-61 PDB 3J6J "3.6 Angstrom Resolution Mavs Filament Generated From Helical Reconstruction" 95.10 97 98.97 98.97 1.49e-64 PDB 4P4H "Caught-in-action Signaling Complex Of Rig-i 2card Domain And Mavs Card Domain" 99.02 108 97.03 99.01 5.17e-67 DBJ BAA86585 "KIAA1271 protein [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 DBJ BAB14684 "unnamed protein product [Homo sapiens]" 98.04 404 100.00 100.00 8.14e-68 DBJ BAC77356 "putative NFkB activating protein [Homo sapiens]" 98.04 540 99.00 99.00 1.72e-66 DBJ BAC85473 "unnamed protein product [Homo sapiens]" 96.08 138 98.98 100.00 1.59e-65 DBJ BAE79738 "Ips-1 [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 GB AAH44952 "Virus-induced signaling adapter [Homo sapiens]" 98.04 540 99.00 100.00 1.02e-66 GB AAZ80417 "mitochondrial anti-viral signaling protein [Homo sapiens]" 98.04 540 99.00 100.00 1.02e-66 GB ABA19229 "CARDIF [Homo sapiens]" 98.04 540 99.00 100.00 1.02e-66 GB ABA54890 "virus-induced signaling adapter [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 GB ABR24162 "virus-induced signaling adapter variant 1b [Homo sapiens]" 96.08 124 98.98 100.00 2.59e-65 REF NP_065797 "mitochondrial antiviral-signaling protein isoform 1 [Homo sapiens]" 98.04 540 100.00 100.00 2.57e-67 REF XP_003821366 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" 98.04 540 100.00 100.00 3.01e-67 REF XP_008973040 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" 98.04 540 100.00 100.00 3.01e-67 REF XP_008973041 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan paniscus]" 98.04 540 100.00 100.00 3.01e-67 REF XP_009435017 "PREDICTED: mitochondrial antiviral-signaling protein isoform X1 [Pan troglodytes]" 98.04 541 100.00 100.00 2.70e-67 SP Q7Z434 "RecName: Full=Mitochondrial antiviral-signaling protein; Short=MAVS; AltName: Full=CARD adapter inducing interferon beta; Short" 98.04 540 100.00 100.00 2.57e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MAVS_CARD human 9606 Eukaryota Metazoa Homo sapiens 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 $MAVS_CARD 'recombinant technology' . Escherichia coli . pET21-d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'fibrous protein' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MAVS_CARD 20 mM '[U-99% 13C; U-99% 15N]' H2O 100 % 'Natural Abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_3D_NCACX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CANCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _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 pH 7 . pH pressure 1 . atm temperature 278 . 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 adamantane C 13 'methyl carbons' ppm 38.48 external direct . . . 0.25144953 adamantane N 15 'methyl protons' ppm 0.00 external 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_ _Software_label $CcpNmr stop_ loop_ _Experiment_label '2D DARR' '3D NCACX' '3D NCOCX' '3D CANCO' 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 'MAVS CARD' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 3 MET C C 174.680 0.082 1 2 1 3 MET CA C 55.756 0.027 1 3 1 3 MET CB C 31.918 0.013 1 4 3 5 PHE CA C 60.296 0.000 1 5 3 5 PHE CB C 40.211 0.000 1 6 4 6 ALA C C 181.552 0.041 1 7 4 6 ALA CA C 55.546 0.034 1 8 4 6 ALA CB C 20.028 0.017 1 9 4 6 ALA N N 123.598 0.000 1 10 5 7 GLU C C 178.858 0.000 1 11 5 7 GLU CA C 61.525 0.020 1 12 5 7 GLU CB C 29.475 0.026 1 13 5 7 GLU CG C 39.348 0.012 1 14 5 7 GLU CD C 183.157 0.012 1 15 5 7 GLU N N 119.317 0.029 1 16 6 8 ASP C C 179.855 0.074 1 17 6 8 ASP CA C 58.114 0.083 1 18 6 8 ASP CB C 41.974 0.001 1 19 6 8 ASP N N 120.637 0.045 1 20 7 9 LYS C C 180.511 0.019 1 21 7 9 LYS CA C 58.677 0.079 1 22 7 9 LYS CB C 32.083 0.078 1 23 7 9 LYS CG C 24.110 0.025 1 24 7 9 LYS CD C 28.587 0.104 1 25 7 9 LYS CE C 41.983 0.067 1 26 7 9 LYS N N 116.562 0.078 1 27 8 10 THR C C 176.773 0.062 1 28 8 10 THR CA C 68.654 0.114 1 29 8 10 THR CB C 67.404 0.085 1 30 8 10 THR CG2 C 21.761 0.053 1 31 8 10 THR N N 119.184 0.082 1 32 9 11 TYR C C 178.340 0.027 1 33 9 11 TYR CA C 62.242 0.089 1 34 9 11 TYR CB C 37.652 0.121 1 35 9 11 TYR CG C 130.578 0.053 1 36 9 11 TYR CD1 C 133.231 0.000 1 37 9 11 TYR CD2 C 133.231 0.000 1 38 9 11 TYR CE1 C 119.135 0.102 1 39 9 11 TYR CE2 C 119.135 0.102 1 40 9 11 TYR CZ C 158.253 0.098 1 41 9 11 TYR N N 122.301 0.000 1 42 10 12 LYS C C 179.152 0.018 1 43 10 12 LYS CA C 60.249 0.064 1 44 10 12 LYS CB C 32.190 0.027 1 45 10 12 LYS CG C 26.293 0.010 1 46 10 12 LYS CD C 29.174 0.051 1 47 10 12 LYS CE C 42.852 0.159 1 48 10 12 LYS N N 118.622 0.079 1 49 11 13 TYR C C 178.731 0.014 1 50 11 13 TYR CA C 63.059 0.088 1 51 11 13 TYR CB C 38.576 0.063 1 52 11 13 TYR CG C 131.004 0.110 1 53 11 13 TYR CD1 C 133.370 0.051 1 54 11 13 TYR CD2 C 133.370 0.051 1 55 11 13 TYR CE1 C 118.792 0.086 1 56 11 13 TYR CE2 C 118.792 0.086 1 57 11 13 TYR CZ C 157.830 0.155 1 58 11 13 TYR N N 120.083 0.043 1 59 12 14 ILE C C 177.659 0.000 1 60 12 14 ILE CA C 66.015 0.034 1 61 12 14 ILE CB C 38.009 0.073 1 62 12 14 ILE CG1 C 28.323 0.063 1 63 12 14 ILE CG2 C 15.233 0.076 1 64 12 14 ILE CD1 C 15.075 0.052 1 65 12 14 ILE N N 122.522 0.036 1 66 13 15 CYS C C 178.309 0.005 1 67 13 15 CYS CA C 63.202 0.068 1 68 13 15 CYS CB C 27.547 0.080 1 69 13 15 CYS N N 112.581 0.175 1 70 14 16 ARG C C 176.411 0.059 1 71 14 16 ARG CA C 58.672 0.088 1 72 14 16 ARG CB C 31.010 0.090 1 73 14 16 ARG CG C 28.700 0.012 1 74 14 16 ARG CD C 43.828 0.062 1 75 14 16 ARG CZ C 160.156 0.019 1 76 14 16 ARG N N 117.750 0.060 1 77 15 17 ASN C C 175.625 0.012 1 78 15 17 ASN CA C 52.774 0.052 1 79 15 17 ASN CB C 39.152 0.028 1 80 15 17 ASN CG C 178.309 0.057 1 81 15 17 ASN N N 117.680 0.073 1 82 15 17 ASN ND2 N 117.368 0.046 1 83 16 18 PHE C C 178.378 0.027 1 84 16 18 PHE CA C 63.562 0.061 1 85 16 18 PHE CB C 41.185 0.121 1 86 16 18 PHE CG C 139.064 0.011 1 87 16 18 PHE CD1 C 131.670 0.069 1 88 16 18 PHE CD2 C 131.670 0.069 1 89 16 18 PHE CE1 C 130.947 0.116 1 90 16 18 PHE CE2 C 130.947 0.116 1 91 16 18 PHE CZ C 130.223 0.066 1 92 16 18 PHE N N 121.932 0.000 1 93 17 19 SER C C 177.011 0.022 1 94 17 19 SER CA C 62.275 0.028 1 95 17 19 SER CB C 63.432 0.057 1 96 17 19 SER N N 111.605 0.060 1 97 18 20 ASN C C 176.188 0.050 1 98 18 20 ASN CA C 55.171 0.051 1 99 18 20 ASN CB C 37.521 0.073 1 100 18 20 ASN CG C 177.109 0.064 1 101 18 20 ASN N N 120.284 0.093 1 102 18 20 ASN ND2 N 112.814 0.131 1 103 19 21 PHE C C 175.920 0.078 1 104 19 21 PHE CA C 58.859 0.113 1 105 19 21 PHE CB C 40.266 0.101 1 106 19 21 PHE CG C 141.557 0.075 1 107 19 21 PHE CD1 C 133.303 0.045 1 108 19 21 PHE CD2 C 133.303 0.045 1 109 19 21 PHE CE1 C 131.272 0.062 1 110 19 21 PHE CE2 C 131.272 0.062 1 111 19 21 PHE CZ C 129.309 0.025 1 112 19 21 PHE N N 115.582 0.029 1 113 20 22 CYS C C 174.003 0.163 1 114 20 22 CYS CA C 63.055 0.107 1 115 20 22 CYS CB C 28.000 0.014 1 116 20 22 CYS N N 113.805 0.063 1 117 21 23 ASN C C 175.631 0.055 1 118 21 23 ASN CA C 53.227 0.086 1 119 21 23 ASN CB C 38.706 0.053 1 120 21 23 ASN CG C 177.593 0.115 1 121 21 23 ASN N N 115.462 0.154 1 122 22 24 VAL C C 173.886 0.057 1 123 22 24 VAL CA C 64.697 0.061 1 124 22 24 VAL CB C 32.278 0.056 1 125 22 24 VAL CG1 C 21.919 0.034 1 126 22 24 VAL CG2 C 24.346 0.020 1 127 22 24 VAL N N 121.072 0.054 1 128 23 25 ASP C C 176.482 0.097 1 129 23 25 ASP CA C 53.184 0.061 1 130 23 25 ASP CB C 43.153 0.034 1 131 23 25 ASP CG C 180.871 0.000 1 132 23 25 ASP N N 129.216 0.047 1 133 24 26 VAL C C 176.543 0.070 1 134 24 26 VAL CA C 67.252 0.107 1 135 24 26 VAL CB C 32.638 0.073 1 136 24 26 VAL CG1 C 23.800 0.050 1 137 24 26 VAL CG2 C 21.179 0.086 1 138 24 26 VAL N N 126.665 0.230 1 139 25 27 VAL C C 178.996 0.061 1 140 25 27 VAL CA C 67.607 0.105 1 141 25 27 VAL CB C 31.583 0.110 1 142 25 27 VAL CG1 C 24.574 0.003 1 143 25 27 VAL CG2 C 22.272 0.021 1 144 25 27 VAL N N 118.257 0.092 1 145 26 28 GLU C C 177.417 0.057 1 146 26 28 GLU CA C 59.344 0.036 1 147 26 28 GLU CB C 31.402 0.047 1 148 26 28 GLU CG C 37.593 0.013 1 149 26 28 GLU CD C 182.802 0.023 1 150 26 28 GLU N N 121.457 0.071 1 151 27 29 ILE C C 177.534 0.065 1 152 27 29 ILE CA C 63.953 0.055 1 153 27 29 ILE CB C 40.557 0.048 1 154 27 29 ILE CG1 C 32.612 0.054 1 155 27 29 ILE CG2 C 16.954 0.058 1 156 27 29 ILE CD1 C 14.686 0.071 1 157 27 29 ILE N N 114.319 0.079 1 158 28 30 LEU C C 177.289 0.008 1 159 28 30 LEU CA C 59.602 0.070 1 160 28 30 LEU CB C 40.347 0.118 1 161 28 30 LEU CG C 26.628 0.098 1 162 28 30 LEU CD1 C 23.653 0.022 1 163 28 30 LEU N N 123.388 0.123 1 164 29 31 PRO C C 176.587 0.056 1 165 29 31 PRO CA C 64.708 0.061 1 166 29 31 PRO CB C 30.249 0.065 1 167 29 31 PRO CG C 29.254 0.048 1 168 29 31 PRO CD C 51.225 0.055 1 169 29 31 PRO N N 131.885 0.060 1 170 30 32 TYR C C 174.160 0.068 1 171 30 32 TYR CA C 58.003 0.044 1 172 30 32 TYR CB C 38.496 0.102 1 173 30 32 TYR CG C 131.235 0.080 1 174 30 32 TYR CD1 C 133.541 0.018 1 175 30 32 TYR CD2 C 133.541 0.018 1 176 30 32 TYR CE1 C 118.508 0.098 1 177 30 32 TYR CE2 C 118.508 0.098 1 178 30 32 TYR CZ C 158.228 0.076 1 179 30 32 TYR N N 112.025 0.092 1 180 31 33 LEU C C 174.973 0.016 1 181 31 33 LEU CA C 51.568 0.028 1 182 31 33 LEU CB C 42.800 0.072 1 183 31 33 LEU CG C 28.970 0.125 1 184 31 33 LEU CD1 C 25.118 0.058 1 185 31 33 LEU N N 117.601 0.026 1 186 32 34 PRO C C 174.393 0.000 1 187 32 34 PRO CA C 64.693 0.067 1 188 32 34 PRO CB C 31.698 0.018 1 189 32 34 PRO CG C 27.698 0.052 1 190 32 34 PRO CD C 51.757 0.102 1 191 32 34 PRO N N 137.590 0.133 1 192 33 35 CYS C C 174.542 0.003 1 193 33 35 CYS CA C 55.646 0.101 1 194 33 35 CYS CB C 29.931 0.037 1 195 33 35 CYS N N 111.712 0.194 1 196 34 36 LEU C C 178.440 0.065 1 197 34 36 LEU CA C 54.111 0.070 1 198 34 36 LEU CB C 42.117 0.089 1 199 34 36 LEU CG C 28.606 0.079 1 200 34 36 LEU CD1 C 27.319 0.059 1 201 34 36 LEU CD2 C 24.040 0.058 1 202 34 36 LEU N N 120.907 0.065 1 203 35 37 THR C C 176.074 0.062 1 204 35 37 THR CA C 61.318 0.062 1 205 35 37 THR CB C 72.309 0.017 1 206 35 37 THR CG2 C 21.913 0.053 1 207 35 37 THR N N 115.955 0.020 1 208 36 38 ALA C C 181.138 0.099 1 209 36 38 ALA CA C 55.572 0.089 1 210 36 38 ALA CB C 19.208 0.078 1 211 36 38 ALA N N 123.379 0.195 1 212 37 39 ARG C C 178.626 0.059 1 213 37 39 ARG CA C 60.360 0.055 1 214 37 39 ARG CB C 30.939 0.076 1 215 37 39 ARG CG C 27.143 0.043 1 216 37 39 ARG CZ C 160.240 0.106 1 217 37 39 ARG N N 115.560 0.181 1 218 38 40 ASP C C 178.407 0.033 1 219 38 40 ASP CA C 57.657 0.053 1 220 38 40 ASP CB C 41.338 0.066 1 221 38 40 ASP N N 120.005 0.054 1 222 39 41 GLN C C 178.565 0.049 1 223 39 41 GLN CA C 61.000 0.069 1 224 39 41 GLN CB C 27.166 0.047 1 225 39 41 GLN CG C 32.559 0.098 1 226 39 41 GLN CD C 177.313 0.103 1 227 39 41 GLN N N 119.987 0.112 1 228 39 41 GLN NE2 N 106.642 0.002 1 229 40 42 ASP C C 180.508 0.080 1 230 40 42 ASP CA C 57.430 0.084 1 231 40 42 ASP CB C 41.802 0.088 1 232 40 42 ASP CG C 178.732 0.050 1 233 40 42 ASP N N 117.204 0.255 1 234 41 43 ARG C C 180.347 0.052 1 235 41 43 ARG CA C 59.669 0.022 1 236 41 43 ARG CB C 31.605 0.006 1 237 41 43 ARG CG C 28.482 0.005 1 238 41 43 ARG CD C 41.799 0.055 1 239 41 43 ARG CZ C 160.154 0.057 1 240 41 43 ARG N N 121.048 0.031 1 241 42 44 LEU C C 179.495 0.056 1 242 42 44 LEU CA C 58.332 0.017 1 243 42 44 LEU CB C 42.036 0.081 1 244 42 44 LEU CG C 27.647 0.007 1 245 42 44 LEU CD1 C 23.517 0.005 1 246 42 44 LEU N N 121.396 0.069 1 247 43 45 ARG C C 179.681 0.011 1 248 43 45 ARG CA C 60.375 0.029 1 249 43 45 ARG CB C 31.436 0.000 1 250 43 45 ARG CG C 29.229 0.000 1 251 43 45 ARG CD C 43.496 0.065 1 252 43 45 ARG CZ C 158.563 0.031 1 253 43 45 ARG N N 117.608 0.040 1 254 43 45 ARG NH1 N 80.978 0.000 1 255 44 46 ALA C C 180.981 0.045 1 256 44 46 ALA CA C 55.742 0.019 1 257 44 46 ALA CB C 17.627 0.083 1 258 44 46 ALA N N 123.872 0.024 1 259 45 47 THR C C 175.550 0.031 1 260 45 47 THR CA C 66.909 0.029 1 261 45 47 THR CB C 68.935 0.024 1 262 45 47 THR CG2 C 21.115 0.039 1 263 45 47 THR N N 115.911 0.105 1 264 46 48 CYS C C 179.554 0.063 1 265 46 48 CYS CA C 62.512 0.047 1 266 46 48 CYS CB C 26.291 0.032 1 267 46 48 CYS N N 122.968 0.086 1 268 47 49 THR C C 174.073 0.112 1 269 47 49 THR CA C 67.209 0.036 1 270 47 49 THR CB C 69.213 0.024 1 271 47 49 THR CG2 C 22.592 0.015 1 272 47 49 THR N N 119.874 0.041 1 273 48 50 LEU C C 178.947 0.055 1 274 48 50 LEU CA C 57.470 0.036 1 275 48 50 LEU CB C 44.103 0.085 1 276 48 50 LEU CG C 27.190 0.053 1 277 48 50 LEU CD1 C 24.294 0.023 1 278 48 50 LEU N N 117.982 0.149 1 279 49 51 SER C C 175.205 0.006 1 280 49 51 SER CA C 59.542 0.036 1 281 49 51 SER CB C 65.886 0.084 1 282 49 51 SER N N 108.954 0.095 1 283 50 52 GLY C C 174.360 0.014 1 284 50 52 GLY CA C 44.155 0.051 1 285 50 52 GLY N N 108.091 0.099 1 286 51 53 ASN C C 178.611 0.046 1 287 51 53 ASN CA C 60.072 0.020 1 288 51 53 ASN CB C 41.552 0.030 1 289 51 53 ASN CG C 176.961 0.038 1 290 51 53 ASN N N 119.113 0.034 1 291 51 53 ASN ND2 N 116.912 0.152 1 292 52 54 ARG C C 179.702 0.055 1 293 52 54 ARG CA C 59.078 0.065 1 294 52 54 ARG CB C 27.641 0.004 1 295 52 54 ARG CD C 41.134 0.119 1 296 52 54 ARG CZ C 159.439 0.015 1 297 52 54 ARG N N 119.345 0.040 1 298 53 55 ASP C C 178.904 0.049 1 299 53 55 ASP CA C 56.506 0.049 1 300 53 55 ASP CB C 41.040 0.015 1 301 53 55 ASP CG C 179.719 0.001 1 302 53 55 ASP N N 116.473 0.084 1 303 54 56 THR C C 176.590 0.062 1 304 54 56 THR CA C 66.003 0.024 1 305 54 56 THR CB C 67.526 0.076 1 306 54 56 THR CG2 C 24.204 0.082 1 307 54 56 THR N N 114.995 0.068 1 308 55 57 LEU C C 177.660 0.039 1 309 55 57 LEU CA C 59.343 0.022 1 310 55 57 LEU CB C 42.785 0.072 1 311 55 57 LEU CG C 27.341 0.010 1 312 55 57 LEU CD1 C 23.682 0.001 1 313 55 57 LEU N N 124.232 0.179 1 314 56 58 TRP C C 179.542 0.017 1 315 56 58 TRP CA C 63.814 0.078 1 316 56 58 TRP CB C 29.934 0.003 1 317 56 58 TRP CG C 111.056 0.093 1 318 56 58 TRP CD1 C 125.928 0.029 1 319 56 58 TRP CD2 C 126.117 0.084 1 320 56 58 TRP CE2 C 139.059 0.064 1 321 56 58 TRP CE3 C 129.979 0.000 1 322 56 58 TRP CZ2 C 115.067 0.042 1 323 56 58 TRP CZ3 C 122.734 0.000 1 324 56 58 TRP N N 114.911 0.004 1 325 56 58 TRP NE1 N 129.084 0.081 1 326 57 59 HIS C C 178.778 0.063 1 327 57 59 HIS CA C 59.358 0.059 1 328 57 59 HIS CB C 31.440 0.002 1 329 57 59 HIS CG C 136.968 0.039 1 330 57 59 HIS CD2 C 118.252 0.027 1 331 57 59 HIS CE1 C 139.728 0.064 1 332 57 59 HIS N N 114.990 0.028 1 333 58 60 LEU C C 177.653 0.068 1 334 58 60 LEU CA C 59.133 0.082 1 335 58 60 LEU CB C 40.759 0.117 1 336 58 60 LEU CG C 27.729 0.066 1 337 58 60 LEU CD1 C 23.639 0.053 1 338 58 60 LEU CD2 C 26.795 0.054 1 339 58 60 LEU N N 123.543 0.140 1 340 59 61 PHE C C 176.833 0.074 1 341 59 61 PHE CA C 59.502 0.040 1 342 59 61 PHE CB C 36.530 0.105 1 343 59 61 PHE CG C 138.235 0.001 1 344 59 61 PHE CD1 C 131.384 0.002 1 345 59 61 PHE CD2 C 131.384 0.002 1 346 59 61 PHE CZ C 125.789 0.051 1 347 59 61 PHE N N 116.640 0.015 1 348 60 62 ASN C C 176.185 0.077 1 349 60 62 ASN CA C 57.121 0.119 1 350 60 62 ASN CB C 40.479 0.034 1 351 60 62 ASN CG C 176.235 0.000 1 352 60 62 ASN N N 115.358 0.091 1 353 60 62 ASN ND2 N 111.496 0.100 1 354 61 63 THR C C 177.191 0.000 1 355 61 63 THR CA C 66.816 0.082 1 356 61 63 THR CB C 68.545 0.045 1 357 61 63 THR CG2 C 22.186 0.140 1 358 61 63 THR N N 113.766 0.088 1 359 62 64 LEU C C 176.939 0.027 1 360 62 64 LEU CA C 58.229 0.088 1 361 62 64 LEU CB C 42.888 0.061 1 362 62 64 LEU CG C 27.814 0.000 1 363 62 64 LEU CD1 C 26.301 0.000 1 364 62 64 LEU CD2 C 26.220 0.060 1 365 62 64 LEU N N 123.466 0.184 1 366 63 65 GLN C C 174.504 0.000 1 367 63 65 GLN CA C 55.315 0.063 1 368 63 65 GLN CB C 26.233 0.059 1 369 63 65 GLN CG C 29.897 0.078 1 370 63 65 GLN CD C 179.878 0.123 1 371 63 65 GLN N N 106.902 0.116 1 372 63 65 GLN NE2 N 112.414 0.049 1 373 64 66 ARG C C 175.697 0.051 1 374 64 66 ARG CA C 58.278 0.047 1 375 64 66 ARG CB C 28.582 0.010 1 376 64 66 ARG CD C 43.408 0.031 1 377 64 66 ARG CZ C 160.146 0.055 1 378 64 66 ARG N N 116.733 0.014 1 379 64 66 ARG NE N 87.613 0.177 1 380 64 66 ARG NH1 N 77.551 0.000 1 381 65 67 ARG C C 173.932 0.054 1 382 65 67 ARG CA C 51.577 0.033 1 383 65 67 ARG CZ C 158.500 0.058 1 384 65 67 ARG N N 119.428 0.000 1 385 66 68 PRO C C 178.709 0.036 1 386 66 68 PRO CA C 63.649 0.000 1 387 66 68 PRO CB C 33.188 0.065 1 388 66 68 PRO CG C 28.160 0.030 1 389 66 68 PRO CD C 51.544 0.025 1 390 66 68 PRO N N 134.834 0.088 1 391 67 69 GLY C C 176.850 0.051 1 392 67 69 GLY CA C 45.519 0.060 1 393 67 69 GLY N N 114.977 0.074 1 394 68 70 TRP C C 178.244 0.017 1 395 68 70 TRP CA C 59.194 0.077 1 396 68 70 TRP CB C 29.908 0.003 1 397 68 70 TRP CG C 111.909 0.055 1 398 68 70 TRP CD1 C 129.415 0.032 1 399 68 70 TRP CE2 C 139.367 0.046 1 400 68 70 TRP CE3 C 131.414 0.047 1 401 68 70 TRP CZ2 C 116.522 0.079 1 402 68 70 TRP CZ3 C 120.343 0.007 1 403 68 70 TRP N N 118.549 0.007 1 404 68 70 TRP NE1 N 131.507 0.117 1 405 69 71 VAL C C 178.798 0.035 1 406 69 71 VAL CA C 68.102 0.045 1 407 69 71 VAL CB C 29.840 0.050 1 408 69 71 VAL CG1 C 21.595 0.061 1 409 69 71 VAL N N 122.493 0.056 1 410 70 72 GLU C C 181.255 0.047 1 411 70 72 GLU CA C 60.513 0.075 1 412 70 72 GLU CB C 29.297 0.056 1 413 70 72 GLU CG C 37.135 0.069 1 414 70 72 GLU CD C 183.395 0.070 1 415 70 72 GLU N N 117.221 0.053 1 416 71 73 TYR C C 179.050 0.051 1 417 71 73 TYR CA C 62.696 0.018 1 418 71 73 TYR CB C 39.615 0.000 1 419 71 73 TYR CG C 130.683 0.086 1 420 71 73 TYR CD1 C 133.707 0.000 1 421 71 73 TYR CD2 C 133.707 0.000 1 422 71 73 TYR CE1 C 119.323 0.068 1 423 71 73 TYR CE2 C 119.323 0.068 1 424 71 73 TYR CZ C 158.137 0.085 1 425 71 73 TYR N N 115.458 0.000 1 426 72 74 PHE C C 177.079 0.014 1 427 72 74 PHE CA C 60.455 0.042 1 428 72 74 PHE CB C 40.225 0.007 1 429 72 74 PHE CG C 138.886 0.043 1 430 72 74 PHE CD1 C 131.615 0.000 1 431 72 74 PHE CD2 C 131.615 0.000 1 432 72 74 PHE CE1 C 129.864 0.069 1 433 72 74 PHE CE2 C 129.864 0.069 1 434 72 74 PHE N N 122.194 0.102 1 435 73 75 ILE C C 177.995 0.082 1 436 73 75 ILE CA C 67.169 0.075 1 437 73 75 ILE CB C 39.433 0.107 1 438 73 75 ILE CG1 C 30.453 0.065 1 439 73 75 ILE CG2 C 18.065 0.016 1 440 73 75 ILE CD1 C 15.247 0.093 1 441 73 75 ILE N N 118.711 0.075 1 442 74 76 ALA C C 181.520 0.037 1 443 74 76 ALA CA C 55.625 0.084 1 444 74 76 ALA CB C 18.541 0.064 1 445 74 76 ALA N N 118.941 0.114 1 446 75 77 ALA C C 179.727 0.106 1 447 75 77 ALA CA C 55.583 0.089 1 448 75 77 ALA CB C 20.164 0.062 1 449 75 77 ALA N N 123.769 0.202 1 450 76 78 LEU C C 180.443 0.049 1 451 76 78 LEU CA C 58.519 0.071 1 452 76 78 LEU CB C 42.086 0.065 1 453 76 78 LEU CG C 26.684 0.001 1 454 76 78 LEU CD1 C 25.645 0.042 1 455 76 78 LEU CD2 C 24.037 0.003 1 456 76 78 LEU N N 118.842 0.095 1 457 77 79 ARG C C 181.452 0.100 1 458 77 79 ARG CA C 61.644 0.071 1 459 77 79 ARG CB C 29.632 0.028 1 460 77 79 ARG CD C 43.345 0.102 1 461 77 79 ARG CZ C 160.137 0.031 1 462 77 79 ARG N N 117.499 0.047 1 463 77 79 ARG NE N 81.09 0.030 1 464 78 80 GLY C C 175.596 0.073 1 465 78 80 GLY CA C 46.828 0.063 1 466 78 80 GLY N N 110.741 0.169 1 467 79 81 CYS C C 172.807 0.068 1 468 79 81 CYS CA C 60.167 0.074 1 469 79 81 CYS CB C 28.119 0.061 1 470 79 81 CYS N N 115.591 0.062 1 471 80 82 GLU C C 176.304 0.054 1 472 80 82 GLU CA C 58.523 0.081 1 473 80 82 GLU CB C 26.107 0.092 1 474 80 82 GLU CG C 37.213 0.085 1 475 80 82 GLU CD C 183.979 0.061 1 476 80 82 GLU N N 113.739 0.128 1 477 81 83 LEU C C 178.020 0.028 1 478 81 83 LEU CA C 53.568 0.102 1 479 81 83 LEU CB C 40.280 0.079 1 480 81 83 LEU CG C 26.679 0.054 1 481 81 83 LEU CD1 C 27.934 0.054 1 482 81 83 LEU CD2 C 24.156 0.062 1 483 81 83 LEU N N 124.934 0.136 1 484 82 84 VAL C C 177.702 0.003 1 485 82 84 VAL CA C 66.648 0.099 1 486 82 84 VAL CB C 31.983 0.096 1 487 82 84 VAL CG1 C 22.503 0.110 1 488 82 84 VAL CG2 C 21.674 0.064 1 489 82 84 VAL N N 115.529 0.040 1 490 83 85 ASP C C 180.204 0.033 1 491 83 85 ASP CA C 58.048 0.019 1 492 83 85 ASP CB C 40.406 0.054 1 493 83 85 ASP N N 119.563 0.089 1 494 84 86 LEU C C 178.937 0.048 1 495 84 86 LEU CA C 57.495 0.066 1 496 84 86 LEU CB C 42.832 0.056 1 497 84 86 LEU CG C 26.916 0.051 1 498 84 86 LEU CD2 C 24.389 0.004 1 499 84 86 LEU N N 122.208 0.121 1 500 85 87 ALA C C 179.726 0.028 1 501 85 87 ALA CA C 55.979 0.071 1 502 85 87 ALA CB C 19.334 0.061 1 503 85 87 ALA N N 120.932 0.032 1 504 86 88 ASP C C 179.559 0.053 1 505 86 88 ASP CA C 57.560 0.074 1 506 86 88 ASP CB C 40.462 0.077 1 507 86 88 ASP N N 116.685 0.031 1 508 87 89 GLU C C 179.118 0.161 1 509 87 89 GLU CA C 60.015 0.130 1 510 87 89 GLU CB C 30.164 0.092 1 511 87 89 GLU CG C 35.456 0.077 1 512 87 89 GLU CD C 181.925 0.070 1 513 87 89 GLU N N 124.138 0.220 1 514 88 90 VAL C C 177.792 0.000 1 515 88 90 VAL CA C 67.525 0.070 1 516 88 90 VAL CB C 31.733 0.146 1 517 88 90 VAL CG1 C 24.707 0.103 1 518 88 90 VAL CG2 C 22.485 0.070 1 519 88 90 VAL N N 118.322 0.064 1 520 89 91 ALA C C 180.360 0.023 1 521 89 91 ALA CA C 56.255 0.045 1 522 89 91 ALA CB C 18.659 0.074 1 523 89 91 ALA N N 120.623 0.102 1 524 90 92 SER C C 177.918 0.066 1 525 90 92 SER CA C 61.941 0.093 1 526 90 92 SER CB C 63.285 0.004 1 527 90 92 SER N N 112.696 0.168 1 528 91 93 VAL C C 178.766 0.074 1 529 91 93 VAL CA C 66.301 0.097 1 530 91 93 VAL CB C 32.112 0.073 1 531 91 93 VAL CG1 C 21.324 0.051 1 532 91 93 VAL CG2 C 21.474 0.051 1 533 91 93 VAL N N 123.572 0.066 1 534 92 94 TYR C C 179.087 0.018 1 535 92 94 TYR CA C 60.830 0.105 1 536 92 94 TYR CB C 39.626 0.053 1 537 92 94 TYR CG C 129.879 0.086 1 538 92 94 TYR CD1 C 133.889 0.081 1 539 92 94 TYR CD2 C 133.889 0.081 1 540 92 94 TYR N N 121.264 0.000 1 541 93 95 GLN C C 179.308 0.034 1 542 93 95 GLN CA C 58.372 0.036 1 543 93 95 GLN CB C 28.680 0.009 1 544 93 95 GLN CG C 34.659 0.019 1 545 93 95 GLN CD C 180.548 0.063 1 546 93 95 GLN N N 115.011 0.064 1 547 94 96 SER C C 175.238 0.087 1 548 94 96 SER CA C 61.299 0.071 1 549 94 96 SER CB C 62.805 0.072 1 550 94 96 SER N N 115.462 0.046 1 551 95 97 TYR C C 175.581 0.000 1 552 95 97 TYR CA C 58.030 0.037 1 553 95 97 TYR N N 119.245 0.034 1 554 96 98 GLN C C 173.897 0.075 1 555 96 98 GLN CA C 54.724 0.068 1 556 96 98 GLN CB C 28.735 0.035 1 557 96 98 GLN CG C 33.971 0.190 1 558 96 98 GLN CD C 180.183 0.067 1 559 97 99 PRO CA C 63.282 0.000 1 560 97 99 PRO CB C 32.012 0.000 1 561 97 99 PRO N N 130.147 0.194 1 562 98 100 ARG C C 177.007 0.079 1 563 98 100 ARG CA C 56.236 0.015 1 564 98 100 ARG CB C 31.651 0.086 1 565 98 100 ARG CD C 43.502 0.122 1 566 99 101 THR C C 174.261 0.081 1 567 99 101 THR CA C 62.015 0.016 1 568 99 101 THR CB C 70.356 0.099 1 569 99 101 THR CG2 C 22.037 0.000 1 570 100 102 SER CA C 60.475 0.000 1 571 100 102 SER CB C 65.384 0.000 1 stop_ save_