data_27468 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isoleucine-, leucine-, valine-, alanine-, methionine-, threonine-methyl and backbone chemical shift assignment of gp17.1 ; _BMRB_accession_number 27468 _BMRB_flat_file_name bmr27468.str _Entry_type original _Submission_date 2018-04-30 _Accession_date 2018-04-30 _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 Zinke Maximilian . . 2 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 "13C chemical shifts" 503 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-29 update author 'update chemical shifts, etc.' 2018-11-07 update BMRB 'update entry citation' 2018-07-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27099 'Entry containing backbone resonances for this molecular system' stop_ _Original_release_date 2018-04-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein-Protein Interfaces Probed by Methyl Labeling and Proton-Detected Solid-State NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29917302 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zinke Maximilian . . 2 Fricke Pascal . . 3 Lange Sascha . . 4 Zinn-Justin Sophie . . 5 Lange Adam . . stop_ _Journal_abbreviation Chemphyschem _Journal_name_full 'Chemphyschem : a European journal of chemical physics and physical chemistry' _Journal_volume 19 _Journal_issue 19 _Journal_ISSN 1439-7641 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2457 _Page_last 2460 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'gp17.1 phage tail' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'gp17.1 phage tail' $gp17.1 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_gp17.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gp17.1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 185 _Mol_residue_sequence ; MGMPETPIMGQDVKYLFQSI DAATGSAPLFPAYQTDGSVS GERELFDEQTKNGRILGPGS VADSGEVTYYGKRGDAGQKA IEDAYQNGKQIKFWRVDTVK NENDKYDAQFGFAYIESREY SDGVEGAVEISISLQVIGEL KNGEIDTLPEEIVNVSKGGY DFQQPGQTTGEAPGTVPAPH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 GLY 3 1 MET 4 2 PRO 5 3 GLU 6 4 THR 7 5 PRO 8 6 ILE 9 7 MET 10 8 GLY 11 9 GLN 12 10 ASP 13 11 VAL 14 12 LYS 15 13 TYR 16 14 LEU 17 15 PHE 18 16 GLN 19 17 SER 20 18 ILE 21 19 ASP 22 20 ALA 23 21 ALA 24 22 THR 25 23 GLY 26 24 SER 27 25 ALA 28 26 PRO 29 27 LEU 30 28 PHE 31 29 PRO 32 30 ALA 33 31 TYR 34 32 GLN 35 33 THR 36 34 ASP 37 35 GLY 38 36 SER 39 37 VAL 40 38 SER 41 39 GLY 42 40 GLU 43 41 ARG 44 42 GLU 45 43 LEU 46 44 PHE 47 45 ASP 48 46 GLU 49 47 GLN 50 48 THR 51 49 LYS 52 50 ASN 53 51 GLY 54 52 ARG 55 53 ILE 56 54 LEU 57 55 GLY 58 56 PRO 59 57 GLY 60 58 SER 61 59 VAL 62 60 ALA 63 61 ASP 64 62 SER 65 63 GLY 66 64 GLU 67 65 VAL 68 66 THR 69 67 TYR 70 68 TYR 71 69 GLY 72 70 LYS 73 71 ARG 74 72 GLY 75 73 ASP 76 74 ALA 77 75 GLY 78 76 GLN 79 77 LYS 80 78 ALA 81 79 ILE 82 80 GLU 83 81 ASP 84 82 ALA 85 83 TYR 86 84 GLN 87 85 ASN 88 86 GLY 89 87 LYS 90 88 GLN 91 89 ILE 92 90 LYS 93 91 PHE 94 92 TRP 95 93 ARG 96 94 VAL 97 95 ASP 98 96 THR 99 97 VAL 100 98 LYS 101 99 ASN 102 100 GLU 103 101 ASN 104 102 ASP 105 103 LYS 106 104 TYR 107 105 ASP 108 106 ALA 109 107 GLN 110 108 PHE 111 109 GLY 112 110 PHE 113 111 ALA 114 112 TYR 115 113 ILE 116 114 GLU 117 115 SER 118 116 ARG 119 117 GLU 120 118 TYR 121 119 SER 122 120 ASP 123 121 GLY 124 122 VAL 125 123 GLU 126 124 GLY 127 125 ALA 128 126 VAL 129 127 GLU 130 128 ILE 131 129 SER 132 130 ILE 133 131 SER 134 132 LEU 135 133 GLN 136 134 VAL 137 135 ILE 138 136 GLY 139 137 GLU 140 138 LEU 141 139 LYS 142 140 ASN 143 141 GLY 144 142 GLU 145 143 ILE 146 144 ASP 147 145 THR 148 146 LEU 149 147 PRO 150 148 GLU 151 149 GLU 152 150 ILE 153 151 VAL 154 152 ASN 155 153 VAL 156 154 SER 157 155 LYS 158 156 GLY 159 157 GLY 160 158 TYR 161 159 ASP 162 160 PHE 163 161 GLN 164 162 GLN 165 163 PRO 166 164 GLY 167 165 GLN 168 166 THR 169 167 THR 170 168 GLY 171 169 GLU 172 170 ALA 173 171 PRO 174 172 GLY 175 173 THR 176 174 VAL 177 175 PRO 178 176 ALA 179 177 PRO 180 178 HIS 181 179 HIS 182 180 HIS 183 181 HIS 184 182 HIS 185 183 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gp17.1 'SPP1 bacteriophage' 38018 Viruses . SPP1 bacteriophage 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 $gp17.1 'recombinant technology' . Escherichia coli . pETM-13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_sample_deut _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg '[u-2H13C15N; 100% back-exchange]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_2_sample_ile _Saveframe_category sample _Sample_type solid _Details 'based on the methyl-precursor 2-Ketobutyric acid-4-13C-3,3-d2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg '[isoleucine-(1HD1, 13CD1)-u-15N; 100% back-exchange]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_3_sample_ala _Saveframe_category sample _Sample_type solid _Details 'based on the SLAM-AB Kit from NMR-Bio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg '[alanine-(1HB, 13CB)-u-15N; 100% back-exchange]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_4_sample_LV _Saveframe_category sample _Sample_type solid _Details 'based on the DLAM-LVproR Kit from NMR-Bio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg '[leucine-(1HD, 13CD)proR-valine-(1HG, 13CG)proR-u-15N; 100% back-exchange]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_5_sample_threonine _Saveframe_category sample _Sample_type solid _Details 'based on the SLAM-T Kit from NMR-Bio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg '[threonine-(1HG2, 13CG2)-u-15N; 100% back-exchange]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_6_sample_methionine _Saveframe_category sample _Sample_type solid _Details 'based on the SLAM-ME Kit from NMR-Bio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg '[methionine-(1HE, 13CE)-u-15N; 100% back-exchange]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ save_sample_7_sample_QLAM _Saveframe_category sample _Sample_type solid _Details 'based on the QLAM-AILV Kit from NMR-Bio' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gp17.1 13 mg ; [alanine-(1HB, 13CB)- isoleucine-(1HD1, 13CD1)-( 1HG2, 13CG2)-leucine-(1HD, 13CD)proR/proS-valine-(1HG, 13CG)proR/proS- u-15N; 100% back-exchange] ; 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ 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 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_hNH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hNH' _Sample_label $sample_1_sample_deut save_ save_3D_hCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCANH' _Sample_label $sample_1_sample_deut save_ save_3D_hCONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hCONH' _Sample_label $sample_1_sample_deut save_ save_4D_hCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D hCACONH' _Sample_label $sample_1_sample_deut save_ save_4D_hCOCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D hCOCANH' _Sample_label $sample_1_sample_deut save_ save_4D_hCBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D hCBCANH' _Sample_label $sample_1_sample_deut save_ save_2D_hCH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _Sample_label $sample_2_sample_ile save_ save_2D_HccanH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HccanH' _Sample_label $sample_2_sample_ile save_ save_3D_HNhH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNhH' _Sample_label $sample_2_sample_ile save_ save_3D_HChH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HChH' _Sample_label $sample_2_sample_ile save_ save_2D_hCH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _Sample_label $sample_3_sample_ala save_ save_3D_HNhH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNhH' _Sample_label $sample_3_sample_ala save_ save_2D_hCH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _Sample_label $sample_4_sample_LV save_ save_3D_HNhH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNhH' _Sample_label $sample_4_sample_LV save_ save_3D_HChH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HChH' _Sample_label $sample_4_sample_LV save_ save_2D_hCH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _Sample_label $sample_5_sample_threonine save_ save_3D_HNhH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNhH' _Sample_label $sample_5_sample_threonine save_ save_2D_hCH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _Sample_label $sample_6_sample_methionine save_ save_3D_HNhH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNhH' _Sample_label $sample_6_sample_methionine save_ save_2D_hCH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D hCH' _Sample_label $sample_7_sample_QLAM save_ save_2D_HccanH_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HccanH' _Sample_label $sample_7_sample_QLAM 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' 0.5 . M pH 7.4 . pH pressure 1 . atm temperature 291 . 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 'methyl carbon chemical shifts are derived from the methyl labeled samples and not sample_deut.' loop_ _Software_label $TOPSPIN $CcpNMR stop_ loop_ _Experiment_label '3D hCANH' '3D hCONH' '4D hCACONH' '4D hCOCANH' '4D hCBCANH' '2D hCH' '2D HccanH' stop_ loop_ _Sample_label $sample_1_sample_deut $sample_2_sample_ile $sample_3_sample_ala $sample_4_sample_LV $sample_5_sample_threonine $sample_6_sample_methionine $sample_7_sample_QLAM stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'gp17.1 phage tail' _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 5 7 PRO C C 175.901 0.010 1 2 5 7 PRO CA C 62.298 0.000 1 3 6 8 ILE H H 8.408 0.016 1 4 6 8 ILE HG2 H 0.969 0.000 1 5 6 8 ILE HD1 H 0.905 0.006 1 6 6 8 ILE C C 175.735 0.031 1 7 6 8 ILE CA C 62.433 0.102 1 8 6 8 ILE CB C 38.633 0.000 1 9 6 8 ILE CG1 C 27.729 0.000 1 10 6 8 ILE CG2 C 17.602 0.000 1 11 6 8 ILE CD1 C 14.163 0.029 1 12 6 8 ILE N N 122.308 0.125 1 13 7 9 MET H H 9.277 0.020 1 14 7 9 MET HE H 2.105 0.000 1 15 7 9 MET C C 178.302 0.047 1 16 7 9 MET CA C 52.703 0.133 1 17 7 9 MET CB C 29.529 0.000 1 18 7 9 MET CE C 17.072 0.000 1 19 7 9 MET N N 127.300 0.131 1 20 8 10 GLY H H 9.068 0.012 1 21 8 10 GLY C C 177.162 0.044 1 22 8 10 GLY CA C 47.543 0.101 1 23 8 10 GLY N N 112.713 0.126 1 24 9 11 GLN H H 9.150 0.018 1 25 9 11 GLN C C 175.252 0.038 1 26 9 11 GLN CA C 57.836 0.117 1 27 9 11 GLN CB C 27.847 0.000 1 28 9 11 GLN N N 116.050 0.143 1 29 10 12 ASP H H 7.580 0.025 1 30 10 12 ASP C C 176.663 0.014 1 31 10 12 ASP CA C 54.955 0.137 1 32 10 12 ASP CB C 41.153 0.000 1 33 10 12 ASP N N 114.313 0.148 1 34 11 13 VAL H H 7.711 0.016 1 35 11 13 VAL C C 174.535 0.016 1 36 11 13 VAL CA C 61.435 0.146 1 37 11 13 VAL CB C 30.578 0.000 1 38 11 13 VAL N N 125.615 0.096 1 39 12 14 LYS H H 8.967 0.016 1 40 12 14 LYS C C 174.148 0.014 1 41 12 14 LYS CA C 54.594 0.112 1 42 12 14 LYS CB C 34.238 0.000 1 43 12 14 LYS N N 125.442 0.146 1 44 13 15 TYR H H 8.305 0.033 1 45 13 15 TYR C C 175.239 0.016 1 46 13 15 TYR CA C 57.109 0.062 1 47 13 15 TYR CB C 37.228 0.000 1 48 13 15 TYR N N 122.899 0.123 1 49 14 16 LEU H H 9.392 0.008 1 50 14 16 LEU HD1 H 0.466 0.000 1 51 14 16 LEU C C 175.842 0.011 1 52 14 16 LEU CA C 51.963 0.112 1 53 14 16 LEU CB C 43.671 0.000 1 54 14 16 LEU CD1 C 26.496 0.000 1 55 14 16 LEU N N 122.897 0.130 1 56 15 17 PHE H H 9.197 0.008 1 57 15 17 PHE C C 175.101 0.023 1 58 15 17 PHE CA C 56.275 0.096 1 59 15 17 PHE CB C 44.433 0.000 1 60 15 17 PHE N N 116.077 0.132 1 61 16 18 GLN H H 9.328 0.011 1 62 16 18 GLN C C 173.543 0.000 1 63 16 18 GLN CA C 56.359 0.110 1 64 16 18 GLN CB C 34.612 0.000 1 65 16 18 GLN N N 119.511 0.148 1 66 17 19 SER H H 9.922 0.023 1 67 17 19 SER C C 178.400 0.020 1 68 17 19 SER CA C 57.394 0.120 1 69 17 19 SER CB C 63.188 0.000 1 70 17 19 SER N N 123.003 0.121 1 71 18 20 ILE H H 9.490 0.031 1 72 18 20 ILE HG2 H 1.048 0.000 1 73 18 20 ILE HD1 H 1.010 0.007 1 74 18 20 ILE C C 175.362 0.039 1 75 18 20 ILE CA C 64.203 0.121 1 76 18 20 ILE CG1 C 23.829 0.026 1 77 18 20 ILE CG2 C 19.377 0.000 1 78 18 20 ILE CD1 C 15.846 0.005 1 79 18 20 ILE N N 122.072 0.206 1 80 19 21 ASP H H 8.241 0.012 1 81 19 21 ASP C C 176.768 0.023 1 82 19 21 ASP CA C 53.781 0.103 1 83 19 21 ASP CB C 40.594 0.000 1 84 19 21 ASP N N 117.495 0.130 1 85 20 22 ALA H H 7.233 0.011 1 86 20 22 ALA HB H 1.628 0.012 1 87 20 22 ALA C C 178.640 0.010 1 88 20 22 ALA CA C 52.614 0.091 1 89 20 22 ALA CB C 18.484 0.002 1 90 20 22 ALA N N 122.592 0.117 1 91 21 23 ALA H H 8.815 0.027 1 92 21 23 ALA HB H 1.537 0.007 1 93 21 23 ALA C C 180.033 0.012 1 94 21 23 ALA CA C 51.574 0.105 1 95 21 23 ALA CB C 19.475 0.008 1 96 21 23 ALA N N 126.318 0.140 1 97 22 24 THR H H 9.050 0.034 1 98 22 24 THR HG2 H 1.241 0.000 1 99 22 24 THR C C 176.107 0.036 1 100 22 24 THR CA C 63.250 0.106 1 101 22 24 THR CB C 67.733 0.000 1 102 22 24 THR CG2 C 22.773 0.000 1 103 22 24 THR N N 115.106 0.101 1 104 23 25 GLY H H 9.895 0.010 1 105 23 25 GLY C C 174.704 0.004 1 106 23 25 GLY CA C 44.291 0.121 1 107 23 25 GLY N N 111.309 0.157 1 108 24 26 SER H H 7.459 0.013 1 109 24 26 SER C C 173.423 0.026 1 110 24 26 SER CA C 59.860 0.111 1 111 24 26 SER CB C 63.355 0.000 1 112 24 26 SER N N 115.828 0.141 1 113 25 27 ALA H H 8.568 0.014 1 114 25 27 ALA HB H 1.441 0.006 1 115 25 27 ALA C C 175.904 0.000 1 116 25 27 ALA CA C 49.975 0.087 1 117 25 27 ALA CB C 17.838 0.008 1 118 25 27 ALA N N 126.513 0.097 1 119 26 28 PRO C C 173.325 0.059 1 120 26 28 PRO CA C 61.966 0.000 1 121 27 29 LEU H H 9.156 0.010 1 122 27 29 LEU HD1 H 0.900 0.000 1 123 27 29 LEU C C 176.547 0.029 1 124 27 29 LEU CA C 52.962 0.104 1 125 27 29 LEU CB C 43.561 0.000 1 126 27 29 LEU CD1 C 26.535 0.000 1 127 27 29 LEU N N 115.277 0.168 1 128 28 30 PHE H H 9.356 0.015 1 129 28 30 PHE C C 172.720 0.000 1 130 28 30 PHE CA C 50.631 0.039 1 131 28 30 PHE CB C 39.244 0.000 1 132 28 30 PHE N N 123.024 0.322 1 133 29 31 PRO C C 175.664 0.057 1 134 29 31 PRO CA C 62.922 0.000 1 135 30 32 ALA H H 7.917 0.018 1 136 30 32 ALA HB H 0.729 0.022 1 137 30 32 ALA C C 174.582 0.024 1 138 30 32 ALA CA C 52.121 0.114 1 139 30 32 ALA CB C 20.174 0.000 1 140 30 32 ALA N N 126.753 0.108 1 141 31 33 TYR H H 8.541 0.013 1 142 31 33 TYR C C 176.308 0.038 1 143 31 33 TYR CA C 53.716 0.091 1 144 31 33 TYR CB C 33.029 0.000 1 145 31 33 TYR N N 107.565 0.125 1 146 32 34 GLN H H 9.850 0.023 1 147 32 34 GLN C C 178.152 0.018 1 148 32 34 GLN CA C 57.506 0.107 1 149 32 34 GLN CB C 28.992 0.000 1 150 32 34 GLN N N 116.498 0.166 1 151 33 35 THR H H 9.119 0.011 1 152 33 35 THR C C 174.964 0.000 1 153 33 35 THR CA C 60.847 0.122 1 154 33 35 THR CG2 C 21.420 0.000 1 155 33 35 THR N N 112.325 0.108 1 156 34 36 ASP C C 175.507 0.014 1 157 34 36 ASP CA C 52.762 0.000 1 158 35 37 GLY H H 8.437 0.025 1 159 35 37 GLY C C 170.795 0.020 1 160 35 37 GLY CA C 45.466 0.106 1 161 35 37 GLY N N 113.580 0.114 1 162 36 38 SER H H 9.423 0.011 1 163 36 38 SER C C 173.953 0.026 1 164 36 38 SER CA C 57.776 0.124 1 165 36 38 SER CB C 65.676 0.000 1 166 36 38 SER N N 117.944 0.162 1 167 37 39 VAL H H 8.192 0.010 1 168 37 39 VAL C C 174.629 0.033 1 169 37 39 VAL CA C 61.376 0.111 1 170 37 39 VAL CB C 35.771 0.000 1 171 37 39 VAL N N 116.769 0.174 1 172 38 40 SER H H 9.200 0.012 1 173 38 40 SER C C 172.610 0.040 1 174 38 40 SER CA C 56.909 0.107 1 175 38 40 SER CB C 64.114 0.000 1 176 38 40 SER N N 120.904 0.128 1 177 39 41 GLY H H 8.535 0.013 1 178 39 41 GLY C C 173.206 0.018 1 179 39 41 GLY CA C 45.922 0.119 1 180 39 41 GLY N N 114.895 0.152 1 181 40 42 GLU H H 8.552 0.012 1 182 40 42 GLU C C 175.337 0.000 1 183 40 42 GLU CA C 54.763 0.136 1 184 40 42 GLU CB C 32.724 0.000 1 185 40 42 GLU N N 122.707 0.173 1 186 43 45 LEU HD1 H 0.832 0.000 5 187 43 45 LEU CD1 C 27.445 0.000 5 188 44 46 PHE C C 173.881 0.013 1 189 44 46 PHE CA C 57.863 0.000 1 190 45 47 ASP H H 8.239 0.025 1 191 45 47 ASP C C 175.522 0.022 1 192 45 47 ASP CA C 52.516 0.098 1 193 45 47 ASP CB C 40.747 0.000 1 194 45 47 ASP N N 128.897 0.114 1 195 46 48 GLU H H 8.297 0.042 1 196 46 48 GLU C C 175.819 0.041 1 197 46 48 GLU CA C 52.953 0.116 1 198 46 48 GLU CB C 33.603 0.000 1 199 46 48 GLU N N 119.758 0.140 1 200 47 49 GLN H H 8.728 0.011 1 201 47 49 GLN C C 175.645 0.006 1 202 47 49 GLN CA C 55.419 0.105 1 203 47 49 GLN CB C 29.011 0.000 1 204 47 49 GLN N N 119.547 0.169 1 205 48 50 THR H H 7.585 0.025 1 206 48 50 THR C C 177.206 0.010 1 207 48 50 THR CA C 60.436 0.101 1 208 48 50 THR N N 109.498 0.159 1 209 49 51 LYS H H 9.710 0.019 1 210 49 51 LYS C C 174.990 0.072 1 211 49 51 LYS CA C 58.872 0.105 1 212 49 51 LYS CB C 30.141 0.000 1 213 49 51 LYS N N 118.767 0.107 1 214 50 52 ASN H H 8.645 0.009 1 215 50 52 ASN C C 174.001 0.058 1 216 50 52 ASN CA C 54.382 0.135 1 217 50 52 ASN CB C 39.974 0.000 1 218 50 52 ASN N N 114.933 0.124 1 219 51 53 GLY H H 7.801 0.015 1 220 51 53 GLY C C 173.467 0.020 1 221 51 53 GLY CA C 43.395 0.110 1 222 51 53 GLY N N 108.425 0.121 1 223 52 54 ARG H H 8.742 0.014 1 224 52 54 ARG C C 176.186 0.028 1 225 52 54 ARG CA C 56.346 0.101 1 226 52 54 ARG CB C 30.884 0.000 1 227 52 54 ARG N N 123.817 0.130 1 228 53 55 ILE H H 9.506 0.013 1 229 53 55 ILE HG2 H 0.930 0.000 1 230 53 55 ILE HD1 H 0.517 0.019 1 231 53 55 ILE C C 173.081 0.025 1 232 53 55 ILE CA C 59.785 0.137 1 233 53 55 ILE CB C 38.221 0.000 1 234 53 55 ILE CG1 C 25.965 0.028 1 235 53 55 ILE CG2 C 17.769 0.000 1 236 53 55 ILE CD1 C 12.809 0.007 1 237 53 55 ILE N N 130.115 0.121 1 238 54 56 LEU H H 8.151 0.021 1 239 54 56 LEU HD1 H 0.832 0.000 5 240 54 56 LEU C C 177.329 0.035 1 241 54 56 LEU CA C 52.559 0.131 1 242 54 56 LEU CB C 42.333 0.000 1 243 54 56 LEU CD1 C 27.445 0.000 5 244 54 56 LEU N N 126.043 0.173 1 245 59 61 VAL C C 175.521 0.020 1 246 59 61 VAL CA C 60.716 0.000 1 247 60 62 ALA H H 8.851 0.011 1 248 60 62 ALA HB H 1.561 0.009 1 249 60 62 ALA C C 175.979 0.042 1 250 60 62 ALA CA C 52.312 0.112 1 251 60 62 ALA CB C 21.606 0.070 1 252 60 62 ALA N N 127.344 0.257 1 253 61 63 ASP H H 9.882 0.026 1 254 61 63 ASP C C 175.944 0.018 1 255 61 63 ASP CA C 53.630 0.088 1 256 61 63 ASP CB C 43.700 0.000 1 257 61 63 ASP N N 125.002 0.146 1 258 62 64 SER H H 9.468 0.016 1 259 62 64 SER C C 172.444 0.096 1 260 62 64 SER CA C 57.054 0.135 1 261 62 64 SER CB C 65.732 0.000 1 262 62 64 SER N N 115.664 0.129 1 263 63 65 GLY H H 8.771 0.011 1 264 63 65 GLY C C 171.773 0.022 1 265 63 65 GLY CA C 45.456 0.093 1 266 63 65 GLY N N 104.850 0.145 1 267 64 66 GLU H H 9.385 0.022 1 268 64 66 GLU C C 174.512 0.018 1 269 64 66 GLU CA C 54.945 0.093 1 270 64 66 GLU CB C 33.510 0.000 1 271 64 66 GLU N N 120.756 0.156 1 272 65 67 VAL H H 8.108 0.021 1 273 65 67 VAL C C 173.468 0.018 1 274 65 67 VAL CA C 61.148 0.117 1 275 65 67 VAL CB C 35.273 0.000 1 276 65 67 VAL CG1 C 21.062 0.000 1 277 65 67 VAL N N 117.754 0.161 1 278 66 68 THR H H 8.067 0.013 1 279 66 68 THR HG2 H 1.096 0.000 1 280 66 68 THR C C 173.073 0.021 1 281 66 68 THR CA C 61.095 0.145 1 282 66 68 THR CB C 71.207 0.000 1 283 66 68 THR CG2 C 21.353 0.000 1 284 66 68 THR N N 121.571 0.136 1 285 67 69 TYR H H 8.630 0.011 1 286 67 69 TYR C C 175.845 0.012 1 287 67 69 TYR CA C 53.156 0.116 1 288 67 69 TYR CB C 39.495 0.000 1 289 67 69 TYR N N 123.452 0.143 1 290 68 70 TYR H H 8.448 0.009 1 291 68 70 TYR C C 177.858 0.019 1 292 68 70 TYR CA C 54.091 0.112 1 293 68 70 TYR CB C 37.024 0.000 1 294 68 70 TYR N N 117.935 0.142 1 295 69 71 GLY H H 8.730 0.013 1 296 69 71 GLY C C 172.182 0.028 1 297 69 71 GLY CA C 46.779 0.109 1 298 69 71 GLY N N 106.761 0.112 1 299 70 72 LYS H H 9.094 0.010 1 300 70 72 LYS C C 175.925 0.017 1 301 70 72 LYS CA C 55.484 0.101 1 302 70 72 LYS CB C 34.679 0.000 1 303 70 72 LYS CG C 24.439 0.000 1 304 70 72 LYS CD C 29.056 0.000 1 305 70 72 LYS N N 126.726 0.133 1 306 71 73 ARG H H 8.864 0.009 1 307 71 73 ARG C C 178.291 0.018 1 308 71 73 ARG CA C 57.994 0.125 1 309 71 73 ARG CB C 28.386 0.000 1 310 71 73 ARG N N 128.188 0.145 1 311 72 74 GLY H H 9.111 0.020 1 312 72 74 GLY C C 174.341 0.013 1 313 72 74 GLY CA C 45.638 0.082 1 314 72 74 GLY N N 111.672 0.091 1 315 73 75 ASP H H 7.392 0.014 1 316 73 75 ASP C C 176.770 0.036 1 317 73 75 ASP CA C 55.325 0.107 1 318 73 75 ASP CB C 43.905 0.000 1 319 73 75 ASP N N 120.113 0.130 1 320 74 76 ALA H H 9.263 0.012 1 321 74 76 ALA HB H 1.625 0.007 1 322 74 76 ALA C C 180.924 0.021 1 323 74 76 ALA CA C 55.362 0.106 1 324 74 76 ALA CB C 18.958 0.024 1 325 74 76 ALA N N 130.870 0.134 1 326 75 77 GLY H H 8.855 0.017 1 327 75 77 GLY C C 174.200 0.028 1 328 75 77 GLY CA C 47.394 0.081 1 329 75 77 GLY N N 107.611 0.102 1 330 76 78 GLN H H 8.634 0.033 1 331 76 78 GLN C C 179.920 0.040 1 332 76 78 GLN CA C 59.853 0.137 1 333 76 78 GLN CB C 25.831 0.000 1 334 76 78 GLN N N 121.145 0.145 1 335 77 79 LYS H H 8.397 0.021 1 336 77 79 LYS C C 178.228 0.035 1 337 77 79 LYS CA C 59.184 0.090 1 338 77 79 LYS CB C 31.211 0.000 1 339 77 79 LYS N N 120.649 0.126 1 340 78 80 ALA H H 8.019 0.013 1 341 78 80 ALA HB H 1.561 0.006 1 342 78 80 ALA C C 181.310 0.019 1 343 78 80 ALA CA C 54.735 0.102 1 344 78 80 ALA CB C 17.448 0.065 1 345 78 80 ALA N N 122.339 0.122 1 346 79 81 ILE H H 7.363 0.022 1 347 79 81 ILE HG2 H 0.955 0.000 1 348 79 81 ILE HD1 H -0.083 0.009 1 349 79 81 ILE C C 176.639 0.033 1 350 79 81 ILE CA C 65.210 0.095 1 351 79 81 ILE CB C 37.201 0.000 1 352 79 81 ILE CG1 C 29.715 0.062 1 353 79 81 ILE CG2 C 17.137 0.000 1 354 79 81 ILE CD1 C 12.956 0.015 1 355 79 81 ILE N N 120.200 0.114 1 356 80 82 GLU H H 7.776 0.010 1 357 80 82 GLU C C 178.552 0.072 1 358 80 82 GLU CA C 58.509 0.101 1 359 80 82 GLU CB C 28.212 0.000 1 360 80 82 GLU N N 121.081 0.175 1 361 81 83 ASP H H 8.554 0.011 1 362 81 83 ASP C C 178.500 0.021 1 363 81 83 ASP CA C 57.059 0.118 1 364 81 83 ASP CB C 41.665 0.000 1 365 81 83 ASP N N 117.868 0.139 1 366 82 84 ALA H H 7.901 0.012 1 367 82 84 ALA HB H 1.721 0.008 1 368 82 84 ALA C C 180.115 0.054 1 369 82 84 ALA CA C 55.493 0.106 1 370 82 84 ALA CB C 17.878 0.004 1 371 82 84 ALA N N 121.921 0.273 1 372 83 85 TYR H H 9.024 0.016 1 373 83 85 TYR C C 179.428 0.040 1 374 83 85 TYR CA C 61.762 0.125 1 375 83 85 TYR CB C 36.934 0.000 1 376 83 85 TYR N N 118.269 0.135 1 377 84 86 GLN H H 9.369 0.012 1 378 84 86 GLN C C 177.644 0.036 1 379 84 86 GLN CA C 58.662 0.126 1 380 84 86 GLN CB C 28.212 0.000 1 381 84 86 GLN N N 119.556 0.125 1 382 85 87 ASN H H 7.711 0.034 1 383 85 87 ASN C C 175.090 0.043 1 384 85 87 ASN CA C 53.310 0.121 1 385 85 87 ASN CB C 39.405 0.000 1 386 85 87 ASN N N 111.607 0.169 1 387 86 88 GLY H H 7.755 0.020 1 388 86 88 GLY C C 173.790 0.031 1 389 86 88 GLY CA C 46.759 0.146 1 390 86 88 GLY N N 112.533 0.132 1 391 87 89 LYS H H 8.366 0.044 1 392 87 89 LYS C C 176.656 0.012 1 393 87 89 LYS CA C 54.214 0.175 1 394 87 89 LYS CB C 34.849 0.000 1 395 87 89 LYS N N 117.702 0.029 1 396 88 90 GLN H H 8.355 0.008 1 397 88 90 GLN C C 174.402 0.039 1 398 88 90 GLN CA C 55.293 0.109 1 399 88 90 GLN CB C 29.628 0.000 1 400 88 90 GLN N N 119.822 0.148 1 401 89 91 ILE H H 9.223 0.014 1 402 89 91 ILE HG2 H 0.869 0.000 1 403 89 91 ILE HD1 H 0.967 0.011 1 404 89 91 ILE C C 172.499 0.013 1 405 89 91 ILE CA C 60.366 0.138 1 406 89 91 ILE CB C 42.480 0.000 1 407 89 91 ILE CG1 C 28.834 0.016 1 408 89 91 ILE CG2 C 14.040 0.000 1 409 89 91 ILE CD1 C 15.162 0.008 1 410 89 91 ILE N N 117.805 0.220 1 411 90 92 LYS H H 7.962 0.014 1 412 90 92 LYS C C 175.434 0.036 1 413 90 92 LYS CA C 55.551 0.131 1 414 90 92 LYS CB C 32.308 0.000 1 415 90 92 LYS N N 123.786 0.145 1 416 91 93 PHE H H 8.241 0.013 1 417 91 93 PHE C C 170.702 0.038 1 418 91 93 PHE CA C 54.831 0.111 1 419 91 93 PHE CB C 42.867 0.000 1 420 91 93 PHE N N 120.440 0.160 1 421 92 94 TRP H H 8.679 0.010 1 422 92 94 TRP HE1 H 9.800 0.000 1 423 92 94 TRP C C 174.680 0.028 1 424 92 94 TRP CA C 55.755 0.112 1 425 92 94 TRP CB C 34.185 0.000 1 426 92 94 TRP N N 118.153 0.106 1 427 92 94 TRP NE1 N 128.432 0.000 1 428 93 95 ARG H H 8.264 0.025 1 429 93 95 ARG C C 175.597 0.028 1 430 93 95 ARG CA C 54.819 0.113 1 431 93 95 ARG CB C 30.584 0.000 1 432 93 95 ARG N N 123.991 0.222 1 433 94 96 VAL H H 8.631 0.030 1 434 94 96 VAL HG1 H 0.663 0.000 1 435 94 96 VAL C C 173.375 0.026 1 436 94 96 VAL CA C 60.592 0.108 1 437 94 96 VAL CB C 34.237 0.000 1 438 94 96 VAL CG1 C 20.975 0.000 1 439 94 96 VAL N N 125.530 0.143 1 440 95 97 ASP H H 8.491 0.010 1 441 95 97 ASP C C 176.964 0.037 1 442 95 97 ASP CA C 53.013 0.103 1 443 95 97 ASP CB C 39.962 0.000 1 444 95 97 ASP N N 126.878 0.166 1 445 96 98 THR H H 8.378 0.009 1 446 96 98 THR HG2 H 0.946 0.000 1 447 96 98 THR C C 173.207 0.023 1 448 96 98 THR CA C 63.233 0.137 1 449 96 98 THR CG2 C 22.370 0.000 1 450 96 98 THR N N 114.290 0.105 1 451 97 99 VAL H H 8.044 0.012 1 452 97 99 VAL HG1 H 0.924 0.000 1 453 97 99 VAL C C 175.512 0.027 1 454 97 99 VAL CA C 62.509 0.139 1 455 97 99 VAL CB C 29.932 0.000 1 456 97 99 VAL CG1 C 20.451 0.000 1 457 97 99 VAL N N 125.275 0.188 1 458 98 100 LYS H H 8.389 0.018 1 459 98 100 LYS C C 176.857 0.030 1 460 98 100 LYS CA C 57.626 0.114 1 461 98 100 LYS CB C 32.544 0.000 1 462 98 100 LYS N N 128.835 0.092 1 463 99 101 ASN H H 9.138 0.007 1 464 99 101 ASN C C 178.393 0.061 1 465 99 101 ASN CA C 50.971 0.132 1 466 99 101 ASN CB C 38.429 0.000 1 467 99 101 ASN N N 121.912 0.099 1 468 100 102 GLU H H 8.854 0.015 1 469 100 102 GLU C C 176.784 0.048 1 470 100 102 GLU CA C 58.342 0.109 1 471 100 102 GLU CB C 28.403 0.000 1 472 100 102 GLU N N 117.563 0.124 1 473 101 103 ASN H H 8.238 0.015 1 474 101 103 ASN C C 174.460 0.030 1 475 101 103 ASN CA C 52.001 0.102 1 476 101 103 ASN CB C 38.277 0.000 1 477 101 103 ASN N N 118.096 0.127 1 478 102 104 ASP H H 8.392 0.023 1 479 102 104 ASP C C 173.907 0.023 1 480 102 104 ASP CA C 55.733 0.099 1 481 102 104 ASP CB C 39.020 0.000 1 482 102 104 ASP N N 116.740 0.162 1 483 103 105 LYS H H 7.448 0.018 1 484 103 105 LYS C C 172.926 0.042 1 485 103 105 LYS CA C 54.382 0.117 1 486 103 105 LYS CB C 35.706 0.000 1 487 103 105 LYS N N 118.383 0.174 1 488 104 106 TYR H H 8.185 0.013 1 489 104 106 TYR C C 176.705 0.031 1 490 104 106 TYR CA C 55.739 0.109 1 491 104 106 TYR CB C 38.257 0.000 1 492 104 106 TYR N N 116.043 0.129 1 493 105 107 ASP H H 9.966 0.014 1 494 105 107 ASP C C 176.047 0.044 1 495 105 107 ASP CA C 56.464 0.124 1 496 105 107 ASP CB C 41.146 0.000 1 497 105 107 ASP N N 126.791 0.134 1 498 106 108 ALA H H 8.849 0.012 1 499 106 108 ALA HB H 1.606 0.004 1 500 106 108 ALA C C 176.090 0.018 1 501 106 108 ALA CA C 50.654 0.106 1 502 106 108 ALA CB C 24.109 0.000 1 503 106 108 ALA N N 122.463 0.128 1 504 107 109 GLN H H 8.500 0.013 1 505 107 109 GLN C C 174.908 0.018 1 506 107 109 GLN CA C 55.493 0.101 1 507 107 109 GLN CB C 30.967 0.000 1 508 107 109 GLN N N 118.746 0.176 1 509 108 110 PHE H H 9.465 0.009 1 510 108 110 PHE C C 173.778 0.027 1 511 108 110 PHE CA C 54.833 0.105 1 512 108 110 PHE CB C 45.518 0.000 1 513 108 110 PHE N N 121.049 0.155 1 514 109 111 GLY H H 7.222 0.011 1 515 109 111 GLY C C 170.729 0.014 1 516 109 111 GLY CA C 44.883 0.093 1 517 109 111 GLY N N 112.097 0.114 1 518 110 112 PHE H H 7.323 0.015 1 519 110 112 PHE C C 175.773 0.016 1 520 110 112 PHE CA C 56.928 0.146 1 521 110 112 PHE CB C 41.054 0.000 1 522 110 112 PHE N N 115.125 0.183 1 523 111 113 ALA H H 9.344 0.008 1 524 111 113 ALA HB H 1.086 0.020 1 525 111 113 ALA C C 175.861 0.040 1 526 111 113 ALA CA C 50.530 0.099 1 527 111 113 ALA CB C 24.334 0.018 1 528 111 113 ALA N N 122.627 0.153 1 529 112 114 TYR H H 8.343 0.012 1 530 112 114 TYR C C 175.815 0.017 1 531 112 114 TYR CA C 57.994 0.101 1 532 112 114 TYR CB C 41.610 0.000 1 533 112 114 TYR N N 113.265 0.168 1 534 113 115 ILE H H 10.249 0.027 1 535 113 115 ILE HG2 H 1.128 0.000 1 536 113 115 ILE C C 174.883 0.029 1 537 113 115 ILE CA C 60.565 0.168 1 538 113 115 ILE CG2 C 19.739 0.000 1 539 113 115 ILE N N 123.098 0.180 1 540 114 116 GLU H H 8.786 0.019 1 541 114 116 GLU C C 174.626 0.046 1 542 114 116 GLU CA C 56.769 0.156 1 543 114 116 GLU CB C 30.756 0.000 1 544 114 116 GLU N N 127.839 0.203 1 545 115 117 SER H H 7.644 0.018 1 546 115 117 SER C C 171.751 0.019 1 547 115 117 SER CA C 57.107 0.106 1 548 115 117 SER CB C 64.907 0.000 1 549 115 117 SER N N 110.202 0.181 1 550 116 118 ARG H H 8.402 0.008 1 551 116 118 ARG C C 175.260 0.044 1 552 116 118 ARG CA C 55.495 0.105 1 553 116 118 ARG CB C 27.165 0.000 1 554 116 118 ARG N N 121.608 0.160 1 555 117 119 GLU H H 9.247 0.013 1 556 117 119 GLU C C 174.282 0.045 1 557 117 119 GLU CA C 54.189 0.100 1 558 117 119 GLU CB C 33.395 0.000 1 559 117 119 GLU N N 132.797 0.124 1 560 118 120 TYR H H 9.402 0.009 1 561 118 120 TYR C C 175.318 0.096 1 562 118 120 TYR CA C 57.242 0.110 1 563 118 120 TYR CB C 39.728 0.000 1 564 118 120 TYR N N 123.817 0.136 1 565 119 121 SER H H 9.082 0.013 1 566 119 121 SER C C 173.783 0.026 1 567 119 121 SER CA C 57.072 0.106 1 568 119 121 SER CB C 63.215 0.000 1 569 119 121 SER N N 116.537 0.142 1 570 120 122 ASP H H 9.273 0.013 1 571 120 122 ASP C C 177.105 0.024 1 572 120 122 ASP CA C 52.750 0.120 1 573 120 122 ASP CB C 41.696 0.000 1 574 120 122 ASP N N 129.269 0.110 1 575 121 123 GLY H H 8.371 0.011 1 576 121 123 GLY C C 174.864 0.041 1 577 121 123 GLY CA C 46.337 0.078 1 578 121 123 GLY N N 112.612 0.132 1 579 122 124 VAL H H 7.931 0.023 1 580 122 124 VAL C C 175.874 0.030 1 581 122 124 VAL CA C 64.034 0.141 1 582 122 124 VAL CB C 31.203 0.000 1 583 122 124 VAL CG1 C 22.929 0.000 1 584 122 124 VAL N N 119.512 0.150 1 585 123 125 GLU H H 8.882 0.013 1 586 123 125 GLU C C 176.732 0.015 1 587 123 125 GLU CA C 56.866 0.080 1 588 123 125 GLU CB C 29.213 0.000 1 589 123 125 GLU N N 121.900 0.110 1 590 124 126 GLY H H 7.879 0.015 1 591 124 126 GLY C C 174.003 0.061 1 592 124 126 GLY CA C 44.693 0.047 1 593 124 126 GLY N N 107.693 0.112 1 594 125 127 ALA H H 8.826 0.020 1 595 125 127 ALA C C 178.684 0.033 1 596 125 127 ALA CA C 51.612 0.110 1 597 125 127 ALA CB C 18.798 0.000 1 598 125 127 ALA N N 126.266 0.108 1 599 126 128 VAL H H 9.236 0.016 1 600 126 128 VAL HG1 H 1.101 0.000 1 601 126 128 VAL C C 176.694 0.027 1 602 126 128 VAL CA C 63.598 0.120 1 603 126 128 VAL CB C 33.033 0.000 1 604 126 128 VAL CG1 C 19.770 0.000 1 605 126 128 VAL N N 124.325 0.176 1 606 127 129 GLU H H 8.694 0.019 1 607 127 129 GLU C C 175.493 0.018 1 608 127 129 GLU CA C 54.638 0.104 1 609 127 129 GLU CB C 31.811 0.000 1 610 127 129 GLU N N 126.939 0.217 1 611 128 130 ILE H H 9.683 0.013 1 612 128 130 ILE HG2 H 0.343 0.000 1 613 128 130 ILE HD1 H 1.127 0.008 1 614 128 130 ILE C C 174.177 0.022 1 615 128 130 ILE CA C 59.889 0.102 1 616 128 130 ILE CB C 37.262 0.000 1 617 128 130 ILE CG1 C 27.635 0.038 1 618 128 130 ILE CG2 C 17.385 0.000 1 619 128 130 ILE CD1 C 14.591 0.000 1 620 128 130 ILE N N 129.164 0.111 1 621 129 131 SER H H 8.448 0.010 1 622 129 131 SER C C 174.815 0.029 1 623 129 131 SER CA C 55.881 0.113 1 624 129 131 SER CB C 64.661 0.000 1 625 129 131 SER N N 118.211 0.135 1 626 130 132 ILE H H 8.948 0.013 1 627 130 132 ILE HG2 H 0.817 0.000 1 628 130 132 ILE HD1 H 0.801 0.009 1 629 130 132 ILE C C 175.062 0.052 1 630 130 132 ILE CA C 57.880 0.096 1 631 130 132 ILE CB C 40.703 0.000 1 632 130 132 ILE CG1 C 24.846 0.000 1 633 130 132 ILE CG2 C 17.758 0.000 1 634 130 132 ILE CD1 C 14.042 0.000 1 635 130 132 ILE N N 121.177 0.173 1 636 131 133 SER H H 7.926 0.036 1 637 131 133 SER C C 173.798 0.027 1 638 131 133 SER CA C 56.360 0.149 1 639 131 133 SER CB C 63.772 0.000 1 640 131 133 SER N N 116.070 0.164 1 641 132 134 LEU H H 9.521 0.015 1 642 132 134 LEU HD1 H 0.053 0.000 1 643 132 134 LEU C C 175.970 0.009 1 644 132 134 LEU CA C 53.431 0.093 1 645 132 134 LEU CB C 43.886 0.000 1 646 132 134 LEU CD1 C 24.243 0.000 1 647 132 134 LEU N N 125.770 0.113 1 648 133 135 GLN H H 9.022 0.016 1 649 133 135 GLN C C 174.615 0.079 1 650 133 135 GLN CA C 54.231 0.087 1 651 133 135 GLN CB C 29.234 0.000 1 652 133 135 GLN N N 120.111 0.121 1 653 134 136 VAL H H 7.771 0.029 1 654 134 136 VAL C C 175.922 0.027 1 655 134 136 VAL CA C 62.965 0.133 1 656 134 136 VAL CB C 31.223 0.000 1 657 134 136 VAL N N 123.827 0.305 1 658 135 137 ILE H H 9.008 0.021 1 659 135 137 ILE HG2 H 1.341 0.000 1 660 135 137 ILE HD1 H 0.581 0.014 1 661 135 137 ILE C C 176.046 0.028 1 662 135 137 ILE CA C 61.462 0.142 1 663 135 137 ILE CB C 37.941 0.000 1 664 135 137 ILE CG1 C 27.993 0.000 1 665 135 137 ILE CG2 C 17.345 0.000 1 666 135 137 ILE CD1 C 14.111 0.056 1 667 135 137 ILE N N 129.060 0.166 1 668 136 138 GLY H H 9.229 0.019 1 669 136 138 GLY C C 173.017 0.020 1 670 136 138 GLY CA C 46.427 0.117 1 671 136 138 GLY N N 119.071 0.084 1 672 137 139 GLU H H 7.658 0.008 1 673 137 139 GLU C C 174.365 0.025 1 674 137 139 GLU CA C 54.560 0.122 1 675 137 139 GLU CB C 31.462 0.000 1 676 137 139 GLU N N 126.259 0.143 1 677 138 140 LEU H H 9.829 0.021 1 678 138 140 LEU C C 178.491 0.045 1 679 138 140 LEU CA C 54.914 0.107 1 680 138 140 LEU CB C 42.331 0.000 1 681 138 140 LEU N N 120.831 0.194 1 682 139 141 LYS H H 9.583 0.017 1 683 139 141 LYS C C 176.748 0.026 1 684 139 141 LYS CA C 52.221 0.138 1 685 139 141 LYS CB C 33.916 0.000 1 686 139 141 LYS N N 121.108 0.171 1 687 140 142 ASN H H 9.226 0.017 1 688 140 142 ASN C C 175.435 0.016 1 689 140 142 ASN CA C 52.820 0.122 1 690 140 142 ASN CB C 40.251 0.000 1 691 140 142 ASN N N 121.850 0.104 1 692 141 143 GLY H H 8.418 0.010 1 693 141 143 GLY C C 171.003 0.023 1 694 141 143 GLY CA C 44.564 0.093 1 695 141 143 GLY N N 111.026 0.131 1 696 142 144 GLU H H 7.723 0.021 1 697 142 144 GLU C C 175.951 0.026 1 698 142 144 GLU CA C 53.504 0.113 1 699 142 144 GLU CB C 33.259 0.000 1 700 142 144 GLU N N 119.799 0.120 1 701 143 145 ILE H H 9.809 0.012 1 702 143 145 ILE HG2 H 0.889 0.000 1 703 143 145 ILE HD1 H 0.356 0.007 1 704 143 145 ILE C C 176.601 0.022 1 705 143 145 ILE CA C 60.179 0.125 1 706 143 145 ILE CB C 38.665 0.000 1 707 143 145 ILE CG1 C 28.279 0.000 1 708 143 145 ILE CG2 C 17.688 0.000 1 709 143 145 ILE CD1 C 13.393 0.054 1 710 143 145 ILE N N 124.777 0.167 1 711 144 146 ASP H H 8.751 0.009 1 712 144 146 ASP C C 176.343 0.009 1 713 144 146 ASP CA C 57.969 0.110 1 714 144 146 ASP CB C 40.899 0.000 1 715 144 146 ASP N N 126.605 0.119 1 716 145 147 THR H H 7.730 0.009 1 717 145 147 THR HG2 H 1.149 0.000 1 718 145 147 THR C C 170.931 0.013 1 719 145 147 THR CA C 60.407 0.114 1 720 145 147 THR CB C 70.225 0.000 1 721 145 147 THR CG2 C 20.296 0.000 1 722 145 147 THR N N 111.133 0.119 1 723 146 148 LEU H H 8.002 0.010 1 724 146 148 LEU HD1 H -0.299 0.000 1 725 146 148 LEU C C 173.748 0.000 1 726 146 148 LEU CA C 51.060 0.105 1 727 146 148 LEU CB C 45.346 0.000 1 728 146 148 LEU CD1 C 25.148 0.000 1 729 146 148 LEU N N 122.797 0.133 1 730 147 149 PRO C C 177.620 0.051 1 731 147 149 PRO CA C 62.038 0.000 1 732 148 150 GLU H H 9.014 0.009 1 733 148 150 GLU C C 177.673 0.036 1 734 148 150 GLU CA C 59.358 0.109 1 735 148 150 GLU CB C 28.941 0.000 1 736 148 150 GLU N N 125.341 0.162 1 737 149 151 GLU H H 9.316 0.013 1 738 149 151 GLU C C 177.082 0.026 1 739 149 151 GLU CA C 58.407 0.132 1 740 149 151 GLU CB C 27.836 0.000 1 741 149 151 GLU N N 115.356 0.173 1 742 150 152 ILE H H 7.540 0.011 1 743 150 152 ILE HG2 H 0.310 0.000 1 744 150 152 ILE HD1 H 0.776 0.017 1 745 150 152 ILE C C 175.477 0.025 1 746 150 152 ILE CA C 62.791 0.099 1 747 150 152 ILE CB C 37.609 0.000 1 748 150 152 ILE CG1 C 28.185 0.000 1 749 150 152 ILE CG2 C 17.285 0.000 1 750 150 152 ILE CD1 C 14.023 0.018 1 751 150 152 ILE N N 116.751 0.124 1 752 151 153 VAL H H 6.919 0.010 1 753 151 153 VAL HG1 H 0.788 0.000 5 754 151 153 VAL C C 175.635 0.000 1 755 151 153 VAL CA C 63.135 0.043 1 756 151 153 VAL CB C 31.522 0.000 1 757 151 153 VAL CG1 C 22.302 0.000 5 758 151 153 VAL N N 112.538 0.155 1 759 152 154 ASN H H 9.561 0.026 1 760 152 154 ASN C C 173.126 0.027 1 761 152 154 ASN CA C 58.126 0.119 1 762 152 154 ASN N N 118.698 0.108 1 763 153 155 VAL H H 8.519 0.019 1 764 153 155 VAL HG1 H 0.788 0.000 5 765 153 155 VAL C C 174.598 0.026 1 766 153 155 VAL CA C 61.596 0.148 1 767 153 155 VAL CB C 35.770 0.000 1 768 153 155 VAL CG1 C 22.302 0.000 5 769 153 155 VAL N N 119.765 0.123 1 770 154 156 SER H H 9.055 0.013 1 771 154 156 SER C C 172.418 0.000 1 772 154 156 SER CA C 57.337 0.052 1 773 154 156 SER CB C 63.965 0.000 1 774 154 156 SER N N 122.158 0.099 1 775 157 159 GLY C C 173.252 0.044 1 776 157 159 GLY CA C 45.670 0.000 1 777 158 160 TYR H H 6.934 0.008 1 778 158 160 TYR C C 171.118 0.049 1 779 158 160 TYR CA C 54.863 0.157 1 780 158 160 TYR CB C 40.074 0.000 1 781 158 160 TYR N N 113.260 0.140 1 782 159 161 ASP H H 9.080 0.017 1 783 159 161 ASP C C 174.737 0.061 1 784 159 161 ASP CA C 51.895 0.084 1 785 159 161 ASP CB C 44.427 0.000 1 786 159 161 ASP N N 119.027 0.208 1 787 160 162 PHE H H 9.031 0.010 1 788 160 162 PHE C C 174.729 0.000 1 789 160 162 PHE CA C 62.196 0.098 1 790 160 162 PHE CB C 38.747 0.000 1 791 160 162 PHE N N 117.071 0.198 1 792 161 163 GLN H H 8.777 0.000 1 793 161 163 GLN C C 173.867 0.011 1 794 161 163 GLN CA C 52.276 0.000 1 795 161 163 GLN N N 123.938 0.035 1 796 162 164 GLN H H 8.223 0.006 1 797 162 164 GLN C C 175.466 0.000 1 798 162 164 GLN CA C 52.864 0.134 1 799 162 164 GLN CB C 27.026 0.000 1 800 162 164 GLN N N 115.711 0.157 1 801 163 165 PRO C C 177.435 0.019 1 802 163 165 PRO CA C 63.506 0.000 1 803 164 166 GLY H H 10.269 0.031 1 804 164 166 GLY C C 174.817 0.020 1 805 164 166 GLY CA C 45.502 0.087 1 806 164 166 GLY N N 115.747 0.104 1 807 165 167 GLN H H 7.775 0.015 1 808 165 167 GLN C C 176.011 0.034 1 809 165 167 GLN CA C 58.828 0.049 1 810 165 167 GLN CB C 30.224 0.000 1 811 165 167 GLN N N 121.082 0.166 1 812 166 168 THR H H 7.640 0.003 1 813 166 168 THR C C 172.364 0.005 1 814 166 168 THR CA C 59.163 0.093 1 815 166 168 THR N N 102.537 0.061 1 816 167 169 THR H H 8.836 0.011 1 817 167 169 THR HG2 H 1.192 0.000 1 818 167 169 THR C C 174.040 0.028 1 819 167 169 THR CA C 60.244 0.157 1 820 167 169 THR CB C 70.413 0.000 1 821 167 169 THR CG2 C 19.116 0.000 1 822 167 169 THR N N 113.056 0.145 1 823 168 170 GLY H H 8.879 0.011 1 824 168 170 GLY C C 173.374 0.014 1 825 168 170 GLY CA C 43.794 0.090 1 826 168 170 GLY N N 112.249 0.160 1 827 169 171 GLU H H 8.327 0.011 1 828 169 171 GLU C C 175.361 0.020 1 829 169 171 GLU CA C 56.398 0.123 1 830 169 171 GLU CB C 29.564 0.000 1 831 169 171 GLU N N 114.296 0.150 1 832 170 172 ALA H H 9.109 0.024 1 833 170 172 ALA HB H 0.408 0.002 1 834 170 172 ALA C C 175.979 0.000 1 835 170 172 ALA CA C 51.027 0.094 1 836 170 172 ALA CB C 16.028 0.009 1 837 170 172 ALA N N 123.840 0.132 1 838 171 173 PRO C C 174.566 0.039 1 839 171 173 PRO CA C 64.428 0.000 1 840 172 174 GLY H H 8.619 0.006 1 841 172 174 GLY C C 173.449 0.025 1 842 172 174 GLY CA C 43.488 0.107 1 843 172 174 GLY N N 116.638 0.120 1 844 173 175 THR H H 9.630 0.010 1 845 173 175 THR HG2 H 1.252 0.000 1 846 173 175 THR C C 173.203 0.007 1 847 173 175 THR CA C 60.570 0.104 1 848 173 175 THR CB C 70.864 0.000 1 849 173 175 THR CG2 C 20.821 0.000 1 850 173 175 THR N N 115.726 0.180 1 851 174 176 VAL H H 8.351 0.013 1 852 174 176 VAL HG1 H 1.081 0.000 1 853 174 176 VAL C C 174.325 0.000 1 854 174 176 VAL CA C 59.193 0.141 1 855 174 176 VAL CB C 31.921 0.000 1 856 174 176 VAL CG1 C 21.419 0.000 1 857 174 176 VAL N N 121.807 0.180 1 858 176 178 ALA HB H 1.408 0.000 1 859 176 178 ALA CB C 18.150 0.000 1 stop_ save_