data_19533 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of NusE (S10) from Thermotoga maritima ; _BMRB_accession_number 19533 _BMRB_flat_file_name bmr19533.str _Entry_type original _Submission_date 2013-10-01 _Accession_date 2013-10-01 _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 Droegemueller Johanna . . 2 Schweimer Kristian . . 3 Roesch Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 418 "13C chemical shifts" 316 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-04 original author . stop_ _Original_release_date 2013-11-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of NusE from Thermotoga maritima' _Citation_status 'in preparation' _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 Droegemueller Johanna . . 2 Schweimer Kristian . . 3 Roesch Paul . . stop_ _Journal_abbreviation 'Not known' _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 'NusE (S10) from Thermotoga maritima' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NusE (S10) from Thermotoga maritima' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9043.727 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; SMGGQKIRIKLKAYDHELLD ESAKKIVEVAKSTNSKVSGP IPLPTESRVHKRLIDIIDPS PKTIDALMRINLPAGVDVEI KL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 GLY 4 GLY 5 GLN 6 LYS 7 ILE 8 ARG 9 ILE 10 LYS 11 LEU 12 LYS 13 ALA 14 TYR 15 ASP 16 HIS 17 GLU 18 LEU 19 LEU 20 ASP 21 GLU 22 SER 23 ALA 24 LYS 25 LYS 26 ILE 27 VAL 28 GLU 29 VAL 30 ALA 31 LYS 32 SER 33 THR 34 ASN 35 SER 36 LYS 37 VAL 38 SER 39 GLY 40 PRO 41 ILE 42 PRO 43 LEU 44 PRO 45 THR 46 GLU 47 SER 48 ARG 49 VAL 50 HIS 51 LYS 52 ARG 53 LEU 54 ILE 55 ASP 56 ILE 57 ILE 58 ASP 59 PRO 60 SER 61 PRO 62 LYS 63 THR 64 ILE 65 ASP 66 ALA 67 LEU 68 MET 69 ARG 70 ILE 71 ASN 72 LEU 73 PRO 74 ALA 75 GLY 76 VAL 77 ASP 78 VAL 79 GLU 80 ILE 81 LYS 82 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 2MEW "Solution Structure Of Nuse (s10) From Thermotoga Maritima" 100.00 82 100.00 100.00 2.93e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity 'Thermotoga maritima' 2336 Bacteria . Thermotoga maritima 'AS (1-45)-Ser-(68-102)' 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 $entity 'recombinant technology' . Escherichia coli . pET29b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25 mM HEPES, 50 mM NaCl, pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-99% 13C; U-99% 15N]' HEPES 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equipped with CryoProbe' save_ save_AV601 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 7.5 . pH pressure 1 . atm temperature 323 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HCCH-TOCSY' '3D CCH-TOCSY' '2D 1H-13C HSQC aliphatic' 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 'NusE (S10) from Thermotoga maritima' _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 1 SER HA H 4.55 0.03 1 2 1 1 SER HB2 H 3.91 0.03 2 3 1 1 SER HB3 H 3.87 0.03 2 4 1 1 SER CA C 58.55 0.20 1 5 1 1 SER CB C 64.20 0.20 1 6 3 3 GLY HA2 H 3.96 0.03 2 7 3 3 GLY HA3 H 3.96 0.03 2 8 3 3 GLY C C 174.40 0.20 1 9 3 3 GLY CA C 45.57 0.20 1 10 4 4 GLY H H 8.38 0.03 1 11 4 4 GLY HA2 H 3.94 0.03 2 12 4 4 GLY HA3 H 4.01 0.03 2 13 4 4 GLY C C 174.07 0.20 1 14 4 4 GLY CA C 45.41 0.20 1 15 4 4 GLY N N 109.11 0.20 1 16 5 5 GLN H H 8.28 0.03 1 17 5 5 GLN HA H 4.47 0.03 1 18 5 5 GLN HB2 H 2.05 0.03 2 19 5 5 GLN HB3 H 2.16 0.03 2 20 5 5 GLN HG2 H 2.33 0.03 2 21 5 5 GLN HG3 H 2.37 0.03 2 22 5 5 GLN HE21 H 7.50 0.03 1 23 5 5 GLN HE22 H 6.71 0.03 1 24 5 5 GLN C C 174.98 0.20 1 25 5 5 GLN CA C 56.30 0.20 1 26 5 5 GLN CB C 30.08 0.20 1 27 5 5 GLN CG C 34.25 0.20 1 28 5 5 GLN N N 119.81 0.20 1 29 5 5 GLN NE2 N 111.38 0.20 1 30 6 6 LYS H H 8.08 0.03 1 31 6 6 LYS HA H 5.08 0.03 1 32 6 6 LYS HB2 H 1.63 0.03 2 33 6 6 LYS HB3 H 1.71 0.03 2 34 6 6 LYS HG2 H 1.31 0.03 2 35 6 6 LYS HG3 H 1.31 0.03 2 36 6 6 LYS HD2 H 1.52 0.03 2 37 6 6 LYS HD3 H 1.52 0.03 2 38 6 6 LYS HE2 H 2.84 0.03 2 39 6 6 LYS HE3 H 2.84 0.03 2 40 6 6 LYS C C 175.11 0.20 1 41 6 6 LYS CA C 55.33 0.20 1 42 6 6 LYS CB C 35.45 0.20 1 43 6 6 LYS CG C 24.22 0.20 1 44 6 6 LYS CD C 29.60 0.20 1 45 6 6 LYS CE C 41.80 0.20 1 46 6 6 LYS N N 120.24 0.20 1 47 7 7 ILE H H 8.77 0.03 1 48 7 7 ILE HA H 4.54 0.03 1 49 7 7 ILE HB H 1.63 0.03 1 50 7 7 ILE HG12 H 1.02 0.03 2 51 7 7 ILE HG13 H 1.48 0.03 2 52 7 7 ILE HG2 H 0.78 0.03 1 53 7 7 ILE HD1 H 0.67 0.03 1 54 7 7 ILE C C 173.88 0.20 1 55 7 7 ILE CA C 60.52 0.20 1 56 7 7 ILE CB C 40.83 0.20 1 57 7 7 ILE CG1 C 27.30 0.20 1 58 7 7 ILE CG2 C 17.75 0.20 1 59 7 7 ILE CD1 C 13.75 0.20 1 60 7 7 ILE N N 120.69 0.20 1 61 8 8 ARG H H 8.48 0.03 1 62 8 8 ARG HA H 5.33 0.03 1 63 8 8 ARG HB2 H 1.80 0.03 2 64 8 8 ARG HB3 H 1.80 0.03 2 65 8 8 ARG HG2 H 1.53 0.03 2 66 8 8 ARG HG3 H 1.53 0.03 2 67 8 8 ARG HD2 H 3.05 0.03 2 68 8 8 ARG HD3 H 3.05 0.03 2 69 8 8 ARG C C 174.69 0.20 1 70 8 8 ARG CA C 55.07 0.20 1 71 8 8 ARG CB C 32.37 0.20 1 72 8 8 ARG CG C 25.89 0.20 1 73 8 8 ARG CD C 43.45 0.20 1 74 8 8 ARG N N 127.06 0.20 1 75 9 9 ILE H H 9.54 0.03 1 76 9 9 ILE HA H 4.80 0.03 1 77 9 9 ILE HB H 1.93 0.03 1 78 9 9 ILE HG12 H 1.53 0.03 2 79 9 9 ILE HG13 H 1.53 0.03 2 80 9 9 ILE HG2 H 0.74 0.03 1 81 9 9 ILE HD1 H 0.71 0.03 1 82 9 9 ILE C C 174.38 0.20 1 83 9 9 ILE CA C 60.24 0.20 1 84 9 9 ILE CB C 39.86 0.20 1 85 9 9 ILE CG1 C 27.82 0.20 1 86 9 9 ILE CG2 C 17.99 0.20 1 87 9 9 ILE CD1 C 14.68 0.20 1 88 9 9 ILE N N 127.67 0.20 1 89 10 10 LYS H H 9.05 0.03 1 90 10 10 LYS HA H 5.22 0.03 1 91 10 10 LYS HB2 H 1.63 0.03 2 92 10 10 LYS HB3 H 1.75 0.03 2 93 10 10 LYS HG2 H 1.22 0.03 2 94 10 10 LYS HG3 H 1.22 0.03 2 95 10 10 LYS HD2 H 1.57 0.03 2 96 10 10 LYS HD3 H 1.57 0.03 2 97 10 10 LYS C C 175.13 0.20 1 98 10 10 LYS CA C 54.76 0.20 1 99 10 10 LYS CB C 34.94 0.20 1 100 10 10 LYS CG C 25.08 0.20 1 101 10 10 LYS CD C 29.86 0.20 1 102 10 10 LYS CE C 41.75 0.20 1 103 10 10 LYS N N 127.24 0.20 1 104 11 11 LEU H H 8.79 0.03 1 105 11 11 LEU HA H 5.45 0.03 1 106 11 11 LEU HB2 H 1.28 0.03 2 107 11 11 LEU HB3 H 1.37 0.03 2 108 11 11 LEU HD1 H 0.81 0.03 2 109 11 11 LEU HD2 H 0.68 0.03 2 110 11 11 LEU C C 176.00 0.20 1 111 11 11 LEU CA C 53.32 0.20 1 112 11 11 LEU CB C 46.96 0.20 1 113 11 11 LEU CD1 C 26.04 0.20 2 114 11 11 LEU CD2 C 26.38 0.20 2 115 11 11 LEU N N 124.48 0.20 1 116 12 12 LYS H H 8.55 0.03 1 117 12 12 LYS HA H 5.57 0.03 1 118 12 12 LYS HB2 H 1.65 0.03 2 119 12 12 LYS HB3 H 1.65 0.03 2 120 12 12 LYS HG2 H 1.30 0.03 2 121 12 12 LYS HG3 H 1.30 0.03 2 122 12 12 LYS HD2 H 1.53 0.03 2 123 12 12 LYS HD3 H 1.53 0.03 2 124 12 12 LYS HE2 H 2.79 0.03 2 125 12 12 LYS HE3 H 2.84 0.03 2 126 12 12 LYS C C 174.61 0.20 1 127 12 12 LYS CA C 54.60 0.20 1 128 12 12 LYS CB C 36.48 0.20 1 129 12 12 LYS CG C 24.38 0.20 1 130 12 12 LYS CD C 29.80 0.20 1 131 12 12 LYS CE C 42.00 0.20 1 132 12 12 LYS N N 119.69 0.20 1 133 13 13 ALA H H 8.74 0.03 1 134 13 13 ALA HA H 4.72 0.03 1 135 13 13 ALA HB H 1.55 0.03 1 136 13 13 ALA C C 176.12 0.20 1 137 13 13 ALA CA C 52.23 0.20 1 138 13 13 ALA CB C 24.78 0.20 1 139 13 13 ALA N N 120.78 0.20 1 140 14 14 TYR H H 8.67 0.03 1 141 14 14 TYR HA H 4.92 0.03 1 142 14 14 TYR HB2 H 2.86 0.03 2 143 14 14 TYR HB3 H 3.27 0.03 2 144 14 14 TYR HD1 H 7.26 0.03 1 145 14 14 TYR HD2 H 7.26 0.03 1 146 14 14 TYR HE1 H 6.82 0.03 1 147 14 14 TYR HE2 H 6.82 0.03 1 148 14 14 TYR C C 175.96 0.20 1 149 14 14 TYR CA C 59.79 0.20 1 150 14 14 TYR CB C 38.84 0.20 1 151 14 14 TYR N N 117.81 0.20 1 152 15 15 ASP H H 7.39 0.03 1 153 15 15 ASP HA H 4.89 0.03 1 154 15 15 ASP HB2 H 2.53 0.03 2 155 15 15 ASP HB3 H 2.84 0.03 2 156 15 15 ASP C C 175.98 0.20 1 157 15 15 ASP CA C 52.83 0.20 1 158 15 15 ASP CB C 42.42 0.20 1 159 15 15 ASP N N 118.65 0.20 1 160 16 16 HIS H H 8.19 0.03 1 161 16 16 HIS HA H 3.83 0.03 1 162 16 16 HIS HB2 H 2.10 0.03 2 163 16 16 HIS HB3 H 2.72 0.03 2 164 16 16 HIS HD2 H 6.83 0.03 1 165 16 16 HIS C C 176.00 0.20 1 166 16 16 HIS CA C 59.19 0.20 1 167 16 16 HIS CB C 29.03 0.20 1 168 16 16 HIS N N 124.08 0.20 1 169 17 17 GLU H H 7.74 0.03 1 170 17 17 GLU HA H 4.04 0.03 1 171 17 17 GLU HB2 H 1.92 0.03 2 172 17 17 GLU HB3 H 1.92 0.03 2 173 17 17 GLU HG2 H 1.97 0.03 2 174 17 17 GLU HG3 H 1.97 0.03 2 175 17 17 GLU C C 179.54 0.20 1 176 17 17 GLU CA C 59.52 0.20 1 177 17 17 GLU CB C 29.02 0.20 1 178 17 17 GLU CG C 36.72 0.20 1 179 17 17 GLU N N 121.83 0.20 1 180 18 18 LEU H H 7.51 0.03 1 181 18 18 LEU HA H 4.03 0.03 1 182 18 18 LEU HB2 H 1.41 0.03 2 183 18 18 LEU HB3 H 1.54 0.03 2 184 18 18 LEU HG H 1.50 0.03 1 185 18 18 LEU HD1 H 0.90 0.03 2 186 18 18 LEU HD2 H 0.84 0.03 2 187 18 18 LEU C C 180.60 0.20 1 188 18 18 LEU CA C 57.05 0.20 1 189 18 18 LEU CB C 42.39 0.20 1 190 18 18 LEU CG C 27.05 0.20 1 191 18 18 LEU CD1 C 24.31 0.20 2 192 18 18 LEU CD2 C 24.31 0.20 2 193 18 18 LEU N N 121.12 0.20 1 194 19 19 LEU H H 7.78 0.03 1 195 19 19 LEU HA H 3.75 0.03 1 196 19 19 LEU HB2 H 1.52 0.03 2 197 19 19 LEU HB3 H 1.94 0.03 2 198 19 19 LEU HG H 1.37 0.03 1 199 19 19 LEU HD1 H 0.69 0.03 2 200 19 19 LEU C C 177.58 0.20 1 201 19 19 LEU CA C 57.95 0.20 1 202 19 19 LEU CB C 42.10 0.20 1 203 19 19 LEU CG C 27.39 0.20 1 204 19 19 LEU CD1 C 24.50 0.20 2 205 19 19 LEU N N 121.19 0.20 1 206 20 20 ASP H H 8.15 0.03 1 207 20 20 ASP HA H 4.49 0.03 1 208 20 20 ASP HB2 H 2.64 0.03 2 209 20 20 ASP HB3 H 2.72 0.03 2 210 20 20 ASP C C 179.45 0.20 1 211 20 20 ASP CA C 58.07 0.20 1 212 20 20 ASP CB C 40.13 0.20 1 213 20 20 ASP N N 119.75 0.20 1 214 21 21 GLU H H 8.05 0.03 1 215 21 21 GLU HA H 4.08 0.03 1 216 21 21 GLU HB2 H 2.04 0.03 2 217 21 21 GLU HB3 H 2.12 0.03 2 218 21 21 GLU C C 179.37 0.20 1 219 21 21 GLU CA C 59.21 0.20 1 220 21 21 GLU CB C 29.65 0.20 1 221 21 21 GLU N N 120.71 0.20 1 222 22 22 SER H H 7.95 0.03 1 223 22 22 SER HA H 4.09 0.03 1 224 22 22 SER HB2 H 3.64 0.03 2 225 22 22 SER HB3 H 3.64 0.03 2 226 22 22 SER C C 175.00 0.20 1 227 22 22 SER CA C 62.90 0.20 1 228 22 22 SER CB C 62.90 0.20 1 229 22 22 SER N N 116.15 0.20 1 230 23 23 ALA H H 8.56 0.03 1 231 23 23 ALA HA H 3.76 0.03 1 232 23 23 ALA HB H 1.33 0.03 1 233 23 23 ALA C C 178.54 0.20 1 234 23 23 ALA CA C 55.19 0.20 1 235 23 23 ALA CB C 17.87 0.20 1 236 23 23 ALA N N 123.24 0.20 1 237 24 24 LYS H H 7.75 0.03 1 238 24 24 LYS HA H 3.84 0.03 1 239 24 24 LYS HB2 H 1.92 0.03 2 240 24 24 LYS HB3 H 1.92 0.03 2 241 24 24 LYS HE2 H 2.75 0.03 2 242 24 24 LYS HE3 H 2.75 0.03 2 243 24 24 LYS C C 178.72 0.20 1 244 24 24 LYS CA C 59.94 0.20 1 245 24 24 LYS CB C 32.25 0.20 1 246 24 24 LYS CG C 25.40 0.20 1 247 24 24 LYS CD C 29.50 0.20 1 248 24 24 LYS CE C 41.68 0.20 1 249 24 24 LYS N N 116.78 0.20 1 250 25 25 LYS H H 7.58 0.03 1 251 25 25 LYS HA H 4.04 0.03 1 252 25 25 LYS HB2 H 1.98 0.03 2 253 25 25 LYS HB3 H 1.98 0.03 2 254 25 25 LYS HD3 H 1.68 0.03 2 255 25 25 LYS C C 178.72 0.20 1 256 25 25 LYS CA C 59.00 0.20 1 257 25 25 LYS CB C 32.12 0.20 1 258 25 25 LYS CG C 25.10 0.20 1 259 25 25 LYS CD C 29.03 0.20 1 260 25 25 LYS N N 118.95 0.20 1 261 26 26 ILE H H 7.61 0.03 1 262 26 26 ILE HA H 3.47 0.03 1 263 26 26 ILE HB H 1.97 0.03 1 264 26 26 ILE HG12 H 1.06 0.03 2 265 26 26 ILE HG13 H 1.52 0.03 2 266 26 26 ILE HG2 H 0.86 0.03 1 267 26 26 ILE HD1 H 0.70 0.03 1 268 26 26 ILE CA C 65.06 0.20 1 269 26 26 ILE CB C 36.72 0.20 1 270 26 26 ILE CG1 C 28.90 0.20 1 271 26 26 ILE CG2 C 17.60 0.20 1 272 26 26 ILE CD1 C 11.77 0.20 1 273 26 26 ILE N N 118.31 0.20 1 274 27 27 VAL H H 7.95 0.03 1 275 27 27 VAL HA H 3.39 0.03 1 276 27 27 VAL HB H 2.20 0.03 1 277 27 27 VAL HG1 H 0.95 0.03 2 278 27 27 VAL HG2 H 0.94 0.03 2 279 27 27 VAL C C 177.55 0.20 1 280 27 27 VAL CA C 67.63 0.20 1 281 27 27 VAL CB C 31.42 0.20 1 282 27 27 VAL CG1 C 22.89 0.20 2 283 27 27 VAL CG2 C 21.45 0.20 2 284 27 27 VAL N N 118.90 0.20 1 285 28 28 GLU H H 8.18 0.03 1 286 28 28 GLU HA H 3.98 0.03 1 287 28 28 GLU HB2 H 2.14 0.03 2 288 28 28 GLU HB3 H 2.14 0.03 2 289 28 28 GLU C C 180.13 0.20 1 290 28 28 GLU CA C 59.74 0.20 1 291 28 28 GLU CB C 29.38 0.20 1 292 28 28 GLU CG C 36.30 0.20 1 293 28 28 GLU N N 118.80 0.20 1 294 29 29 VAL H H 8.12 0.03 1 295 29 29 VAL HA H 3.71 0.03 1 296 29 29 VAL HB H 2.14 0.03 1 297 29 29 VAL HG1 H 1.04 0.03 2 298 29 29 VAL HG2 H 0.81 0.03 2 299 29 29 VAL C C 179.24 0.20 1 300 29 29 VAL CA C 66.29 0.20 1 301 29 29 VAL CB C 31.42 0.20 1 302 29 29 VAL CG1 C 23.22 0.20 2 303 29 29 VAL CG2 C 21.88 0.20 2 304 29 29 VAL N N 120.73 0.20 1 305 30 30 ALA H H 8.31 0.03 1 306 30 30 ALA HA H 3.88 0.03 1 307 30 30 ALA HB H 1.31 0.03 1 308 30 30 ALA C C 179.63 0.20 1 309 30 30 ALA CA C 55.56 0.20 1 310 30 30 ALA CB C 18.00 0.20 1 311 30 30 ALA N N 123.77 0.20 1 312 31 31 LYS H H 8.71 0.03 1 313 31 31 LYS HA H 4.20 0.03 1 314 31 31 LYS HB2 H 1.92 0.03 2 315 31 31 LYS HB3 H 1.92 0.03 2 316 31 31 LYS HG2 H 1.47 0.03 2 317 31 31 LYS HG3 H 1.47 0.03 2 318 31 31 LYS C C 180.71 0.20 1 319 31 31 LYS CA C 59.91 0.20 1 320 31 31 LYS CB C 32.27 0.20 1 321 31 31 LYS CG C 25.81 0.20 1 322 31 31 LYS CD C 29.40 0.20 1 323 31 31 LYS CE C 42.10 0.20 1 324 31 31 LYS N N 118.26 0.20 1 325 32 32 SER H H 8.31 0.03 1 326 32 32 SER HA H 4.38 0.03 1 327 32 32 SER HB2 H 4.06 0.03 2 328 32 32 SER HB3 H 4.06 0.03 2 329 32 32 SER C C 175.12 0.20 1 330 32 32 SER CA C 61.30 0.20 1 331 32 32 SER CB C 63.22 0.20 1 332 32 32 SER N N 115.76 0.20 1 333 33 33 THR H H 7.33 0.03 1 334 33 33 THR HA H 4.49 0.03 1 335 33 33 THR HB H 4.33 0.03 1 336 33 33 THR HG2 H 1.10 0.03 1 337 33 33 THR C C 173.39 0.20 1 338 33 33 THR CA C 60.91 0.20 1 339 33 33 THR CB C 68.86 0.20 1 340 33 33 THR N N 108.99 0.20 1 341 34 34 ASN H H 7.91 0.03 1 342 34 34 ASN HA H 4.45 0.03 1 343 34 34 ASN HB2 H 2.85 0.03 2 344 34 34 ASN HB3 H 3.17 0.03 2 345 34 34 ASN HD21 H 7.41 0.03 1 346 34 34 ASN HD22 H 6.76 0.03 1 347 34 34 ASN C C 174.49 0.20 1 348 34 34 ASN CA C 54.80 0.20 1 349 34 34 ASN CB C 37.16 0.20 1 350 34 34 ASN N N 115.25 0.20 1 351 34 34 ASN ND2 N 111.61 0.20 1 352 35 35 SER H H 7.80 0.03 1 353 35 35 SER HA H 4.83 0.03 1 354 35 35 SER HB2 H 3.46 0.03 2 355 35 35 SER HB3 H 3.74 0.03 2 356 35 35 SER C C 173.25 0.20 1 357 35 35 SER CA C 58.55 0.20 1 358 35 35 SER CB C 64.91 0.20 1 359 35 35 SER N N 113.16 0.20 1 360 36 36 LYS H H 8.39 0.03 1 361 36 36 LYS HA H 4.42 0.03 1 362 36 36 LYS HB2 H 1.78 0.03 2 363 36 36 LYS HB3 H 1.78 0.03 2 364 36 36 LYS C C 175.27 0.20 1 365 36 36 LYS CA C 56.29 0.20 1 366 36 36 LYS CB C 33.39 0.20 1 367 36 36 LYS CG C 25.20 0.20 1 368 36 36 LYS CD C 29.20 0.20 1 369 36 36 LYS CE C 41.90 0.20 1 370 36 36 LYS N N 123.77 0.20 1 371 37 37 VAL H H 8.13 0.03 1 372 37 37 VAL HA H 5.01 0.03 1 373 37 37 VAL HB H 1.83 0.03 1 374 37 37 VAL HG1 H 0.81 0.03 2 375 37 37 VAL HG2 H 0.81 0.03 2 376 37 37 VAL C C 175.12 0.20 1 377 37 37 VAL CA C 59.80 0.20 1 378 37 37 VAL CB C 35.26 0.20 1 379 37 37 VAL CG1 C 21.90 0.20 2 380 37 37 VAL CG2 C 21.90 0.20 2 381 37 37 VAL N N 119.71 0.20 1 382 38 38 SER H H 9.06 0.03 1 383 38 38 SER HA H 4.81 0.03 1 384 38 38 SER HB2 H 3.65 0.03 2 385 38 38 SER HB3 H 3.82 0.03 2 386 38 38 SER C C 173.29 0.20 1 387 38 38 SER CA C 56.93 0.20 1 388 38 38 SER CB C 64.42 0.20 1 389 38 38 SER N N 121.65 0.20 1 390 39 39 GLY H H 8.43 0.03 1 391 39 39 GLY HA2 H 3.42 0.03 2 392 39 39 GLY HA3 H 4.78 0.03 2 393 39 39 GLY CA C 43.18 0.20 1 394 39 39 GLY N N 112.74 0.20 1 395 40 40 PRO HA H 4.76 0.03 1 396 40 40 PRO HB2 H 1.94 0.03 2 397 40 40 PRO HB3 H 1.94 0.03 2 398 40 40 PRO HG2 H 2.08 0.03 2 399 40 40 PRO HG3 H 2.08 0.03 2 400 40 40 PRO HD2 H 3.47 0.03 2 401 40 40 PRO HD3 H 3.68 0.03 2 402 40 40 PRO C C 175.76 0.20 1 403 40 40 PRO CA C 61.35 0.20 1 404 40 40 PRO CB C 34.78 0.20 1 405 40 40 PRO CG C 25.83 0.20 1 406 40 40 PRO CD C 50.19 0.20 1 407 41 41 ILE H H 9.56 0.03 1 408 41 41 ILE HA H 4.75 0.03 1 409 41 41 ILE HB H 1.94 0.03 1 410 41 41 ILE HG12 H 1.20 0.03 2 411 41 41 ILE HG13 H 1.20 0.03 2 412 41 41 ILE HG2 H 0.92 0.03 1 413 41 41 ILE HD1 H 0.78 0.03 1 414 41 41 ILE CA C 57.70 0.20 1 415 41 41 ILE CB C 40.57 0.20 1 416 41 41 ILE CG1 C 27.34 0.20 1 417 41 41 ILE CG2 C 17.02 0.20 1 418 41 41 ILE CD1 C 12.52 0.20 1 419 41 41 ILE N N 125.44 0.20 1 420 42 42 PRO HA H 4.82 0.03 1 421 42 42 PRO HB2 H 2.00 0.03 2 422 42 42 PRO HB3 H 2.18 0.03 2 423 42 42 PRO HG2 H 1.99 0.03 2 424 42 42 PRO HG3 H 1.99 0.03 2 425 42 42 PRO HD2 H 3.82 0.03 2 426 42 42 PRO HD3 H 3.90 0.03 2 427 42 42 PRO C C 175.60 0.20 1 428 42 42 PRO CA C 62.72 0.20 1 429 42 42 PRO CB C 31.74 0.20 1 430 42 42 PRO CG C 27.22 0.20 1 431 42 42 PRO CD C 51.03 0.20 1 432 43 43 LEU H H 7.23 0.03 1 433 43 43 LEU HA H 4.83 0.03 1 434 43 43 LEU HB2 H 1.35 0.03 2 435 43 43 LEU HB3 H 1.58 0.03 2 436 43 43 LEU HG H 1.58 0.03 1 437 43 43 LEU HD1 H 0.90 0.03 2 438 43 43 LEU CA C 51.96 0.20 1 439 43 43 LEU CB C 42.46 0.20 1 440 43 43 LEU CG C 27.22 0.20 1 441 43 43 LEU CD1 C 22.51 0.20 2 442 43 43 LEU N N 123.01 0.20 1 443 44 44 PRO HA H 4.37 0.03 1 444 44 44 PRO HB2 H 1.76 0.03 2 445 44 44 PRO HB3 H 2.31 0.03 2 446 44 44 PRO HG2 H 1.95 0.03 2 447 44 44 PRO HG3 H 2.09 0.03 2 448 44 44 PRO HD2 H 3.55 0.03 2 449 44 44 PRO HD3 H 3.77 0.03 2 450 44 44 PRO C C 176.62 0.20 1 451 44 44 PRO CA C 63.66 0.20 1 452 44 44 PRO CB C 31.78 0.20 1 453 44 44 PRO CG C 27.88 0.20 1 454 44 44 PRO CD C 50.40 0.20 1 455 45 45 THR H H 8.36 0.03 1 456 45 45 THR HA H 4.38 0.03 1 457 45 45 THR HB H 3.87 0.03 1 458 45 45 THR HG2 H 0.66 0.03 1 459 45 45 THR CA C 63.24 0.20 1 460 45 45 THR CB C 69.52 0.20 1 461 45 45 THR N N 121.28 0.20 1 462 48 48 ARG HA H 3.65 0.03 1 463 48 48 ARG HB2 H 2.18 0.03 2 464 48 48 ARG HB3 H 2.18 0.03 2 465 48 48 ARG HG2 H 1.62 0.03 2 466 48 48 ARG HG3 H 1.62 0.03 2 467 48 48 ARG HD2 H 3.25 0.03 2 468 48 48 ARG HD3 H 3.25 0.03 2 469 48 48 ARG C C 173.65 0.20 1 470 48 48 ARG CA C 58.00 0.20 1 471 48 48 ARG CB C 28.17 0.20 1 472 48 48 ARG CG C 28.09 0.20 1 473 48 48 ARG CD C 43.51 0.20 1 474 49 49 VAL H H 7.70 0.03 1 475 49 49 VAL HA H 3.53 0.03 1 476 49 49 VAL HB H 1.99 0.03 1 477 49 49 VAL HG1 H 0.64 0.03 2 478 49 49 VAL HG2 H 0.56 0.03 2 479 49 49 VAL C C 174.68 0.20 1 480 49 49 VAL CA C 62.88 0.20 1 481 49 49 VAL CB C 32.03 0.20 1 482 49 49 VAL CG1 C 22.23 0.20 2 483 49 49 VAL CG2 C 21.65 0.20 2 484 49 49 VAL N N 119.48 0.20 1 485 50 50 HIS H H 8.35 0.03 1 486 50 50 HIS HA H 4.72 0.03 1 487 50 50 HIS HB2 H 2.77 0.03 2 488 50 50 HIS HB3 H 2.89 0.03 2 489 50 50 HIS HD2 H 6.99 0.03 1 490 50 50 HIS C C 175.47 0.20 1 491 50 50 HIS CA C 55.38 0.20 1 492 50 50 HIS CB C 32.95 0.20 1 493 50 50 HIS N N 128.53 0.20 1 494 51 51 LYS H H 8.94 0.03 1 495 51 51 LYS HA H 5.77 0.03 1 496 51 51 LYS HB2 H 1.65 0.03 2 497 51 51 LYS HB3 H 1.65 0.03 2 498 51 51 LYS HG2 H 1.28 0.03 2 499 51 51 LYS HG3 H 1.28 0.03 2 500 51 51 LYS HD2 H 1.55 0.03 2 501 51 51 LYS HD3 H 1.55 0.03 2 502 51 51 LYS HE2 H 2.82 0.03 2 503 51 51 LYS HE3 H 2.82 0.03 2 504 51 51 LYS C C 177.90 0.20 1 505 51 51 LYS CA C 55.21 0.20 1 506 51 51 LYS CB C 39.36 0.20 1 507 51 51 LYS CG C 25.80 0.20 1 508 51 51 LYS CD C 30.31 0.20 1 509 51 51 LYS CE C 42.35 0.20 1 510 51 51 LYS N N 117.46 0.20 1 511 52 52 ARG H H 8.99 0.03 1 512 52 52 ARG HA H 5.24 0.03 1 513 52 52 ARG HB2 H 1.58 0.03 2 514 52 52 ARG HB3 H 1.58 0.03 2 515 52 52 ARG HG2 H 1.44 0.03 2 516 52 52 ARG HG3 H 1.44 0.03 2 517 52 52 ARG HD2 H 3.48 0.03 2 518 52 52 ARG HD3 H 3.48 0.03 2 519 52 52 ARG C C 173.86 0.20 1 520 52 52 ARG CA C 53.07 0.20 1 521 52 52 ARG CB C 34.83 0.20 1 522 52 52 ARG CG C 27.91 0.20 1 523 52 52 ARG CD C 42.44 0.20 1 524 52 52 ARG N N 120.83 0.20 1 525 53 53 LEU H H 8.88 0.03 1 526 53 53 LEU HA H 5.44 0.03 1 527 53 53 LEU HB2 H 1.52 0.03 2 528 53 53 LEU HB3 H 1.59 0.03 2 529 53 53 LEU HG H 1.33 0.03 1 530 53 53 LEU HD1 H 0.82 0.03 2 531 53 53 LEU C C 176.14 0.20 1 532 53 53 LEU CA C 53.80 0.20 1 533 53 53 LEU CB C 46.41 0.20 1 534 53 53 LEU CG C 25.08 0.20 1 535 53 53 LEU CD1 C 24.91 0.20 2 536 53 53 LEU N N 122.25 0.20 1 537 54 54 ILE H H 9.28 0.03 1 538 54 54 ILE HA H 4.42 0.03 1 539 54 54 ILE HB H 1.53 0.03 1 540 54 54 ILE HG12 H 0.65 0.03 2 541 54 54 ILE HG13 H 1.46 0.03 2 542 54 54 ILE HG2 H 0.64 0.03 1 543 54 54 ILE HD1 H 0.79 0.03 1 544 54 54 ILE C C 173.16 0.20 1 545 54 54 ILE CA C 61.42 0.20 1 546 54 54 ILE CB C 43.48 0.20 1 547 54 54 ILE CG1 C 28.60 0.20 1 548 54 54 ILE CG2 C 18.48 0.20 1 549 54 54 ILE CD1 C 16.16 0.20 1 550 54 54 ILE N N 124.79 0.20 1 551 55 55 ASP H H 8.56 0.03 1 552 55 55 ASP HA H 5.80 0.03 1 553 55 55 ASP HB2 H 2.18 0.03 2 554 55 55 ASP HB3 H 2.52 0.03 2 555 55 55 ASP C C 175.30 0.20 1 556 55 55 ASP CA C 53.12 0.20 1 557 55 55 ASP CB C 43.53 0.20 1 558 55 55 ASP N N 126.26 0.20 1 559 56 56 ILE H H 9.10 0.03 1 560 56 56 ILE HA H 4.62 0.03 1 561 56 56 ILE HB H 1.78 0.03 1 562 56 56 ILE HG12 H 0.97 0.03 2 563 56 56 ILE HG13 H 1.38 0.03 2 564 56 56 ILE HG2 H 0.77 0.03 1 565 56 56 ILE HD1 H 0.59 0.03 1 566 56 56 ILE C C 174.61 0.20 1 567 56 56 ILE CA C 60.16 0.20 1 568 56 56 ILE CB C 38.52 0.20 1 569 56 56 ILE CG1 C 27.37 0.20 1 570 56 56 ILE CG2 C 18.45 0.20 1 571 56 56 ILE CD1 C 13.37 0.20 1 572 56 56 ILE N N 122.26 0.20 1 573 57 57 ILE H H 8.48 0.03 1 574 57 57 ILE HA H 4.20 0.03 1 575 57 57 ILE HB H 1.57 0.03 1 576 57 57 ILE HG12 H 1.07 0.03 2 577 57 57 ILE HG13 H 1.30 0.03 2 578 57 57 ILE HG2 H 0.91 0.03 1 579 57 57 ILE HD1 H 0.73 0.03 1 580 57 57 ILE C C 174.35 0.20 1 581 57 57 ILE CA C 60.81 0.20 1 582 57 57 ILE CB C 39.30 0.20 1 583 57 57 ILE CG1 C 28.73 0.20 1 584 57 57 ILE CG2 C 18.39 0.20 1 585 57 57 ILE CD1 C 13.41 0.20 1 586 57 57 ILE N N 128.86 0.20 1 587 58 58 ASP H H 8.76 0.03 1 588 58 58 ASP HA H 4.45 0.03 1 589 58 58 ASP HB2 H 2.87 0.03 2 590 58 58 ASP HB3 H 2.75 0.03 2 591 58 58 ASP CA C 55.11 0.20 1 592 58 58 ASP CB C 39.50 0.20 1 593 58 58 ASP N N 122.14 0.20 1 594 59 59 PRO HA H 4.43 0.03 1 595 59 59 PRO HB2 H 1.80 0.03 2 596 59 59 PRO HB3 H 1.80 0.03 2 597 59 59 PRO HG2 H 1.67 0.03 2 598 59 59 PRO HG3 H 2.02 0.03 2 599 59 59 PRO HD2 H 3.45 0.03 2 600 59 59 PRO HD3 H 3.62 0.03 2 601 59 59 PRO C C 176.69 0.20 1 602 59 59 PRO CA C 62.26 0.20 1 603 59 59 PRO CB C 31.59 0.20 1 604 59 59 PRO CG C 27.44 0.20 1 605 59 59 PRO CD C 50.87 0.20 1 606 60 60 SER H H 8.05 0.03 1 607 60 60 SER HA H 4.92 0.03 1 608 60 60 SER HB2 H 4.05 0.03 2 609 60 60 SER HB3 H 4.38 0.03 2 610 60 60 SER CA C 56.02 0.20 1 611 60 60 SER CB C 64.14 0.20 1 612 60 60 SER N N 117.89 0.20 1 613 61 61 PRO HA H 4.24 0.03 1 614 61 61 PRO HB2 H 1.95 0.03 2 615 61 61 PRO HB3 H 2.39 0.03 2 616 61 61 PRO HG2 H 2.19 0.03 2 617 61 61 PRO HG3 H 2.03 0.03 2 618 61 61 PRO HD2 H 3.95 0.03 2 619 61 61 PRO HD3 H 3.95 0.03 2 620 61 61 PRO CA C 66.00 0.20 1 621 61 61 PRO CB C 32.10 0.20 1 622 61 61 PRO CG C 28.00 0.20 1 623 61 61 PRO CD C 50.50 0.20 1 624 62 62 LYS HA H 4.15 0.03 1 625 62 62 LYS HB2 H 1.86 0.03 2 626 62 62 LYS HB3 H 1.86 0.03 2 627 62 62 LYS HE2 H 2.58 0.03 2 628 62 62 LYS HE3 H 2.63 0.03 2 629 62 62 LYS C C 179.04 0.20 1 630 62 62 LYS CA C 58.69 0.20 1 631 62 62 LYS CB C 32.33 0.20 1 632 62 62 LYS CG C 25.20 0.20 1 633 62 62 LYS CD C 29.00 0.20 1 634 62 62 LYS CE C 42.11 0.20 1 635 63 63 THR H H 7.94 0.03 1 636 63 63 THR HA H 3.88 0.03 1 637 63 63 THR HB H 4.20 0.03 1 638 63 63 THR HG2 H 1.08 0.03 1 639 63 63 THR C C 175.48 0.20 1 640 63 63 THR CA C 66.68 0.20 1 641 63 63 THR CB C 68.38 0.20 1 642 63 63 THR N N 118.76 0.20 1 643 64 64 ILE H H 7.62 0.03 1 644 64 64 ILE HA H 3.46 0.03 1 645 64 64 ILE HB H 1.97 0.03 1 646 64 64 ILE HG12 H 1.06 0.03 2 647 64 64 ILE HG13 H 1.51 0.03 2 648 64 64 ILE HG2 H 0.85 0.03 1 649 64 64 ILE HD1 H 0.76 0.03 1 650 64 64 ILE C C 176.83 0.20 1 651 64 64 ILE CA C 65.18 0.20 1 652 64 64 ILE CB C 36.72 0.20 1 653 64 64 ILE CG1 C 28.97 0.20 1 654 64 64 ILE CG2 C 17.59 0.20 1 655 64 64 ILE CD1 C 13.63 0.20 1 656 64 64 ILE N N 119.80 0.20 1 657 65 65 ASP H H 7.79 0.03 1 658 65 65 ASP HA H 4.22 0.03 1 659 65 65 ASP HB2 H 2.63 0.03 2 660 65 65 ASP HB3 H 2.63 0.03 2 661 65 65 ASP C C 177.62 0.20 1 662 65 65 ASP CA C 57.91 0.20 1 663 65 65 ASP CB C 42.15 0.20 1 664 65 65 ASP N N 118.09 0.20 1 665 66 66 ALA H H 7.62 0.03 1 666 66 66 ALA HA H 3.95 0.03 1 667 66 66 ALA HB H 1.38 0.03 1 668 66 66 ALA C C 181.14 0.20 1 669 66 66 ALA CA C 54.97 0.20 1 670 66 66 ALA CB C 18.67 0.20 1 671 66 66 ALA N N 118.37 0.20 1 672 67 67 LEU H H 8.18 0.03 1 673 67 67 LEU HA H 3.95 0.03 1 674 67 67 LEU HB2 H 1.37 0.03 2 675 67 67 LEU HB3 H 1.85 0.03 2 676 67 67 LEU HG H 1.41 0.03 1 677 67 67 LEU HD2 H 0.82 0.03 2 678 67 67 LEU C C 178.21 0.20 1 679 67 67 LEU CA C 57.42 0.20 1 680 67 67 LEU CB C 42.10 0.20 1 681 67 67 LEU CG C 25.80 0.20 1 682 67 67 LEU CD2 C 23.66 0.20 2 683 67 67 LEU N N 118.03 0.20 1 684 68 68 MET H H 7.77 0.03 1 685 68 68 MET HA H 4.26 0.03 1 686 68 68 MET HB2 H 2.18 0.03 2 687 68 68 MET HB3 H 2.18 0.03 2 688 68 68 MET HG2 H 2.63 0.03 2 689 68 68 MET HG3 H 2.76 0.03 2 690 68 68 MET HE H 1.98 0.03 1 691 68 68 MET C C 177.05 0.20 1 692 68 68 MET CA C 56.99 0.20 1 693 68 68 MET CB C 32.39 0.20 1 694 68 68 MET CG C 32.71 0.20 1 695 68 68 MET CE C 17.00 0.20 1 696 68 68 MET N N 114.28 0.20 1 697 69 69 ARG H H 7.18 0.03 1 698 69 69 ARG HA H 4.41 0.03 1 699 69 69 ARG HB2 H 1.64 0.03 2 700 69 69 ARG HB3 H 1.99 0.03 2 701 69 69 ARG HG2 H 1.62 0.03 2 702 69 69 ARG HG3 H 1.62 0.03 2 703 69 69 ARG HD2 H 3.05 0.03 2 704 69 69 ARG HD3 H 3.15 0.03 2 705 69 69 ARG C C 176.48 0.20 1 706 69 69 ARG CA C 55.56 0.20 1 707 69 69 ARG CB C 30.97 0.20 1 708 69 69 ARG CG C 27.74 0.20 1 709 69 69 ARG CD C 43.43 0.20 1 710 69 69 ARG N N 115.48 0.20 1 711 70 70 ILE H H 7.07 0.03 1 712 70 70 ILE HA H 3.93 0.03 1 713 70 70 ILE HB H 1.88 0.03 1 714 70 70 ILE HG12 H 1.17 0.03 2 715 70 70 ILE HG13 H 1.69 0.03 2 716 70 70 ILE HG2 H 0.85 0.03 1 717 70 70 ILE HD1 H 0.80 0.03 1 718 70 70 ILE CA C 62.27 0.20 1 719 70 70 ILE CB C 39.05 0.20 1 720 70 70 ILE CG1 C 27.80 0.20 1 721 70 70 ILE CG2 C 17.15 0.20 1 722 70 70 ILE CD1 C 14.98 0.20 1 723 70 70 ILE N N 119.93 0.20 1 724 71 71 ASN HA H 4.86 0.03 1 725 71 71 ASN HB2 H 2.62 0.03 2 726 71 71 ASN HB3 H 2.74 0.03 2 727 71 71 ASN HD21 H 7.35 0.03 1 728 71 71 ASN HD22 H 6.72 0.03 1 729 71 71 ASN C C 174.19 0.20 1 730 71 71 ASN CA C 52.33 0.20 1 731 71 71 ASN CB C 39.18 0.20 1 732 71 71 ASN ND2 N 111.83 0.20 1 733 72 72 LEU H H 8.44 0.03 1 734 72 72 LEU HA H 4.61 0.03 1 735 72 72 LEU HB2 H 1.71 0.03 2 736 72 72 LEU HB3 H 1.71 0.03 2 737 72 72 LEU HG H 1.62 0.03 1 738 72 72 LEU HD1 H 0.85 0.03 2 739 72 72 LEU HD2 H 0.84 0.03 2 740 72 72 LEU CA C 52.41 0.20 1 741 72 72 LEU CB C 41.67 0.20 1 742 72 72 LEU CG C 26.96 0.20 1 743 72 72 LEU CD1 C 23.01 0.20 2 744 72 72 LEU CD2 C 25.63 0.20 2 745 72 72 LEU N N 125.70 0.20 1 746 73 73 PRO HA H 4.42 0.03 1 747 73 73 PRO HB2 H 1.83 0.03 2 748 73 73 PRO HB3 H 2.34 0.03 2 749 73 73 PRO HG2 H 1.86 0.03 2 750 73 73 PRO HG3 H 1.98 0.03 2 751 73 73 PRO HD2 H 3.70 0.03 2 752 73 73 PRO HD3 H 3.70 0.03 2 753 73 73 PRO C C 176.11 0.20 1 754 73 73 PRO CA C 62.24 0.20 1 755 73 73 PRO CB C 32.45 0.20 1 756 73 73 PRO CG C 27.57 0.20 1 757 73 73 PRO CD C 50.58 0.20 1 758 74 74 ALA H H 8.16 0.03 1 759 74 74 ALA HA H 4.17 0.03 1 760 74 74 ALA HB H 1.38 0.03 1 761 74 74 ALA C C 178.43 0.20 1 762 74 74 ALA CA C 53.55 0.20 1 763 74 74 ALA CB C 18.30 0.20 1 764 74 74 ALA N N 123.29 0.20 1 765 75 75 GLY H H 8.42 0.03 1 766 75 75 GLY HA2 H 3.78 0.03 2 767 75 75 GLY HA3 H 4.21 0.03 2 768 75 75 GLY C C 174.14 0.20 1 769 75 75 GLY CA C 45.02 0.20 1 770 75 75 GLY N N 106.75 0.20 1 771 76 76 VAL H H 7.46 0.03 1 772 76 76 VAL HA H 4.66 0.03 1 773 76 76 VAL HB H 1.96 0.03 1 774 76 76 VAL HG1 H 0.75 0.03 2 775 76 76 VAL HG2 H 0.86 0.03 2 776 76 76 VAL C C 174.12 0.20 1 777 76 76 VAL CA C 61.07 0.20 1 778 76 76 VAL CB C 32.96 0.20 1 779 76 76 VAL CG1 C 21.50 0.20 2 780 76 76 VAL CG2 C 21.45 0.20 2 781 76 76 VAL N N 120.55 0.20 1 782 77 77 ASP H H 8.95 0.03 1 783 77 77 ASP HA H 4.97 0.03 1 784 77 77 ASP HB2 H 2.62 0.03 2 785 77 77 ASP HB3 H 2.50 0.03 2 786 77 77 ASP C C 175.02 0.20 1 787 77 77 ASP CA C 53.55 0.20 1 788 77 77 ASP CB C 43.84 0.20 1 789 77 77 ASP N N 128.07 0.20 1 790 78 78 VAL H H 8.46 0.03 1 791 78 78 VAL HA H 4.85 0.03 1 792 78 78 VAL HB H 1.89 0.03 1 793 78 78 VAL HG1 H 0.82 0.03 2 794 78 78 VAL HG2 H 0.74 0.03 2 795 78 78 VAL C C 174.28 0.20 1 796 78 78 VAL CA C 60.72 0.20 1 797 78 78 VAL CB C 34.60 0.20 1 798 78 78 VAL N N 122.00 0.20 1 799 79 79 GLU H H 8.82 0.03 1 800 79 79 GLU CA C 54.80 0.20 1 801 79 79 GLU CB C 33.61 0.20 1 802 79 79 GLU N N 127.38 0.20 1 stop_ save_