data_6812 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ta0938 ; _BMRB_accession_number 6812 _BMRB_flat_file_name bmr6812.str _Entry_type original _Submission_date 2005-09-08 _Accession_date 2005-09-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structural genomics target TA0938 from Thermoplasma acidophilum' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monleon Daniel . . 2 Nunes Sofia . . 3 Yee Adelinda . . 4 Arrowsmith Cheryl . . 5 Celda Bernardo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 541 "13C chemical shifts" 389 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-06-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance Assignments for the Hypothetical Protein TA0938 from Termoplasma Acidophilum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16703419 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monleon Daniel . . 2 Nunes Sofia . . 3 Esteve Vicent . . 4 Yee Adelinda . . 5 Arrowsmith Cheryl . . 6 Celda Bernardo . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 36 _Page_last 36 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ta0938 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ta0938 $ta0938 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state unknown _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ta0938 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ta0938 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MSEVNIVVNGREAGSKSKGC ALCGATWGDYHADFLGEDLF FCCDICAAEFMNMMDEAFKH TARHNVDELHIDGNYQLGRN VLLKNGEDRLRFYVKFGPGA VIKEFKITD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 VAL 5 ASN 6 ILE 7 VAL 8 VAL 9 ASN 10 GLY 11 ARG 12 GLU 13 ALA 14 GLY 15 SER 16 LYS 17 SER 18 LYS 19 GLY 20 CYS 21 ALA 22 LEU 23 CYS 24 GLY 25 ALA 26 THR 27 TRP 28 GLY 29 ASP 30 TYR 31 HIS 32 ALA 33 ASP 34 PHE 35 LEU 36 GLY 37 GLU 38 ASP 39 LEU 40 PHE 41 PHE 42 CYS 43 CYS 44 ASP 45 ILE 46 CYS 47 ALA 48 ALA 49 GLU 50 PHE 51 MET 52 ASN 53 MET 54 MET 55 ASP 56 GLU 57 ALA 58 PHE 59 LYS 60 HIS 61 THR 62 ALA 63 ARG 64 HIS 65 ASN 66 VAL 67 ASP 68 GLU 69 LEU 70 HIS 71 ILE 72 ASP 73 GLY 74 ASN 75 TYR 76 GLN 77 LEU 78 GLY 79 ARG 80 ASN 81 VAL 82 LEU 83 LEU 84 LYS 85 ASN 86 GLY 87 GLU 88 ASP 89 ARG 90 LEU 91 ARG 92 PHE 93 TYR 94 VAL 95 LYS 96 PHE 97 GLY 98 PRO 99 GLY 100 ALA 101 VAL 102 ILE 103 LYS 104 GLU 105 PHE 106 LYS 107 ILE 108 THR 109 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 PDB 2FQH "Nmr Structure Of Hypothetical Protein Ta0938 From Termoplasma Acidophilum" 100.00 109 100.00 100.00 3.80e-74 EMBL CAC12067 "hypothetical protein [Thermoplasma acidophilum]" 100.00 110 100.00 100.00 3.48e-74 REF NP_394396 "hypothetical protein Ta0938 [Thermoplasma acidophilum DSM 1728]" 100.00 110 100.00 100.00 3.48e-74 REF WP_010901347 "hypothetical protein [Thermoplasma acidophilum]" 100.00 110 100.00 100.00 3.48e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ta0938 'Thermoplasma acidophilum' 2303 Archaea 'Not applicable' Thermoplasma acidophilum 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 $ta0938 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ta0938 1 mM '[U-15N; U-13C]' 'sodium phosphate' 25 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_800_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)HN_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)HN _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_H(CC)(C)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(C)NH _Sample_label . save_ save_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'pH 6.5, 25 mM sodium phosphate' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 . N 15 . . . . . . . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name ta0938 _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 MET HA H 4.35 0.02 1 2 1 1 MET HB2 H 1.99 0.02 2 3 1 1 MET HB3 H 1.95 0.02 2 4 1 1 MET HG2 H 2.31 0.02 1 5 1 1 MET HG3 H 2.31 0.02 1 6 1 1 MET C C 171.11 0.20 1 7 1 1 MET CA C 55.58 0.20 1 8 1 1 MET CB C 32.75 0.20 1 9 1 1 MET CG C 30.07 0.20 1 10 2 2 SER H H 8.34 0.02 1 11 2 2 SER HA H 4.48 0.02 1 12 2 2 SER HB2 H 3.80 0.02 1 13 2 2 SER HB3 H 3.80 0.02 1 14 2 2 SER HG H 5.31 0.02 1 15 2 2 SER C C 170.70 0.20 1 16 2 2 SER CA C 58.38 0.20 1 17 2 2 SER CB C 64.11 0.20 1 18 2 2 SER N N 116.90 0.20 1 19 3 3 GLU H H 8.64 0.02 1 20 3 3 GLU HA H 4.16 0.02 1 21 3 3 GLU HB2 H 2.04 0.02 1 22 3 3 GLU HB3 H 2.04 0.02 1 23 3 3 GLU HG2 H 2.13 0.02 1 24 3 3 GLU HG3 H 2.13 0.02 1 25 3 3 GLU C C 173.88 0.20 1 26 3 3 GLU CA C 56.24 0.20 1 27 3 3 GLU CB C 30.51 0.20 1 28 3 3 GLU CG C 33.71 0.20 1 29 3 3 GLU N N 123.50 0.20 1 30 4 4 VAL H H 8.28 0.02 1 31 4 4 VAL HA H 4.51 0.02 1 32 4 4 VAL HB H 1.79 0.02 1 33 4 4 VAL HG1 H 0.71 0.02 1 34 4 4 VAL HG2 H 0.71 0.02 1 35 4 4 VAL C C 176.33 0.20 1 36 4 4 VAL CA C 55.10 0.20 1 37 4 4 VAL CB C 29.73 0.20 1 38 4 4 VAL CG1 C 19.56 0.20 1 39 4 4 VAL CG2 C 18.60 0.20 1 40 4 4 VAL N N 119.40 0.20 1 41 5 5 ASN H H 8.51 0.02 1 42 5 5 ASN HA H 5.01 0.02 1 43 5 5 ASN HB2 H 2.66 0.02 1 44 5 5 ASN HB3 H 2.66 0.02 1 45 5 5 ASN C C 177.60 0.20 1 46 5 5 ASN CA C 54.90 0.20 1 47 5 5 ASN CB C 42.40 0.20 1 48 5 5 ASN N N 122.70 0.20 1 49 6 6 ILE H H 7.66 0.02 1 50 6 6 ILE HA H 4.85 0.02 1 51 6 6 ILE HB H 1.73 0.02 1 52 6 6 ILE HG12 H 1.11 0.02 1 53 6 6 ILE HG13 H 1.11 0.02 1 54 6 6 ILE HG2 H 0.71 0.02 1 55 6 6 ILE HD1 H 0.62 0.02 1 56 6 6 ILE C C 173.70 0.20 1 57 6 6 ILE CA C 58.86 0.20 1 58 6 6 ILE CB C 40.02 0.20 1 59 6 6 ILE CG1 C 25.59 0.20 1 60 6 6 ILE CG2 C 17.46 0.20 1 61 6 6 ILE CD1 C 12.95 0.20 1 62 6 6 ILE N N 125.50 0.20 1 63 7 7 VAL H H 7.41 0.02 1 64 7 7 VAL HA H 4.45 0.02 1 65 7 7 VAL HB H 1.94 0.02 1 66 7 7 VAL HG1 H 0.85 0.02 2 67 7 7 VAL HG2 H 0.77 0.02 2 68 7 7 VAL C C 173.83 0.20 1 69 7 7 VAL CA C 54.72 0.20 1 70 7 7 VAL CB C 31.18 0.20 1 71 7 7 VAL CG1 C 18.30 0.20 1 72 7 7 VAL CG2 C 18.91 0.20 1 73 7 7 VAL N N 123.05 0.20 1 74 8 8 VAL H H 8.43 0.02 1 75 8 8 VAL HA H 4.58 0.02 1 76 8 8 VAL HB H 2.04 0.02 1 77 8 8 VAL HG1 H 0.88 0.02 1 78 8 8 VAL HG2 H 0.88 0.02 1 79 8 8 VAL C C 172.30 0.20 1 80 8 8 VAL CA C 58.81 0.20 1 81 8 8 VAL CB C 32.01 0.20 1 82 8 8 VAL N N 124.37 0.20 1 83 9 9 ASN H H 6.94 0.02 1 84 9 9 ASN HA H 4.92 0.02 1 85 9 9 ASN HB2 H 2.75 0.02 2 86 9 9 ASN HB3 H 2.68 0.02 2 87 9 9 ASN C C 172.69 0.20 1 88 9 9 ASN CA C 50.79 0.20 1 89 9 9 ASN CB C 38.38 0.20 1 90 9 9 ASN N N 119.63 0.20 1 91 10 10 GLY H H 9.05 0.02 1 92 10 10 GLY HA2 H 4.10 0.02 2 93 10 10 GLY HA3 H 4.07 0.02 2 94 10 10 GLY C C 171.67 0.20 1 95 10 10 GLY CA C 42.91 0.20 1 96 10 10 GLY N N 103.14 0.20 1 97 11 11 ARG H H 8.62 0.02 1 98 11 11 ARG HA H 4.44 0.02 1 99 11 11 ARG HB2 H 1.78 0.02 1 100 11 11 ARG HB3 H 1.78 0.02 1 101 11 11 ARG HG2 H 1.65 0.02 1 102 11 11 ARG HG3 H 1.65 0.02 1 103 11 11 ARG HD2 H 2.96 0.02 1 104 11 11 ARG HD3 H 2.96 0.02 1 105 11 11 ARG C C 173.41 0.20 1 106 11 11 ARG CA C 53.46 0.20 1 107 11 11 ARG CB C 31.49 0.20 1 108 11 11 ARG CD C 41.93 0.20 1 109 11 11 ARG N N 116.05 0.20 1 110 12 12 GLU H H 8.44 0.02 1 111 12 12 GLU HA H 4.57 0.02 1 112 12 12 GLU HB2 H 2.04 0.02 2 113 12 12 GLU HB3 H 2.07 0.02 2 114 12 12 GLU HG2 H 2.19 0.02 1 115 12 12 GLU HG3 H 2.19 0.02 1 116 12 12 GLU C C 174.39 0.20 1 117 12 12 GLU CA C 53.65 0.20 1 118 12 12 GLU CB C 28.60 0.20 1 119 12 12 GLU CG C 34.68 0.20 1 120 12 12 GLU N N 122.60 0.20 1 121 13 13 ALA H H 8.87 0.02 1 122 13 13 ALA HA H 4.31 0.02 1 123 13 13 ALA HB H 1.42 0.02 1 124 13 13 ALA C C 174.44 0.20 1 125 13 13 ALA CA C 51.46 0.20 1 126 13 13 ALA CB C 16.95 0.20 1 127 13 13 ALA N N 118.51 0.20 1 128 14 14 GLY H H 7.96 0.02 1 129 14 14 GLY HA2 H 4.02 0.02 2 130 14 14 GLY HA3 H 3.95 0.02 2 131 14 14 GLY C C 171.22 0.20 1 132 14 14 GLY CA C 43.11 0.20 1 133 14 14 GLY N N 109.34 0.20 1 134 15 15 SER H H 8.13 0.02 1 135 15 15 SER HA H 4.60 0.02 1 136 15 15 SER HB2 H 3.79 0.02 1 137 15 15 SER HB3 H 3.79 0.02 1 138 15 15 SER HG H 5.31 0.02 1 139 15 15 SER C C 172.78 0.20 1 140 15 15 SER CA C 54.50 0.20 1 141 15 15 SER CB C 63.30 0.20 1 142 15 15 SER N N 116.79 0.20 1 143 16 16 LYS H H 6.73 0.02 1 144 16 16 LYS HA H 4.59 0.02 1 145 16 16 LYS HB2 H 1.73 0.02 2 146 16 16 LYS HB3 H 1.70 0.02 2 147 16 16 LYS HG2 H 1.36 0.02 1 148 16 16 LYS HG3 H 1.36 0.02 1 149 16 16 LYS HD2 H 1.55 0.02 1 150 16 16 LYS HD3 H 1.55 0.02 1 151 16 16 LYS HE2 H 2.92 0.02 1 152 16 16 LYS HE3 H 2.92 0.02 1 153 16 16 LYS C C 173.92 0.20 1 154 16 16 LYS CA C 53.74 0.20 1 155 16 16 LYS CB C 31.58 0.20 1 156 16 16 LYS CG C 23.20 0.20 1 157 16 16 LYS CD C 26.87 0.20 1 158 16 16 LYS CE C 38.98 0.20 1 159 16 16 LYS N N 115.56 0.20 1 160 17 17 SER H H 7.78 0.02 1 161 17 17 SER HA H 4.79 0.02 1 162 17 17 SER HB2 H 3.98 0.02 1 163 17 17 SER HB3 H 3.98 0.02 1 164 17 17 SER HG H 5.31 0.02 1 165 17 17 SER C C 177.90 0.20 1 166 17 17 SER CA C 59.84 0.20 1 167 17 17 SER CB C 62.77 0.20 1 168 17 17 SER N N 108.40 0.20 1 169 18 18 LYS H H 7.23 0.02 1 170 18 18 LYS HA H 4.34 0.02 1 171 18 18 LYS HB2 H 1.81 0.02 1 172 18 18 LYS HB3 H 1.81 0.02 1 173 18 18 LYS HG2 H 1.49 0.02 1 174 18 18 LYS HG3 H 1.49 0.02 1 175 18 18 LYS HD2 H 1.63 0.02 1 176 18 18 LYS HD3 H 1.63 0.02 1 177 18 18 LYS HE2 H 2.95 0.02 1 178 18 18 LYS HE3 H 2.95 0.02 1 179 18 18 LYS C C 174.36 0.20 1 180 18 18 LYS CA C 57.77 0.20 1 181 18 18 LYS CB C 34.78 0.20 1 182 18 18 LYS CG C 22.76 0.20 1 183 18 18 LYS CD C 26.92 0.20 1 184 18 18 LYS CE C 39.37 0.20 1 185 18 18 LYS N N 120.00 0.20 1 186 19 19 GLY H H 8.46 0.02 1 187 19 19 GLY HA2 H 3.99 0.02 2 188 19 19 GLY HA3 H 3.96 0.02 2 189 19 19 GLY C C 170.93 0.20 1 190 19 19 GLY CA C 43.67 0.20 1 191 19 19 GLY N N 104.90 0.20 1 192 20 20 CYS H H 8.60 0.02 1 193 20 20 CYS HA H 5.05 0.02 1 194 20 20 CYS HB2 H 2.81 0.02 1 195 20 20 CYS HB3 H 2.81 0.02 1 196 20 20 CYS C C 171.28 0.20 1 197 20 20 CYS CA C 54.48 0.20 1 198 20 20 CYS CB C 44.14 0.20 1 199 20 20 CYS N N 117.03 0.20 1 200 21 21 ALA H H 8.97 0.02 1 201 21 21 ALA HA H 4.65 0.02 1 202 21 21 ALA HB H 1.31 0.02 1 203 21 21 ALA C C 170.81 0.20 1 204 21 21 ALA CA C 51.49 0.20 1 205 21 21 ALA CB C 22.77 0.20 1 206 21 21 ALA N N 123.00 0.20 1 207 22 22 LEU H H 8.24 0.02 1 208 22 22 LEU HA H 4.85 0.02 1 209 22 22 LEU HB2 H 1.57 0.02 1 210 22 22 LEU HB3 H 1.57 0.02 1 211 22 22 LEU HG H 1.59 0.02 1 212 22 22 LEU HD1 H 0.78 0.02 2 213 22 22 LEU HD2 H 0.83 0.02 2 214 22 22 LEU C C 173.89 0.20 1 215 22 22 LEU CA C 54.23 0.20 1 216 22 22 LEU CB C 42.77 0.20 1 217 22 22 LEU CG C 24.78 0.20 1 218 22 22 LEU CD1 C 22.23 0.20 1 219 22 22 LEU CD2 C 22.63 0.20 1 220 22 22 LEU N N 119.16 0.20 1 221 23 23 CYS H H 8.80 0.02 1 222 23 23 CYS HA H 4.80 0.02 1 223 23 23 CYS HB2 H 2.94 0.02 1 224 23 23 CYS HB3 H 2.94 0.02 1 225 23 23 CYS HG H 1.56 0.02 1 226 23 23 CYS C C 177.76 0.20 1 227 23 23 CYS CA C 55.33 0.20 1 228 23 23 CYS CB C 32.28 0.20 1 229 23 23 CYS N N 123.40 0.20 1 230 24 24 GLY H H 8.85 0.02 1 231 24 24 GLY HA2 H 4.02 0.02 2 232 24 24 GLY HA3 H 3.96 0.02 2 233 24 24 GLY C C 171.62 0.20 1 234 24 24 GLY CA C 42.69 0.20 1 235 24 24 GLY N N 126.09 0.20 1 236 25 25 ALA H H 7.87 0.02 1 237 25 25 ALA HA H 4.46 0.02 1 238 25 25 ALA HB H 1.15 0.02 1 239 25 25 ALA C C 173.80 0.20 1 240 25 25 ALA CA C 49.92 0.20 1 241 25 25 ALA CB C 18.80 0.20 1 242 25 25 ALA N N 120.48 0.20 1 243 26 26 THR H H 8.49 0.02 1 244 26 26 THR HA H 4.24 0.02 1 245 26 26 THR HB H 4.08 0.02 1 246 26 26 THR HG1 H 5.23 0.02 1 247 26 26 THR HG2 H 1.18 0.02 1 248 26 26 THR C C 173.56 0.20 1 249 26 26 THR CA C 60.86 0.20 1 250 26 26 THR CB C 66.63 0.20 1 251 26 26 THR CG2 C 19.87 0.20 1 252 26 26 THR N N 115.66 0.20 1 253 27 27 TRP H H 8.79 0.02 1 254 27 27 TRP HA H 4.24 0.02 1 255 27 27 TRP HB2 H 3.17 0.02 2 256 27 27 TRP HB3 H 3.09 0.02 2 257 27 27 TRP C C 174.62 0.20 1 258 27 27 TRP CA C 58.21 0.20 1 259 27 27 TRP CB C 27.42 0.20 1 260 27 27 TRP N N 124.68 0.20 1 261 28 28 GLY H H 8.31 0.02 1 262 28 28 GLY HA2 H 3.78 0.02 2 263 28 28 GLY HA3 H 3.74 0.02 2 264 28 28 GLY C C 174.05 0.20 1 265 28 28 GLY CA C 43.16 0.20 1 266 28 28 GLY N N 105.42 0.20 1 267 29 29 ASP H H 7.77 0.02 1 268 29 29 ASP HA H 4.59 0.02 1 269 29 29 ASP HB2 H 2.72 0.02 2 270 29 29 ASP HB3 H 2.69 0.02 2 271 29 29 ASP C C 174.11 0.20 1 272 29 29 ASP CA C 61.63 0.20 1 273 29 29 ASP CB C 41.20 0.20 1 274 29 29 ASP N N 114.48 0.20 1 275 30 30 TYR H H 9.03 0.02 1 276 30 30 TYR HA H 4.91 0.02 1 277 30 30 TYR HB2 H 2.84 0.02 1 278 30 30 TYR HB3 H 2.84 0.02 1 279 30 30 TYR CA C 52.95 0.20 1 280 30 30 TYR CB C 44.35 0.20 1 281 30 30 TYR N N 127.82 0.20 1 282 31 31 HIS H H 9.70 0.02 1 283 31 31 HIS HA H 4.79 0.02 1 284 31 31 HIS HB2 H 2.89 0.02 2 285 31 31 HIS HB3 H 2.86 0.02 2 286 31 31 HIS C C 172.31 0.20 1 287 31 31 HIS CA C 53.44 0.20 1 288 31 31 HIS CB C 28.42 0.20 1 289 31 31 HIS N N 111.15 0.20 1 290 32 32 ALA H H 8.60 0.02 1 291 32 32 ALA HA H 4.59 0.02 1 292 32 32 ALA HB H 1.36 0.02 1 293 32 32 ALA C C 173.51 0.20 1 294 32 32 ALA CA C 55.21 0.20 1 295 32 32 ALA CB C 18.20 0.20 1 296 32 32 ALA N N 124.21 0.20 1 297 33 33 ASP H H 8.40 0.02 1 298 33 33 ASP HA H 5.00 0.02 1 299 33 33 ASP HB2 H 2.46 0.02 1 300 33 33 ASP HB3 H 2.46 0.02 1 301 33 33 ASP C C 172.82 0.20 1 302 33 33 ASP CA C 55.57 0.20 1 303 33 33 ASP CB C 41.55 0.20 1 304 33 33 ASP N N 124.05 0.20 1 305 34 34 PHE H H 8.00 0.02 1 306 34 34 PHE HA H 5.26 0.02 1 307 34 34 PHE HB2 H 2.99 0.02 2 308 34 34 PHE HB3 H 2.92 0.02 2 309 34 34 PHE CA C 57.77 0.20 1 310 34 34 PHE CB C 38.44 0.20 1 311 34 34 PHE N N 119.45 0.20 1 312 35 35 LEU H H 8.00 0.02 1 313 35 35 LEU HA H 4.88 0.02 1 314 35 35 LEU HB2 H 1.59 0.02 1 315 35 35 LEU HB3 H 1.59 0.02 1 316 35 35 LEU HG H 1.51 0.02 1 317 35 35 LEU HD1 H 0.83 0.02 2 318 35 35 LEU C C 170.36 0.20 1 319 35 35 LEU CA C 54.78 0.20 1 320 35 35 LEU CB C 42.95 0.20 1 321 35 35 LEU CG C 25.25 0.20 1 322 35 35 LEU CD1 C 22.73 0.20 1 323 35 35 LEU N N 121.38 0.20 1 324 36 36 GLY H H 8.48 0.02 1 325 36 36 GLY HA2 H 4.02 0.02 1 326 36 36 GLY HA3 H 4.02 0.02 1 327 36 36 GLY C C 172.26 0.20 1 328 36 36 GLY CA C 43.82 0.20 1 329 36 36 GLY N N 122.44 0.20 1 330 37 37 GLU H H 8.05 0.02 1 331 37 37 GLU HA H 4.35 0.02 1 332 37 37 GLU HB2 H 1.84 0.02 1 333 37 37 GLU HB3 H 1.84 0.02 1 334 37 37 GLU HG2 H 2.12 0.02 1 335 37 37 GLU HG3 H 2.12 0.02 1 336 37 37 GLU C C 173.12 0.20 1 337 37 37 GLU CA C 53.92 0.20 1 338 37 37 GLU CB C 29.45 0.20 1 339 37 37 GLU CG C 34.02 0.20 1 340 37 37 GLU N N 116.23 0.20 1 341 38 38 ASP H H 8.51 0.02 1 342 38 38 ASP HA H 4.57 0.02 1 343 38 38 ASP HB2 H 2.64 0.02 2 344 38 38 ASP HB3 H 2.58 0.02 2 345 38 38 ASP C C 173.38 0.20 1 346 38 38 ASP CA C 52.70 0.20 1 347 38 38 ASP CB C 41.65 0.20 1 348 38 38 ASP N N 118.75 0.20 1 349 39 39 LEU H H 8.12 0.02 1 350 39 39 LEU HA H 4.42 0.02 1 351 39 39 LEU HB2 H 1.64 0.02 1 352 39 39 LEU HB3 H 1.64 0.02 1 353 39 39 LEU HG H 1.43 0.02 1 354 39 39 LEU HD1 H 0.88 0.02 2 355 39 39 LEU HD2 H 0.81 0.02 2 356 39 39 LEU C C 174.32 0.20 1 357 39 39 LEU CA C 52.64 0.20 1 358 39 39 LEU CB C 41.61 0.20 1 359 39 39 LEU CG C 25.50 0.20 1 360 39 39 LEU CD1 C 21.57 0.20 1 361 39 39 LEU CD2 C 20.58 0.20 1 362 39 39 LEU N N 117.93 0.20 1 363 40 40 PHE H H 9.19 0.02 1 364 40 40 PHE HA H 4.86 0.02 1 365 40 40 PHE HB2 H 2.96 0.02 1 366 40 40 PHE HB3 H 2.96 0.02 1 367 40 40 PHE C C 174.87 0.20 1 368 40 40 PHE CA C 60.27 0.20 1 369 40 40 PHE CB C 33.68 0.20 1 370 40 40 PHE N N 126.31 0.20 1 371 41 41 PHE H H 8.85 0.02 1 372 41 41 PHE HA H 4.63 0.02 1 373 41 41 PHE HB2 H 3.04 0.02 1 374 41 41 PHE HB3 H 3.04 0.02 1 375 41 41 PHE C C 175.80 0.20 1 376 41 41 PHE CA C 53.56 0.20 1 377 41 41 PHE CB C 44.60 0.20 1 378 41 41 PHE N N 127.93 0.20 1 379 42 42 CYS H H 6.73 0.02 1 380 42 42 CYS HA H 4.82 0.02 1 381 42 42 CYS HB2 H 2.81 0.02 1 382 42 42 CYS HB3 H 2.81 0.02 1 383 42 42 CYS C C 172.82 0.20 1 384 42 42 CYS CA C 56.61 0.20 1 385 42 42 CYS CB C 36.01 0.20 1 386 42 42 CYS N N 119.53 0.20 1 387 43 43 CYS H H 7.94 0.02 1 388 43 43 CYS HA H 4.98 0.02 1 389 43 43 CYS HB2 H 2.71 0.02 1 390 43 43 CYS HB3 H 2.71 0.02 1 391 43 43 CYS C C 171.54 0.20 1 392 43 43 CYS CA C 54.90 0.20 1 393 43 43 CYS CB C 34.36 0.20 1 394 43 43 CYS N N 121.23 0.20 1 395 44 44 ASP H H 8.74 0.02 1 396 44 44 ASP HA H 5.04 0.02 1 397 44 44 ASP HB2 H 2.59 0.02 1 398 44 44 ASP HB3 H 2.59 0.02 1 399 44 44 ASP C C 177.81 0.20 1 400 44 44 ASP CA C 55.08 0.20 1 401 44 44 ASP CB C 45.63 0.20 1 402 44 44 ASP N N 101.90 0.20 1 403 45 45 ILE H H 8.18 0.02 1 404 45 45 ILE HA H 4.34 0.02 1 405 45 45 ILE HB H 1.88 0.02 1 406 45 45 ILE HG12 H 1.29 0.02 1 407 45 45 ILE HG13 H 1.29 0.02 1 408 45 45 ILE HG2 H 0.80 0.02 1 409 45 45 ILE HD1 H 0.83 0.02 1 410 45 45 ILE C C 173.89 0.20 1 411 45 45 ILE CA C 61.58 0.20 1 412 45 45 ILE CB C 33.19 0.20 1 413 45 45 ILE CG1 C 25.54 0.20 1 414 45 45 ILE CG2 C 17.32 0.20 1 415 45 45 ILE CD1 C 11.87 0.20 1 416 45 45 ILE N N 114.90 0.20 1 417 46 46 CYS H H 9.10 0.02 1 418 46 46 CYS HA H 4.37 0.02 1 419 46 46 CYS C C 170.10 0.20 1 420 46 46 CYS CA C 61.00 0.20 1 421 46 46 CYS CB C 43.10 0.20 1 422 46 46 CYS N N 129.52 0.20 1 423 47 47 ALA H H 9.52 0.02 1 424 47 47 ALA HA H 4.49 0.02 1 425 47 47 ALA HB H 1.30 0.02 1 426 47 47 ALA C C 175.30 0.20 1 427 47 47 ALA CA C 55.02 0.20 1 428 47 47 ALA CB C 16.72 0.20 1 429 47 47 ALA N N 131.15 0.20 1 430 48 48 ALA H H 8.23 0.02 1 431 48 48 ALA HA H 4.28 0.02 1 432 48 48 ALA HB H 1.37 0.02 1 433 48 48 ALA C C 174.99 0.20 1 434 48 48 ALA CA C 51.25 0.20 1 435 48 48 ALA CB C 17.16 0.20 1 436 48 48 ALA N N 122.50 0.20 1 437 49 49 GLU H H 8.21 0.02 1 438 49 49 GLU HA H 4.09 0.02 1 439 49 49 GLU HB2 H 2.03 0.02 1 440 49 49 GLU HB3 H 2.03 0.02 1 441 49 49 GLU HG2 H 2.29 0.02 1 442 49 49 GLU HG3 H 2.29 0.02 1 443 49 49 GLU C C 174.50 0.20 1 444 49 49 GLU CA C 55.33 0.20 1 445 49 49 GLU CB C 26.76 0.20 1 446 49 49 GLU CG C 33.27 0.20 1 447 49 49 GLU N N 122.11 0.20 1 448 50 50 PHE H H 8.92 0.02 1 449 50 50 PHE HA H 4.37 0.02 1 450 50 50 PHE HB2 H 2.93 0.02 1 451 50 50 PHE HB3 H 2.93 0.02 1 452 50 50 PHE C C 176.70 0.20 1 453 50 50 PHE CA C 54.05 0.20 1 454 50 50 PHE CB C 45.94 0.20 1 455 50 50 PHE N N 126.30 0.20 1 456 51 51 MET H H 8.99 0.02 1 457 51 51 MET HA H 4.35 0.02 1 458 51 51 MET HB2 H 2.19 0.02 1 459 51 51 MET HB3 H 2.19 0.02 1 460 51 51 MET HG2 H 2.33 0.02 1 461 51 51 MET HG3 H 2.33 0.02 1 462 51 51 MET HE H 2.02 0.02 1 463 51 51 MET C C 173.21 0.20 1 464 51 51 MET CA C 54.35 0.20 1 465 51 51 MET CB C 32.95 0.20 1 466 51 51 MET CG C 30.00 0.20 1 467 51 51 MET CE C 15.14 0.20 1 468 51 51 MET N N 126.90 0.20 1 469 52 52 ASN H H 8.75 0.02 1 470 52 52 ASN HA H 5.00 0.02 1 471 52 52 ASN HB2 H 2.63 0.02 2 472 52 52 ASN HB3 H 2.61 0.02 2 473 52 52 ASN C C 170.19 0.20 1 474 52 52 ASN CA C 55.51 0.20 1 475 52 52 ASN CB C 41.79 0.20 1 476 52 52 ASN N N 118.70 0.20 1 477 53 53 MET H H 7.95 0.02 1 478 53 53 MET HA H 4.44 0.02 1 479 53 53 MET HB2 H 1.98 0.02 2 480 53 53 MET HB3 H 1.94 0.02 2 481 53 53 MET HG2 H 2.47 0.02 2 482 53 53 MET HG3 H 2.42 0.02 2 483 53 53 MET HE H 1.90 0.02 1 484 53 53 MET C C 178.70 0.20 1 485 53 53 MET CA C 55.39 0.20 1 486 53 53 MET CB C 38.56 0.20 1 487 53 53 MET CG C 30.30 0.20 1 488 53 53 MET CE C 15.07 0.20 1 489 53 53 MET N N 117.95 0.20 1 490 54 54 MET H H 7.45 0.02 1 491 54 54 MET HA H 4.96 0.02 1 492 54 54 MET HB2 H 1.97 0.02 2 493 54 54 MET HB3 H 1.99 0.02 2 494 54 54 MET HG2 H 2.32 0.02 1 495 54 54 MET HG3 H 2.32 0.02 1 496 54 54 MET C C 173.16 0.20 1 497 54 54 MET CA C 63.98 0.20 1 498 54 54 MET CB C 36.61 0.20 1 499 54 54 MET CG C 29.83 0.20 1 500 54 54 MET N N 123.69 0.20 1 501 55 55 ASP H H 7.66 0.02 1 502 55 55 ASP HA H 4.62 0.02 1 503 55 55 ASP HB2 H 2.73 0.02 1 504 55 55 ASP HB3 H 2.73 0.02 1 505 55 55 ASP C C 174.22 0.20 1 506 55 55 ASP CA C 52.48 0.20 1 507 55 55 ASP CB C 39.82 0.20 1 508 55 55 ASP N N 113.41 0.20 1 509 56 56 GLU H H 8.90 0.02 1 510 56 56 GLU HA H 3.87 0.02 1 511 56 56 GLU HB2 H 2.05 0.02 1 512 56 56 GLU HB3 H 2.05 0.02 1 513 56 56 GLU HG2 H 2.36 0.02 1 514 56 56 GLU HG3 H 2.36 0.02 1 515 56 56 GLU C C 175.94 0.20 1 516 56 56 GLU CA C 57.24 0.20 1 517 56 56 GLU CB C 27.03 0.20 1 518 56 56 GLU CG C 34.24 0.20 1 519 56 56 GLU N N 122.60 0.20 1 520 57 57 ALA H H 8.19 0.02 1 521 57 57 ALA HA H 4.14 0.02 1 522 57 57 ALA HB H 1.31 0.02 1 523 57 57 ALA C C 176.05 0.20 1 524 57 57 ALA CA C 55.76 0.20 1 525 57 57 ALA CB C 18.22 0.20 1 526 57 57 ALA N N 119.89 0.20 1 527 58 58 PHE H H 8.34 0.02 1 528 58 58 PHE HB2 H 3.01 0.02 2 529 58 58 PHE HB3 H 3.03 0.02 2 530 58 58 PHE C C 175.92 0.20 1 531 58 58 PHE CA C 56.67 0.20 1 532 58 58 PHE CB C 37.16 0.20 1 533 58 58 PHE N N 113.21 0.20 1 534 59 59 LYS H H 7.55 0.02 1 535 59 59 LYS HA H 4.34 0.02 1 536 59 59 LYS HB2 H 1.92 0.02 1 537 59 59 LYS HB3 H 1.92 0.02 1 538 59 59 LYS HG2 H 1.40 0.02 1 539 59 59 LYS HG3 H 1.40 0.02 1 540 59 59 LYS HD2 H 1.65 0.02 1 541 59 59 LYS HD3 H 1.65 0.02 1 542 59 59 LYS C C 171.04 0.20 1 543 59 59 LYS CA C 58.62 0.20 1 544 59 59 LYS CB C 31.55 0.20 1 545 59 59 LYS CG C 22.62 0.20 1 546 59 59 LYS CD C 26.85 0.20 1 547 59 59 LYS N N 119.02 0.20 1 548 60 60 HIS H H 8.20 0.02 1 549 60 60 HIS HA H 4.32 0.02 1 550 60 60 HIS HB2 H 3.54 0.02 2 551 60 60 HIS HB3 H 3.49 0.02 2 552 60 60 HIS C C 174.00 0.20 1 553 60 60 HIS CA C 56.00 0.20 1 554 60 60 HIS CB C 32.34 0.20 1 555 60 60 HIS N N 115.60 0.20 1 556 61 61 THR H H 7.41 0.02 1 557 61 61 THR HA H 4.25 0.02 1 558 61 61 THR HB H 4.18 0.02 1 559 61 61 THR HG2 H 1.16 0.02 1 560 61 61 THR C C 176.10 0.20 1 561 61 61 THR CA C 60.14 0.20 1 562 61 61 THR CB C 70.20 0.20 1 563 61 61 THR N N 110.00 0.20 1 564 62 62 ALA H H 7.93 0.02 1 565 62 62 ALA HA H 4.54 0.02 1 566 62 62 ALA HB H 1.20 0.02 1 567 62 62 ALA C C 172.90 0.20 1 568 62 62 ALA CA C 59.78 0.20 1 569 62 62 ALA CB C 19.37 0.20 1 570 62 62 ALA N N 115.00 0.20 1 571 63 63 ARG H H 7.15 0.02 1 572 63 63 ARG HA H 4.43 0.02 1 573 63 63 ARG HB2 H 1.76 0.02 1 574 63 63 ARG HB3 H 1.76 0.02 1 575 63 63 ARG HG2 H 1.61 0.02 1 576 63 63 ARG HG3 H 1.61 0.02 1 577 63 63 ARG HD2 H 3.18 0.02 1 578 63 63 ARG HD3 H 3.18 0.02 1 579 63 63 ARG C C 171.20 0.20 1 580 63 63 ARG CA C 55.94 0.20 1 581 63 63 ARG CB C 30.08 0.20 1 582 63 63 ARG CG C 24.93 0.20 1 583 63 63 ARG CD C 41.79 0.20 1 584 63 63 ARG N N 111.90 0.20 1 585 64 64 HIS H H 8.40 0.02 1 586 64 64 HIS HA H 4.83 0.02 1 587 64 64 HIS HB2 H 3.03 0.02 1 588 64 64 HIS HB3 H 3.03 0.02 1 589 64 64 HIS C C 172.97 0.20 1 590 64 64 HIS CA C 53.38 0.20 1 591 64 64 HIS CB C 27.12 0.20 1 592 64 64 HIS N N 119.33 0.20 1 593 65 65 ASN H H 7.37 0.02 1 594 65 65 ASN HA H 4.92 0.02 1 595 65 65 ASN HB2 H 2.69 0.02 1 596 65 65 ASN HB3 H 2.69 0.02 1 597 65 65 ASN C C 172.11 0.20 1 598 65 65 ASN CA C 52.83 0.20 1 599 65 65 ASN CB C 41.85 0.20 1 600 65 65 ASN N N 116.00 0.20 1 601 66 66 VAL H H 8.35 0.02 1 602 66 66 VAL HA H 4.67 0.02 1 603 66 66 VAL HB H 1.91 0.02 1 604 66 66 VAL HG1 H 0.87 0.02 2 605 66 66 VAL HG2 H 0.82 0.02 2 606 66 66 VAL C C 172.46 0.20 1 607 66 66 VAL CA C 58.27 0.20 1 608 66 66 VAL CB C 32.07 0.20 1 609 66 66 VAL CG2 C 20.40 0.20 1 610 66 66 VAL N N 118.86 0.20 1 611 67 67 ASP H H 8.79 0.02 1 612 67 67 ASP HA H 4.82 0.02 1 613 67 67 ASP HB2 H 2.82 0.02 2 614 67 67 ASP HB3 H 2.78 0.02 2 615 67 67 ASP C C 173.64 0.20 1 616 67 67 ASP CA C 58.05 0.20 1 617 67 67 ASP CB C 39.41 0.20 1 618 67 67 ASP N N 123.13 0.20 1 619 68 68 GLU H H 8.18 0.02 1 620 68 68 GLU HA H 4.01 0.02 1 621 68 68 GLU HB2 H 1.95 0.02 1 622 68 68 GLU HB3 H 1.95 0.02 1 623 68 68 GLU HG2 H 2.23 0.02 1 624 68 68 GLU HG3 H 2.23 0.02 1 625 68 68 GLU C C 178.73 0.20 1 626 68 68 GLU CA C 56.06 0.20 1 627 68 68 GLU CB C 29.05 0.20 1 628 68 68 GLU CG C 34.05 0.20 1 629 68 68 GLU N N 122.02 0.20 1 630 69 69 LEU H H 7.84 0.02 1 631 69 69 LEU HA H 3.99 0.02 1 632 69 69 LEU HB2 H 1.74 0.02 1 633 69 69 LEU HB3 H 1.74 0.02 1 634 69 69 LEU HG H 1.73 0.02 1 635 69 69 LEU HD1 H 0.93 0.02 2 636 69 69 LEU HD2 H 0.83 0.02 2 637 69 69 LEU C C 172.80 0.20 1 638 69 69 LEU CA C 56.06 0.20 1 639 69 69 LEU CB C 45.02 0.20 1 640 69 69 LEU CG C 24.91 0.20 1 641 69 69 LEU CD1 C 22.21 0.20 1 642 69 69 LEU N N 109.15 0.20 1 643 70 70 HIS H H 7.84 0.02 1 644 70 70 HIS HA H 4.62 0.02 1 645 70 70 HIS HB2 H 3.12 0.02 2 646 70 70 HIS HB3 H 3.05 0.02 2 647 70 70 HIS C C 171.50 0.20 1 648 70 70 HIS CA C 56.24 0.20 1 649 70 70 HIS CB C 33.77 0.20 1 650 70 70 HIS N N 111.02 0.20 1 651 71 71 ILE H H 7.75 0.02 1 652 71 71 ILE HA H 4.02 0.02 1 653 71 71 ILE HB H 1.65 0.02 1 654 71 71 ILE HG12 H 1.27 0.02 1 655 71 71 ILE HG13 H 1.27 0.02 1 656 71 71 ILE HG2 H 0.69 0.02 1 657 71 71 ILE HD1 H 0.79 0.02 1 658 71 71 ILE C C 178.40 0.20 1 659 71 71 ILE CA C 56.00 0.20 1 660 71 71 ILE CB C 33.52 0.20 1 661 71 71 ILE CG1 C 24.26 0.20 1 662 71 71 ILE CG2 C 18.43 0.20 1 663 71 71 ILE CD1 C 12.11 0.20 1 664 71 71 ILE N N 118.00 0.20 1 665 72 72 ASP H H 8.62 0.02 1 666 72 72 ASP HA H 4.87 0.02 1 667 72 72 ASP HB2 H 2.68 0.02 2 668 72 72 ASP HB3 H 2.73 0.02 2 669 72 72 ASP C C 172.39 0.20 1 670 72 72 ASP CA C 56.73 0.20 1 671 72 72 ASP CB C 45.75 0.20 1 672 72 72 ASP N N 111.22 0.20 1 673 73 73 GLY H H 8.88 0.02 1 674 73 73 GLY HA2 H 3.98 0.02 1 675 73 73 GLY HA3 H 3.98 0.02 1 676 73 73 GLY C C 171.86 0.20 1 677 73 73 GLY CA C 42.78 0.20 1 678 73 73 GLY N N 111.21 0.20 1 679 74 74 ASN H H 9.07 0.02 1 680 74 74 ASN HA H 5.19 0.02 1 681 74 74 ASN HB2 H 2.80 0.02 2 682 74 74 ASN HB3 H 2.76 0.02 2 683 74 74 ASN C C 177.50 0.20 1 684 74 74 ASN CA C 55.20 0.20 1 685 74 74 ASN CB C 42.22 0.20 1 686 74 74 ASN N N 124.27 0.20 1 687 75 75 TYR H H 8.77 0.02 1 688 75 75 TYR HA H 5.23 0.02 1 689 75 75 TYR HB2 H 2.67 0.02 1 690 75 75 TYR HB3 H 2.67 0.02 1 691 75 75 TYR C C 171.60 0.20 1 692 75 75 TYR CA C 53.74 0.20 1 693 75 75 TYR CB C 42.28 0.20 1 694 75 75 TYR N N 126.90 0.20 1 695 76 76 GLN H H 9.09 0.02 1 696 76 76 GLN HA H 4.92 0.02 1 697 76 76 GLN HB2 H 1.98 0.02 1 698 76 76 GLN HB3 H 1.98 0.02 1 699 76 76 GLN HG2 H 2.29 0.02 2 700 76 76 GLN HG3 H 2.31 0.02 2 701 76 76 GLN C C 173.52 0.20 1 702 76 76 GLN CA C 53.09 0.20 1 703 76 76 GLN CB C 28.38 0.20 1 704 76 76 GLN CG C 31.42 0.20 1 705 76 76 GLN N N 125.73 0.20 1 706 77 77 LEU H H 8.81 0.02 1 707 77 77 LEU HA H 4.76 0.02 1 708 77 77 LEU HB2 H 1.62 0.02 2 709 77 77 LEU HB3 H 1.58 0.02 2 710 77 77 LEU HG H 1.55 0.02 1 711 77 77 LEU HD1 H 0.77 0.02 2 712 77 77 LEU HD2 H 0.82 0.02 2 713 77 77 LEU C C 174.22 0.20 1 714 77 77 LEU CA C 52.41 0.20 1 715 77 77 LEU CB C 42.77 0.20 1 716 77 77 LEU CG C 24.03 0.20 1 717 77 77 LEU CD1 C 22.35 0.20 1 718 77 77 LEU N N 129.86 0.20 1 719 78 78 GLY H H 8.26 0.02 1 720 78 78 GLY HA2 H 4.11 0.02 1 721 78 78 GLY HA3 H 4.11 0.02 1 722 78 78 GLY C C 172.61 0.20 1 723 78 78 GLY CA C 42.69 0.20 1 724 78 78 GLY N N 111.52 0.20 1 725 79 79 ARG H H 8.63 0.02 1 726 79 79 ARG HA H 4.05 0.02 1 727 79 79 ARG HB2 H 1.83 0.02 2 728 79 79 ARG HB3 H 1.81 0.02 2 729 79 79 ARG HG2 H 1.68 0.02 2 730 79 79 ARG HG3 H 1.65 0.02 2 731 79 79 ARG HD2 H 3.27 0.02 1 732 79 79 ARG HD3 H 3.27 0.02 1 733 79 79 ARG C C 173.20 0.20 1 734 79 79 ARG CA C 55.71 0.20 1 735 79 79 ARG CB C 33.71 0.20 1 736 79 79 ARG CG C 25.73 0.20 1 737 79 79 ARG CD C 41.29 0.20 1 738 79 79 ARG N N 118.42 0.20 1 739 80 80 ASN H H 8.58 0.02 1 740 80 80 ASN HA H 4.76 0.02 1 741 80 80 ASN HB2 H 2.87 0.02 1 742 80 80 ASN HB3 H 2.87 0.02 1 743 80 80 ASN C C 177.20 0.20 1 744 80 80 ASN CA C 57.77 0.20 1 745 80 80 ASN CB C 41.61 0.20 1 746 80 80 ASN N N 126.00 0.20 1 747 81 81 VAL H H 8.93 0.02 1 748 81 81 VAL HA H 4.50 0.02 1 749 81 81 VAL HB H 1.96 0.02 1 750 81 81 VAL HG1 H 0.84 0.02 2 751 81 81 VAL HG2 H 0.88 0.02 2 752 81 81 VAL C C 171.80 0.20 1 753 81 81 VAL CA C 54.41 0.20 1 754 81 81 VAL CB C 35.82 0.20 1 755 81 81 VAL N N 128.18 0.20 1 756 82 82 LEU H H 8.75 0.02 1 757 82 82 LEU HA H 4.93 0.02 1 758 82 82 LEU HB2 H 1.55 0.02 2 759 82 82 LEU HB3 H 1.58 0.02 2 760 82 82 LEU HG H 1.48 0.02 1 761 82 82 LEU C C 178.18 0.20 1 762 82 82 LEU CA C 57.83 0.20 1 763 82 82 LEU CB C 42.40 0.20 1 764 82 82 LEU CG C 25.17 0.20 1 765 82 82 LEU N N 125.78 0.20 1 766 83 83 LEU H H 9.10 0.02 1 767 83 83 LEU HA H 5.08 0.02 1 768 83 83 LEU HB2 H 1.65 0.02 1 769 83 83 LEU HB3 H 1.65 0.02 1 770 83 83 LEU HG H 1.42 0.02 1 771 83 83 LEU HD1 H 0.80 0.02 1 772 83 83 LEU HD2 H 0.80 0.02 1 773 83 83 LEU C C 173.37 0.20 1 774 83 83 LEU CA C 58.01 0.20 1 775 83 83 LEU CB C 43.50 0.20 1 776 83 83 LEU CG C 24.10 0.20 1 777 83 83 LEU N N 109.60 0.20 1 778 84 84 LYS H H 8.61 0.02 1 779 84 84 LYS HA H 4.92 0.02 1 780 84 84 LYS HB2 H 1.77 0.02 2 781 84 84 LYS HB3 H 1.73 0.02 2 782 84 84 LYS HG2 H 1.27 0.02 1 783 84 84 LYS HG3 H 1.27 0.02 1 784 84 84 LYS HD2 H 1.53 0.02 1 785 84 84 LYS HD3 H 1.53 0.02 1 786 84 84 LYS HE2 H 2.78 0.02 1 787 84 84 LYS HE3 H 2.78 0.02 1 788 84 84 LYS C C 172.60 0.20 1 789 84 84 LYS CA C 53.18 0.20 1 790 84 84 LYS CB C 32.48 0.20 1 791 84 84 LYS CG C 23.92 0.20 1 792 84 84 LYS CD C 26.50 0.20 1 793 84 84 LYS CE C 39.20 0.20 1 794 84 84 LYS N N 121.05 0.20 1 795 85 85 ASN H H 9.01 0.02 1 796 85 85 ASN HA H 5.21 0.02 1 797 85 85 ASN HB2 H 2.69 0.02 1 798 85 85 ASN HB3 H 2.69 0.02 1 799 85 85 ASN C C 172.83 0.20 1 800 85 85 ASN CA C 51.43 0.20 1 801 85 85 ASN CB C 39.20 0.20 1 802 85 85 ASN N N 117.08 0.20 1 803 86 86 GLY H H 9.17 0.02 1 804 86 86 GLY HA2 H 3.98 0.02 2 805 86 86 GLY HA3 H 3.93 0.02 2 806 86 86 GLY C C 179.34 0.20 1 807 86 86 GLY CA C 45.49 0.20 1 808 86 86 GLY N N 112.22 0.20 1 809 87 87 GLU H H 8.17 0.02 1 810 87 87 GLU HA H 4.27 0.02 1 811 87 87 GLU HB2 H 2.17 0.02 1 812 87 87 GLU HB3 H 2.17 0.02 1 813 87 87 GLU HG2 H 2.31 0.02 1 814 87 87 GLU HG3 H 2.31 0.02 1 815 87 87 GLU C C 173.34 0.20 1 816 87 87 GLU CA C 56.36 0.20 1 817 87 87 GLU CB C 30.51 0.20 1 818 87 87 GLU CG C 34.06 0.20 1 819 87 87 GLU N N 120.22 0.20 1 820 88 88 ASP H H 7.83 0.02 1 821 88 88 ASP HA H 4.67 0.02 1 822 88 88 ASP HB2 H 2.67 0.02 1 823 88 88 ASP HB3 H 2.67 0.02 1 824 88 88 ASP C C 175.23 0.20 1 825 88 88 ASP CA C 57.09 0.20 1 826 88 88 ASP CB C 45.69 0.20 1 827 88 88 ASP N N 115.40 0.20 1 828 89 89 ARG H H 8.77 0.02 1 829 89 89 ARG HA H 4.10 0.02 1 830 89 89 ARG HB2 H 1.86 0.02 2 831 89 89 ARG HB3 H 1.88 0.02 2 832 89 89 ARG HG2 H 1.70 0.02 1 833 89 89 ARG HG3 H 1.70 0.02 1 834 89 89 ARG HD2 H 3.33 0.02 1 835 89 89 ARG HD3 H 3.33 0.02 1 836 89 89 ARG C C 176.80 0.20 1 837 89 89 ARG CA C 55.53 0.20 1 838 89 89 ARG CB C 36.65 0.20 1 839 89 89 ARG CG C 25.11 0.20 1 840 89 89 ARG CD C 41.09 0.20 1 841 89 89 ARG N N 120.73 0.20 1 842 90 90 LEU H H 9.04 0.02 1 843 90 90 LEU HA H 4.38 0.02 1 844 90 90 LEU HB2 H 1.56 0.02 1 845 90 90 LEU HB3 H 1.56 0.02 1 846 90 90 LEU HG H 1.57 0.02 1 847 90 90 LEU HD1 H 0.60 0.02 2 848 90 90 LEU HD2 H 0.77 0.02 2 849 90 90 LEU C C 179.90 0.20 1 850 90 90 LEU CA C 52.83 0.20 1 851 90 90 LEU CB C 41.06 0.20 1 852 90 90 LEU CG C 23.26 0.20 1 853 90 90 LEU CD1 C 22.70 0.20 1 854 90 90 LEU N N 121.11 0.20 1 855 91 91 ARG H H 9.29 0.02 1 856 91 91 ARG HA H 4.26 0.02 1 857 91 91 ARG HB2 H 1.87 0.02 1 858 91 91 ARG HB3 H 1.87 0.02 1 859 91 91 ARG HG2 H 1.71 0.02 1 860 91 91 ARG HG3 H 1.71 0.02 1 861 91 91 ARG HD2 H 3.11 0.02 1 862 91 91 ARG HD3 H 3.11 0.02 1 863 91 91 ARG C C 177.00 0.20 1 864 91 91 ARG CA C 53.74 0.20 1 865 91 91 ARG CB C 32.34 0.20 1 866 91 91 ARG CG C 25.56 0.20 1 867 91 91 ARG CD C 40.94 0.20 1 868 91 91 ARG N N 125.10 0.20 1 869 92 92 PHE H H 9.21 0.02 1 870 92 92 PHE HA H 4.66 0.02 1 871 92 92 PHE HB2 H 3.02 0.02 1 872 92 92 PHE HB3 H 3.02 0.02 1 873 92 92 PHE C C 172.90 0.20 1 874 92 92 PHE CA C 61.18 0.20 1 875 92 92 PHE CB C 37.36 0.20 1 876 92 92 PHE N N 124.93 0.20 1 877 93 93 TYR H H 8.03 0.02 1 878 93 93 TYR HA H 4.86 0.02 1 879 93 93 TYR HB2 H 2.89 0.02 1 880 93 93 TYR HB3 H 2.89 0.02 1 881 93 93 TYR C C 172.64 0.20 1 882 93 93 TYR CA C 54.95 0.20 1 883 93 93 TYR CB C 38.67 0.20 1 884 93 93 TYR N N 121.96 0.20 1 885 94 94 VAL H H 7.17 0.02 1 886 94 94 VAL HB H 2.05 0.02 1 887 94 94 VAL HG1 H 0.87 0.02 2 888 94 94 VAL HG2 H 0.85 0.02 2 889 94 94 VAL C C 172.56 0.20 1 890 94 94 VAL CA C 58.05 0.20 1 891 94 94 VAL CB C 35.50 0.20 1 892 94 94 VAL N N 118.16 0.20 1 893 95 95 LYS H H 8.44 0.02 1 894 95 95 LYS HA H 4.61 0.02 1 895 95 95 LYS HB2 H 1.83 0.02 1 896 95 95 LYS HB3 H 1.83 0.02 1 897 95 95 LYS HG2 H 1.45 0.02 1 898 95 95 LYS HG3 H 1.45 0.02 1 899 95 95 LYS HD2 H 1.63 0.02 1 900 95 95 LYS HD3 H 1.63 0.02 1 901 95 95 LYS HE2 H 2.83 0.02 2 902 95 95 LYS HE3 H 2.86 0.02 2 903 95 95 LYS C C 174.92 0.20 1 904 95 95 LYS CA C 54.90 0.20 1 905 95 95 LYS CB C 36.43 0.20 1 906 95 95 LYS CG C 23.30 0.20 1 907 95 95 LYS CD C 26.38 0.20 1 908 95 95 LYS CE C 39.03 0.20 1 909 95 95 LYS N N 127.93 0.20 1 910 96 96 PHE H H 8.61 0.02 1 911 96 96 PHE HA H 4.65 0.02 1 912 96 96 PHE HB2 H 2.93 0.02 1 913 96 96 PHE HB3 H 2.93 0.02 1 914 96 96 PHE C C 174.84 0.20 1 915 96 96 PHE CA C 53.07 0.20 1 916 96 96 PHE CB C 39.41 0.20 1 917 96 96 PHE N N 123.94 0.20 1 918 97 97 GLY H H 7.84 0.02 1 919 97 97 GLY HA2 H 4.09 0.02 2 920 97 97 GLY HA3 H 4.06 0.02 2 921 97 97 GLY C C 170.92 0.20 1 922 97 97 GLY CA C 42.52 0.20 1 923 97 97 GLY N N 107.77 0.20 1 924 99 99 GLY H H 8.50 0.02 1 925 99 99 GLY HA2 H 3.97 0.02 2 926 99 99 GLY HA3 H 3.94 0.02 2 927 99 99 GLY C C 172.03 0.20 1 928 99 99 GLY CA C 43.31 0.20 1 929 99 99 GLY N N 110.89 0.20 1 930 100 100 ALA H H 8.75 0.02 1 931 100 100 ALA HA H 4.53 0.02 1 932 100 100 ALA HB H 1.37 0.02 1 933 100 100 ALA C C 174.69 0.20 1 934 100 100 ALA CA C 49.73 0.20 1 935 100 100 ALA CB C 18.01 0.20 1 936 100 100 ALA N N 128.70 0.20 1 937 101 101 VAL H H 7.94 0.02 1 938 101 101 VAL HA H 4.46 0.02 1 939 101 101 VAL HB H 1.87 0.02 1 940 101 101 VAL HG1 H 0.85 0.02 1 941 101 101 VAL HG2 H 0.85 0.02 1 942 101 101 VAL CA C 58.98 0.20 1 943 101 101 VAL CB C 31.40 0.20 1 944 101 101 VAL N N 126.30 0.20 1 945 102 102 ILE H H 8.62 0.02 1 946 102 102 ILE HA H 5.00 0.02 1 947 102 102 ILE HB H 1.66 0.02 1 948 102 102 ILE HG12 H 0.69 0.02 2 949 102 102 ILE HG13 H 0.69 0.02 2 950 102 102 ILE HG2 H 0.69 0.02 1 951 102 102 ILE C C 172.80 0.20 1 952 102 102 ILE CA C 57.86 0.20 1 953 102 102 ILE CB C 38.16 0.20 1 954 102 102 ILE CG2 C 16.95 0.20 1 955 102 102 ILE N N 127.04 0.20 1 956 103 103 LYS H H 7.70 0.02 1 957 103 103 LYS HA H 4.55 0.02 1 958 103 103 LYS HB2 H 1.73 0.02 2 959 103 103 LYS HB3 H 1.69 0.02 2 960 103 103 LYS HG2 H 1.25 0.02 1 961 103 103 LYS HG3 H 1.25 0.02 1 962 103 103 LYS HD2 H 1.53 0.02 1 963 103 103 LYS HD3 H 1.53 0.02 1 964 103 103 LYS HE2 H 2.68 0.02 1 965 103 103 LYS HE3 H 2.68 0.02 1 966 103 103 LYS C C 173.64 0.20 1 967 103 103 LYS CA C 53.06 0.20 1 968 103 103 LYS CB C 30.30 0.20 1 969 103 103 LYS CG C 22.75 0.20 1 970 103 103 LYS CD C 26.90 0.20 1 971 103 103 LYS CE C 38.94 0.20 1 972 103 103 LYS N N 116.37 0.20 1 973 104 104 GLU H H 8.48 0.02 1 974 104 104 GLU HA H 4.40 0.02 1 975 104 104 GLU HB2 H 2.04 0.02 1 976 104 104 GLU HB3 H 2.04 0.02 1 977 104 104 GLU HG2 H 2.25 0.02 1 978 104 104 GLU HG3 H 2.25 0.02 1 979 104 104 GLU C C 176.80 0.20 1 980 104 104 GLU CA C 54.49 0.20 1 981 104 104 GLU CB C 28.35 0.20 1 982 104 104 GLU CG C 33.59 0.20 1 983 104 104 GLU N N 116.98 0.20 1 984 105 105 PHE H H 7.90 0.02 1 985 105 105 PHE HA H 4.57 0.02 1 986 105 105 PHE HB2 H 3.16 0.02 2 987 105 105 PHE HB3 H 3.11 0.02 2 988 105 105 PHE C C 179.30 0.20 1 989 105 105 PHE CA C 54.34 0.20 1 990 105 105 PHE CB C 45.39 0.20 1 991 105 105 PHE N N 121.48 0.20 1 992 106 106 LYS H H 8.97 0.02 1 993 106 106 LYS HA H 4.11 0.02 1 994 106 106 LYS HB2 H 1.82 0.02 1 995 106 106 LYS HB3 H 1.82 0.02 1 996 106 106 LYS HG2 H 1.41 0.02 1 997 106 106 LYS HG3 H 1.41 0.02 1 998 106 106 LYS HD2 H 1.60 0.02 1 999 106 106 LYS HD3 H 1.60 0.02 1 1000 106 106 LYS HE2 H 2.97 0.02 1 1001 106 106 LYS HE3 H 2.97 0.02 1 1002 106 106 LYS C C 177.20 0.20 1 1003 106 106 LYS CA C 54.58 0.20 1 1004 106 106 LYS CB C 35.63 0.20 1 1005 106 106 LYS CG C 22.71 0.20 1 1006 106 106 LYS CD C 26.47 0.20 1 1007 106 106 LYS CE C 39.20 0.20 1 1008 106 106 LYS N N 124.40 0.20 1 1009 107 107 ILE H H 8.88 0.02 1 1010 107 107 ILE HA H 3.94 0.02 1 1011 107 107 ILE HB H 1.94 0.02 1 1012 107 107 ILE HG12 H 1.38 0.02 1 1013 107 107 ILE HG13 H 1.38 0.02 1 1014 107 107 ILE HG2 H 0.79 0.02 1 1015 107 107 ILE HD1 H 0.76 0.02 1 1016 107 107 ILE C C 174.40 0.20 1 1017 107 107 ILE CA C 61.36 0.20 1 1018 107 107 ILE CB C 37.22 0.20 1 1019 107 107 ILE CG1 C 24.21 0.20 1 1020 107 107 ILE CG2 C 17.21 0.20 1 1021 107 107 ILE CD1 C 12.55 0.20 1 1022 107 107 ILE N N 126.60 0.20 1 1023 108 108 THR H H 8.98 0.02 1 1024 108 108 THR HA H 4.45 0.02 1 1025 108 108 THR HB H 4.11 0.02 1 1026 108 108 THR HG2 H 1.07 0.02 2 1027 108 108 THR C C 173.06 0.20 1 1028 108 108 THR CA C 61.91 0.20 1 1029 108 108 THR CB C 69.11 0.20 1 1030 108 108 THR CG2 C 19.88 0.20 1 1031 108 108 THR N N 122.50 0.20 1 1032 109 109 ASP H H 8.30 0.02 1 1033 109 109 ASP HB2 H 2.66 0.02 1 1034 109 109 ASP HB3 H 2.66 0.02 1 1035 109 109 ASP CA C 53.06 0.20 1 1036 109 109 ASP CB C 39.18 0.20 1 1037 109 109 ASP N N 119.35 0.20 1 stop_ save_