data_5684 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Assigned Chemical Shifts for MTH1821 ; _BMRB_accession_number 5684 _BMRB_flat_file_name bmr5684.str _Entry_type original _Submission_date 2003-02-03 _Accession_date 2003-02-03 _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 Lee Dong-hee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 303 "13C chemical shifts" 274 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-25 original author . stop_ _Original_release_date 2003-03-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H and 15N Assigned Chemical Shifts for MTH1821' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Dong-hee . . stop_ _Journal_abbreviation . _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 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_MTH1821 _Saveframe_category molecular_system _Mol_system_name 'MTH1821 monomer' _Abbreviation_common MTH1821 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MTH1821 monomer' $MTH1821 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MTH1821 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Methanobacterium Thermoautotrophicum H1821' _Abbreviation_common MTH1821 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MVFYLKVKVEDFGFREDMGL NYVRYRVSGLDEELTEKLIE RLDEDTERDDGDLIITVFYE REYFPFGSEESKVKMADFIA REEIEMMVFLSSVLED ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 PHE 4 TYR 5 LEU 6 LYS 7 VAL 8 LYS 9 VAL 10 GLU 11 ASP 12 PHE 13 GLY 14 PHE 15 ARG 16 GLU 17 ASP 18 MET 19 GLY 20 LEU 21 ASN 22 TYR 23 VAL 24 ARG 25 TYR 26 ARG 27 VAL 28 SER 29 GLY 30 LEU 31 ASP 32 GLU 33 GLU 34 LEU 35 THR 36 GLU 37 LYS 38 LEU 39 ILE 40 GLU 41 ARG 42 LEU 43 ASP 44 GLU 45 ASP 46 THR 47 GLU 48 ARG 49 ASP 50 ASP 51 GLY 52 ASP 53 LEU 54 ILE 55 ILE 56 THR 57 VAL 58 PHE 59 TYR 60 GLU 61 ARG 62 GLU 63 TYR 64 PHE 65 PRO 66 PHE 67 GLY 68 SER 69 GLU 70 GLU 71 SER 72 LYS 73 VAL 74 LYS 75 MET 76 ALA 77 ASP 78 PHE 79 ILE 80 ALA 81 ARG 82 GLU 83 GLU 84 ILE 85 GLU 86 MET 87 MET 88 VAL 89 PHE 90 LEU 91 SER 92 SER 93 VAL 94 LEU 95 GLU 96 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16897 MTH1821 100.00 96 100.00 100.00 5.18e-58 PDB 2KX2 "The Solution Structure Of Mth1821" 100.00 96 100.00 100.00 5.18e-58 GB AAB86287 "unknown [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 96 100.00 100.00 5.18e-58 REF NP_276927 "hypothetical protein MTH1821 [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 96 100.00 100.00 5.18e-58 REF WP_010877423 "hypothetical protein [Methanothermobacter thermautotrophicus]" 100.00 96 100.00 100.00 5.18e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH1821 'Methanobacteria thermoautotrophicum' 183925 Archaea . Methanobacteria thermoautotrophicum 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 $MTH1821 '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 $MTH1821 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_13C,15N-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 13C,15N-NOESY _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 13C,15N-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 0.2 na temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 'methyl protons' ppm 0.00 internal direct spherical internal parallel 1.0 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' 13C,15N-NOESY HNCACB CBCACONH HNCO HCCH-TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'MTH1821 monomer' _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 MET CA C 50.44 1.875 1 2 . 1 MET CB C 30.11 1.875 1 3 . 2 VAL H H 7.89 0.009 1 4 . 2 VAL HA H 3.94 0.009 1 5 . 2 VAL HB H 1.82 0.009 1 6 . 2 VAL HG1 H 0.72 0.009 2 7 . 2 VAL C C 175.6 1.875 1 8 . 2 VAL CA C 60.42 1.875 1 9 . 2 VAL CB C 30.77 1.875 1 10 . 2 VAL N N 120.79 2 1 11 . 3 PHE H H 7.87 0.009 1 12 . 3 PHE HA H 4.2 0.009 1 13 . 3 PHE HB2 H 2.9 0.009 2 14 . 3 PHE C C 175.2 1.875 1 15 . 3 PHE CA C 55.04 1.875 1 16 . 3 PHE CB C 38.39 1.875 1 17 . 3 PHE N N 121.6 2 1 18 . 4 TYR H H 8.36 0.009 1 19 . 4 TYR HA H 4.67 0.009 1 20 . 4 TYR HB2 H 2.96 0.009 2 21 . 4 TYR C C 174.7 1.875 1 22 . 4 TYR CA C 55.24 1.875 1 23 . 4 TYR CB C 36.53 1.875 1 24 . 4 TYR N N 120.66 2 1 25 . 5 LEU H H 7.51 0.009 1 26 . 5 LEU HA H 4.56 0.009 1 27 . 5 LEU HB2 H 1.46 0.009 2 28 . 5 LEU HG H 0.75 0.009 1 29 . 5 LEU C C 174.1 1.875 1 30 . 5 LEU CA C 52.87 1.875 1 31 . 5 LEU CB C 41.63 1.875 1 32 . 5 LEU N N 121.72 2 1 33 . 6 LYS H H 8.35 0.009 1 34 . 6 LYS HA H 4.62 0.009 1 35 . 6 LYS HB2 H 1.68 0.009 2 36 . 6 LYS HG2 H 1.34 0.009 2 37 . 6 LYS C C 175.2 1.875 1 38 . 6 LYS CA C 53.09 1.875 1 39 . 6 LYS CB C 32.79 1.875 1 40 . 6 LYS N N 122.6 2 1 41 . 7 VAL H H 8.29 0.009 1 42 . 7 VAL HA H 4.92 0.009 1 43 . 7 VAL HB H 1.98 0.009 1 44 . 7 VAL HG1 H 0.89 0.009 2 45 . 7 VAL C C 174.6 1.875 1 46 . 7 VAL CA C 58.89 1.875 1 47 . 7 VAL CB C 32.52 1.875 1 48 . 7 VAL N N 123.4 2 1 49 . 8 LYS H H 8.82 0.009 1 50 . 8 LYS HA H 5.09 0.009 1 51 . 8 LYS HB2 H 1.79 0.009 2 52 . 8 LYS HG2 H 1.44 0.009 2 53 . 8 LYS C C 174 1.875 1 54 . 8 LYS CA C 50.98 1.875 1 55 . 8 LYS CB C 34.59 1.875 1 56 . 8 LYS N N 125.75 2 1 57 . 9 VAL H H 10.33 0.009 1 58 . 9 VAL HA H 3.9 0.009 1 59 . 9 VAL HB H 1.99 0.009 1 60 . 9 VAL HG1 H 0.8 0.009 2 61 . 9 VAL C C 176.9 1.875 1 62 . 9 VAL CA C 62.67 1.875 1 63 . 9 VAL CB C 29.67 1.875 1 64 . 9 VAL N N 126.96 2 1 65 . 10 GLU H H 9.37 0.009 1 66 . 10 GLU HA H 4.49 0.009 1 67 . 10 GLU HB2 H 1.81 0.009 2 68 . 10 GLU C C 175.2 1.875 1 69 . 10 GLU CA C 55.32 1.875 1 70 . 10 GLU CB C 29.72 1.875 1 71 . 10 GLU N N 131.33 2 1 72 . 11 ASP H H 7.84 0.009 1 73 . 11 ASP HA H 4.5 0.009 1 74 . 11 ASP HB2 H 2.78 0.009 2 75 . 11 ASP C C 175.6 1.875 1 76 . 11 ASP CA C 51.32 1.875 1 77 . 11 ASP CB C 41 1.875 1 78 . 11 ASP N N 113.93 2 1 79 . 12 PHE H H 7.53 0.009 1 80 . 12 PHE HA H 4.73 0.009 1 81 . 12 PHE HB2 H 3.29 0.009 2 82 . 12 PHE C C 172.8 1.875 1 83 . 12 PHE CA C 53.92 1.875 1 84 . 12 PHE CB C 37.78 1.875 1 85 . 12 PHE N N 113.3 2 1 86 . 13 GLY HA2 H 4.2 0.009 1 87 . 13 GLY C C 173.5 1.875 1 88 . 13 GLY CA C 43.67 1.875 1 89 . 13 GLY N N 104.68 2 1 90 . 14 PHE H H 8.22 0.009 1 91 . 14 PHE HB2 H 3.06 0.009 2 92 . 14 PHE C C 178.9 1.875 1 93 . 14 PHE CA C 55.25 1.875 1 94 . 14 PHE CB C 40.45 1.875 1 95 . 14 PHE N N 116.4 2 1 96 . 15 ARG H H 8.3 0.009 1 97 . 15 ARG HA H 4.62 0.009 1 98 . 15 ARG HB2 H 1.68 0.009 2 99 . 15 ARG C C 174.3 1.875 1 100 . 15 ARG CA C 51.13 1.875 1 101 . 15 ARG CB C 28.06 1.875 1 102 . 15 ARG N N 127.69 2 1 103 . 16 GLU HA H 4.2 0.009 1 104 . 16 GLU HB2 H 1.93 0.009 1 105 . 16 GLU CA C 57.31 1.875 1 106 . 16 GLU CB C 27.47 1.875 1 107 . 17 ASP H H 8.92 0.009 1 108 . 17 ASP HA H 4.27 0.009 1 109 . 17 ASP HB2 H 2.63 0.009 2 110 . 17 ASP C C 177.5 1.875 1 111 . 17 ASP CA C 53.86 1.875 1 112 . 17 ASP CB C 36.63 1.875 1 113 . 17 ASP N N 116.2 2 1 114 . 18 MET H H 7.09 0.009 1 115 . 18 MET HA H 4.39 0.009 1 116 . 18 MET HB2 H 1.43 0.009 2 117 . 18 MET HB3 H 1.77 0.009 2 118 . 18 MET HG2 H 2.16 0.009 1 119 . 18 MET C C 176.9 1.875 1 120 . 18 MET CA C 53.05 1.875 1 121 . 18 MET CB C 32.95 1.875 1 122 . 18 MET N N 115.91 2 1 123 . 19 GLY H H 8.03 0.009 1 124 . 19 GLY HA2 H 3.71 0.009 2 125 . 19 GLY C C 176.5 1.875 1 126 . 19 GLY CA C 44.33 1.875 1 127 . 19 GLY N N 108.25 2 1 128 . 20 LEU H H 6.5 0.009 1 129 . 20 LEU HA H 4.91 0.009 1 130 . 20 LEU HB2 H 1.92 0.009 2 131 . 20 LEU HG H 1.27 0.009 1 132 . 20 LEU C C 173.7 1.875 1 133 . 20 LEU CA C 51.27 1.875 1 134 . 20 LEU CB C 41.62 1.875 1 135 . 20 LEU N N 115.72 2 1 136 . 21 ASN H H 8.53 0.009 1 137 . 21 ASN HA H 5.5 0.009 1 138 . 21 ASN HB2 H 1.99 0.009 2 139 . 21 ASN C C 176.1 1.875 1 140 . 21 ASN CA C 52 1.875 1 141 . 21 ASN CB C 39.86 1.875 1 142 . 21 ASN N N 118.17 2 1 143 . 22 TYR H H 8.7 0.009 1 144 . 22 TYR HA H 6.08 0.009 1 145 . 22 TYR HB2 H 2.42 0.009 2 146 . 22 TYR HB3 H 2.64 0.009 2 147 . 22 TYR C C 174.1 1.875 1 148 . 22 TYR CA C 54.29 1.875 1 149 . 22 TYR CB C 41.08 1.875 1 150 . 22 TYR N N 116.01 2 1 151 . 23 VAL H H 9.15 0.009 1 152 . 23 VAL HA H 4.38 0.009 1 153 . 23 VAL HB H 2.12 0.009 1 154 . 23 VAL HG1 H 0.57 0.009 2 155 . 23 VAL C C 173.4 1.875 1 156 . 23 VAL CA C 60.35 1.875 1 157 . 23 VAL CB C 33.97 1.875 1 158 . 23 VAL N N 119.01 2 1 159 . 24 ARG H H 8.96 0.009 1 160 . 24 ARG HA H 5.53 0.009 1 161 . 24 ARG HB2 H 1.67 0.009 2 162 . 24 ARG HD3 H 3.12 0.009 2 163 . 24 ARG C C 174.1 1.875 1 164 . 24 ARG CA C 52.96 1.875 1 165 . 24 ARG CB C 30.96 1.875 1 166 . 24 ARG N N 125.03 2 1 167 . 25 TYR H H 9.76 0.009 1 168 . 25 TYR HA H 5.05 0.009 1 169 . 25 TYR HB2 H 2.73 0.009 2 170 . 25 TYR C C 175 1.875 1 171 . 25 TYR CA C 54.87 1.875 1 172 . 25 TYR CB C 39.04 1.875 1 173 . 25 TYR N N 123.61 2 1 174 . 26 ARG H H 9.79 0.009 1 175 . 26 ARG HA H 5 0.009 1 176 . 26 ARG HB2 H 2.73 0.009 2 177 . 26 ARG C C 174.3 1.875 1 178 . 26 ARG CA C 53.63 1.875 1 179 . 26 ARG CB C 31.09 1.875 1 180 . 26 ARG N N 123.79 2 1 181 . 27 VAL H H 9.91 0.009 1 182 . 27 VAL HA H 5.05 0.009 1 183 . 27 VAL HB H 2.24 0.009 1 184 . 27 VAL HG1 H 0.89 0.009 2 185 . 27 VAL C C 175.4 1.875 1 186 . 27 VAL CA C 59.24 1.875 1 187 . 27 VAL CB C 30.92 1.875 1 188 . 27 VAL N N 131.08 2 1 189 . 28 SER H H 9.28 0.009 1 190 . 28 SER HA H 5.26 0.009 1 191 . 28 SER HB2 H 3.78 0.009 2 192 . 28 SER C C 175.6 1.875 1 193 . 28 SER CA C 54.95 1.875 1 194 . 28 SER CB C 64.21 1.875 1 195 . 28 SER N N 123 2 1 196 . 29 GLY H H 8.62 0.009 1 197 . 29 GLY HA2 H 3.75 0.009 2 198 . 29 GLY C C 173.7 1.875 1 199 . 29 GLY CA C 43.08 1.875 1 200 . 29 GLY N N 107.93 2 1 201 . 30 LEU H H 8.14 0.009 1 202 . 30 LEU HA H 4.41 0.009 1 203 . 30 LEU HB2 H 1.91 0.009 2 204 . 30 LEU HG H 1.45 0.009 1 205 . 30 LEU HD1 H 0.67 0.009 2 206 . 30 LEU HD2 H 0.76 0.009 2 207 . 30 LEU C C 175 1.875 1 208 . 30 LEU CA C 52.29 1.875 1 209 . 30 LEU CB C 41.31 1.875 1 210 . 30 LEU N N 119.18 2 1 211 . 31 ASP H H 7.37 0.009 1 212 . 31 ASP HA H 4.73 0.009 1 213 . 31 ASP HB2 H 3.1 0.009 2 214 . 31 ASP C C 177.1 1.875 1 215 . 31 ASP CA C 50.59 1.875 1 216 . 31 ASP CB C 39.55 1.875 1 217 . 31 ASP N N 120.4 2 1 218 . 32 GLU CA C 58.57 1.875 1 219 . 32 GLU CB C 27.38 1.875 1 220 . 33 GLU H H 8.27 0.009 1 221 . 33 GLU HA H 4.06 0.009 1 222 . 33 GLU HB2 H 2.14 0.009 2 223 . 33 GLU C C 178.3 1.875 1 224 . 33 GLU CA C 57.8 1.875 1 225 . 33 GLU CB C 27.44 1.875 1 226 . 33 GLU N N 119.9 2 1 227 . 34 LEU H H 8.78 0.009 1 228 . 34 LEU HA H 4.06 0.009 1 229 . 34 LEU HB2 H 1.82 0.009 2 230 . 34 LEU C C 180 1.875 1 231 . 34 LEU CA C 55.59 1.875 1 232 . 34 LEU CB C 40.03 1.875 1 233 . 34 LEU N N 120.4 2 1 234 . 35 THR H H 8.22 0.009 1 235 . 35 THR HA H 4.29 0.009 1 236 . 35 THR HB H 3.67 0.009 1 237 . 35 THR HG2 H 1.16 0.009 1 238 . 35 THR C C 183.8 1.875 1 239 . 35 THR CA C 66.16 1.875 1 240 . 35 THR N N 116.5 2 1 241 . 36 GLU H H 7.9 0.009 1 242 . 36 GLU HA H 3.93 0.009 1 243 . 36 GLU HB2 H 2.14 0.009 2 244 . 36 GLU C C 175.7 1.875 1 245 . 36 GLU CA C 57.45 1.875 1 246 . 36 GLU CB C 27.16 1.875 1 247 . 36 GLU N N 119.06 2 1 248 . 37 LYS H H 7.66 0.009 1 249 . 37 LYS HA H 4.06 0.009 1 250 . 37 LYS HB2 H 1.68 0.009 2 251 . 37 LYS C C 179.1 1.875 1 252 . 37 LYS CA C 57.61 1.875 1 253 . 37 LYS CB C 30.98 1.875 1 254 . 37 LYS N N 119.44 2 1 255 . 38 LEU H H 8.05 0.009 1 256 . 38 LEU HA H 3.85 0.009 1 257 . 38 LEU HB2 H 1.47 0.009 2 258 . 38 LEU C C 178.3 1.875 1 259 . 38 LEU CA C 56.16 1.875 1 260 . 38 LEU CB C 39.56 1.875 1 261 . 38 LEU N N 118.05 2 1 262 . 39 ILE H H 8.16 0.009 1 263 . 39 ILE HA H 4.39 0.009 1 264 . 39 ILE HB H 1.91 0.009 1 265 . 39 ILE HG12 H 0.92 0.009 2 266 . 39 ILE C C 178.4 1.875 1 267 . 39 ILE CA C 63.88 1.875 1 268 . 39 ILE CB C 36.34 1.875 1 269 . 39 ILE N N 116.96 2 1 270 . 40 GLU H H 7.76 0.009 1 271 . 40 GLU HA H 4.09 0.009 1 272 . 40 GLU HB2 H 2.24 0.009 2 273 . 40 GLU HG2 H 1.68 0.009 2 274 . 40 GLU C C 178.6 1.875 1 275 . 40 GLU CA C 56.71 1.875 1 276 . 40 GLU CB C 27.91 1.875 1 277 . 40 GLU N N 116.76 2 1 278 . 41 ARG H H 7.81 0.009 1 279 . 41 ARG HA H 4.25 0.009 1 280 . 41 ARG HG2 H 1.6 0.009 2 281 . 41 ARG HD2 H 2.53 0.009 2 282 . 41 ARG C C 178.6 1.875 1 283 . 41 ARG CA C 55.53 1.875 1 284 . 41 ARG CB C 30.09 1.875 1 285 . 41 ARG N N 116.08 2 1 286 . 42 LEU H H 8.03 0.009 1 287 . 42 LEU HA H 4.53 0.009 1 288 . 42 LEU HB2 H 1.88 0.009 2 289 . 42 LEU HG H 1.48 0.009 1 290 . 42 LEU C C 177.3 1.875 1 291 . 42 LEU CA C 52.95 1.875 1 292 . 42 LEU CB C 41.14 1.875 1 293 . 42 LEU N N 120.16 2 1 294 . 43 ASP H H 8.97 0.009 1 295 . 43 ASP HA H 4.75 0.009 1 296 . 43 ASP HB2 H 2.62 0.009 2 297 . 43 ASP C C 176.9 1.875 1 298 . 43 ASP CA C 52.54 1.875 1 299 . 43 ASP CB C 38.97 1.875 1 300 . 43 ASP N N 123.03 2 1 301 . 44 GLU H H 7.99 0.009 1 302 . 44 GLU HA H 4.5 0.009 1 303 . 44 GLU HB2 H 1.53 0.009 2 304 . 44 GLU C C 176.7 1.875 1 305 . 44 GLU CA C 54.19 1.875 1 306 . 44 GLU CB C 29.49 1.875 1 307 . 44 GLU N N 118.45 2 1 308 . 45 ASP H H 8.76 0.009 1 309 . 45 ASP HA H 4.6 0.009 1 310 . 45 ASP HB2 H 2.77 0.009 2 311 . 45 ASP C C 175.4 1.875 1 312 . 45 ASP CA C 53.8 1.875 1 313 . 45 ASP CB C 39.56 1.875 1 314 . 45 ASP N N 121.78 2 1 315 . 46 THR H H 8.08 0.009 1 316 . 46 THR HA H 5.4 0.009 1 317 . 46 THR HB H 3.98 0.009 1 318 . 46 THR HG2 H 1.18 0.009 1 319 . 46 THR C C 175.7 1.875 1 320 . 46 THR CA C 57.62 1.875 1 321 . 46 THR CB C 70.9 1.875 1 322 . 46 THR N N 113.48 2 1 323 . 47 GLU H H 8.73 0.009 1 324 . 47 GLU HA H 4.65 0.009 1 325 . 47 GLU HB2 H 2.08 0.009 2 326 . 47 GLU C C 174.3 1.875 1 327 . 47 GLU CA C 52.93 1.875 1 328 . 47 GLU CB C 31.9 1.875 1 329 . 47 GLU N N 120.02 2 1 330 . 48 ARG H H 8.87 0.009 1 331 . 48 ARG HA H 4.76 0.009 1 332 . 48 ARG HB2 H 1.68 0.009 2 333 . 48 ARG HD2 H 3.16 0.009 2 334 . 48 ARG C C 174.7 1.875 1 335 . 48 ARG CA C 53.73 1.875 1 336 . 48 ARG CB C 29.47 1.875 1 337 . 48 ARG N N 122.94 2 1 338 . 49 ASP H H 8.25 0.009 1 339 . 49 ASP HA H 4.79 0.009 1 340 . 49 ASP HB2 H 2.4 0.009 2 341 . 49 ASP C C 176.4 1.875 1 342 . 49 ASP CA C 52.12 1.875 1 343 . 49 ASP CB C 41.41 1.875 1 344 . 49 ASP N N 122.15 2 1 345 . 50 ASP H H 9.04 0.009 1 346 . 50 ASP HA H 4.73 0.009 1 347 . 50 ASP HB2 H 3.3 0.009 2 348 . 50 ASP C C 174.9 1.875 1 349 . 50 ASP CA C 53.67 1.875 1 350 . 50 ASP CB C 39.53 1.875 1 351 . 50 ASP N N 126.7 2 1 352 . 51 GLY H H 8.54 0.009 1 353 . 51 GLY HA2 H 4.05 0.009 2 354 . 51 GLY C C 175.7 1.875 1 355 . 51 GLY CA C 44.29 1.875 1 356 . 51 GLY N N 108.4 2 1 357 . 52 ASP H H 8.09 0.009 1 358 . 52 ASP HA H 5.15 0.009 1 359 . 52 ASP HB2 H 2.75 0.009 2 360 . 52 ASP C C 174.3 1.875 1 361 . 52 ASP CA C 51.31 1.875 1 362 . 52 ASP CB C 40.31 1.875 1 363 . 52 ASP N N 122.44 2 1 364 . 53 LEU H H 8.56 0.009 1 365 . 53 LEU HA H 5.02 0.009 1 366 . 53 LEU HB2 H 1.54 0.009 2 367 . 53 LEU C C 175.4 1.875 1 368 . 53 LEU CA C 51.44 1.875 1 369 . 53 LEU CB C 44.06 1.875 1 370 . 53 LEU N N 121.88 2 1 371 . 54 ILE H H 9.42 0.009 1 372 . 54 ILE HA H 5.36 0.009 1 373 . 54 ILE HB H 1.92 0.009 1 374 . 54 ILE HG12 H 0.73 0.009 2 375 . 54 ILE C C 174.4 1.875 1 376 . 54 ILE CA C 56.34 1.875 1 377 . 54 ILE CB C 35.75 1.875 1 378 . 54 ILE N N 125.76 2 1 379 . 55 ILE H H 9.4 0.009 1 380 . 55 ILE HA H 4.97 0.009 1 381 . 55 ILE HB H 1.7 0.009 1 382 . 55 ILE HG12 H 0.85 0.009 2 383 . 55 ILE C C 176.9 1.875 1 384 . 55 ILE CA C 57.9 1.875 1 385 . 55 ILE CB C 40.03 1.875 1 386 . 55 ILE N N 128.62 2 1 387 . 56 THR H H 8.66 0.009 1 388 . 56 THR HA H 5 0.009 1 389 . 56 THR HB H 3.88 0.009 1 390 . 56 THR HG2 H 0.48 0.009 1 391 . 56 THR C C 175.8 1.875 1 392 . 56 THR CA C 60.76 1.875 1 393 . 56 THR CB C 67.43 1.875 1 394 . 56 THR N N 125.07 2 1 395 . 57 VAL H H 8.92 0.009 1 396 . 57 VAL HA H 4.11 0.009 1 397 . 57 VAL HB H 2.09 0.009 1 398 . 57 VAL HG1 H 0.99 0.009 2 399 . 57 VAL HG2 H 0.59 0.009 2 400 . 57 VAL C C 172.4 1.875 1 401 . 57 VAL CA C 59.14 1.875 1 402 . 57 VAL CB C 32.69 1.875 1 403 . 57 VAL N N 127.24 2 1 404 . 58 PHE H H 8.58 0.009 1 405 . 58 PHE HA H 5.5 0.009 1 406 . 58 PHE HB2 H 2.79 0.009 2 407 . 58 PHE C C 174.1 1.875 1 408 . 58 PHE CA C 55.36 1.875 1 409 . 58 PHE CB C 39.53 1.875 1 410 . 58 PHE N N 123.54 2 1 411 . 59 TYR H H 8.91 0.009 1 412 . 59 TYR HA H 4.93 0.009 1 413 . 59 TYR HB2 H 2.34 0.009 2 414 . 59 TYR C C 175.8 1.875 1 415 . 59 TYR CA C 55.1 1.875 1 416 . 59 TYR CB C 41.61 1.875 1 417 . 59 TYR N N 118.18 2 1 418 . 60 GLU H H 9.1 0.009 1 419 . 60 GLU HA H 4.64 0.009 1 420 . 60 GLU HB2 H 2.03 0.009 2 421 . 60 GLU C C 175.9 1.875 1 422 . 60 GLU CA C 54.96 1.875 1 423 . 60 GLU CB C 28.18 1.875 1 424 . 60 GLU N N 122.02 2 1 425 . 61 ARG H H 9.01 0.009 1 426 . 61 ARG HA H 4.72 0.009 1 427 . 61 ARG C C 178.4 1.875 1 428 . 61 ARG CA C 57.77 1.875 1 429 . 61 ARG CB C 28.28 1.875 1 430 . 61 ARG N N 122.8 2 1 431 . 62 GLU H H 9.06 0.009 1 432 . 62 GLU HA H 3.99 0.009 1 433 . 62 GLU HB2 H 1.86 0.009 2 434 . 62 GLU C C 178.8 1.875 1 435 . 62 GLU CA C 56.58 1.875 1 436 . 62 GLU CB C 26.92 1.875 1 437 . 62 GLU N N 115.392 2 1 438 . 63 TYR H H 7.69 0.009 1 439 . 63 TYR HA H 4.06 0.009 1 440 . 63 TYR HB2 H 3.43 0.009 2 441 . 63 TYR HB3 H 2.97 0.009 2 442 . 63 TYR C C 176.3 1.875 1 443 . 63 TYR CA C 55.42 1.875 1 444 . 63 TYR CB C 37.84 1.875 1 445 . 63 TYR N N 116.75 2 1 446 . 64 PHE H H 7.43 0.009 1 447 . 64 PHE HA H 4.24 0.009 1 448 . 64 PHE HB2 H 2.82 0.009 2 449 . 64 PHE C C 175 1.875 1 450 . 64 PHE CA C 51.56 1.875 1 451 . 64 PHE CB C 37.76 1.875 1 452 . 64 PHE N N 120.76 2 1 453 . 65 PRO CA C 61.15 1.875 1 454 . 65 PRO CB C 29.55 1.875 1 455 . 66 PHE H H 7.96 0.009 1 456 . 66 PHE HA H 4.36 0.009 1 457 . 66 PHE C C 175.2 1.875 1 458 . 66 PHE CA C 55.84 1.875 1 459 . 66 PHE CB C 40.93 1.875 1 460 . 66 PHE N N 127.3 2 1 461 . 67 GLY HA2 H 4.16 0.009 2 462 . 67 GLY CA C 43.55 1.875 1 463 . 68 SER H H 7.88 0.009 1 464 . 68 SER HA H 4.49 0.009 1 465 . 68 SER CA C 56.06 1.875 1 466 . 68 SER CB C 62.59 1.875 1 467 . 68 SER N N 115.6 2 1 468 . 69 GLU CA C 56.59 1.875 1 469 . 69 GLU CB C 27.17 1.875 1 470 . 70 GLU H H 8.48 0.009 1 471 . 70 GLU HA H 4.02 0.009 1 472 . 70 GLU HB2 H 1.71 0.009 2 473 . 70 GLU C C 178.2 1.875 1 474 . 70 GLU CA C 56.3 1.875 1 475 . 70 GLU CB C 27.84 1.875 1 476 . 70 GLU N N 119.6 2 1 477 . 71 SER H H 7.81 0.009 1 478 . 71 SER HA H 4.23 0.009 1 479 . 71 SER HB2 H 3.55 0.009 2 480 . 71 SER C C 177.4 1.875 1 481 . 71 SER CA C 57.39 1.875 1 482 . 71 SER CB C 61.62 1.875 1 483 . 71 SER N N 114.71 2 1 484 . 72 LYS H H 8.32 0.009 1 485 . 72 LYS HA H 4.14 0.009 1 486 . 72 LYS HB2 H 1.68 0.009 2 487 . 72 LYS HG2 H 1.35 0.009 2 488 . 72 LYS C C 183.6 1.875 1 489 . 72 LYS CA C 56.59 1.875 1 490 . 72 LYS CB C 30.4 1.875 1 491 . 72 LYS N N 115.6 2 1 492 . 73 VAL H H 7.57 0.009 1 493 . 73 VAL HA H 4.06 0.009 1 494 . 73 VAL HB H 2.12 0.009 1 495 . 73 VAL HG1 H 0.95 0.009 2 496 . 73 VAL C C 178.7 1.875 1 497 . 73 VAL CA C 61.87 1.875 1 498 . 73 VAL CB C 30.41 1.875 1 499 . 73 VAL N N 16.77 2 1 500 . 74 LYS H H 7.8 0.009 1 501 . 74 LYS HA H 4.69 0.009 1 502 . 74 LYS HB2 H 1.66 0.009 2 503 . 74 LYS HD2 H 3.01 0.009 2 504 . 74 LYS C C 177.2 1.875 1 505 . 74 LYS CA C 54.11 1.875 1 506 . 74 LYS CB C 30.17 1.875 1 507 . 74 LYS N N 122 2 1 508 . 75 MET H H 7.83 0.009 1 509 . 75 MET HA H 4.69 0.009 1 510 . 75 MET HB2 H 1.67 0.009 2 511 . 75 MET C C 177.6 1.875 1 512 . 75 MET CA C 56.2 1.875 1 513 . 75 MET CB C 30.06 1.875 1 514 . 75 MET N N 121.44 2 1 515 . 76 ALA H H 8.32 0.009 1 516 . 76 ALA HA H 4.06 0.009 1 517 . 76 ALA HB H 1.48 0.009 1 518 . 76 ALA C C 177.8 1.875 1 519 . 76 ALA CA C 53.68 1.875 1 520 . 76 ALA CB C 15.87 1.875 1 521 . 76 ALA N N 120.2 2 1 522 . 77 ASP H H 7.87 0.009 1 523 . 77 ASP HA H 4.46 0.009 1 524 . 77 ASP HB2 H 2.75 0.009 2 525 . 77 ASP C C 182.8 1.875 1 526 . 77 ASP CA C 55.07 1.875 1 527 . 77 ASP CB C 38.49 1.875 1 528 . 77 ASP N N 118.23 2 1 529 . 78 PHE H H 8.14 0.009 1 530 . 78 PHE HA H 4.17 0.009 1 531 . 78 PHE HB2 H 3.19 0.009 2 532 . 78 PHE C C 178.7 1.875 1 533 . 78 PHE CA C 59.22 1.875 1 534 . 78 PHE CB C 36.82 1.875 1 535 . 78 PHE N N 120.6 2 1 536 . 79 ILE H H 8.78 0.009 1 537 . 79 ILE HA H 3.58 0.009 1 538 . 79 ILE HB H 1.78 0.009 1 539 . 79 ILE HG12 H 0.91 0.009 2 540 . 79 ILE C C 178.2 1.875 1 541 . 79 ILE CA C 63.43 1.875 1 542 . 79 ILE CB C 35.82 1.875 1 543 . 79 ILE N N 120.6 2 1 544 . 80 ALA H H 7.75 0.009 1 545 . 80 ALA HA H 4.35 0.009 1 546 . 80 ALA HB H 1.58 0.009 1 547 . 80 ALA C C 177.1 1.875 1 548 . 80 ALA CA C 53 1.875 1 549 . 80 ALA CB C 16.06 1.875 1 550 . 80 ALA N N 119.75 2 1 551 . 81 ARG H H 7.72 0.009 1 552 . 81 ARG HA H 4.63 0.009 1 553 . 81 ARG HB2 H 1.56 0.009 2 554 . 81 ARG C C 176.9 1.875 1 555 . 81 ARG CA C 57.24 1.875 1 556 . 81 ARG CB C 27.95 1.875 1 557 . 81 ARG N N 116.69 2 1 558 . 82 GLU H H 8.18 0.009 1 559 . 82 GLU HA H 4.33 0.009 1 560 . 82 GLU HB2 H 1.89 0.009 2 561 . 82 GLU C C 178.9 1.875 1 562 . 82 GLU CA C 56.73 1.875 1 563 . 82 GLU CB C 27.11 1.875 1 564 . 82 GLU N N 119.9 2 1 565 . 83 GLU H H 8.57 0.009 1 566 . 83 GLU HA H 3.75 0.009 1 567 . 83 GLU HB2 H 2.14 0.009 2 568 . 83 GLU C C 179.39 1.875 1 569 . 83 GLU CA C 58.59 1.875 1 570 . 83 GLU CB C 27.36 1.875 1 571 . 83 GLU N N 119.5 2 1 572 . 84 ILE H H 7.6 0.009 1 573 . 84 ILE HA H 3.9 0.009 1 574 . 84 ILE HB H 2.05 0.009 1 575 . 84 ILE HG12 H 0.96 0.009 2 576 . 84 ILE C C 179 1.875 1 577 . 84 ILE CA C 62.63 1.875 1 578 . 84 ILE CB C 35.98 1.875 1 579 . 84 ILE N N 119.2 2 1 580 . 85 GLU H H 8.33 0.009 1 581 . 85 GLU HA H 4.03 0.009 1 582 . 85 GLU C C 178.3 1.875 1 583 . 85 GLU CA C 57.48 1.875 1 584 . 85 GLU CB C 26.93 1.875 1 585 . 85 GLU N N 119.4 2 1 586 . 86 MET H H 8.48 0.009 1 587 . 86 MET HA H 4.71 0.009 1 588 . 86 MET HB2 H 1.88 0.009 2 589 . 86 MET C C 180.4 1.875 1 590 . 86 MET CA C 54.57 1.875 1 591 . 86 MET CB C 28.47 1.875 1 592 . 86 MET N N 119.39 2 1 593 . 87 MET H H 8.18 0.009 1 594 . 87 MET HA H 3.82 0.009 1 595 . 87 MET HB2 H 2.35 0.009 2 596 . 87 MET C C 177.8 1.875 1 597 . 87 MET CA C 58.33 1.875 1 598 . 87 MET CB C 30.49 1.875 1 599 . 87 MET N N 121.21 2 1 600 . 88 VAL H H 8.39 0.009 1 601 . 88 VAL HA H 3.61 0.009 1 602 . 88 VAL HB H 2.24 0.009 1 603 . 88 VAL HG1 H 1.1 0.009 2 604 . 88 VAL HG2 H 1 0.009 2 605 . 88 VAL C C 178.8 1.875 1 606 . 88 VAL CA C 64.85 1.875 1 607 . 88 VAL CB C 29.95 1.875 1 608 . 88 VAL N N 121.9 2 1 609 . 89 PHE H H 8.32 0.009 1 610 . 89 PHE HA H 4.38 0.009 1 611 . 89 PHE HB2 H 3.4 0.009 2 612 . 89 PHE C C 179.1 1.875 1 613 . 89 PHE CA C 58.81 1.875 1 614 . 89 PHE CB C 36.95 1.875 1 615 . 89 PHE N N 122.4 2 1 616 . 90 LEU H H 9.08 0.009 1 617 . 90 LEU HA H 3.57 0.009 1 618 . 90 LEU HB2 H 1.06 0.009 2 619 . 90 LEU HG H 0.72 0.009 1 620 . 90 LEU C C 178.4 1.875 1 621 . 90 LEU CA C 55.62 1.875 1 622 . 90 LEU CB C 39.57 1.875 1 623 . 90 LEU N N 119.4 2 1 624 . 91 SER H H 8.05 0.009 1 625 . 91 SER HA H 4.02 0.009 1 626 . 91 SER C C 178.8 1.875 1 627 . 91 SER CA C 60.62 1.875 1 628 . 91 SER N N 112.55 2 1 629 . 92 SER H H 7.72 0.009 1 630 . 92 SER HA H 4.32 0.009 1 631 . 92 SER HB2 H 4.03 0.009 2 632 . 92 SER C C 180.8 1.875 1 633 . 92 SER CA C 59.22 1.875 1 634 . 92 SER CB C 60.92 1.875 1 635 . 92 SER N N 117 2 1 636 . 93 VAL H H 7.54 0.009 1 637 . 93 VAL HA H 3.66 0.009 1 638 . 93 VAL HB H 1.88 0.009 1 639 . 93 VAL HG1 H 0.68 0.009 2 640 . 93 VAL HG2 H 0.45 0.009 2 641 . 93 VAL C C 176.7 1.875 1 642 . 93 VAL CA C 63.05 1.875 1 643 . 93 VAL CB C 29.5 1.875 1 644 . 93 VAL N N 123 2 1 645 . 94 LEU H H 7.33 0.009 1 646 . 94 LEU HA H 3.89 0.009 1 647 . 94 LEU HB2 H 1.69 0.009 2 648 . 94 LEU HG H 1.34 0.009 1 649 . 94 LEU C C 177.6 1.875 1 650 . 94 LEU CA C 53.88 1.875 1 651 . 94 LEU CB C 40.93 1.875 1 652 . 94 LEU N N 117.7 2 1 653 . 95 GLU H H 7.29 0.009 1 654 . 95 GLU HA H 4.18 0.009 1 655 . 95 GLU HB2 H 2.05 0.009 2 656 . 95 GLU HG2 H 2.45 0.009 2 657 . 95 GLU C C 176.7 1.875 1 658 . 95 GLU CA C 55.38 1.875 1 659 . 95 GLU CB C 28.47 1.875 1 660 . 95 GLU N N 119.5 2 1 661 . 96 ASP H H 7.91 0.009 1 662 . 96 ASP HA H 4.44 0.009 1 663 . 96 ASP HB2 H 2.59 0.009 2 664 . 96 ASP C C 175.8 1.875 1 665 . 96 ASP CA C 54.35 1.875 1 666 . 96 ASP CB C 40.42 1.875 1 667 . 96 ASP N N 126.8 2 1 stop_ save_