data_5129 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for MTH1880 ; _BMRB_accession_number 5129 _BMRB_flat_file_name bmr5129.str _Entry_type original _Submission_date 2001-09-03 _Accession_date 2001-09-03 _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 Chang-Hun . . 2 Lee Weontae . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 544 "13C chemical shifts" 286 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-22 original author . stop_ _Original_release_date 2002-08-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of MTH1880 from Methanobacterium Thermoautotrophicum' _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 Lee Chang-Hun . . 2 Lee Weontae . . 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 . _Details . loop_ _Keyword 'Structural Genomics' 'Calcium Binding' stop_ save_ ################################## # Molecular system description # ################################## save_system_MTH1880 _Saveframe_category molecular_system _Mol_system_name 'MTH1880 without calcium' _Abbreviation_common MTH1880 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MTH1880 $MTH1880 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_MTH1880 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MTH1880 _Abbreviation_common MTH1880 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; LFIATLKGIFTLKDLPEEFR PFVDYKAGLEKKKLSDDDEI AIISIKGTQSNHVLFLSSYN SVDEIRKELEEAGAKINHTT LKILEGHL ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 PHE 3 ILE 4 ALA 5 THR 6 LEU 7 LYS 8 GLY 9 ILE 10 PHE 11 THR 12 LEU 13 LYS 14 ASP 15 LEU 16 PRO 17 GLU 18 GLU 19 PHE 20 ARG 21 PRO 22 PHE 23 VAL 24 ASP 25 TYR 26 LYS 27 ALA 28 GLY 29 LEU 30 GLU 31 LYS 32 LYS 33 LYS 34 LEU 35 SER 36 ASP 37 ASP 38 ASP 39 GLU 40 ILE 41 ALA 42 ILE 43 ILE 44 SER 45 ILE 46 LYS 47 GLY 48 THR 49 GLN 50 SER 51 ASN 52 HIS 53 VAL 54 LEU 55 PHE 56 LEU 57 SER 58 SER 59 TYR 60 ASN 61 SER 62 VAL 63 ASP 64 GLU 65 ILE 66 ARG 67 LYS 68 GLU 69 LEU 70 GLU 71 GLU 72 ALA 73 GLY 74 ALA 75 LYS 76 ILE 77 ASN 78 HIS 79 THR 80 THR 81 LEU 82 LYS 83 ILE 84 LEU 85 GLU 86 GLY 87 HIS 88 LEU 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 PDB 1IQO "Solution Structure Of Mth1880 From Methanobacterium Thermoautotrophicum" 100.00 88 100.00 100.00 2.65e-54 PDB 1IQS "Minimized Average Structure Of Mth1880 From Methanobacterium Thermoautotrophicum" 100.00 88 100.00 100.00 2.65e-54 GB AAB86346 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 88 98.86 100.00 3.56e-54 REF NP_276986 "hypothetical protein MTH1880 [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 88 98.86 100.00 3.56e-54 REF WP_010877482 "hypothetical protein [Methanothermobacter thermautotrophicus]" 100.00 88 98.86 100.00 3.56e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH1880 'Methanothermobacter thermoautotrophicus' 145262 Archaea Euryarchaeota Methanobacterium 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 $MTH1880 '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 $MTH1880 2.0 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MTH1880 2.0 mM [U-15N] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MTH1880 2.0 mM '[U-15N; U-13C]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_1H-13C_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C 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 HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 0.2 n/a 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' HNCA HN(CO)CA HNCACB CBCA(CO)NH HNHA '1H-13C NOESY' '1H-13C TOCSY' stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MTH1880 _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 . 2 PHE H H 7.636 0.007 1 2 . 2 PHE HA H 4.499 0.007 1 3 . 2 PHE HB2 H 2.975 0.007 1 4 . 2 PHE HB3 H 2.975 0.007 1 5 . 2 PHE HD1 H 7.25 0.007 1 6 . 2 PHE HD2 H 7.25 0.007 1 7 . 2 PHE HE1 H 7.29 0.007 1 8 . 2 PHE HE2 H 7.29 0.007 1 9 . 2 PHE HZ H 7.34 0.007 1 10 . 2 PHE CA C 58.17 0.293 1 11 . 2 PHE CB C 41.47 0.293 1 12 . 2 PHE N N 118.9 0.313 1 13 . 3 ILE H H 8.411 0.007 1 14 . 3 ILE HA H 4.298 0.007 1 15 . 3 ILE HB H 1.783 0.007 1 16 . 3 ILE HG12 H 1.479 0.007 1 17 . 3 ILE HG13 H 1.232 0.007 1 18 . 3 ILE HG2 H 0.808 0.007 1 19 . 3 ILE HD1 H 0.202 0.007 1 20 . 3 ILE CA C 60.38 0.293 1 21 . 3 ILE CB C 38.55 0.293 1 22 . 3 ILE CG1 C 23.15 0.293 1 23 . 3 ILE CG2 C 14.44 0.293 1 24 . 3 ILE CD1 C 12.53 0.293 1 25 . 3 ILE N N 122 0.313 1 26 . 4 ALA H H 8.448 0.007 1 27 . 4 ALA HA H 5.021 0.007 1 28 . 4 ALA HB H 0.969 0.007 1 29 . 4 ALA CA C 50.25 0.293 1 30 . 4 ALA CB C 20.96 0.293 1 31 . 4 ALA N N 130.3 0.313 1 32 . 5 THR H H 8.803 0.007 1 33 . 5 THR HA H 4.513 0.007 1 34 . 5 THR HB H 4.194 0.007 1 35 . 5 THR HG2 H 1.463 0.007 1 36 . 5 THR CA C 60.04 0.293 1 37 . 5 THR CB C 71.2 0.293 1 38 . 5 THR CG2 C 18.83 0.293 1 39 . 5 THR N N 114.7 0.313 1 40 . 6 LEU H H 8.764 0.007 1 41 . 6 LEU HA H 4.336 0.007 1 42 . 6 LEU HB2 H 1.854 0.007 1 43 . 6 LEU HB3 H 1.854 0.007 1 44 . 6 LEU HG H 1.381 0.007 1 45 . 6 LEU HD1 H 0.645 0.007 2 46 . 6 LEU HD2 H 0.436 0.007 2 47 . 6 LEU CA C 54.85 0.293 1 48 . 6 LEU CB C 48.48 0.293 1 49 . 6 LEU CG C 24.69 0.293 1 50 . 6 LEU CD1 C 20.9 0.293 2 51 . 6 LEU CD2 C 21.72 0.293 2 52 . 6 LEU N N 125.9 0.313 1 53 . 7 LYS H H 9.136 0.007 1 54 . 7 LYS HA H 4.37 0.007 1 55 . 7 LYS HB2 H 1.644 0.007 1 56 . 7 LYS HB3 H 1.644 0.007 1 57 . 7 LYS HG2 H 1.38 0.007 1 58 . 7 LYS HG3 H 1.38 0.007 1 59 . 7 LYS HD2 H 1.366 0.007 1 60 . 7 LYS HD3 H 1.366 0.007 1 61 . 7 LYS HE2 H 2.943 0.007 1 62 . 7 LYS HE3 H 2.943 0.007 1 63 . 7 LYS CA C 56.82 0.293 1 64 . 7 LYS CB C 32.08 0.293 1 65 . 7 LYS CG C 24.26 0.293 1 66 . 7 LYS CD C 25.95 0.293 1 67 . 7 LYS CE C 40.58 0.293 1 68 . 7 LYS N N 129.9 0.313 1 69 . 8 GLY H H 6.957 0.007 1 70 . 8 GLY HA2 H 3.751 0.007 1 71 . 8 GLY HA3 H 3.521 0.007 1 72 . 8 GLY CA C 45.01 0.293 1 73 . 8 GLY N N 102.7 0.313 1 74 . 9 ILE H H 7.409 0.007 1 75 . 9 ILE HA H 4.476 0.007 1 76 . 9 ILE HB H 1.172 0.007 1 77 . 9 ILE HG12 H 1.1 0.007 1 78 . 9 ILE HG13 H 1.1 0.007 1 79 . 9 ILE HG2 H 0.299 0.007 1 80 . 9 ILE HD1 H 0.115 0.007 1 81 . 9 ILE CA C 60.55 0.293 1 82 . 9 ILE CB C 39.25 0.293 1 83 . 9 ILE CG1 C 25.76 0.293 1 84 . 9 ILE CG2 C 17.47 0.293 1 85 . 9 ILE CD1 C 13.76 0.293 1 86 . 9 ILE N N 119.7 0.313 1 87 . 10 PHE H H 9.115 0.007 1 88 . 10 PHE HA H 5.141 0.007 1 89 . 10 PHE HB2 H 3.549 0.007 1 90 . 10 PHE HB3 H 3.549 0.007 1 91 . 10 PHE HD1 H 7.271 0.007 1 92 . 10 PHE HD2 H 7.271 0.007 1 93 . 10 PHE HE1 H 7.032 0.007 1 94 . 10 PHE HE2 H 7.032 0.007 1 95 . 10 PHE HZ H 6.913 0.007 1 96 . 10 PHE CA C 55.88 0.293 1 97 . 10 PHE CB C 44.66 0.293 1 98 . 10 PHE N N 126.3 0.313 1 99 . 11 THR H H 8.962 0.007 1 100 . 11 THR HA H 5.085 0.007 1 101 . 11 THR HB H 4.902 0.007 1 102 . 11 THR HG2 H 1.803 0.007 1 103 . 11 THR CA C 60.91 0.293 1 104 . 11 THR CB C 71.7 0.293 1 105 . 11 THR CG2 C 19.98 0.293 1 106 . 11 THR N N 112 0.313 1 107 . 12 LEU H H 9.316 0.007 1 108 . 12 LEU HA H 3.925 0.007 1 109 . 12 LEU HB2 H 1.553 0.007 1 110 . 12 LEU HB3 H 1.553 0.007 1 111 . 12 LEU HG H 1.514 0.007 1 112 . 12 LEU HD1 H 0.726 0.007 1 113 . 12 LEU HD2 H 0.726 0.007 1 114 . 12 LEU CA C 58.43 0.293 1 115 . 12 LEU CB C 41.87 0.293 1 116 . 12 LEU CG C 23.8 0.293 1 117 . 12 LEU CD1 C 25.48 0.293 1 118 . 12 LEU CD2 C 25.48 0.293 1 119 . 12 LEU N N 121.5 0.313 1 120 . 13 LYS H H 8.095 0.007 1 121 . 13 LYS HA H 4.048 0.007 1 122 . 13 LYS HB2 H 1.735 0.007 1 123 . 13 LYS HB3 H 1.735 0.007 1 124 . 13 LYS HG2 H 1.365 0.007 1 125 . 13 LYS HG3 H 1.365 0.007 1 126 . 13 LYS HD2 H 1.6 0.007 1 127 . 13 LYS HD3 H 1.6 0.007 1 128 . 13 LYS HE2 H 2.967 0.007 1 129 . 13 LYS HE3 H 2.967 0.007 1 130 . 13 LYS CA C 58.52 0.293 1 131 . 13 LYS CB C 32.23 0.293 1 132 . 13 LYS CG C 24.79 0.293 1 133 . 13 LYS CD C 26.37 0.293 1 134 . 13 LYS CE C 42.14 0.293 1 135 . 13 LYS N N 115.5 0.313 1 136 . 14 ASP H H 7.606 0.007 1 137 . 14 ASP HA H 4.75 0.007 1 138 . 14 ASP HB2 H 2.702 0.007 1 139 . 14 ASP HB3 H 2.921 0.007 1 140 . 14 ASP CA C 53.09 0.293 1 141 . 14 ASP CB C 41.52 0.293 1 142 . 14 ASP N N 117.3 0.313 1 143 . 15 LEU H H 7.467 0.007 1 144 . 15 LEU HA H 3.725 0.007 1 145 . 15 LEU HB2 H 1.677 0.007 1 146 . 15 LEU HB3 H 1.677 0.007 1 147 . 15 LEU HG H 1.608 0.007 1 148 . 15 LEU HD1 H 0.683 0.007 2 149 . 15 LEU HD2 H 0.475 0.007 2 150 . 15 LEU CA C 53.28 0.293 1 151 . 15 LEU CB C 43.76 0.293 1 152 . 15 LEU CG C 25.3 0.293 1 153 . 15 LEU CD1 C 23.96 0.293 2 154 . 15 LEU CD2 C 23.8 0.293 2 155 . 15 LEU N N 124.4 0.313 1 156 . 16 PRO HA H 4.306 0.007 1 157 . 16 PRO HB2 H 2.173 0.007 1 158 . 16 PRO HB3 H 2.173 0.007 1 159 . 16 PRO HG2 H 1.952 0.007 1 160 . 16 PRO HG3 H 1.793 0.007 1 161 . 16 PRO HD2 H 3.75 0.007 1 162 . 16 PRO HD3 H 3.547 0.007 1 163 . 16 PRO CA C 63.26 0.293 1 164 . 16 PRO CB C 32.24 0.293 1 165 . 16 PRO CG C 26.34 0.293 1 166 . 16 PRO CD C 50.94 0.293 1 167 . 17 GLU H H 8.643 0.007 1 168 . 17 GLU HA H 4.007 0.007 1 169 . 17 GLU HB2 H 2.461 0.007 1 170 . 17 GLU HB3 H 2.461 0.007 1 171 . 17 GLU HG2 H 2.282 0.007 1 172 . 17 GLU HG3 H 2.282 0.007 1 173 . 17 GLU CA C 59.44 0.293 1 174 . 17 GLU CB C 29.57 0.293 1 175 . 17 GLU CG C 37.16 0.293 1 176 . 17 GLU N N 125.4 0.313 1 177 . 18 GLU H H 9.139 0.007 1 178 . 18 GLU HA H 3.968 0.007 1 179 . 18 GLU HB2 H 2.139 0.007 1 180 . 18 GLU HB3 H 2.139 0.007 1 181 . 18 GLU HG2 H 2.428 0.007 1 182 . 18 GLU HG3 H 2.428 0.007 1 183 . 18 GLU CA C 58.16 0.293 1 184 . 18 GLU CB C 28.63 0.293 1 185 . 18 GLU CG C 37 0.293 1 186 . 18 GLU N N 117.9 0.313 1 187 . 19 PHE H H 7.501 0.007 1 188 . 19 PHE HA H 5.021 0.007 1 189 . 19 PHE HB2 H 2.511 0.007 1 190 . 19 PHE HB3 H 3.282 0.007 1 191 . 19 PHE HD1 H 7.365 0.007 1 192 . 19 PHE HD2 H 7.365 0.007 1 193 . 19 PHE HE1 H 7.54 0.007 1 194 . 19 PHE HE2 H 7.54 0.007 1 195 . 19 PHE HZ H 7.183 0.007 1 196 . 19 PHE CA C 56.42 0.293 1 197 . 19 PHE CB C 39.74 0.293 1 198 . 19 PHE N N 114.6 0.313 1 199 . 20 ARG H H 7.71 0.007 1 200 . 20 ARG HA H 4.423 0.007 1 201 . 20 ARG HB2 H 2.039 0.007 1 202 . 20 ARG HB3 H 2.039 0.007 1 203 . 20 ARG HG2 H 1.616 0.007 1 204 . 20 ARG HG3 H 1.616 0.007 1 205 . 20 ARG HD2 H 3.037 0.007 1 206 . 20 ARG HD3 H 3.037 0.007 1 207 . 20 ARG CA C 60.45 0.293 1 208 . 20 ARG CB C 27.3 0.293 1 209 . 20 ARG CG C 25.13 0.293 1 210 . 20 ARG CD C 42.37 0.293 1 211 . 20 ARG N N 122.5 0.313 1 212 . 21 PRO HA H 4.35 0.007 1 213 . 21 PRO HB2 H 2.193 0.007 1 214 . 21 PRO HB3 H 2.193 0.007 1 215 . 21 PRO HG2 H 2.156 0.007 1 216 . 21 PRO HG3 H 2.156 0.007 1 217 . 21 PRO HD2 H 3.819 0.007 1 218 . 21 PRO HD3 H 3.819 0.007 1 219 . 21 PRO CA C 66.04 0.293 1 220 . 21 PRO CB C 31 0.293 1 221 . 21 PRO CG C 25.16 0.293 1 222 . 21 PRO CD C 50.77 0.293 1 223 . 22 PHE H H 6.88 0.007 1 224 . 22 PHE HA H 4.125 0.007 1 225 . 22 PHE HB2 H 3.114 0.007 1 226 . 22 PHE HB3 H 3.114 0.007 1 227 . 22 PHE HD1 H 6.765 0.007 1 228 . 22 PHE HD2 H 6.765 0.007 1 229 . 22 PHE HE1 H 7.133 0.007 1 230 . 22 PHE HE2 H 7.133 0.007 1 231 . 22 PHE HZ H 6.998 0.007 1 232 . 22 PHE CA C 59.85 0.293 1 233 . 22 PHE CB C 38.59 0.293 1 234 . 22 PHE N N 115.7 0.313 1 235 . 23 VAL H H 7.874 0.007 1 236 . 23 VAL HA H 3.632 0.007 1 237 . 23 VAL HB H 2.196 0.007 1 238 . 23 VAL HG1 H 1.048 0.007 1 239 . 23 VAL HG2 H 1.048 0.007 1 240 . 23 VAL CA C 67.02 0.293 1 241 . 23 VAL CB C 31.9 0.293 1 242 . 23 VAL CG1 C 17.36 0.293 1 243 . 23 VAL CG2 C 17.36 0.293 1 244 . 23 VAL N N 122.3 0.313 1 245 . 24 ASP H H 8.694 0.007 1 246 . 24 ASP HA H 4.341 0.007 1 247 . 24 ASP HB2 H 2.002 0.007 1 248 . 24 ASP HB3 H 2.571 0.007 1 249 . 24 ASP CA C 57.63 0.293 1 250 . 24 ASP CB C 40.04 0.293 1 251 . 24 ASP N N 120.4 0.313 1 252 . 25 TYR H H 7.924 0.007 1 253 . 25 TYR HA H 4.225 0.007 1 254 . 25 TYR HB2 H 3.032 0.007 1 255 . 25 TYR HB3 H 3.032 0.007 1 256 . 25 TYR HD1 H 7.435 0.007 1 257 . 25 TYR HD2 H 7.435 0.007 1 258 . 25 TYR HE1 H 7.608 0.007 1 259 . 25 TYR HE2 H 7.608 0.007 1 260 . 25 TYR CA C 60.93 0.293 1 261 . 25 TYR CB C 38.3 0.293 1 262 . 25 TYR N N 121 0.313 1 263 . 26 LYS H H 7.93 0.007 1 264 . 26 LYS HA H 3.96 0.007 1 265 . 26 LYS HB2 H 1.803 0.007 1 266 . 26 LYS HB3 H 1.803 0.007 1 267 . 26 LYS HG2 H 1.303 0.007 1 268 . 26 LYS HG3 H 1.303 0.007 1 269 . 26 LYS HD2 H 1.585 0.007 1 270 . 26 LYS HD3 H 1.585 0.007 1 271 . 26 LYS HE2 H 2.897 0.007 1 272 . 26 LYS HE3 H 2.897 0.007 1 273 . 26 LYS CA C 58.95 0.293 1 274 . 26 LYS CB C 33.01 0.293 1 275 . 26 LYS CG C 24.62 0.293 1 276 . 26 LYS CD C 28.1 0.293 1 277 . 26 LYS CE C 42.37 0.293 1 278 . 26 LYS N N 121.6 0.313 1 279 . 27 ALA H H 9.061 0.007 1 280 . 27 ALA HA H 3.939 0.007 1 281 . 27 ALA HB H 1.478 0.007 1 282 . 27 ALA CA C 55.8 0.293 1 283 . 27 ALA CB C 17.3 0.293 1 284 . 27 ALA N N 120.6 0.313 1 285 . 28 GLY H H 7.898 0.007 1 286 . 28 GLY HA2 H 3.816 0.007 1 287 . 28 GLY HA3 H 3.816 0.007 1 288 . 28 GLY CA C 46.74 0.293 1 289 . 28 GLY N N 104.8 0.313 1 290 . 29 LEU H H 7.71 0.007 1 291 . 29 LEU HA H 3.965 0.007 1 292 . 29 LEU HB2 H 1.546 0.007 1 293 . 29 LEU HB3 H 1.546 0.007 1 294 . 29 LEU HG H 1.475 0.007 1 295 . 29 LEU HD1 H 0.61 0.007 2 296 . 29 LEU HD2 H 0.764 0.007 2 297 . 29 LEU CA C 57.59 0.293 1 298 . 29 LEU CB C 42.44 0.293 1 299 . 29 LEU CG C 27.13 0.293 1 300 . 29 LEU CD1 C 23.4 0.293 2 301 . 29 LEU CD2 C 23.73 0.293 2 302 . 29 LEU N N 123.7 0.313 1 303 . 30 GLU H H 7.798 0.007 1 304 . 30 GLU HA H 4.133 0.007 1 305 . 30 GLU HB2 H 1.796 0.007 1 306 . 30 GLU HB3 H 1.796 0.007 1 307 . 30 GLU HG2 H 2.17 0.007 1 308 . 30 GLU HG3 H 2.17 0.007 1 309 . 30 GLU CA C 56.09 0.293 1 310 . 30 GLU CB C 30.05 0.293 1 311 . 30 GLU CG C 37.06 0.293 1 312 . 30 GLU N N 115.3 0.313 1 313 . 31 LYS H H 7.72 0.007 1 314 . 31 LYS HA H 4.655 0.007 1 315 . 31 LYS HB2 H 1.922 0.007 1 316 . 31 LYS HB3 H 1.922 0.007 1 317 . 31 LYS HG2 H 1.614 0.007 1 318 . 31 LYS HG3 H 1.614 0.007 1 319 . 31 LYS HD2 H 1.9 0.007 1 320 . 31 LYS HD3 H 1.9 0.007 1 321 . 31 LYS HE2 H 2.947 0.007 1 322 . 31 LYS HE3 H 2.947 0.007 1 323 . 31 LYS CA C 56.71 0.293 1 324 . 31 LYS CB C 28.98 0.293 1 325 . 31 LYS CG C 23.55 0.293 1 326 . 31 LYS CD C 25.41 0.293 1 327 . 31 LYS CE C 39.58 0.293 1 328 . 31 LYS N N 118.6 0.313 1 329 . 32 LYS H H 8.246 0.007 1 330 . 32 LYS HA H 4.241 0.007 1 331 . 32 LYS HB2 H 1.616 0.007 1 332 . 32 LYS HB3 H 1.616 0.007 1 333 . 32 LYS HG2 H 1.374 0.007 1 334 . 32 LYS HG3 H 1.374 0.007 1 335 . 32 LYS HD2 H 1.577 0.007 1 336 . 32 LYS HD3 H 1.577 0.007 1 337 . 32 LYS HE2 H 3.061 0.007 1 338 . 32 LYS HE3 H 3.061 0.007 1 339 . 32 LYS CA C 54.06 0.293 1 340 . 32 LYS CB C 34.82 0.293 1 341 . 32 LYS CG C 23.95 0.293 1 342 . 32 LYS CD C 27.48 0.293 1 343 . 32 LYS CE C 40.8 0.293 1 344 . 32 LYS N N 120 0.313 1 345 . 33 LYS H H 8.497 0.007 1 346 . 33 LYS HA H 4.245 0.007 1 347 . 33 LYS HB2 H 1.588 0.007 1 348 . 33 LYS HB3 H 1.588 0.007 1 349 . 33 LYS HG2 H 1.217 0.007 1 350 . 33 LYS HG3 H 1.217 0.007 1 351 . 33 LYS HD2 H 1.538 0.007 1 352 . 33 LYS HD3 H 1.538 0.007 1 353 . 33 LYS HE2 H 2.84 0.007 1 354 . 33 LYS HE3 H 2.84 0.007 1 355 . 33 LYS CA C 54.71 0.293 1 356 . 33 LYS CB C 31.71 0.293 1 357 . 33 LYS CG C 24.67 0.293 1 358 . 33 LYS CD C 27.1 0.293 1 359 . 33 LYS CE C 42.22 0.293 1 360 . 33 LYS N N 127.8 0.313 1 361 . 34 LEU H H 7.89 0.007 1 362 . 34 LEU HA H 3.76 0.007 1 363 . 34 LEU HB2 H 1.612 0.007 1 364 . 34 LEU HB3 H 1.612 0.007 1 365 . 34 LEU HG H 1.571 0.007 1 366 . 34 LEU HD1 H 0.819 0.007 1 367 . 34 LEU HD2 H 0.819 0.007 1 368 . 34 LEU CA C 54.74 0.293 1 369 . 34 LEU CB C 43.67 0.293 1 370 . 34 LEU CG C 23.55 0.293 1 371 . 34 LEU CD1 C 21.5 0.293 2 372 . 34 LEU CD2 C 22.61 0.293 2 373 . 34 LEU N N 119.8 0.313 1 374 . 35 SER H H 9.29 0.007 1 375 . 35 SER HA H 3.982 0.007 1 376 . 35 SER HB2 H 4.016 0.007 1 377 . 35 SER HB3 H 4.016 0.007 1 378 . 35 SER CA C 56.52 0.293 1 379 . 35 SER CB C 65.44 0.293 1 380 . 35 SER N N 120.4 0.313 1 381 . 36 ASP H H 7.983 0.007 1 382 . 36 ASP HA H 4.397 0.007 1 383 . 36 ASP HB2 H 2.864 0.007 1 384 . 36 ASP HB3 H 2.864 0.007 1 385 . 36 ASP CA C 54.99 0.293 1 386 . 36 ASP CB C 41.81 0.293 1 387 . 36 ASP N N 123.5 0.313 1 388 . 37 ASP H H 7.858 0.007 1 389 . 37 ASP HA H 4.673 0.007 1 390 . 37 ASP HB2 H 2.512 0.007 1 391 . 37 ASP HB3 H 2.512 0.007 1 392 . 37 ASP CA C 53.61 0.293 1 393 . 37 ASP CB C 41.49 0.293 1 394 . 37 ASP N N 113.7 0.313 1 395 . 38 ASP H H 7.388 0.007 1 396 . 38 ASP HA H 4.441 0.007 1 397 . 38 ASP HB2 H 2.801 0.007 1 398 . 38 ASP HB3 H 3.21 0.007 1 399 . 38 ASP CA C 55.99 0.293 1 400 . 38 ASP CB C 42.32 0.293 1 401 . 38 ASP N N 122.2 0.313 1 402 . 39 GLU H H 8.908 0.007 1 403 . 39 GLU HA H 4.811 0.007 1 404 . 39 GLU HB2 H 2.543 0.007 1 405 . 39 GLU HB3 H 2.543 0.007 1 406 . 39 GLU HG2 H 2.14 0.007 1 407 . 39 GLU HG3 H 2.14 0.007 1 408 . 39 GLU CA C 56.35 0.293 1 409 . 39 GLU CB C 32.02 0.293 1 410 . 39 GLU CG C 37.02 0.293 1 411 . 39 GLU N N 120.2 0.313 1 412 . 40 ILE H H 9.599 0.007 1 413 . 40 ILE HA H 4.838 0.007 1 414 . 40 ILE HB H 1.717 0.007 1 415 . 40 ILE HG12 H 0.872 0.007 1 416 . 40 ILE HG13 H 0.872 0.007 1 417 . 40 ILE HG2 H 1.05 0.007 1 418 . 40 ILE HD1 H 0.747 0.007 1 419 . 40 ILE CA C 59.96 0.293 1 420 . 40 ILE CB C 42.03 0.293 1 421 . 40 ILE CG1 C 21.65 0.293 1 422 . 40 ILE CG2 C 15.66 0.293 1 423 . 40 ILE CD1 C 19.19 0.293 1 424 . 40 ILE N N 125.9 0.313 1 425 . 41 ALA H H 9.298 0.007 1 426 . 41 ALA HA H 5.201 0.007 1 427 . 41 ALA HB H 1.069 0.007 1 428 . 41 ALA CA C 49.54 0.293 1 429 . 41 ALA CB C 21.63 0.293 1 430 . 41 ALA N N 127.6 0.313 1 431 . 42 ILE H H 8.156 0.007 1 432 . 42 ILE HA H 4.46 0.007 1 433 . 42 ILE HB H 1.545 0.007 1 434 . 42 ILE HG12 H 1.231 0.007 1 435 . 42 ILE HG13 H 0.742 0.007 1 436 . 42 ILE HG2 H 0.294 0.007 1 437 . 42 ILE HD1 H -0.047 0.007 1 438 . 42 ILE CA C 58.07 0.293 1 439 . 42 ILE CB C 37.12 0.293 1 440 . 42 ILE CG1 C 31.02 0.293 1 441 . 42 ILE CG2 C 11.34 0.293 1 442 . 42 ILE CD1 C 16.08 0.293 1 443 . 42 ILE N N 120.8 0.313 1 444 . 43 ILE H H 9 0.007 1 445 . 43 ILE HA H 4.75 0.007 1 446 . 43 ILE HB H 1.899 0.007 1 447 . 43 ILE HG12 H 1.112 0.007 1 448 . 43 ILE HG13 H 1.112 0.007 1 449 . 43 ILE HG2 H 0.608 0.007 1 450 . 43 ILE HD1 H 0.432 0.007 1 451 . 43 ILE CA C 57.55 0.293 1 452 . 43 ILE CB C 39.22 0.293 1 453 . 43 ILE CG1 C 24.45 0.293 1 454 . 43 ILE CG2 C 18.65 0.293 1 455 . 43 ILE CD1 C 11.27 0.293 1 456 . 43 ILE N N 129.6 0.313 1 457 . 44 SER H H 9.128 0.007 1 458 . 44 SER HA H 4.911 0.007 1 459 . 44 SER HB2 H 3.609 0.007 1 460 . 44 SER HB3 H 3.609 0.007 1 461 . 44 SER CA C 56.88 0.293 1 462 . 44 SER CB C 64.52 0.293 1 463 . 44 SER N N 122.6 0.313 1 464 . 45 ILE H H 8.144 0.007 1 465 . 45 ILE HA H 4.302 0.007 1 466 . 45 ILE HB H 1.749 0.007 1 467 . 45 ILE HG12 H 0.742 0.007 1 468 . 45 ILE HG13 H 0.742 0.007 1 469 . 45 ILE HG2 H 0.294 0.007 1 470 . 45 ILE HD1 H -0.05 0.007 1 471 . 45 ILE CA C 60.29 0.293 1 472 . 45 ILE CB C 37.11 0.293 1 473 . 45 ILE CG1 C 26.37 0.293 1 474 . 45 ILE CG2 C 11.23 0.293 1 475 . 45 ILE N N 125.9 0.313 1 476 . 46 LYS H H 8.275 0.007 1 477 . 46 LYS HA H 4.309 0.007 1 478 . 46 LYS HB2 H 1.514 0.007 1 479 . 46 LYS HB3 H 1.514 0.007 1 480 . 46 LYS HG2 H 1.168 0.007 1 481 . 46 LYS HG3 H 1.168 0.007 1 482 . 46 LYS HD2 H 1.373 0.007 1 483 . 46 LYS HD3 H 1.373 0.007 1 484 . 46 LYS HE2 H 2.563 0.007 1 485 . 46 LYS HE3 H 2.563 0.007 1 486 . 46 LYS CA C 54.68 0.293 1 487 . 46 LYS CB C 33.47 0.293 1 488 . 46 LYS CG C 25.3 0.293 1 489 . 46 LYS CD C 24.99 0.293 1 490 . 46 LYS CE C 42.49 0.293 1 491 . 46 LYS N N 127.3 0.313 1 492 . 47 GLY H H 7.766 0.007 1 493 . 47 GLY HA2 H 3.549 0.007 1 494 . 47 GLY HA3 H 3.549 0.007 1 495 . 47 GLY CA C 44.68 0.293 1 496 . 47 GLY N N 100.5 0.313 1 497 . 48 THR H H 7.708 0.007 1 498 . 48 THR HA H 4.66 0.007 1 499 . 48 THR HB H 3.785 0.007 1 500 . 48 THR HG2 H 1.291 0.007 1 501 . 48 THR CA C 66.42 0.293 1 502 . 48 THR CB C 67.82 0.293 1 503 . 48 THR CG2 C 21.5 0.293 1 504 . 48 THR N N 118.8 0.313 1 505 . 49 GLN H H 7.901 0.007 1 506 . 49 GLN HA H 4.326 0.007 1 507 . 49 GLN HB2 H 1.728 0.007 1 508 . 49 GLN HB3 H 1.728 0.007 1 509 . 49 GLN HG2 H 2 0.007 1 510 . 49 GLN HG3 H 2.38 0.007 1 511 . 49 GLN HE21 H 7.478 0.007 1 512 . 49 GLN HE22 H 6.748 0.007 1 513 . 49 GLN CA C 57.62 0.293 1 514 . 49 GLN CB C 33.7 0.293 1 515 . 49 GLN CG C 31.25 0.293 1 516 . 49 GLN N N 127.2 0.313 1 517 . 49 GLN NE2 N 112.8 0.313 1 518 . 50 SER H H 8.514 0.007 1 519 . 50 SER HA H 4.672 0.007 1 520 . 50 SER HB2 H 3.96 0.007 1 521 . 50 SER HB3 H 4.315 0.007 1 522 . 50 SER CA C 58.62 0.293 1 523 . 50 SER CB C 63.37 0.293 1 524 . 50 SER N N 129 0.313 1 525 . 51 ASN H H 7.993 0.007 1 526 . 51 ASN HA H 4.674 0.007 1 527 . 51 ASN HB2 H 2.61 0.007 1 528 . 51 ASN HB3 H 2.61 0.007 1 529 . 51 ASN HD21 H 6.736 0.007 1 530 . 51 ASN HD22 H 6.059 0.007 1 531 . 51 ASN CA C 52.49 0.293 1 532 . 51 ASN CB C 41.48 0.293 1 533 . 51 ASN N N 120.7 0.313 1 534 . 51 ASN ND2 N 112.6 0.313 1 535 . 52 HIS H H 9.341 0.007 1 536 . 52 HIS HA H 4.55 0.007 1 537 . 52 HIS HB2 H 2.66 0.007 1 538 . 52 HIS HB3 H 2.66 0.007 1 539 . 52 HIS HD2 H 6.904 0.007 2 540 . 52 HIS HE1 H 8.111 0.007 2 541 . 52 HIS CA C 55.75 0.293 1 542 . 52 HIS CB C 33.99 0.293 1 543 . 52 HIS N N 123.7 0.313 1 544 . 52 HIS ND1 N 115.9 0.313 2 545 . 52 HIS NE2 N 115.9 0.313 2 546 . 53 VAL H H 8.225 0.007 1 547 . 53 VAL HA H 4.309 0.007 1 548 . 53 VAL HB H 1.583 0.007 1 549 . 53 VAL HG1 H 0.391 0.007 2 550 . 53 VAL HG2 H 0.657 0.007 2 551 . 53 VAL CA C 61.09 0.293 1 552 . 53 VAL CB C 33.51 0.293 1 553 . 53 VAL CG1 C 21.53 0.293 2 554 . 53 VAL CG2 C 22.78 0.293 2 555 . 53 VAL N N 126.6 0.313 1 556 . 54 LEU H H 8.744 0.007 1 557 . 54 LEU HA H 4.778 0.007 1 558 . 54 LEU HB2 H 1.714 0.007 1 559 . 54 LEU HB3 H 1.714 0.007 1 560 . 54 LEU HG H 1.694 0.007 1 561 . 54 LEU HD1 H 0.865 0.007 2 562 . 54 LEU HD2 H 0.756 0.007 2 563 . 54 LEU CA C 52.44 0.293 1 564 . 54 LEU CB C 44.72 0.293 1 565 . 54 LEU CG C 22.47 0.293 1 566 . 54 LEU CD1 C 19.02 0.293 2 567 . 54 LEU CD2 C 24.34 0.293 2 568 . 54 LEU N N 124.1 0.313 1 569 . 55 PHE H H 9.444 0.007 1 570 . 55 PHE HA H 5.131 0.007 1 571 . 55 PHE HB2 H 3.216 0.007 1 572 . 55 PHE HB3 H 3.216 0.007 1 573 . 55 PHE HD1 H 7.144 0.007 1 574 . 55 PHE HD2 H 7.144 0.007 1 575 . 55 PHE HE1 H 7.153 0.007 1 576 . 55 PHE HE2 H 7.153 0.007 1 577 . 55 PHE HZ H 7.149 0.007 1 578 . 55 PHE CA C 54.98 0.293 1 579 . 55 PHE CB C 36.05 0.293 1 580 . 55 PHE N N 125 0.313 1 581 . 56 LEU H H 7.806 0.007 1 582 . 56 LEU HA H 4.114 0.007 1 583 . 56 LEU HB2 H 1.68 0.007 1 584 . 56 LEU HB3 H 1.68 0.007 1 585 . 56 LEU HG H 1.572 0.007 1 586 . 56 LEU HD1 H 0.668 0.007 1 587 . 56 LEU HD2 H 0.668 0.007 1 588 . 56 LEU CA C 59.01 0.293 1 589 . 56 LEU CB C 40.3 0.293 1 590 . 56 LEU CG C 28.01 0.293 1 591 . 56 LEU CD1 C 26.76 0.293 1 592 . 56 LEU CD2 C 26.76 0.293 1 593 . 56 LEU N N 124.6 0.313 1 594 . 57 SER H H 9.201 0.007 1 595 . 57 SER HA H 4.516 0.007 1 596 . 57 SER HB2 H 4.046 0.007 1 597 . 57 SER HB3 H 4.046 0.007 1 598 . 57 SER CA C 59.71 0.293 1 599 . 57 SER CB C 62.97 0.293 1 600 . 57 SER N N 112.2 0.313 1 601 . 58 SER H H 8.308 0.007 1 602 . 58 SER HA H 4.27 0.007 1 603 . 58 SER HB2 H 3.597 0.007 1 604 . 58 SER HB3 H 3.597 0.007 1 605 . 58 SER CA C 59.36 0.293 1 606 . 58 SER CB C 62.98 0.293 1 607 . 58 SER N N 117.3 0.313 1 608 . 59 TYR H H 7.337 0.007 1 609 . 59 TYR HA H 4.677 0.007 1 610 . 59 TYR HB2 H 3.049 0.007 1 611 . 59 TYR HB3 H 2.647 0.007 1 612 . 59 TYR HD1 H 7.04 0.007 1 613 . 59 TYR HD2 H 7.04 0.007 1 614 . 59 TYR HE1 H 6.609 0.007 1 615 . 59 TYR HE2 H 6.609 0.007 1 616 . 59 TYR CA C 57.33 0.293 1 617 . 59 TYR CB C 40.81 0.293 1 618 . 59 TYR N N 118.7 0.313 1 619 . 60 ASN H H 9.679 0.007 1 620 . 60 ASN HA H 4.883 0.007 1 621 . 60 ASN HB2 H 2.808 0.007 1 622 . 60 ASN HB3 H 2.808 0.007 1 623 . 60 ASN HD21 H 7.478 0.007 1 624 . 60 ASN HD22 H 6.748 0.007 1 625 . 60 ASN CA C 53.63 0.293 1 626 . 60 ASN CB C 40.7 0.293 1 627 . 60 ASN N N 118.8 0.313 1 628 . 60 ASN ND2 N 112.8 0.313 1 629 . 61 SER H H 7.773 0.007 1 630 . 61 SER HA H 4.483 0.007 1 631 . 61 SER HB2 H 4.138 0.007 1 632 . 61 SER HB3 H 3.811 0.007 1 633 . 61 SER CA C 56.51 0.293 1 634 . 61 SER CB C 65.74 0.293 1 635 . 61 SER N N 111.8 0.313 1 636 . 62 VAL H H 9.363 0.007 1 637 . 62 VAL HA H 3.784 0.007 1 638 . 62 VAL HB H 2.056 0.007 1 639 . 62 VAL HG1 H 0.955 0.007 1 640 . 62 VAL HG2 H 0.955 0.007 1 641 . 62 VAL CA C 64.46 0.293 1 642 . 62 VAL CB C 31.75 0.293 1 643 . 62 VAL CG1 C 21.28 0.293 1 644 . 62 VAL CG2 C 21.28 0.293 1 645 . 62 VAL N N 121 0.313 1 646 . 63 ASP H H 8.218 0.007 1 647 . 63 ASP HA H 4.081 0.007 1 648 . 63 ASP HB2 H 2.588 0.007 1 649 . 63 ASP HB3 H 2.588 0.007 1 650 . 63 ASP CA C 57.32 0.293 1 651 . 63 ASP CB C 40.62 0.293 1 652 . 63 ASP N N 122.6 0.313 1 653 . 64 GLU H H 7.425 0.007 1 654 . 64 GLU HA H 4 0.007 1 655 . 64 GLU HB2 H 2.043 0.007 1 656 . 64 GLU HB3 H 2.043 0.007 1 657 . 64 GLU HG2 H 2.471 0.007 1 658 . 64 GLU HG3 H 2.471 0.007 1 659 . 64 GLU CA C 59.03 0.293 1 660 . 64 GLU CB C 31.42 0.293 1 661 . 64 GLU CG C 37.21 0.293 1 662 . 64 GLU N N 117.6 0.313 1 663 . 65 ILE H H 6.683 0.007 1 664 . 65 ILE HA H 3.075 0.007 1 665 . 65 ILE HB H 1.643 0.007 1 666 . 65 ILE HG12 H 0.996 0.007 1 667 . 65 ILE HG13 H 0.996 0.007 1 668 . 65 ILE HG2 H 0.377 0.007 1 669 . 65 ILE HD1 H -0.479 0.007 1 670 . 65 ILE CA C 65.18 0.293 1 671 . 65 ILE CB C 37.86 0.293 1 672 . 65 ILE CG1 C 17.33 0.293 1 673 . 65 ILE CG2 C 14.84 0.293 1 674 . 65 ILE CD1 C 5.758 0.293 1 675 . 65 ILE N N 120.3 0.313 1 676 . 66 ARG H H 8.064 0.007 1 677 . 66 ARG HA H 3.577 0.007 1 678 . 66 ARG HB2 H 1.964 0.007 1 679 . 66 ARG HB3 H 1.964 0.007 1 680 . 66 ARG HG2 H 1.625 0.007 1 681 . 66 ARG HG3 H 1.625 0.007 1 682 . 66 ARG HD2 H 3.048 0.007 1 683 . 66 ARG HD3 H 3.048 0.007 1 684 . 66 ARG CA C 60.15 0.293 1 685 . 66 ARG CB C 29.72 0.293 1 686 . 66 ARG CG C 27.18 0.293 1 687 . 66 ARG CD C 43.71 0.293 1 688 . 66 ARG N N 119.5 0.313 1 689 . 67 LYS H H 7.965 0.007 1 690 . 67 LYS HA H 4.515 0.007 1 691 . 67 LYS HB2 H 1.771 0.007 1 692 . 67 LYS HB3 H 1.771 0.007 1 693 . 67 LYS HG2 H 1.355 0.007 1 694 . 67 LYS HG3 H 1.355 0.007 1 695 . 67 LYS HD2 H 1.586 0.007 1 696 . 67 LYS HD3 H 1.586 0.007 1 697 . 67 LYS HE2 H 2.869 0.007 1 698 . 67 LYS HE3 H 2.869 0.007 1 699 . 67 LYS CA C 59.64 0.293 1 700 . 67 LYS CB C 32.58 0.293 1 701 . 67 LYS CG C 21.67 0.293 1 702 . 67 LYS CD C 30.15 0.293 1 703 . 67 LYS N N 118 0.313 1 704 . 68 GLU H H 7.499 0.007 1 705 . 68 GLU HA H 3.679 0.007 1 706 . 68 GLU HB2 H 1.926 0.007 1 707 . 68 GLU HB3 H 1.926 0.007 1 708 . 68 GLU HG2 H 2.133 0.007 1 709 . 68 GLU HG3 H 2.133 0.007 1 710 . 68 GLU CA C 59.51 0.293 1 711 . 68 GLU CB C 29.64 0.293 1 712 . 68 GLU CG C 34.39 0.293 1 713 . 68 GLU N N 120.3 0.313 1 714 . 69 LEU H H 7.99 0.007 1 715 . 69 LEU HA H 3.927 0.007 1 716 . 69 LEU HB2 H 2.1 0.007 1 717 . 69 LEU HB3 H 2.1 0.007 1 718 . 69 LEU HG H 2.038 0.007 1 719 . 69 LEU HD1 H 1.053 0.007 1 720 . 69 LEU HD2 H 1.053 0.007 1 721 . 69 LEU CA C 57.02 0.293 1 722 . 69 LEU CB C 40.02 0.293 1 723 . 69 LEU CG C 24.38 0.293 1 724 . 69 LEU CD1 C 21.85 0.293 1 725 . 69 LEU CD2 C 21.85 0.293 1 726 . 69 LEU N N 120.3 0.313 1 727 . 70 GLU H H 8.454 0.007 1 728 . 70 GLU HA H 4.142 0.007 1 729 . 70 GLU HB2 H 2.061 0.007 1 730 . 70 GLU HB3 H 2.061 0.007 1 731 . 70 GLU HG2 H 2.142 0.007 1 732 . 70 GLU HG3 H 2.142 0.007 1 733 . 70 GLU CA C 59.86 0.293 1 734 . 70 GLU CB C 29.27 0.293 1 735 . 70 GLU CG C 37.4 0.293 1 736 . 70 GLU N N 121.6 0.313 1 737 . 71 GLU H H 8.201 0.007 1 738 . 71 GLU HA H 4.018 0.007 1 739 . 71 GLU HB2 H 2.215 0.007 1 740 . 71 GLU HB3 H 2.215 0.007 1 741 . 71 GLU HG2 H 2.389 0.007 1 742 . 71 GLU HG3 H 2.389 0.007 1 743 . 71 GLU CA C 59.08 0.293 1 744 . 71 GLU CB C 29.05 0.293 1 745 . 71 GLU CG C 37.16 0.293 1 746 . 71 GLU N N 121.9 0.313 1 747 . 72 ALA H H 7.284 0.007 1 748 . 72 ALA HA H 4.436 0.007 1 749 . 72 ALA HB H 1.413 0.007 1 750 . 72 ALA CA C 51.84 0.293 1 751 . 72 ALA CB C 18.49 0.293 1 752 . 72 ALA N N 120.6 0.313 1 753 . 73 GLY H H 7.874 0.007 1 754 . 73 GLY HA2 H 4.178 0.007 1 755 . 73 GLY HA3 H 3.674 0.007 1 756 . 73 GLY CA C 45.73 0.293 1 757 . 73 GLY N N 107.3 0.313 1 758 . 74 ALA H H 8.281 0.007 1 759 . 74 ALA HA H 5.037 0.007 1 760 . 74 ALA HB H 0.975 0.007 1 761 . 74 ALA CA C 50.17 0.293 1 762 . 74 ALA CB C 22.7 0.293 1 763 . 74 ALA N N 123.5 0.313 1 764 . 75 LYS H H 8.455 0.007 1 765 . 75 LYS HA H 4.436 0.007 1 766 . 75 LYS HB2 H 1.585 0.007 1 767 . 75 LYS HB3 H 1.585 0.007 1 768 . 75 LYS HG2 H 1.216 0.007 1 769 . 75 LYS HG3 H 1.216 0.007 1 770 . 75 LYS HD2 H 1.64 0.007 1 771 . 75 LYS HD3 H 1.64 0.007 1 772 . 75 LYS HE2 H 2.873 0.007 1 773 . 75 LYS HE3 H 2.873 0.007 1 774 . 75 LYS HZ H 7.72 0.007 1 775 . 75 LYS CA C 54.44 0.293 1 776 . 75 LYS CB C 34.52 0.293 1 777 . 75 LYS CG C 24.79 0.293 1 778 . 75 LYS CD C 28.53 0.293 1 779 . 75 LYS CE C 42.55 0.293 1 780 . 75 LYS N N 120.4 0.313 1 781 . 76 ILE H H 8.315 0.007 1 782 . 76 ILE HA H 4.643 0.007 1 783 . 76 ILE HB H 1.413 0.007 1 784 . 76 ILE HG12 H 0.985 0.007 1 785 . 76 ILE HG13 H 0.985 0.007 1 786 . 76 ILE HG2 H 0.78 0.007 1 787 . 76 ILE HD1 H 0.436 0.007 1 788 . 76 ILE CA C 58.95 0.293 1 789 . 76 ILE CB C 41.21 0.293 1 790 . 76 ILE CG1 C 23.96 0.293 1 791 . 76 ILE CG2 C 15.33 0.293 1 792 . 76 ILE CD1 C 14.71 0.293 1 793 . 76 ILE N N 123.1 0.313 1 794 . 77 ASN H H 8.44 0.007 1 795 . 77 ASN HA H 4.664 0.007 1 796 . 77 ASN HB2 H 2.849 0.007 1 797 . 77 ASN HB3 H 3.235 0.007 1 798 . 77 ASN HD21 H 6.699 0.007 1 799 . 77 ASN HD22 H 6.128 0.007 1 800 . 77 ASN CA C 52.36 0.293 1 801 . 77 ASN CB C 39.27 0.293 1 802 . 77 ASN N N 124.2 0.313 1 803 . 77 ASN ND2 N 112.6 0.313 1 804 . 78 HIS H H 8.175 0.007 1 805 . 78 HIS HA H 4.672 0.007 1 806 . 78 HIS HB2 H 2.66 0.007 1 807 . 78 HIS HB3 H 3.277 0.007 1 808 . 78 HIS HD2 H 6.873 0.007 2 809 . 78 HIS HE1 H 8.068 0.007 2 810 . 78 HIS CA C 64.63 0.293 1 811 . 78 HIS CB C 29.63 0.293 1 812 . 78 HIS N N 120.9 0.313 1 813 . 78 HIS ND1 N 115.7 0.313 2 814 . 78 HIS NE2 N 115.7 0.313 2 815 . 79 THR H H 7.926 0.007 1 816 . 79 THR HA H 4.43 0.007 1 817 . 79 THR HB H 3.602 0.007 1 818 . 79 THR HG2 H 1.051 0.007 1 819 . 79 THR CA C 58.06 0.293 1 820 . 79 THR CB C 64.29 0.293 1 821 . 79 THR CG2 C 21.5 0.293 1 822 . 79 THR N N 114.4 0.313 1 823 . 80 THR H H 7.853 0.007 1 824 . 80 THR HA H 4.294 0.007 1 825 . 80 THR HB H 3.674 0.007 1 826 . 80 THR HG2 H 1.014 0.007 1 827 . 80 THR CA C 64.15 0.293 1 828 . 80 THR CB C 70.15 0.293 1 829 . 80 THR CG2 C 21.4 0.293 1 830 . 80 THR N N 122.2 0.313 1 831 . 81 LEU H H 8.412 0.007 1 832 . 81 LEU HA H 4.315 0.007 1 833 . 81 LEU HB2 H 1.747 0.007 1 834 . 81 LEU HB3 H 1.747 0.007 1 835 . 81 LEU HG H 1.728 0.007 1 836 . 81 LEU HD1 H 0.866 0.007 1 837 . 81 LEU HD2 H 0.866 0.007 1 838 . 81 LEU CA C 56.72 0.293 1 839 . 81 LEU CB C 40.95 0.293 1 840 . 81 LEU CG C 24.35 0.293 1 841 . 81 LEU CD1 C 21.05 0.293 1 842 . 81 LEU CD2 C 21.05 0.293 1 843 . 81 LEU N N 122 0.313 1 844 . 82 LYS H H 7.873 0.007 1 845 . 82 LYS HA H 3.955 0.007 1 846 . 82 LYS HB2 H 1.784 0.007 1 847 . 82 LYS HB3 H 1.784 0.007 1 848 . 82 LYS HG2 H 1.359 0.007 1 849 . 82 LYS HG3 H 1.359 0.007 1 850 . 82 LYS HD2 H 1.742 0.007 1 851 . 82 LYS HD3 H 1.742 0.007 1 852 . 82 LYS HE2 H 2.927 0.007 1 853 . 82 LYS HE3 H 2.927 0.007 1 854 . 82 LYS HZ H 7.35 0.007 1 855 . 82 LYS CA C 58.23 0.293 1 856 . 82 LYS CB C 31.39 0.293 1 857 . 82 LYS CG C 24.38 0.293 1 858 . 82 LYS CD C 27.24 0.293 1 859 . 82 LYS CE C 42.14 0.293 1 860 . 82 LYS N N 117.9 0.313 1 861 . 83 ILE H H 7.466 0.007 1 862 . 83 ILE HA H 4.51 0.007 1 863 . 83 ILE HB H 1.94 0.007 1 864 . 83 ILE HG12 H 1.147 0.007 1 865 . 83 ILE HG13 H 1.147 0.007 1 866 . 83 ILE HG2 H 0.3 0.007 1 867 . 83 ILE HD1 H 0.769 0.007 1 868 . 83 ILE CA C 64.85 0.293 1 869 . 83 ILE CB C 38.13 0.293 1 870 . 83 ILE CG1 C 22.05 0.293 1 871 . 83 ILE CG2 C 17.39 0.293 1 872 . 83 ILE CD1 C 13.63 0.293 1 873 . 83 ILE N N 120.6 0.313 1 874 . 84 LEU H H 7.699 0.007 1 875 . 84 LEU HA H 3.952 0.007 1 876 . 84 LEU HB2 H 1.774 0.007 1 877 . 84 LEU HB3 H 1.774 0.007 1 878 . 84 LEU HG H 1.749 0.007 1 879 . 84 LEU HD1 H 0.833 0.007 1 880 . 84 LEU HD2 H 1.045 0.007 1 881 . 84 LEU CA C 58.22 0.293 1 882 . 84 LEU CB C 41.45 0.293 1 883 . 84 LEU CG C 26.45 0.293 1 884 . 84 LEU CD1 C 20.9 0.293 2 885 . 84 LEU CD2 C 20.46 0.293 2 886 . 84 LEU N N 118.9 0.313 1 887 . 85 GLU H H 8.358 0.007 1 888 . 85 GLU HA H 4.125 0.007 1 889 . 85 GLU HB2 H 2.132 0.007 1 890 . 85 GLU HB3 H 2.132 0.007 1 891 . 85 GLU HG2 H 2.445 0.007 1 892 . 85 GLU HG3 H 2.445 0.007 1 893 . 85 GLU CA C 59.57 0.293 1 894 . 85 GLU CB C 30.21 0.293 1 895 . 85 GLU CG C 37.39 0.293 1 896 . 85 GLU N N 119.1 0.313 1 897 . 86 GLY H H 7.46 0.007 1 898 . 86 GLY HA2 H 4.011 0.007 1 899 . 86 GLY HA3 H 3.858 0.007 1 900 . 86 GLY CA C 45.95 0.293 1 901 . 86 GLY N N 103.5 0.313 1 902 . 87 HIS H H 7.961 0.007 1 903 . 87 HIS HA H 4.278 0.007 1 904 . 87 HIS HB2 H 2.885 0.007 1 905 . 87 HIS HB3 H 2.885 0.007 1 906 . 87 HIS HD2 H 7.99 0.007 2 907 . 87 HIS HE1 H 6.813 0.007 2 908 . 87 HIS CA C 56.43 0.293 1 909 . 87 HIS CB C 30.16 0.293 1 910 . 87 HIS N N 118 0.313 1 911 . 87 HIS ND1 N 116.1 0.313 2 912 . 87 HIS NE2 N 116.1 0.313 2 913 . 88 LEU H H 7.07 0.007 1 914 . 88 LEU HA H 4.28 0.007 1 915 . 88 LEU HB2 H 1.666 0.007 1 916 . 88 LEU HB3 H 1.666 0.007 1 917 . 88 LEU HG H 1.585 0.007 1 918 . 88 LEU HD1 H 0.596 0.007 2 919 . 88 LEU HD2 H 0.345 0.007 2 920 . 88 LEU CA C 56.34 0.293 1 921 . 88 LEU CB C 42.62 0.293 1 922 . 88 LEU CG C 25.29 0.293 1 923 . 88 LEU CD1 C 21.41 0.293 2 924 . 88 LEU CD2 C 22.78 0.293 2 925 . 88 LEU N N 126.1 0.313 1 stop_ save_