data_5622 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and Functional Characterization of a Thioredoxin-like Protein from methanobacterium thermoautotrophicum (Delta H) ; _BMRB_accession_number 5622 _BMRB_flat_file_name bmr5622.str _Entry_type original _Submission_date 2002-12-11 _Accession_date 2002-12-11 _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 Amegbey Godwin Yao . 2 Monzavi Hassan . . 3 Habibi-Nazad Bahram . . 4 Bhattacharyya Sudeepa . . 5 Wishart David S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 474 "13C chemical shifts" 241 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-08 original author . stop_ _Original_release_date 2003-08-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Characterization of a Thioredoxin-like Protein (Mt0807) from Methanobacterium thermoautotrophicum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22718516 _PubMed_ID 12834352 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amegbey Godwin Y. . 2 Monzavi Hassan . . 3 Habibi-Nazhad Bahram . . 4 Bhattacharyya Sudeepa . . 5 Wishart David S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8001 _Page_last 8010 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_Mt0807 _Saveframe_category molecular_system _Mol_system_name 'Thioredoxin-like Protein from Methanobacterium Thermoautotrophicum' _Abbreviation_common Mt0807 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Mt0807 $Mt0807 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function Thioredoxin-like stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Mt0807 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Thioredoxin from M. thermoautotrophicum' _Abbreviation_common Mt0807 _Molecular_mass 9481 _Mol_thiol_state 'all free' loop_ _Biological_function 'catalyse redox reactions' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MVVNIEVFTSPTCPYCPMAI EVVDEAKKEFGDKIDVEKID IMVDREKAIEYGLMAVPAIA INGVVRFVGAPSREELFEAI NDEME ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 VAL 4 ASN 5 ILE 6 GLU 7 VAL 8 PHE 9 THR 10 SER 11 PRO 12 THR 13 CYS 14 PRO 15 TYR 16 CYS 17 PRO 18 MET 19 ALA 20 ILE 21 GLU 22 VAL 23 VAL 24 ASP 25 GLU 26 ALA 27 LYS 28 LYS 29 GLU 30 PHE 31 GLY 32 ASP 33 LYS 34 ILE 35 ASP 36 VAL 37 GLU 38 LYS 39 ILE 40 ASP 41 ILE 42 MET 43 VAL 44 ASP 45 ARG 46 GLU 47 LYS 48 ALA 49 ILE 50 GLU 51 TYR 52 GLY 53 LEU 54 MET 55 ALA 56 VAL 57 PRO 58 ALA 59 ILE 60 ALA 61 ILE 62 ASN 63 GLY 64 VAL 65 VAL 66 ARG 67 PHE 68 VAL 69 GLY 70 ALA 71 PRO 72 SER 73 ARG 74 GLU 75 GLU 76 LEU 77 PHE 78 GLU 79 ALA 80 ILE 81 ASN 82 ASP 83 GLU 84 MET 85 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1NHO "Structural And Functional Characterization Of A Thioredoxin-Like Protein From Methanobacterium Thermoautotrophicum" 100.00 85 100.00 100.00 9.49e-52 DBJ BAM69972 "thioredoxin [Methanothermobacter thermautotrophicus CaT2]" 100.00 85 100.00 100.00 9.49e-52 GB AAB85307 "thioredoxin [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 85 100.00 100.00 9.49e-52 REF NP_275946 "thioredoxin [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 85 100.00 100.00 9.49e-52 REF WP_010876442 "thioredoxin [Methanothermobacter thermautotrophicus]" 100.00 85 100.00 100.00 9.49e-52 SP O26898 "RecName: Full=Probable Thioredoxin; AltName: Full=Glutaredoxin-like protein [Methanothermobacter thermautotrophicus str. Delta " 100.00 85 100.00 100.00 9.49e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Mt0807 '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 $Mt0807 '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 $Mt0807 1 mM '[U-13C; U-15N]' NaH2PO4 50 mM . NaCl 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C _Details 'Varian INC.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details 'Varian Inova spectrometer equipped with 5mm tripple resonance and pulse gradient accessories.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-NOESY' _Sample_label $sample_1 save_ save_2D_1H-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-TOCSY' _Sample_label $sample_1 save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _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 HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH temperature 298 . K 'ionic strength' 0.15 . M 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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $entry_citation $entry_citation 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 '2D 1H-NOESY' '2D 1H-TOCSY' '1H-15N HSQC' '3D 1H-15N NOESY HSQC' '3D 1H-15N TOCSY-HSQC' HNCO HNCACB stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Mt0807 _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 H H 8.42 0.01 1 2 . 1 MET HA H 4.47 0.01 1 3 . 1 MET HB2 H 2.01 0.01 1 4 . 1 MET HB3 H 2.01 0.01 1 5 . 1 MET HG2 H 2.54 0.01 1 6 . 1 MET HG3 H 2.54 0.01 1 7 . 1 MET C C 175.51 0.15 1 8 . 1 MET CA C 55.78 0.15 1 9 . 1 MET CB C 33.04 0.15 1 10 . 1 MET N N 121.29 0.15 1 11 . 2 VAL H H 8.02 0.01 1 12 . 2 VAL HA H 4.17 0.01 1 13 . 2 VAL HB H 1.80 0.01 1 14 . 2 VAL HG1 H 0.86 0.01 1 15 . 2 VAL HG2 H 0.70 0.01 1 16 . 2 VAL C C 175.27 0.15 1 17 . 2 VAL CA C 61.32 0.15 1 18 . 2 VAL CB C 34.26 0.15 1 19 . 2 VAL N N 120.91 0.15 1 20 . 3 VAL H H 8.17 0.01 1 21 . 3 VAL HA H 4.18 0.01 1 22 . 3 VAL HB H 1.97 0.01 1 23 . 3 VAL HG1 H 0.90 0.01 1 24 . 3 VAL HG2 H 0.69 0.01 1 25 . 3 VAL C C 174.66 0.15 1 26 . 3 VAL CA C 62.41 0.15 1 27 . 3 VAL CB C 32.84 0.15 1 28 . 3 VAL N N 126.31 0.15 1 29 . 4 ASN H H 8.65 0.01 1 30 . 4 ASN HA H 5.06 0.01 1 31 . 4 ASN HB2 H 2.78 0.01 2 32 . 4 ASN HB3 H 2.38 0.01 2 33 . 4 ASN C C 174.39 0.15 1 34 . 4 ASN CA C 53.88 0.15 1 35 . 4 ASN CB C 40.50 0.15 1 36 . 4 ASN N N 127.08 0.15 1 37 . 5 ILE H H 9.34 0.01 1 38 . 5 ILE HA H 5.05 0.01 1 39 . 5 ILE HB H 1.95 0.01 1 40 . 5 ILE HG12 H 1.24 0.01 1 41 . 5 ILE HG13 H 1.10 0.01 1 42 . 5 ILE HG2 H 0.80 0.01 1 43 . 5 ILE HD1 H 0.73 0.01 1 44 . 5 ILE C C 174.82 0.15 1 45 . 5 ILE CA C 59.63 0.15 1 46 . 5 ILE CB C 39.32 0.15 1 47 . 5 ILE N N 127.08 0.15 1 48 . 6 GLU H H 9.06 0.01 1 49 . 6 GLU HA H 5.04 0.01 1 50 . 6 GLU HB2 H 2.06 0.01 1 51 . 6 GLU HB3 H 2.06 0.01 1 52 . 6 GLU HG2 H 1.45 0.01 1 53 . 6 GLU HG3 H 1.45 0.01 1 54 . 6 GLU C C 174.35 0.15 1 55 . 6 GLU CA C 54.29 0.15 1 56 . 6 GLU CB C 33.91 0.15 1 57 . 6 GLU N N 127.46 0.15 1 58 . 7 VAL H H 8.80 0.01 1 59 . 7 VAL HA H 4.94 0.01 1 60 . 7 VAL HB H 1.87 0.01 1 61 . 7 VAL HG1 H 0.84 0.01 1 62 . 7 VAL HG2 H 0.84 0.01 1 63 . 7 VAL C C 175.50 0.15 1 64 . 7 VAL CA C 59.64 0.15 1 65 . 7 VAL CB C 33.90 0.15 1 66 . 7 VAL N N 122.45 0.15 1 67 . 8 PHE H H 9.40 0.01 1 68 . 8 PHE HA H 5.42 0.01 1 69 . 8 PHE HB2 H 2.95 0.01 1 70 . 8 PHE HB3 H 2.81 0.01 1 71 . 8 PHE HD1 H 6.80 0.01 1 72 . 8 PHE HD2 H 6.80 0.01 1 73 . 8 PHE HE1 H 7.05 0.01 1 74 . 8 PHE HE2 H 7.05 0.01 1 75 . 8 PHE HZ H 6.87 0.01 1 76 . 8 PHE C C 174.04 0.15 1 77 . 8 PHE CA C 57.34 0.15 1 78 . 8 PHE CB C 40.94 0.15 1 79 . 8 PHE N N 126.69 0.15 1 80 . 9 THR H H 7.99 0.01 1 81 . 9 THR HA H 4.37 0.01 1 82 . 9 THR HB H 4.75 0.01 1 83 . 9 THR C C 172.01 0.15 1 84 . 9 THR CA C 59.58 0.15 1 85 . 9 THR CB C 68.44 0.15 1 86 . 9 THR N N 110.88 0.15 1 87 . 10 SER H H 7.61 0.01 1 88 . 10 SER HA H 5.12 0.01 1 89 . 10 SER HB2 H 3.71 0.01 2 90 . 10 SER HB3 H 3.46 0.01 2 91 . 10 SER CA C 56.78 0.15 1 92 . 10 SER CB C 65.25 0.15 1 93 . 10 SER N N 113.58 0.15 1 94 . 11 PRO HA H 4.80 0.01 1 95 . 11 PRO HB2 H 2.78 0.01 1 96 . 11 PRO HB3 H 1.93 0.01 1 97 . 11 PRO HG2 H 1.65 0.01 1 98 . 11 PRO HG3 H 1.65 0.01 1 99 . 11 PRO HD2 H 3.28 0.01 1 100 . 11 PRO HD3 H 3.14 0.01 1 101 . 11 PRO C C 176.30 0.15 1 102 . 11 PRO CA C 63.87 0.15 1 103 . 12 THR H H 8.23 0.01 1 104 . 12 THR HA H 4.41 0.01 1 105 . 12 THR HB H 3.82 0.01 1 106 . 12 THR HG2 H 1.62 0.01 1 107 . 12 THR C C 177.10 0.15 1 108 . 12 THR CA C 58.44 0.15 1 109 . 12 THR CB C 63.87 0.15 1 110 . 12 THR N N 115.12 0.15 1 111 . 13 CYS H H 8.10 0.01 1 112 . 13 CYS HA H 4.31 0.01 1 113 . 13 CYS HB2 H 3.87 0.01 1 114 . 13 CYS HB3 H 3.87 0.01 1 115 . 13 CYS CA C 57.02 0.15 1 116 . 13 CYS CB C 30.02 0.15 1 117 . 13 CYS N N 124.76 0.15 1 118 . 14 PRO C C 174.18 0.15 1 119 . 15 TYR H H 9.25 0.01 1 120 . 15 TYR HA H 4.99 0.01 1 121 . 15 TYR HB2 H 2.99 0.01 1 122 . 15 TYR HB3 H 2.99 0.01 1 123 . 15 TYR HD1 H 7.05 0.01 1 124 . 15 TYR HD2 H 7.05 0.01 1 125 . 15 TYR HE1 H 6.87 0.01 1 126 . 15 TYR HE2 H 6.87 0.01 1 127 . 15 TYR C C 177.89 0.15 1 128 . 15 TYR CA C 59.58 0.15 1 129 . 15 TYR CB C 40.91 0.15 1 130 . 15 TYR N N 112.04 0.15 1 131 . 16 CYS H H 7.47 0.01 1 132 . 16 CYS HA H 4.27 0.01 1 133 . 16 CYS HB2 H 2.43 0.01 2 134 . 16 CYS HB3 H 2.15 0.01 2 135 . 16 CYS CA C 56.09 0.15 1 136 . 16 CYS CB C 30.00 0.15 1 137 . 16 CYS N N 116.67 0.15 1 138 . 17 PRO HA H 4.52 0.01 1 139 . 17 PRO HB2 H 1.97 0.01 1 140 . 17 PRO HB3 H 1.97 0.01 1 141 . 17 PRO HG2 H 1.27 0.01 1 142 . 17 PRO HG3 H 1.27 0.01 1 143 . 17 PRO HD2 H 3.90 0.01 2 144 . 17 PRO HD3 H 3.77 0.01 2 145 . 17 PRO C C 176.70 0.15 1 146 . 17 PRO CA C 66.68 0.15 1 147 . 18 MET H H 7.54 0.01 1 148 . 18 MET HA H 4.29 0.01 1 149 . 18 MET HB2 H 2.37 0.01 2 150 . 18 MET HB3 H 2.16 0.01 2 151 . 18 MET HG2 H 2.71 0.01 2 152 . 18 MET HG3 H 2.65 0.01 2 153 . 18 MET HE H 1.14 0.01 1 154 . 18 MET C C 178.45 0.15 1 155 . 18 MET CA C 59.27 0.15 1 156 . 18 MET CB C 32.39 0.15 1 157 . 18 MET N N 115.89 0.15 1 158 . 19 ALA H H 7.72 0.01 1 159 . 19 ALA HA H 4.10 0.01 1 160 . 19 ALA HB H 1.40 0.01 1 161 . 19 ALA C C 177.88 0.15 1 162 . 19 ALA CA C 54.89 0.15 1 163 . 19 ALA CB C 18.11 0.15 1 164 . 19 ALA N N 122.06 0.15 1 165 . 20 ILE H H 8.10 0.01 1 166 . 20 ILE HA H 3.49 0.01 1 167 . 20 ILE HB H 1.97 0.01 1 168 . 20 ILE HG12 H 0.84 0.01 1 169 . 20 ILE HG13 H 0.84 0.01 1 170 . 20 ILE HG2 H 0.74 0.01 1 171 . 20 ILE C C 179.42 0.15 1 172 . 20 ILE CA C 63.85 0.15 1 173 . 20 ILE CB C 36.74 0.15 1 174 . 20 ILE N N 116.67 0.15 1 175 . 21 GLU H H 8.08 0.01 1 176 . 21 GLU HA H 4.12 0.01 1 177 . 21 GLU HB2 H 2.16 0.01 1 178 . 21 GLU HB3 H 2.16 0.01 1 179 . 21 GLU HG2 H 2.43 0.01 1 180 . 21 GLU HG3 H 2.30 0.01 1 181 . 21 GLU C C 179.51 0.15 1 182 . 21 GLU CA C 59.91 0.15 1 183 . 21 GLU CB C 29.36 0.15 1 184 . 21 GLU N N 118.59 0.15 1 185 . 22 VAL H H 7.65 0.01 1 186 . 22 VAL HA H 4.03 0.01 1 187 . 22 VAL HB H 2.11 0.01 1 188 . 22 VAL HG1 H 1.03 0.01 1 189 . 22 VAL HG2 H 1.03 0.01 1 190 . 22 VAL C C 177.80 0.15 1 191 . 22 VAL CA C 65.56 0.15 1 192 . 22 VAL CB C 31.77 0.15 1 193 . 22 VAL N N 116.28 0.15 1 194 . 23 VAL H H 7.75 0.01 1 195 . 23 VAL HA H 3.71 0.01 1 196 . 23 VAL HB H 2.21 0.01 1 197 . 23 VAL HG1 H 0.79 0.01 2 198 . 23 VAL HG2 H 0.89 0.01 2 199 . 23 VAL C C 177.88 0.15 1 200 . 23 VAL CA C 66.76 0.15 1 201 . 23 VAL CB C 30.93 0.15 1 202 . 23 VAL N N 122.06 0.15 1 203 . 24 ASP H H 8.82 0.01 1 204 . 24 ASP HA H 4.52 0.01 1 205 . 24 ASP HB2 H 2.93 0.01 2 206 . 24 ASP HB3 H 2.57 0.01 2 207 . 24 ASP C C 180.61 0.15 1 208 . 24 ASP CA C 57.64 0.15 1 209 . 24 ASP CB C 39.35 0.15 1 210 . 24 ASP N N 123.22 0.15 1 211 . 25 GLU H H 8.26 0.01 1 212 . 25 GLU HA H 4.15 0.01 1 213 . 25 GLU HB2 H 2.26 0.01 1 214 . 25 GLU HB3 H 1.59 0.01 1 215 . 25 GLU HG2 H 2.56 0.01 1 216 . 25 GLU HG3 H 2.56 0.01 1 217 . 25 GLU C C 179.93 0.15 1 218 . 25 GLU CA C 59.88 0.15 1 219 . 25 GLU CB C 28.78 0.15 1 220 . 25 GLU N N 121.68 0.15 1 221 . 26 ALA H H 8.38 0.01 1 222 . 26 ALA HA H 4.10 0.01 1 223 . 26 ALA HB H 1.51 0.01 1 224 . 26 ALA C C 179.00 0.15 1 225 . 26 ALA CA C 55.01 0.15 1 226 . 26 ALA CB C 16.79 0.15 1 227 . 26 ALA N N 123.22 0.15 1 228 . 27 LYS H H 8.66 0.01 1 229 . 27 LYS HA H 4.09 0.01 1 230 . 27 LYS HB2 H 1.92 0.01 1 231 . 27 LYS HB3 H 1.68 0.01 1 232 . 27 LYS HG2 H 1.10 0.01 1 233 . 27 LYS HG3 H 1.10 0.01 1 234 . 27 LYS HD2 H 1.42 0.01 1 235 . 27 LYS HD3 H 1.42 0.01 1 236 . 27 LYS HE2 H 2.29 0.01 1 237 . 27 LYS HE3 H 2.29 0.01 1 238 . 27 LYS HZ H 7.27 0.01 1 239 . 27 LYS C C 175.38 0.15 1 240 . 27 LYS CA C 58.35 0.15 1 241 . 27 LYS CB C 31.50 0.15 1 242 . 27 LYS N N 120.91 0.15 1 243 . 28 LYS H H 7.81 0.01 1 244 . 28 LYS HA H 4.02 0.01 1 245 . 28 LYS HB2 H 1.73 0.01 1 246 . 28 LYS HB3 H 1.58 0.01 1 247 . 28 LYS HG2 H 1.27 0.01 1 248 . 28 LYS HG3 H 1.27 0.01 1 249 . 28 LYS HD2 H 1.42 0.01 1 250 . 28 LYS HD3 H 1.42 0.01 1 251 . 28 LYS HE2 H 2.00 0.01 1 252 . 28 LYS HE3 H 2.00 0.01 1 253 . 28 LYS HZ H 7.52 0.01 1 254 . 28 LYS C C 177.87 0.15 1 255 . 28 LYS CA C 59.44 0.15 1 256 . 28 LYS CB C 32.30 0.15 1 257 . 28 LYS N N 120.14 0.15 1 258 . 29 GLU H H 7.61 0.01 1 259 . 29 GLU HA H 4.01 0.01 1 260 . 29 GLU HB2 H 1.42 0.01 1 261 . 29 GLU HB3 H 1.26 0.01 1 262 . 29 GLU HG2 H 1.74 0.01 1 263 . 29 GLU HG3 H 1.74 0.01 1 264 . 29 GLU C C 177.72 0.15 1 265 . 29 GLU CA C 58.29 0.15 1 266 . 29 GLU CB C 30.14 0.15 1 267 . 29 GLU N N 118.21 0.15 1 268 . 30 PHE H H 8.77 0.01 1 269 . 30 PHE HA H 4.38 0.01 1 270 . 30 PHE HB2 H 2.98 0.01 1 271 . 30 PHE HB3 H 2.63 0.01 1 272 . 30 PHE HD1 H 6.69 0.01 1 273 . 30 PHE HD2 H 6.69 0.01 1 274 . 30 PHE HE1 H 7.20 0.01 1 275 . 30 PHE HE2 H 7.20 0.01 1 276 . 30 PHE HZ H 6.97 0.01 1 277 . 30 PHE C C 173.58 0.15 1 278 . 30 PHE CA C 59.39 0.15 1 279 . 30 PHE CB C 40.74 0.15 1 280 . 30 PHE N N 113.58 0.15 1 281 . 31 GLY H H 8.30 0.01 1 282 . 31 GLY HA2 H 3.93 0.01 2 283 . 31 GLY HA3 H 3.31 0.01 2 284 . 31 GLY C C 175.63 0.15 1 285 . 31 GLY CA C 47.39 0.15 1 286 . 31 GLY N N 111.63 0.15 1 287 . 32 ASP H H 8.85 0.01 1 288 . 32 ASP HA H 4.51 0.01 1 289 . 32 ASP HB2 H 2.80 0.01 2 290 . 32 ASP HB3 H 2.35 0.01 2 291 . 32 ASP C C 176.73 0.15 1 292 . 32 ASP CA C 55.29 0.15 1 293 . 32 ASP CB C 39.98 0.15 1 294 . 32 ASP N N 125.53 0.15 1 295 . 33 LYS H H 7.92 0.01 1 296 . 33 LYS HA H 4.28 0.01 1 297 . 33 LYS HB2 H 2.11 0.01 2 298 . 33 LYS HB3 H 1.91 0.01 2 299 . 33 LYS HG2 H 1.52 0.01 1 300 . 33 LYS HG3 H 1.52 0.01 1 301 . 33 LYS HD2 H 1.72 0.01 2 302 . 33 LYS HD3 H 1.73 0.01 2 303 . 33 LYS HE2 H 2.58 0.01 1 304 . 33 LYS HE3 H 2.58 0.01 1 305 . 33 LYS HZ H 7.49 0.01 1 306 . 33 LYS C C 176.56 0.15 1 307 . 33 LYS CA C 57.98 0.15 1 308 . 33 LYS CB C 33.39 0.15 1 309 . 33 LYS N N 117.44 0.15 1 310 . 34 ILE H H 7.60 0.01 1 311 . 34 ILE HA H 5.34 0.01 1 312 . 34 ILE HB H 1.68 0.01 1 313 . 34 ILE HG12 H 1.80 0.01 1 314 . 34 ILE HG13 H 1.80 0.01 1 315 . 34 ILE HD1 H 0.48 0.01 1 316 . 34 ILE C C 176.87 0.15 1 317 . 34 ILE CA C 58.27 0.15 1 318 . 34 ILE CB C 41.51 0.15 1 319 . 34 ILE N N 108.18 0.15 1 320 . 35 ASP H H 8.52 0.01 1 321 . 35 ASP HA H 4.95 0.01 1 322 . 35 ASP HB2 H 2.69 0.01 2 323 . 35 ASP HB3 H 2.37 0.01 2 324 . 35 ASP C C 174.43 0.15 1 325 . 35 ASP CA C 52.90 0.15 1 326 . 35 ASP CB C 44.12 0.15 1 327 . 35 ASP N N 122.06 0.15 1 328 . 36 VAL H H 8.55 0.01 1 329 . 36 VAL HA H 4.76 0.01 1 330 . 36 VAL HB H 1.91 0.01 1 331 . 36 VAL HG1 H 0.86 0.01 1 332 . 36 VAL HG2 H 0.70 0.01 1 333 . 36 VAL C C 174.98 0.15 1 334 . 36 VAL CA C 61.32 0.15 1 335 . 36 VAL CB C 33.96 0.15 1 336 . 36 VAL N N 123.99 0.15 1 337 . 37 GLU H H 8.91 0.01 1 338 . 37 GLU HA H 4.60 0.01 1 339 . 37 GLU HB2 H 1.91 0.01 2 340 . 37 GLU HB3 H 1.80 0.01 2 341 . 37 GLU HG2 H 2.21 0.01 2 342 . 37 GLU HG3 H 2.13 0.01 2 343 . 37 GLU C C 174.13 0.15 1 344 . 37 GLU CA C 54.76 0.15 1 345 . 37 GLU CB C 32.48 0.15 1 346 . 37 GLU N N 129.01 0.15 1 347 . 38 LYS H H 8.63 0.01 1 348 . 38 LYS HA H 4.79 0.01 1 349 . 38 LYS HB2 H 1.72 0.01 2 350 . 38 LYS HB3 H 1.61 0.01 2 351 . 38 LYS HG2 H 0.95 0.01 1 352 . 38 LYS HG3 H 0.95 0.01 1 353 . 38 LYS HD2 H 1.24 0.01 1 354 . 38 LYS HD3 H 1.24 0.01 1 355 . 38 LYS HE2 H 3.28 0.01 2 356 . 38 LYS HE3 H 3.14 0.01 2 357 . 38 LYS HZ H 7.75 0.01 1 358 . 38 LYS C C 175.57 0.15 1 359 . 38 LYS CA C 55.42 0.15 1 360 . 38 LYS CB C 32.73 0.15 1 361 . 38 LYS N N 125.92 0.15 1 362 . 39 ILE H H 9.17 0.01 1 363 . 39 ILE HA H 4.14 0.01 1 364 . 39 ILE HB H 1.25 0.01 1 365 . 39 ILE HG12 H 0.93 0.01 1 366 . 39 ILE HG13 H 0.93 0.01 1 367 . 39 ILE HD1 H 0.87 0.01 1 368 . 39 ILE C C 173.76 0.15 1 369 . 39 ILE CA C 60.90 0.15 1 370 . 39 ILE CB C 40.94 0.15 1 371 . 39 ILE N N 127.85 0.15 1 372 . 40 ASP H H 8.84 0.01 1 373 . 40 ASP HA H 4.99 0.01 1 374 . 40 ASP HB2 H 2.86 0.01 2 375 . 40 ASP HB3 H 2.34 0.01 2 376 . 40 ASP C C 178.69 0.15 1 377 . 40 ASP CA C 52.11 0.15 1 378 . 40 ASP CB C 41.80 0.15 1 379 . 40 ASP N N 128.62 0.15 1 380 . 41 ILE H H 9.02 0.01 1 381 . 41 ILE HA H 3.86 0.01 1 382 . 41 ILE HB H 1.87 0.01 1 383 . 41 ILE HG12 H 1.68 0.01 2 384 . 41 ILE HG13 H 1.14 0.01 2 385 . 41 ILE HG2 H 0.79 0.01 1 386 . 41 ILE HD1 H 0.63 0.01 1 387 . 41 ILE C C 176.68 0.15 1 388 . 41 ILE CA C 63.60 0.15 1 389 . 41 ILE CB C 38.15 0.15 1 390 . 41 ILE N N 121.29 0.15 1 391 . 42 MET H H 9.21 0.01 1 392 . 42 MET HA H 4.57 0.01 1 393 . 42 MET HB2 H 2.54 0.01 2 394 . 42 MET HB3 H 2.25 0.01 2 395 . 42 MET HG2 H 2.78 0.01 1 396 . 42 MET HG3 H 2.78 0.01 1 397 . 42 MET HE H 2.14 0.01 1 398 . 42 MET C C 177.82 0.15 1 399 . 42 MET CA C 55.61 0.15 1 400 . 42 MET CB C 30.58 0.15 1 401 . 42 MET N N 118.59 0.15 1 402 . 43 VAL H H 7.71 0.01 1 403 . 43 VAL HA H 4.05 0.01 1 404 . 43 VAL HB H 2.18 0.01 1 405 . 43 VAL HG1 H 0.96 0.01 1 406 . 43 VAL HG2 H 0.96 0.01 1 407 . 43 VAL C C 176.01 0.15 1 408 . 43 VAL CA C 63.75 0.15 1 409 . 43 VAL CB C 33.51 0.15 1 410 . 43 VAL N N 118.98 0.15 1 411 . 44 ASP H H 8.28 0.01 1 412 . 44 ASP HA H 4.97 0.01 1 413 . 44 ASP HB2 H 2.84 0.01 2 414 . 44 ASP HB3 H 2.45 0.01 2 415 . 44 ASP C C 175.13 0.15 1 416 . 44 ASP CA C 53.26 0.15 1 417 . 44 ASP CB C 41.61 0.15 1 418 . 44 ASP N N 121.68 0.15 1 419 . 45 ARG H H 8.19 0.01 1 420 . 45 ARG HA H 4.34 0.01 1 421 . 45 ARG HB2 H 1.96 0.01 2 422 . 45 ARG HB3 H 1.83 0.01 2 423 . 45 ARG HG2 H 1.64 0.0 1 424 . 45 ARG HG3 H 1.64 0.01 1 425 . 45 ARG HD2 H 3.24 0.01 1 426 . 45 ARG HD3 H 3.24 0.01 1 427 . 45 ARG C C 178.08 0.15 1 428 . 45 ARG CA C 57.15 0.15 1 429 . 45 ARG CB C 31.07 0.15 1 430 . 45 ARG N N 121.29 0.15 1 431 . 46 GLU H H 8.44 0.15 1 432 . 46 GLU HA H 3.94 0.01 1 433 . 46 GLU HB2 H 2.08 0.01 2 434 . 46 GLU HB3 H 1.95 0.01 2 435 . 46 GLU HG2 H 2.36 0.01 1 436 . 46 GLU HG3 H 2.12 0.01 1 437 . 46 GLU C C 179.23 0.15 1 438 . 46 GLU CA C 60.57 0.15 1 439 . 46 GLU CB C 29.22 0.15 1 440 . 46 GLU N N 118.21 0.15 1 441 . 47 LYS H H 8.38 0.01 1 442 . 47 LYS HA H 3.99 0.01 1 443 . 47 LYS HB2 H 1.90 0.01 2 444 . 47 LYS HB3 H 1.65 0.01 2 445 . 47 LYS HG2 H 1.02 0.01 1 446 . 47 LYS HG3 H 1.02 0.01 1 447 . 47 LYS HD2 H 1.38 0.01 1 448 . 47 LYS HD3 H 1.38 0.01 1 449 . 47 LYS HZ H 7.50 0.01 1 450 . 47 LYS C C 177.70 0.15 1 451 . 47 LYS CA C 58.17 0.15 1 452 . 47 LYS CB C 31.91 0.15 1 453 . 47 LYS N N 119.36 0.15 1 454 . 48 ALA H H 7.91 0.01 1 455 . 48 ALA HA H 3.62 0.01 1 456 . 48 ALA HB H 1.41 0.01 1 457 . 48 ALA C C 179.95 0.15 1 458 . 48 ALA CA C 55.19 0.15 1 459 . 48 ALA CB C 17.83 0.15 1 460 . 48 ALA N N 120.52 0.15 1 461 . 49 ILE H H 7.99 0.01 1 462 . 49 ILE HA H 3.80 0.01 1 463 . 49 ILE HB H 1.92 0.01 1 464 . 49 ILE HG12 H 0.86 0.01 1 465 . 49 ILE HG13 H 0.86 0.01 1 466 . 49 ILE C C 175.13 0.15 1 467 . 49 ILE CA C 64.28 0.15 1 468 . 49 ILE CB C 37.91 0.15 1 469 . 49 ILE N N 117.82 0.15 1 470 . 50 GLU H H 8.00 0.01 1 471 . 50 GLU HA H 3.93 0.01 1 472 . 50 GLU HB2 H 2.04 0.01 2 473 . 50 GLU HB3 H 1.90 0.01 2 474 . 50 GLU HG2 H 2.26 0.01 1 475 . 50 GLU HG3 H 2.26 0.01 1 476 . 50 GLU C C 178.83 0.15 1 477 . 50 GLU CA C 59.44 0.15 1 478 . 50 GLU CB C 29.27 0.15 1 479 . 50 GLU N N 122.84 0.15 1 480 . 51 TYR H H 7.97 0.01 1 481 . 51 TYR HA H 4.61 0.01 1 482 . 51 TYR HB2 H 2.97 0.01 2 483 . 51 TYR HB3 H 2.54 0.01 2 484 . 51 TYR HD1 H 6.81 0.01 1 485 . 51 TYR HD2 H 6.81 0.01 1 486 . 51 TYR C C 176.68 0.15 1 487 . 51 TYR CA C 56.80 0.15 1 488 . 51 TYR CB C 38.43 0.15 1 489 . 51 TYR N N 115.12 0.15 1 490 . 52 GLY H H 7.93 0.01 1 491 . 52 GLY HA2 H 3.29 0.01 2 492 . 52 GLY HA3 H 3.85 0.01 2 493 . 52 GLY C C 175.20 0.15 1 494 . 52 GLY CA C 46.47 0.15 1 495 . 52 GLY N N 110.50 0.15 1 496 . 53 LEU H H 7.79 0.01 1 497 . 53 LEU HA H 4.01 0.01 1 498 . 53 LEU HB2 H 1.50 0.01 1 499 . 53 LEU HB3 H 1.50 0.01 1 500 . 53 LEU HG H 1.45 0.01 1 501 . 53 LEU HD1 H 1.25 0.01 1 502 . 53 LEU HD2 H 1.25 0.01 1 503 . 53 LEU C C 176.84 0.15 1 504 . 53 LEU CA C 55.50 0.15 1 505 . 53 LEU CB C 42.64 0.15 1 506 . 53 LEU N N 117.44 0.15 1 507 . 54 MET H H 8.38 0.01 1 508 . 54 MET HA H 4.59 0.01 1 509 . 54 MET HB2 H 2.47 0.01 1 510 . 54 MET HB3 H 2.47 0.01 1 511 . 54 MET HG2 H 1.98 0.01 1 512 . 54 MET C C 174.87 0.15 1 513 . 54 MET CA C 59.61 0.15 1 514 . 54 MET CB C 32.80 0.15 1 515 . 54 MET N N 122.06 0.15 1 516 . 55 ALA H H 7.57 0.01 1 517 . 55 ALA HA H 4.55 0.01 1 518 . 55 ALA HB H 1.25 0.01 1 519 . 55 ALA C C 174.38 0.15 1 520 . 55 ALA CA C 51.49 0.15 1 521 . 55 ALA CB C 21.91 0.15 1 522 . 55 ALA N N 121.68 0.15 1 523 . 56 VAL H H 7.69 0.01 1 524 . 56 VAL HA H 4.43 0.01 1 525 . 56 VAL HB H 2.30 0.01 1 526 . 56 VAL HG1 H 0.93 0.01 1 527 . 56 VAL HG2 H 0.79 0.01 1 528 . 56 VAL CA C 57.95 0.15 1 529 . 56 VAL CB C 33.87 0.15 1 530 . 56 VAL N N 107.41 0.15 1 531 . 57 PRO HA H 4.60 0.01 1 532 . 57 PRO HB2 H 1.91 0.01 1 533 . 57 PRO HB3 H 1.91 0.01 1 534 . 57 PRO HG2 H 1.80 0.01 1 535 . 57 PRO HD2 H 3.14 0.01 2 536 . 57 PRO HD3 H 2.99 0.01 2 537 . 57 PRO C C 174.77 0.15 1 538 . 57 PRO CA C 61.57 0.15 1 539 . 57 PRO CB C 35.24 0.15 1 540 . 58 ALA H H 8.21 0.01 1 541 . 58 ALA HA H 5.39 0.01 1 542 . 58 ALA HB H 1.61 0.01 1 543 . 58 ALA C C 175.83 0.01 1 544 . 58 ALA CA C 51.26 0.15 1 545 . 58 ALA CB C 23.87 0.15 1 546 . 58 ALA N N 119.75 0.15 1 547 . 59 ILE H H 9.42 0.01 1 548 . 59 ILE HA H 5.44 0.01 1 549 . 59 ILE HB H 1.98 0.01 1 550 . 59 ILE HG12 H 1.05 0.01 1 551 . 59 ILE HG13 H 1.05 0.01 1 552 . 59 ILE HD1 H 0.95 0.01 1 553 . 59 ILE C C 176.11 0.15 1 554 . 59 ILE CA C 60.19 0.15 1 555 . 59 ILE CB C 42.64 0.15 1 556 . 59 ILE N N 120.14 0.15 1 557 . 60 ALA H H 9.95 0.01 1 558 . 60 ALA HA H 5.41 0.01 1 559 . 60 ALA HB H 1.28 0.01 1 560 . 60 ALA C C 175.87 0.15 1 561 . 60 ALA CA C 50.01 0.15 1 562 . 60 ALA CB C 21.78 0.15 1 563 . 60 ALA N N 131.63 0.15 1 564 . 61 ILE H H 8.66 0.01 1 565 . 61 ILE HA H 4.09 0.01 1 566 . 61 ILE HB H 1.71 0.01 1 567 . 61 ILE HG12 H 1.45 0.01 2 568 . 61 ILE HG13 H 1.14 0.01 2 569 . 61 ILE HG2 H 0.80 0.01 1 570 . 61 ILE HD1 H 0.65 0.01 1 571 . 61 ILE C C 171.97 0.15 1 572 . 61 ILE CA C 59.99 0.15 1 573 . 61 ILE CB C 39.89 0.15 1 574 . 61 ILE N N 120.52 0.15 1 575 . 62 ASN H H 9.98 0.01 1 576 . 62 ASN HA H 4.63 0.01 1 577 . 62 ASN HB2 H 3.21 0.01 1 578 . 62 ASN HB3 H 2.64 0.01 1 579 . 62 ASN HD21 H 7.60 0.01 1 580 . 62 ASN HD22 H 7.16 0.01 1 581 . 62 ASN C C 172.78 0.15 1 582 . 62 ASN CA C 53.92 0.15 1 583 . 62 ASN CB C 37.06 0.15 1 584 . 62 ASN N N 127.85 0.15 1 585 . 63 GLY H H 9.39 0.15 1 586 . 63 GLY HA2 H 4.00 0.01 1 587 . 63 GLY HA3 H 4.05 0.01 1 588 . 63 GLY C C 173.65 0.15 1 589 . 63 GLY CA C 45.52 0.15 1 590 . 63 GLY N N 127.46 0.15 1 591 . 64 VAL H H 7.33 0.01 1 592 . 64 VAL HA H 4.12 0.01 1 593 . 64 VAL HB H 1.90 0.01 1 594 . 64 VAL HG1 H 0.88 0.01 1 595 . 64 VAL HG2 H 0.79 0.01 1 596 . 64 VAL C C 176.15 0.15 1 597 . 64 VAL CA C 60.67 0.15 1 598 . 64 VAL CB C 35.05 0.15 1 599 . 64 VAL N N 118.59 0.15 1 600 . 65 VAL H H 9.03 0.01 1 601 . 65 VAL HA H 4.31 0.01 1 602 . 65 VAL HB H 1.89 0.01 1 603 . 65 VAL HG1 H 0.84 0.01 1 604 . 65 VAL HG2 H 0.80 0.01 1 605 . 65 VAL C C 175.15 0.15 1 606 . 65 VAL CA C 65.60 0.15 1 607 . 65 VAL CB C 30.66 0.15 1 608 . 65 VAL N N 127.85 0.15 1 609 . 66 ARG H H 8.69 0.01 1 610 . 66 ARG HA H 4.34 0.01 1 611 . 66 ARG HB2 H 1.25 0.01 1 612 . 66 ARG HB3 H 1.25 0.01 1 613 . 66 ARG HG2 H 1.12 0.01 1 614 . 66 ARG HG3 H 1.12 0.01 1 615 . 66 ARG HE H 7.17 0.01 1 616 . 66 ARG C C 175.02 0.15 1 617 . 66 ARG CA C 53.96 0.15 1 618 . 66 ARG CB C 32.53 0.15 1 619 . 66 ARG N N 128.23 0.15 1 620 . 67 PHE H H 7.76 0.01 1 621 . 67 PHE HA H 5.04 0.01 1 622 . 67 PHE HB2 H 3.23 0.01 1 623 . 67 PHE HB3 H 2.58 0.01 1 624 . 67 PHE HD1 H 7.04 0.01 1 625 . 67 PHE HD2 H 7.04 0.01 1 626 . 67 PHE HE1 H 7.18 0.01 1 627 . 67 PHE HE2 H 7.18 0.01 1 628 . 67 PHE HZ H 7.04 0.01 1 629 . 67 PHE C C 174.97 0.15 1 630 . 67 PHE CA C 56.82 0.15 1 631 . 67 PHE CB C 42.69 0.15 1 632 . 67 PHE N N 114.35 0.15 1 633 . 68 VAL H H 8.69 0.01 1 634 . 68 VAL HA H 4.49 0.01 1 635 . 68 VAL HB H 1.97 0.01 1 636 . 68 VAL HG1 H 0.83 0.01 1 637 . 68 VAL HG2 H 0.76 0.01 1 638 . 68 VAL C C 176.20 0.15 1 639 . 68 VAL CA C 62.87 0.15 1 640 . 68 VAL CB C 32.25 0.15 1 641 . 68 VAL N N 123.61 0.15 1 642 . 69 GLY H H 8.21 0.01 1 643 . 69 GLY HA2 H 4.32 0.01 2 644 . 69 GLY HA3 H 3.82 0.01 2 645 . 69 GLY C C 174.35 0.15 1 646 . 69 GLY CA C 43.75 0.15 1 647 . 69 GLY N N 114.35 0.15 1 648 . 70 ALA H H 8.78 0.01 1 649 . 70 ALA HA H 4.48 0.01 1 650 . 70 ALA HB H 1.42 0.01 1 651 . 70 ALA CA C 49.94 0.15 1 652 . 70 ALA CB C 22.67 0.15 1 653 . 70 ALA N N 121.29 0.15 1 654 . 71 PRO HA H 4.00 0.01 1 655 . 71 PRO HB2 H 1.90 0.01 1 656 . 71 PRO HB3 H 1.90 0.01 1 657 . 71 PRO HG2 H 1.47 0.01 1 658 . 71 PRO HG3 H 1.47 0.01 1 659 . 71 PRO HD2 H 3.77 0.01 1 660 . 71 PRO HD3 H 3.24 0.01 1 661 . 71 PRO C C 175.56 0.15 1 662 . 71 PRO CA C 61.49 0.15 1 663 . 71 PRO CB C 31.31 0.15 1 664 . 72 SER H H 8.61 0.01 1 665 . 72 SER HA H 4.36 0.01 1 666 . 72 SER HB2 H 3.96 0.01 1 667 . 72 SER HB3 H 3.57 0.01 1 668 . 72 SER C C 174.98 0.15 1 669 . 72 SER CA C 57.05 0.15 1 670 . 72 SER CB C 65.13 0.15 1 671 . 72 SER N N 113.97 0.15 1 672 . 73 ARG H H 8.86 0.01 1 673 . 73 ARG HA H 3.45 0.01 1 674 . 73 ARG HB2 H 1.91 0.01 1 675 . 73 ARG HB3 H 1.91 0.01 1 676 . 73 ARG HG2 H 1.37 0.01 1 677 . 73 ARG HG3 H 1.62 0.01 1 678 . 73 ARG HD2 H 3.39 0.01 1 679 . 73 ARG HD3 H 3.33 0.01 1 680 . 73 ARG C C 177.06 0.15 1 681 . 73 ARG CA C 59.84 0.15 1 682 . 73 ARG CB C 29.80 0.15 1 683 . 73 ARG N N 122.45 0.15 1 684 . 74 GLU H H 8.61 0.01 1 685 . 74 GLU HA H 3.75 0.01 1 686 . 74 GLU HB2 H 1.92 0.01 1 687 . 74 GLU HB3 H 1.92 0.01 1 688 . 74 GLU C C 179.57 0.15 1 689 . 74 GLU CA C 60.62 0.15 1 690 . 74 GLU CB C 28.81 0.15 1 691 . 74 GLU N N 115.89 0.15 1 692 . 75 GLU H H 7.75 0.01 1 693 . 75 GLU HA H 4.13 0.01 1 694 . 75 GLU HB2 H 2.13 0.01 1 695 . 75 GLU HB3 H 1.92 0.01 1 696 . 75 GLU HG2 H 2.38 0.01 1 697 . 75 GLU HG3 H 2.24 0.01 1 698 . 75 GLU C C 179.83 0.15 1 699 . 75 GLU CA C 58.89 0.15 1 700 . 75 GLU CB C 30.02 0.15 1 701 . 75 GLU N N 118.59 0.15 1 702 . 76 LEU H H 8.15 0.01 1 703 . 76 LEU HA H 4.13 0.01 1 704 . 76 LEU HB2 H 1.27 0.01 1 705 . 76 LEU HB3 H 1.27 0.01 1 706 . 76 LEU HG H 1.21 0.01 1 707 . 76 LEU HD1 H 0.95 0.01 2 708 . 76 LEU HD2 H 0.87 0.01 2 709 . 76 LEU C C 177.59 0.15 1 710 . 76 LEU CA C 57.91 0.15 1 711 . 76 LEU CB C 40.88 0.15 1 712 . 76 LEU N N 120.52 0.15 1 713 . 77 PHE H H 9.40 0.01 1 714 . 77 PHE HA H 4.34 0.01 1 715 . 77 PHE HB2 H 3.50 0.01 1 716 . 77 PHE HB3 H 3.29 0.01 1 717 . 77 PHE HD1 H 6.70 0.01 1 718 . 77 PHE HD2 H 6.70 0.01 1 719 . 77 PHE HE1 H 7.17 0.01 1 720 . 77 PHE HE2 H 7.17 0.01 1 721 . 77 PHE HZ H 6.70 0.01 1 722 . 77 PHE C C 178.74 0.15 1 723 . 77 PHE CA C 60.49 0.15 1 724 . 77 PHE CB C 36.65 0.15 1 725 . 77 PHE N N 119.75 0.15 1 726 . 78 GLU H H 8.11 0.01 1 727 . 78 GLU HA H 4.19 0.01 1 728 . 78 GLU HB2 H 2.18 0.01 1 729 . 78 GLU HB3 H 1.60 0.01 1 730 . 78 GLU HG2 H 2.50 0.01 1 731 . 78 GLU HG3 H 2.30 0.01 1 732 . 78 GLU C C 177.78 0.15 1 733 . 78 GLU CA C 59.75 0.15 1 734 . 78 GLU CB C 29.46 0.15 1 735 . 78 GLU N N 118.98 0.15 1 736 . 79 ALA H H 7.64 0.01 1 737 . 79 ALA HA H 4.31 0.01 1 738 . 79 ALA HB H 1.67 0.01 1 739 . 79 ALA C C 180.34 0.15 1 740 . 79 ALA CA C 54.89 0.15 1 741 . 79 ALA CB C 18.32 0.15 1 742 . 79 ALA N N 120.14 0.15 1 743 . 80 ILE H H 8.11 0.01 1 744 . 80 ILE HA H 3.28 0.01 1 745 . 80 ILE HB H 1.45 0.01 1 746 . 80 ILE HG2 H 0.46 0.01 1 747 . 80 ILE HD1 H -0.27 0.01 1 748 . 80 ILE C C 177.56 0.15 1 749 . 80 ILE CA C 66.23 0.15 1 750 . 80 ILE CB C 37.93 0.15 1 751 . 80 ILE N N 117.82 0.15 1 752 . 81 ASN H H 8.45 0.01 1 753 . 81 ASN HA H 4.37 0.01 1 754 . 81 ASN HB2 H 2.96 0.01 2 755 . 81 ASN HB3 H 2.69 0.01 2 756 . 81 ASN C C 177.23 0.15 1 757 . 81 ASN CA C 56.91 0.15 1 758 . 81 ASN CB C 38.79 0.15 1 759 . 81 ASN N N 117.82 0.15 1 760 . 82 ASP H H 8.06 0.01 1 761 . 82 ASP HA H 4.41 0.01 1 762 . 82 ASP HB2 H 2.05 0.01 1 763 . 82 ASP HB3 H 2.05 0.01 1 764 . 82 ASP C C 176.58 0.15 1 765 . 82 ASP CA C 51.73 0.15 1 766 . 82 ASP CB C 42.79 0.15 1 767 . 82 ASP N N 120.91 0.15 1 768 . 83 GLU H H 8.64 0.01 1 769 . 83 GLU HA H 4.50 0.01 1 770 . 83 GLU HB2 H 1.92 0.01 1 771 . 83 GLU HB3 H 1.92 0.01 1 772 . 83 GLU HG2 H 2.08 0.01 1 773 . 83 GLU HG3 H 2.08 0.01 1 774 . 83 GLU C C 174.25 0.15 1 775 . 83 GLU CA C 59.93 0.15 1 776 . 83 GLU CB C 32.54 0.15 1 777 . 83 GLU N N 124.38 0.15 1 778 . 84 MET H H 7.74 0.01 1 779 . 84 MET HA H 4.05 0.01 1 780 . 84 MET HB2 H 1.99 0.01 1 781 . 84 MET HB3 H 1.88 0.01 1 782 . 84 MET HG2 H 2.22 0.01 1 783 . 84 MET C C 176.85 0.15 1 784 . 84 MET CA C 57.02 0.15 1 785 . 84 MET CB C 29.88 0.15 1 786 . 84 MET N N 125.15 0.15 1 787 . 85 GLU H H 7.51 0.01 1 788 . 85 GLU HA H 4.38 0.01 1 789 . 85 GLU HB2 H 2.13 0.01 1 790 . 85 GLU HB3 H 2.13 0.01 1 791 . 85 GLU HG2 H 2.67 0.01 1 792 . 85 GLU HG3 H 2.52 0.01 1 793 . 85 GLU CA C 56.01 0.15 1 794 . 85 GLU CB C 33.91 0.15 1 795 . 85 GLU N N 118.21 0.15 1 stop_ save_