data_4382 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assigned Chemical Shifts for a Eukaryotic Rubredoxin from Guillardia theta ; _BMRB_accession_number 4382 _BMRB_flat_file_name bmr4382.str _Entry_type original _Submission_date 1999-08-25 _Accession_date 1999-08-25 _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 Schweimer Kristian . . 2 Hoffmann Silke . . 3 Wastl J. . . 4 Maier U.-G. . . 5 Roesch Paul . . 6 Sticht Heinrich . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 391 "13C chemical shifts" 246 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-30 original author . stop_ _Original_release_date 2000-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Zinc Substituted Eukaryotic Rubredoxin from the Cryptomonad Algal Guillardia theta ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20427309 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schweimer Kristian . . 2 Hoffmann Silke . . 3 Wastl J. . . 4 Maier U.-G. . . 5 Roesch Paul . . 6 Sticht Heinrich . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein Science' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1474 _Page_last 1486 _Year 2000 _Details ; First NMR assignments of a eukaryotic rubredoxin ; loop_ _Keyword rubredoxin stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Johnson, B.A. and Blevins, R.A. J. Biomol. NMR 4(1994), 603-614 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_Rbx _Saveframe_category molecular_system _Mol_system_name Rubredoxin _Abbreviation_common Rbx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rubredoxin $Rbx zinc $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron transfer protein' stop_ _Database_query_date . _Details 'The Rubredoxin studied was Zinc-substituted' save_ ######################## # Monomeric polymers # ######################## save_Rbx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Guillardia Theta Rubredoxin' _Abbreviation_common rbx _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MEIDEGKYECEACGYIYEPE KGDKFAGIPPGTPFVDLSDS FMCPACRSPKNQFKSIKKVI AGFAENQKYG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ILE 4 ASP 5 GLU 6 GLY 7 LYS 8 TYR 9 GLU 10 CYS 11 GLU 12 ALA 13 CYS 14 GLY 15 TYR 16 ILE 17 TYR 18 GLU 19 PRO 20 GLU 21 LYS 22 GLY 23 ASP 24 LYS 25 PHE 26 ALA 27 GLY 28 ILE 29 PRO 30 PRO 31 GLY 32 THR 33 PRO 34 PHE 35 VAL 36 ASP 37 LEU 38 SER 39 ASP 40 SER 41 PHE 42 MET 43 CYS 44 PRO 45 ALA 46 CYS 47 ARG 48 SER 49 PRO 50 LYS 51 ASN 52 GLN 53 PHE 54 LYS 55 SER 56 ILE 57 LYS 58 LYS 59 VAL 60 ILE 61 ALA 62 GLY 63 PHE 64 ALA 65 GLU 66 ASN 67 GLN 68 LYS 69 TYR 70 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-27 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 1DX8 "Rubredoxin From Guillardia Theta" 100.00 70 100.00 100.00 1.67e-42 PDB 1H7V "Rubredoxin From Guillardia Theta" 85.71 60 100.00 100.00 7.01e-35 EMBL CAB40406 "rubredoxin [Guillardia theta]" 100.00 159 100.00 100.00 1.41e-43 REF XP_001713191 "rubredoxin [Guillardia theta]" 100.00 159 100.00 100.00 1.41e-43 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:29:39 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organelle _Details $Rbx 'Guillardia theta' 55529 Eukaryota . Guillardia theta nucleomorph ; the Rbx-gene is encoded on the G.theta nucleomorph (chromosome II) ; stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Rbx 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET28a 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 $Rbx 2.6 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRview _Version 4.0.1 loop_ _Task ; peak picking and visualization of the NMR data ; stop_ _Details . _Citation_label $ref-1 save_ save_Home_written_Software _Saveframe_category software _Name 'Home written Software' _Version . loop_ _Task ; In-house developed software for data processing and automatic backbone assignment ; stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-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_1H-13C_CT-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C CT-HSQC' _Sample_label $sample_1 save_ save_15N-edited_NOESY(3D)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY(3D)' _Sample_label $sample_1 save_ save_13C-edited_NOESY(3D)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY(3D)' _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.2 n/a temperature 298 1.5 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name rubredoxin _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 HA H 4.12 0.015 1 2 . 1 MET HB2 H 2.11 0.015 1 3 . 1 MET HB3 H 2.11 0.015 1 4 . 1 MET HG2 H 2.51 0.015 1 5 . 1 MET HG3 H 2.51 0.015 1 6 . 1 MET C C 171.76 0.1 1 7 . 1 MET CA C 55.11 0.1 1 8 . 1 MET CB C 33.13 0.1 1 9 . 1 MET CG C 30.86 0.1 1 10 . 2 GLU H H 8.80 0.015 1 11 . 2 GLU HA H 4.85 0.015 1 12 . 2 GLU HB2 H 1.88 0.015 1 13 . 2 GLU HB3 H 1.88 0.015 1 14 . 2 GLU HG2 H 2.18 0.015 1 15 . 2 GLU HG3 H 2.18 0.015 1 16 . 2 GLU C C 175.68 0.1 1 17 . 2 GLU CA C 55.51 0.1 1 18 . 2 GLU CB C 31.60 0.1 1 19 . 2 GLU CG C 36.55 0.1 1 20 . 2 GLU N N 124.26 0.1 1 21 . 3 ILE H H 8.83 0.015 1 22 . 3 ILE HA H 4.28 0.015 1 23 . 3 ILE HB H 1.79 0.015 1 24 . 3 ILE HG12 H 1.11 0.015 2 25 . 3 ILE HG13 H 1.40 0.015 2 26 . 3 ILE HG2 H 0.85 0.015 1 27 . 3 ILE HD1 H 0.80 0.015 1 28 . 3 ILE C C 174.79 0.1 1 29 . 3 ILE CA C 60.48 0.1 1 30 . 3 ILE CB C 40.15 0.1 1 31 . 3 ILE CG1 C 27.27 0.1 1 32 . 3 ILE CG2 C 17.60 0.1 1 33 . 3 ILE CD1 C 13.11 0.1 1 34 . 3 ILE N N 122.22 0.1 1 35 . 4 ASP H H 8.64 0.015 1 36 . 4 ASP HA H 4.73 0.015 1 37 . 4 ASP HB2 H 2.49 0.015 2 38 . 4 ASP HB3 H 2.87 0.015 2 39 . 4 ASP C C 176.30 0.1 1 40 . 4 ASP CA C 53.90 0.1 1 41 . 4 ASP CB C 41.45 0.1 1 42 . 4 ASP N N 124.71 0.1 1 43 . 5 GLU H H 8.97 0.015 1 44 . 5 GLU HA H 4.43 0.015 1 45 . 5 GLU HB2 H 1.90 0.015 2 46 . 5 GLU HB3 H 2.26 0.015 2 47 . 5 GLU HG2 H 2.14 0.015 1 48 . 5 GLU HG3 H 2.14 0.015 1 49 . 5 GLU C C 177.11 0.1 1 50 . 5 GLU CA C 56.05 0.1 1 51 . 5 GLU CB C 30.72 0.1 1 52 . 5 GLU CG C 36.40 0.1 1 53 . 5 GLU N N 124.76 0.1 1 54 . 6 GLY H H 8.93 0.015 1 55 . 6 GLY HA2 H 4.02 0.015 2 56 . 6 GLY HA3 H 4.13 0.015 2 57 . 6 GLY C C 174.08 0.1 1 58 . 6 GLY CA C 45.96 0.1 1 59 . 6 GLY N N 110.24 0.1 1 60 . 7 LYS H H 8.06 0.015 1 61 . 7 LYS HA H 4.97 0.015 1 62 . 7 LYS HB2 H 1.64 0.015 2 63 . 7 LYS HB3 H 1.74 0.015 2 64 . 7 LYS C C 176.66 0.1 1 65 . 7 LYS CA C 56.79 0.1 1 66 . 7 LYS CB C 34.23 0.1 1 67 . 7 LYS N N 118.11 0.1 1 68 . 8 TYR H H 8.21 0.015 1 69 . 8 TYR HA H 5.05 0.015 1 70 . 8 TYR HB2 H 2.28 0.015 1 71 . 8 TYR HB3 H 2.28 0.015 1 72 . 8 TYR HD1 H 6.45 0.015 1 73 . 8 TYR HD2 H 6.45 0.015 1 74 . 8 TYR HE1 H 6.52 0.015 1 75 . 8 TYR HE2 H 6.52 0.015 1 76 . 8 TYR C C 173.25 0.1 1 77 . 8 TYR CA C 56.72 0.1 1 78 . 8 TYR CB C 44.03 0.1 1 79 . 8 TYR N N 120.93 0.1 1 80 . 9 GLU H H 9.59 0.015 1 81 . 9 GLU HA H 5.32 0.015 1 82 . 9 GLU HB2 H 1.77 0.015 1 83 . 9 GLU HB3 H 1.77 0.015 1 84 . 9 GLU C C 174.70 0.1 1 85 . 9 GLU CA C 53.52 0.1 1 86 . 9 GLU CB C 34.31 0.1 1 87 . 9 GLU N N 122.89 0.1 1 88 . 10 CYS H H 9.51 0.015 1 89 . 10 CYS HA H 2.77 0.015 1 90 . 10 CYS HB2 H 2.50 0.015 2 91 . 10 CYS HB3 H 3.10 0.015 2 92 . 10 CYS C C 177.55 0.1 1 93 . 10 CYS CA C 59.73 0.1 1 94 . 10 CYS CB C 31.25 0.1 1 95 . 10 CYS N N 131.67 0.1 1 96 . 11 GLU H H 8.00 0.015 1 97 . 11 GLU HA H 3.95 0.015 1 98 . 11 GLU HB2 H 2.09 0.015 2 99 . 11 GLU HB3 H 2.21 0.015 2 100 . 11 GLU HG2 H 2.39 0.015 2 101 . 11 GLU HG3 H 2.21 0.015 2 102 . 11 GLU C C 176.67 0.1 1 103 . 11 GLU CA C 59.72 0.1 1 104 . 11 GLU CB C 29.79 0.1 1 105 . 11 GLU CG C 37.06 0.1 1 106 . 11 GLU N N 132.80 0.1 1 107 . 12 ALA H H 8.82 0.015 1 108 . 12 ALA HA H 4.15 0.015 1 109 . 12 ALA HB H 1.39 0.015 1 110 . 12 ALA C C 180.15 0.1 1 111 . 12 ALA CA C 55.29 0.1 1 112 . 12 ALA CB C 19.88 0.1 1 113 . 12 ALA N N 123.96 0.1 1 114 . 13 CYS H H 8.85 0.015 1 115 . 13 CYS HA H 5.12 0.015 1 116 . 13 CYS HB2 H 2.50 0.015 2 117 . 13 CYS HB3 H 3.26 0.015 2 118 . 13 CYS C C 177.02 0.1 1 119 . 13 CYS CA C 58.77 0.1 1 120 . 13 CYS CB C 34.16 0.1 1 121 . 13 CYS N N 117.88 0.1 1 122 . 14 GLY H H 8.29 0.015 1 123 . 14 GLY HA2 H 3.80 0.015 2 124 . 14 GLY HA3 H 4.32 0.015 2 125 . 14 GLY C C 174.10 0.1 1 126 . 14 GLY CA C 45.88 0.1 1 127 . 14 GLY N N 113.69 0.1 1 128 . 15 TYR H H 9.25 0.015 1 129 . 15 TYR HA H 4.16 0.015 1 130 . 15 TYR HB2 H 3.03 0.015 1 131 . 15 TYR HB3 H 3.03 0.015 1 132 . 15 TYR HD1 H 7.31 0.015 1 133 . 15 TYR HD2 H 7.31 0.015 1 134 . 15 TYR HE1 H 7.01 0.015 1 135 . 15 TYR HE2 H 7.01 0.015 1 136 . 15 TYR C C 173.50 0.1 1 137 . 15 TYR CA C 60.78 0.1 1 138 . 15 TYR CB C 40.37 0.1 1 139 . 15 TYR N N 127.96 0.1 1 140 . 16 ILE H H 7.32 0.015 1 141 . 16 ILE HA H 4.76 0.015 1 142 . 16 ILE HB H 1.57 0.015 1 143 . 16 ILE HG12 H 1.71 0.015 2 144 . 16 ILE HG13 H 0.90 0.015 2 145 . 16 ILE HG2 H 0.67 0.015 1 146 . 16 ILE HD1 H 0.75 0.015 1 147 . 16 ILE C C 174.91 0.1 1 148 . 16 ILE CA C 59.18 0.1 1 149 . 16 ILE CB C 40.06 0.1 1 150 . 16 ILE CG1 C 27.63 0.1 1 151 . 16 ILE CG2 C 17.86 0.1 1 152 . 16 ILE CD1 C 12.72 0.1 1 153 . 16 ILE N N 127.41 0.1 1 154 . 17 TYR H H 9.61 0.015 1 155 . 17 TYR HA H 4.53 0.015 1 156 . 17 TYR HB2 H 3.06 0.015 1 157 . 17 TYR HB3 H 3.06 0.015 1 158 . 17 TYR HD1 H 7.21 0.015 1 159 . 17 TYR HD2 H 7.21 0.015 1 160 . 17 TYR HE1 H 6.53 0.015 1 161 . 17 TYR HE2 H 6.53 0.015 1 162 . 17 TYR HH H 9.20 0.015 1 163 . 17 TYR C C 173.91 0.1 1 164 . 17 TYR CA C 58.48 0.1 1 165 . 17 TYR CB C 39.85 0.1 1 166 . 17 TYR N N 126.92 0.1 1 167 . 18 GLU H H 8.47 0.015 1 168 . 18 GLU HA H 4.73 0.015 1 169 . 18 GLU HB2 H 1.91 0.015 1 170 . 18 GLU HB3 H 1.91 0.015 1 171 . 18 GLU HG2 H 2.25 0.015 2 172 . 18 GLU HG3 H 1.75 0.015 2 173 . 18 GLU CA C 52.30 0.1 1 174 . 18 GLU CB C 30.51 0.1 1 175 . 18 GLU CG C 37.53 0.1 1 176 . 18 GLU N N 128.68 0.1 1 177 . 19 PRO HA H 4.05 0.015 1 178 . 19 PRO HB2 H 1.95 0.015 2 179 . 19 PRO HB3 H 2.38 0.015 2 180 . 19 PRO HG2 H 2.20 0.015 1 181 . 19 PRO HG3 H 2.20 0.015 1 182 . 19 PRO HD2 H 3.85 0.015 2 183 . 19 PRO HD3 H 4.00 0.015 2 184 . 19 PRO C C 177.78 0.1 1 185 . 19 PRO CA C 64.74 0.1 1 186 . 19 PRO CB C 32.51 0.1 1 187 . 19 PRO CG C 28.20 0.1 1 188 . 19 PRO CD C 51.78 0.1 1 189 . 20 GLU H H 9.17 0.015 1 190 . 20 GLU HA H 3.92 0.015 1 191 . 20 GLU HB2 H 1.98 0.015 1 192 . 20 GLU HB3 H 1.98 0.015 1 193 . 20 GLU HG2 H 2.32 0.015 1 194 . 20 GLU HG3 H 2.32 0.015 1 195 . 20 GLU C C 177.66 0.1 1 196 . 20 GLU CA C 59.12 0.1 1 197 . 20 GLU CB C 29.52 0.1 1 198 . 20 GLU N N 114.65 0.1 1 199 . 21 LYS H H 7.46 0.015 1 200 . 21 LYS HA H 4.34 0.015 1 201 . 21 LYS HB2 H 1.88 0.015 1 202 . 21 LYS HB3 H 1.88 0.015 1 203 . 21 LYS HG2 H 1.40 0.015 2 204 . 21 LYS HG3 H 1.34 0.015 2 205 . 21 LYS HD2 H 1.64 0.015 1 206 . 21 LYS HD3 H 1.64 0.015 1 207 . 21 LYS C C 178.74 0.1 1 208 . 21 LYS CA C 56.75 0.1 1 209 . 21 LYS CB C 34.37 0.1 1 210 . 21 LYS CG C 25.39 0.1 1 211 . 21 LYS N N 115.81 0.1 1 212 . 22 GLY H H 7.91 0.015 1 213 . 22 GLY HA2 H 3.71 0.015 1 214 . 22 GLY HA3 H 3.71 0.015 1 215 . 22 GLY C C 173.19 0.1 1 216 . 22 GLY CA C 45.19 0.1 1 217 . 22 GLY N N 108.07 0.1 1 218 . 23 ASP H H 8.85 0.015 1 219 . 23 ASP HA H 4.89 0.015 1 220 . 23 ASP HB2 H 2.89 0.015 1 221 . 23 ASP HB3 H 2.89 0.015 1 222 . 23 ASP C C 175.75 0.1 1 223 . 23 ASP CA C 55.59 0.1 1 224 . 23 ASP CB C 43.68 0.1 1 225 . 23 ASP N N 121.08 0.1 1 226 . 24 LYS H H 9.06 0.015 1 227 . 24 LYS HA H 4.10 0.015 1 228 . 24 LYS HB2 H 1.72 0.015 2 229 . 24 LYS HB3 H 1.82 0.015 2 230 . 24 LYS HG2 H 1.27 0.015 1 231 . 24 LYS HG3 H 1.27 0.015 1 232 . 24 LYS C C 179.27 0.1 1 233 . 24 LYS CA C 59.31 0.1 1 234 . 24 LYS CB C 32.29 0.1 1 235 . 24 LYS CG C 24.40 0.1 1 236 . 24 LYS N N 129.33 0.1 1 237 . 25 PHE H H 8.47 0.015 1 238 . 25 PHE HA H 4.35 0.015 1 239 . 25 PHE HB2 H 3.33 0.015 1 240 . 25 PHE HB3 H 3.33 0.015 1 241 . 25 PHE HD1 H 7.39 0.015 1 242 . 25 PHE HD2 H 7.39 0.015 1 243 . 25 PHE HE1 H 7.31 0.015 1 244 . 25 PHE HE2 H 7.31 0.015 1 245 . 25 PHE C C 177.46 0.1 1 246 . 25 PHE CA C 60.85 0.1 1 247 . 25 PHE CB C 38.06 0.1 1 248 . 25 PHE N N 121.63 0.1 1 249 . 26 ALA H H 8.42 0.015 1 250 . 26 ALA HA H 4.44 0.015 1 251 . 26 ALA HB H 1.57 0.015 1 252 . 26 ALA C C 177.42 0.1 1 253 . 26 ALA CA C 51.66 0.1 1 254 . 26 ALA CB C 19.77 0.1 1 255 . 26 ALA N N 120.55 0.1 1 256 . 27 GLY H H 7.77 0.015 1 257 . 27 GLY HA2 H 3.82 0.015 2 258 . 27 GLY HA3 H 4.02 0.015 2 259 . 27 GLY C C 174.60 0.1 1 260 . 27 GLY CA C 46.38 0.1 1 261 . 27 GLY N N 107.96 0.1 1 262 . 28 ILE H H 8.24 0.015 1 263 . 28 ILE HA H 4.56 0.015 1 264 . 28 ILE HB H 1.96 0.015 1 265 . 28 ILE HG12 H 1.51 0.015 2 266 . 28 ILE HG13 H 1.30 0.015 2 267 . 28 ILE HG2 H 1.09 0.015 1 268 . 28 ILE HD1 H 0.94 0.015 1 269 . 28 ILE CA C 57.34 0.1 1 270 . 28 ILE CB C 38.96 0.1 1 271 . 28 ILE CG1 C 26.63 0.1 1 272 . 28 ILE CG2 C 17.75 0.1 1 273 . 28 ILE CD1 C 12.87 0.1 1 274 . 28 ILE N N 122.56 0.1 1 275 . 29 PRO HA H 4.70 0.015 1 276 . 29 PRO HB2 H 1.77 0.015 2 277 . 29 PRO HB3 H 2.35 0.015 2 278 . 29 PRO HG2 H 1.95 0.015 1 279 . 29 PRO HG3 H 1.95 0.015 1 280 . 29 PRO HD2 H 4.14 0.015 2 281 . 29 PRO HD3 H 3.74 0.015 2 282 . 29 PRO CA C 61.67 0.1 1 283 . 29 PRO CB C 31.08 0.1 1 284 . 29 PRO CG C 27.06 0.1 1 285 . 29 PRO CD C 51.71 0.1 1 286 . 30 PRO HA H 3.78 0.015 1 287 . 30 PRO HB2 H 1.77 0.015 2 288 . 30 PRO HB3 H 2.34 0.015 2 289 . 30 PRO HG2 H 1.95 0.015 1 290 . 30 PRO HG3 H 1.95 0.015 1 291 . 30 PRO HD2 H 4.25 0.015 2 292 . 30 PRO HD3 H 3.79 0.015 2 293 . 30 PRO C C 176.62 0.1 1 294 . 30 PRO CA C 63.80 0.1 1 295 . 30 PRO CB C 31.98 0.1 1 296 . 30 PRO CG C 27.11 0.1 1 297 . 30 PRO CD C 51.63 0.1 1 298 . 31 GLY H H 8.66 0.015 1 299 . 31 GLY HA2 H 3.52 0.015 2 300 . 31 GLY HA3 H 4.15 0.015 2 301 . 31 GLY C C 174.95 0.1 1 302 . 31 GLY CA C 45.43 0.1 1 303 . 31 GLY N N 112.34 0.1 1 304 . 32 THR H H 7.30 0.015 1 305 . 32 THR HA H 4.42 0.015 1 306 . 32 THR HB H 3.92 0.015 1 307 . 32 THR HG1 H 5.89 0.015 1 308 . 32 THR HG2 H 1.05 0.015 1 309 . 32 THR CA C 61.05 0.1 1 310 . 32 THR CB C 69.69 0.1 1 311 . 32 THR CG2 C 20.66 0.1 1 312 . 32 THR N N 118.78 0.1 1 313 . 33 PRO HA H 4.51 0.015 1 314 . 33 PRO HB2 H 1.81 0.015 2 315 . 33 PRO HB3 H 2.44 0.015 2 316 . 33 PRO HG2 H 2.06 0.015 2 317 . 33 PRO HG3 H 1.94 0.015 2 318 . 33 PRO HD2 H 3.90 0.015 2 319 . 33 PRO HD3 H 3.56 0.015 2 320 . 33 PRO C C 176.56 0.1 1 321 . 33 PRO CA C 62.70 0.1 1 322 . 33 PRO CB C 32.65 0.1 1 323 . 33 PRO CG C 27.43 0.1 1 324 . 33 PRO CD C 51.00 0.1 1 325 . 34 PHE H H 9.35 0.015 1 326 . 34 PHE HA H 3.29 0.015 1 327 . 34 PHE HB2 H 2.36 0.015 2 328 . 34 PHE HB3 H 2.66 0.015 2 329 . 34 PHE HD1 H 5.91 0.015 1 330 . 34 PHE HD2 H 5.91 0.015 1 331 . 34 PHE HE1 H 6.25 0.015 1 332 . 34 PHE HE2 H 6.25 0.015 1 333 . 34 PHE HZ H 6.69 0.015 1 334 . 34 PHE C C 178.07 0.1 1 335 . 34 PHE CA C 61.17 0.1 1 336 . 34 PHE CB C 40.78 0.1 1 337 . 34 PHE N N 125.22 0.1 1 338 . 35 VAL H H 8.07 0.015 1 339 . 35 VAL HA H 3.66 0.015 1 340 . 35 VAL HB H 2.18 0.015 1 341 . 35 VAL HG1 H 0.93 0.015 2 342 . 35 VAL HG2 H 1.00 0.015 2 343 . 35 VAL C C 175.91 0.1 1 344 . 35 VAL CA C 63.91 0.1 1 345 . 35 VAL CB C 31.49 0.1 1 346 . 35 VAL CG1 C 19.57 0.1 2 347 . 35 VAL CG2 C 20.70 0.1 2 348 . 35 VAL N N 110.79 0.1 1 349 . 36 ASP H H 7.15 0.015 1 350 . 36 ASP HA H 4.47 0.015 1 351 . 36 ASP HB2 H 2.44 0.015 2 352 . 36 ASP HB3 H 2.65 0.015 2 353 . 36 ASP C C 176.94 0.1 1 354 . 36 ASP CA C 54.44 0.1 1 355 . 36 ASP CB C 40.96 0.1 1 356 . 36 ASP N N 119.07 0.1 1 357 . 37 LEU H H 6.99 0.015 1 358 . 37 LEU HA H 3.83 0.015 1 359 . 37 LEU HB2 H 0.56 0.015 1 360 . 37 LEU HB3 H 0.56 0.015 1 361 . 37 LEU HG H 1.00 0.015 1 362 . 37 LEU HD1 H -1.23 0.015 2 363 . 37 LEU HD2 H 0.21 0.015 2 364 . 37 LEU C C 177.99 0.1 1 365 . 37 LEU CA C 54.67 0.1 1 366 . 37 LEU CB C 41.10 0.1 1 367 . 37 LEU CG C 25.42 0.1 1 368 . 37 LEU CD1 C 23.59 0.1 2 369 . 37 LEU CD2 C 22.49 0.1 2 370 . 37 LEU N N 121.31 0.1 1 371 . 38 SER H H 8.73 0.015 1 372 . 38 SER HA H 4.18 0.015 1 373 . 38 SER HB2 H 3.74 0.015 2 374 . 38 SER HB3 H 4.07 0.015 2 375 . 38 SER C C 175.03 0.1 1 376 . 38 SER CA C 57.99 0.1 1 377 . 38 SER CB C 63.95 0.1 1 378 . 38 SER N N 118.52 0.1 1 379 . 39 ASP H H 8.72 0.015 1 380 . 39 ASP HA H 4.35 0.015 1 381 . 39 ASP HB2 H 2.63 0.015 2 382 . 39 ASP HB3 H 2.72 0.015 2 383 . 39 ASP C C 176.84 0.1 1 384 . 39 ASP CA C 57.17 0.1 1 385 . 39 ASP CB C 40.37 0.1 1 386 . 39 ASP N N 123.04 0.1 1 387 . 40 SER H H 7.97 0.015 1 388 . 40 SER HA H 4.38 0.015 1 389 . 40 SER HB2 H 3.83 0.015 2 390 . 40 SER HB3 H 3.92 0.015 2 391 . 40 SER C C 174.00 0.1 1 392 . 40 SER CA C 58.27 0.1 1 393 . 40 SER CB C 63.35 0.1 1 394 . 40 SER N N 112.31 0.1 1 395 . 41 PHE H H 7.75 0.015 1 396 . 41 PHE HA H 4.12 0.015 1 397 . 41 PHE HB2 H 2.50 0.015 2 398 . 41 PHE HB3 H 3.07 0.015 2 399 . 41 PHE HD1 H 6.66 0.015 1 400 . 41 PHE HD2 H 6.66 0.015 1 401 . 41 PHE HE1 H 6.85 0.015 1 402 . 41 PHE HE2 H 6.85 0.015 1 403 . 41 PHE C C 173.07 0.1 1 404 . 41 PHE CA C 59.78 0.1 1 405 . 41 PHE CB C 39.46 0.1 1 406 . 41 PHE N N 124.57 0.1 1 407 . 42 MET H H 6.83 0.015 1 408 . 42 MET HA H 4.42 0.015 1 409 . 42 MET HB2 H 1.38 0.015 2 410 . 42 MET HB3 H 1.44 0.015 2 411 . 42 MET HG2 H 2.31 0.015 1 412 . 42 MET HG3 H 2.31 0.015 1 413 . 42 MET CA C 52.05 0.1 1 414 . 42 MET CB C 35.98 0.1 1 415 . 42 MET CG C 31.97 0.1 1 416 . 42 MET N N 125.32 0.1 1 417 . 43 CYS H H 9.23 0.015 1 418 . 43 CYS HA H 4.16 0.015 1 419 . 43 CYS HB2 H 3.13 0.015 1 420 . 43 CYS HB3 H 3.13 0.015 1 421 . 43 CYS CA C 57.54 0.1 1 422 . 43 CYS CB C 31.74 0.1 1 423 . 43 CYS N N 122.57 0.1 1 424 . 44 PRO HA H 4.06 0.015 1 425 . 44 PRO HB2 H 1.59 0.015 2 426 . 44 PRO HB3 H 2.34 0.015 2 427 . 44 PRO HG2 H 1.88 0.015 2 428 . 44 PRO HG3 H 1.74 0.015 2 429 . 44 PRO HD2 H 3.23 0.015 2 430 . 44 PRO HD3 H 3.73 0.015 2 431 . 44 PRO C C 176.33 0.1 1 432 . 44 PRO CA C 64.31 0.1 1 433 . 44 PRO CB C 32.93 0.1 1 434 . 44 PRO CG C 26.98 0.1 1 435 . 44 PRO CD C 51.51 0.1 1 436 . 45 ALA H H 8.71 0.015 1 437 . 45 ALA HA H 4.38 0.015 1 438 . 45 ALA HB H 1.52 0.015 1 439 . 45 ALA C C 179.03 0.1 1 440 . 45 ALA CA C 53.85 0.1 1 441 . 45 ALA CB C 21.16 0.1 1 442 . 45 ALA N N 123.29 0.1 1 443 . 46 CYS H H 8.61 0.015 1 444 . 46 CYS HA H 4.91 0.015 1 445 . 46 CYS HB2 H 2.46 0.015 2 446 . 46 CYS HB3 H 3.24 0.015 2 447 . 46 CYS C C 176.39 0.1 1 448 . 46 CYS CA C 58.75 0.1 1 449 . 46 CYS CB C 32.53 0.1 1 450 . 46 CYS N N 119.01 0.1 1 451 . 47 ARG H H 8.18 0.015 1 452 . 47 ARG HA H 3.91 0.015 1 453 . 47 ARG HB2 H 2.09 0.015 1 454 . 47 ARG HB3 H 2.09 0.015 1 455 . 47 ARG HG2 H 1.46 0.015 1 456 . 47 ARG HG3 H 1.46 0.015 1 457 . 47 ARG HD2 H 3.07 0.015 1 458 . 47 ARG HD3 H 3.07 0.015 1 459 . 47 ARG HE H 7.05 0.015 1 460 . 47 ARG C C 174.87 0.1 1 461 . 47 ARG CA C 58.38 0.1 1 462 . 47 ARG CB C 26.74 0.1 1 463 . 47 ARG CG C 27.54 0.1 1 464 . 47 ARG CD C 42.78 0.1 1 465 . 47 ARG N N 117.86 0.1 1 466 . 47 ARG NE N 85.23 0.1 1 467 . 48 SER H H 8.70 0.015 1 468 . 48 SER HA H 4.68 0.015 1 469 . 48 SER HB2 H 3.56 0.015 2 470 . 48 SER HB3 H 3.68 0.015 2 471 . 48 SER CA C 59.94 0.1 1 472 . 48 SER CB C 61.65 0.1 1 473 . 48 SER N N 119.98 0.1 1 474 . 49 PRO HA H 4.76 0.015 1 475 . 49 PRO HB2 H 2.29 0.015 2 476 . 49 PRO HB3 H 2.51 0.015 2 477 . 49 PRO HG2 H 2.11 0.015 1 478 . 49 PRO HG3 H 2.11 0.015 1 479 . 49 PRO HD2 H 3.63 0.015 2 480 . 49 PRO HD3 H 3.97 0.015 2 481 . 49 PRO C C 177.85 0.1 1 482 . 49 PRO CA C 64.36 0.1 1 483 . 49 PRO CB C 33.41 0.1 1 484 . 49 PRO CG C 27.96 0.1 1 485 . 49 PRO CD C 50.77 0.1 1 486 . 50 LYS H H 8.05 0.015 1 487 . 50 LYS HA H 4.00 0.015 1 488 . 50 LYS HB2 H 1.86 0.015 2 489 . 50 LYS HB3 H 2.18 0.015 2 490 . 50 LYS HG2 H 1.32 0.015 2 491 . 50 LYS HG3 H 0.88 0.015 2 492 . 50 LYS HD2 H 1.29 0.015 1 493 . 50 LYS HD3 H 1.29 0.015 1 494 . 50 LYS HE2 H 1.70 0.015 2 495 . 50 LYS HE3 H 2.20 0.015 2 496 . 50 LYS C C 177.73 0.1 1 497 . 50 LYS CA C 60.46 0.1 1 498 . 50 LYS CB C 33.42 0.1 1 499 . 50 LYS CG C 26.51 0.1 1 500 . 50 LYS CD C 29.66 0.1 1 501 . 50 LYS CE C 42.35 0.1 1 502 . 50 LYS N N 121.90 0.1 1 503 . 51 ASN H H 8.34 0.015 1 504 . 51 ASN HA H 4.68 0.015 1 505 . 51 ASN HB2 H 2.92 0.015 2 506 . 51 ASN HB3 H 3.17 0.015 2 507 . 51 ASN HD21 H 7.59 0.015 2 508 . 51 ASN HD22 H 6.78 0.015 2 509 . 51 ASN C C 175.86 0.1 1 510 . 51 ASN CA C 55.08 0.1 1 511 . 51 ASN CB C 37.48 0.1 1 512 . 51 ASN N N 111.78 0.1 1 513 . 51 ASN ND2 N 111.00 0.1 1 514 . 52 GLN H H 7.95 0.015 1 515 . 52 GLN HA H 4.99 0.015 1 516 . 52 GLN HB2 H 1.95 0.015 2 517 . 52 GLN HB3 H 2.69 0.015 2 518 . 52 GLN HG2 H 2.27 0.015 2 519 . 52 GLN HG3 H 2.67 0.015 2 520 . 52 GLN HE21 H 7.55 0.015 2 521 . 52 GLN HE22 H 7.96 0.015 2 522 . 52 GLN C C 174.79 0.1 1 523 . 52 GLN CA C 54.43 0.1 1 524 . 52 GLN CB C 27.86 0.1 1 525 . 52 GLN CG C 32.50 0.1 1 526 . 52 GLN N N 114.36 0.1 1 527 . 52 GLN NE2 N 118.73 0.1 1 528 . 53 PHE H H 7.94 0.015 1 529 . 53 PHE HA H 5.28 0.015 1 530 . 53 PHE HB2 H 2.50 0.015 2 531 . 53 PHE HB3 H 3.78 0.015 2 532 . 53 PHE HD1 H 7.41 0.015 1 533 . 53 PHE HD2 H 7.41 0.015 1 534 . 53 PHE HE1 H 7.62 0.015 1 535 . 53 PHE HE2 H 7.62 0.015 1 536 . 53 PHE C C 176.73 0.1 1 537 . 53 PHE CA C 57.75 0.1 1 538 . 53 PHE CB C 41.46 0.1 1 539 . 53 PHE N N 120.00 0.1 1 540 . 54 LYS H H 9.29 0.015 1 541 . 54 LYS HA H 4.86 0.015 1 542 . 54 LYS HB2 H 1.81 0.015 1 543 . 54 LYS HB3 H 1.81 0.015 1 544 . 54 LYS HG2 H 1.40 0.015 1 545 . 54 LYS HG3 H 1.40 0.015 1 546 . 54 LYS C C 175.22 0.1 1 547 . 54 LYS CA C 53.88 0.1 1 548 . 54 LYS CB C 35.85 0.1 1 549 . 54 LYS CG C 27.00 0.1 1 550 . 54 LYS N N 120.58 0.1 1 551 . 55 SER H H 8.62 0.015 1 552 . 55 SER HA H 3.26 0.015 1 553 . 55 SER HB2 H 3.34 0.015 2 554 . 55 SER HB3 H 3.46 0.015 2 555 . 55 SER C C 175.28 0.1 1 556 . 55 SER CA C 58.48 0.1 1 557 . 55 SER CB C 62.89 0.1 1 558 . 55 SER N N 119.28 0.1 1 559 . 56 ILE H H 7.59 0.015 1 560 . 56 ILE HA H 4.33 0.015 1 561 . 56 ILE HB H 1.70 0.015 1 562 . 56 ILE HG12 H 1.24 0.015 1 563 . 56 ILE HG13 H 1.24 0.015 1 564 . 56 ILE HG2 H 0.81 0.015 1 565 . 56 ILE HD1 H 0.75 0.015 1 566 . 56 ILE C C 174.87 0.1 1 567 . 56 ILE CA C 60.72 0.1 1 568 . 56 ILE CB C 39.77 0.1 1 569 . 56 ILE CG1 C 26.78 0.1 1 570 . 56 ILE CG2 C 18.07 0.1 1 571 . 56 ILE CD1 C 14.24 0.1 1 572 . 56 ILE N N 123.89 0.1 1 573 . 57 LYS H H 8.11 0.015 1 574 . 57 LYS HA H 4.53 0.015 1 575 . 57 LYS HB2 H 1.58 0.015 1 576 . 57 LYS HB3 H 1.58 0.015 1 577 . 57 LYS HG2 H 1.29 0.015 1 578 . 57 LYS HG3 H 1.29 0.015 1 579 . 57 LYS C C 175.83 0.1 1 580 . 57 LYS CA C 55.26 0.1 1 581 . 57 LYS CB C 34.50 0.1 1 582 . 57 LYS N N 122.74 0.1 1 583 . 58 LYS H H 8.53 0.015 1 584 . 58 LYS HA H 4.37 0.015 1 585 . 58 LYS HB2 H 1.72 0.015 1 586 . 58 LYS HB3 H 1.72 0.015 1 587 . 58 LYS C C 175.58 0.1 1 588 . 58 LYS CA C 55.63 0.1 1 589 . 58 LYS CB C 34.10 0.1 1 590 . 58 LYS N N 123.92 0.1 1 591 . 59 VAL H H 8.38 0.015 1 592 . 59 VAL HA H 4.29 0.015 1 593 . 59 VAL HB H 1.94 0.015 1 594 . 59 VAL HG1 H 0.83 0.015 2 595 . 59 VAL HG2 H 0.90 0.015 2 596 . 59 VAL C C 176.09 0.1 1 597 . 59 VAL CA C 62.44 0.1 1 598 . 59 VAL CB C 32.69 0.1 1 599 . 59 VAL CG1 C 21.11 0.1 2 600 . 59 VAL CG2 C 21.16 0.1 2 601 . 59 VAL N N 124.99 0.1 1 602 . 60 ILE H H 8.39 0.015 1 603 . 60 ILE HA H 4.27 0.015 1 604 . 60 ILE HB H 1.80 0.015 1 605 . 60 ILE HG12 H 1.06 0.015 2 606 . 60 ILE HG13 H 1.35 0.015 2 607 . 60 ILE HG2 H 0.85 0.015 1 608 . 60 ILE HD1 H 0.76 0.015 1 609 . 60 ILE C C 175.48 0.1 1 610 . 60 ILE CA C 60.19 0.1 1 611 . 60 ILE CB C 39.43 0.1 1 612 . 60 ILE CG1 C 26.91 0.1 1 613 . 60 ILE CG2 C 17.55 0.1 1 614 . 60 ILE CD1 C 12.91 0.1 1 615 . 60 ILE N N 125.89 0.1 1 616 . 61 ALA H H 8.47 0.015 1 617 . 61 ALA HA H 4.29 0.015 1 618 . 61 ALA HB H 1.33 0.015 1 619 . 61 ALA C C 177.88 0.1 1 620 . 61 ALA CA C 52.57 0.1 1 621 . 61 ALA CB C 19.35 0.1 1 622 . 61 ALA N N 128.81 0.1 1 623 . 62 GLY H H 8.24 0.015 1 624 . 62 GLY HA2 H 3.85 0.015 1 625 . 62 GLY HA3 H 3.85 0.015 1 626 . 62 GLY C C 173.66 0.1 1 627 . 62 GLY CA C 45.06 0.1 1 628 . 62 GLY N N 108.55 0.1 1 629 . 63 PHE H H 8.07 0.015 1 630 . 63 PHE HA H 4.58 0.015 1 631 . 63 PHE HB2 H 2.98 0.015 2 632 . 63 PHE HB3 H 3.11 0.015 2 633 . 63 PHE C C 175.65 0.1 1 634 . 63 PHE CA C 57.83 0.1 1 635 . 63 PHE CB C 39.85 0.1 1 636 . 63 PHE N N 120.10 0.1 1 637 . 64 ALA H H 8.27 0.015 1 638 . 64 ALA HA H 4.26 0.015 1 639 . 64 ALA HB H 1.32 0.015 1 640 . 64 ALA C C 177.55 0.1 1 641 . 64 ALA CA C 52.48 0.1 1 642 . 64 ALA CB C 19.29 0.1 1 643 . 64 ALA N N 125.59 0.1 1 644 . 65 GLU H H 8.33 0.015 1 645 . 65 GLU HA H 4.17 0.015 1 646 . 65 GLU HB2 H 1.93 0.015 2 647 . 65 GLU HB3 H 2.02 0.015 2 648 . 65 GLU HG2 H 2.25 0.015 1 649 . 65 GLU HG3 H 2.25 0.015 1 650 . 65 GLU C C 176.48 0.1 1 651 . 65 GLU CA C 57.15 0.1 1 652 . 65 GLU CB C 30.12 0.1 1 653 . 65 GLU CG C 36.36 0.1 1 654 . 65 GLU N N 120.08 0.1 1 655 . 66 ASN H H 8.37 0.015 1 656 . 66 ASN HA H 4.62 0.015 1 657 . 66 ASN HB2 H 2.78 0.015 1 658 . 66 ASN HB3 H 2.78 0.015 1 659 . 66 ASN HD21 H 7.58 0.015 2 660 . 66 ASN HD22 H 6.88 0.015 2 661 . 66 ASN C C 175.16 0.1 1 662 . 66 ASN CA C 53.54 0.1 1 663 . 66 ASN CB C 38.66 0.1 1 664 . 66 ASN N N 118.68 0.1 1 665 . 66 ASN ND2 N 112.93 0.1 1 666 . 67 GLN H H 8.17 0.015 1 667 . 67 GLN HA H 4.22 0.015 1 668 . 67 GLN HB2 H 1.89 0.015 2 669 . 67 GLN HB3 H 1.98 0.015 2 670 . 67 GLN HG2 H 2.25 0.015 1 671 . 67 GLN HG3 H 2.25 0.015 1 672 . 67 GLN HE21 H 6.80 0.015 2 673 . 67 GLN HE22 H 7.42 0.015 2 674 . 67 GLN C C 175.56 0.1 1 675 . 67 GLN CA C 55.94 0.1 1 676 . 67 GLN CB C 29.37 0.1 1 677 . 67 GLN N N 120.39 0.1 1 678 . 67 GLN NE2 N 112.63 0.1 1 679 . 68 LYS H H 8.13 0.015 1 680 . 68 LYS HA H 4.20 0.015 1 681 . 68 LYS HB2 H 1.62 0.015 1 682 . 68 LYS HB3 H 1.62 0.015 1 683 . 68 LYS HG2 H 1.23 0.015 1 684 . 68 LYS HG3 H 1.23 0.015 1 685 . 68 LYS C C 176.07 0.1 1 686 . 68 LYS CA C 56.33 0.1 1 687 . 68 LYS CB C 33.23 0.1 1 688 . 68 LYS N N 122.28 0.1 1 689 . 69 TYR H H 8.18 0.015 1 690 . 69 TYR HA H 4.62 0.015 1 691 . 69 TYR HB2 H 2.85 0.015 2 692 . 69 TYR HB3 H 3.12 0.015 2 693 . 69 TYR HD1 H 7.11 0.015 1 694 . 69 TYR HD2 H 7.11 0.015 1 695 . 69 TYR HE1 H 6.80 0.015 1 696 . 69 TYR HE2 H 6.80 0.015 1 697 . 69 TYR C C 175.28 0.1 1 698 . 69 TYR CA C 57.53 0.1 1 699 . 69 TYR CB C 39.05 0.1 1 700 . 69 TYR N N 121.50 0.1 1 701 . 70 GLY H H 7.88 0.015 1 702 . 70 GLY HA2 H 3.68 0.015 1 703 . 70 GLY HA3 H 3.74 0.015 1 704 . 70 GLY CA C 46.13 0.1 1 705 . 70 GLY N N 116.70 0.1 1 stop_ save_