data_6594 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Elucidation of the high-resolution solution structure of a trypanosomatid FYVE domain ; _BMRB_accession_number 6594 _BMRB_flat_file_name bmr6594.str _Entry_type original _Submission_date 2005-04-14 _Accession_date 2005-04-28 _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 Mertens H. D.T. . 2 Callaghan J. M. . 3 McConville M. J. . 4 Gooley P. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "13C chemical shifts" 323 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-27 original author 'original release' 2007-11-14 update BMRB 'complete the entry citation' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A high-resolution solution structure of a trypanosomatid FYVE domain' _Citation_status published _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 Mertens H. D.T. . 2 Callaghan J. M. . 3 Swarbrick J. D. . 4 McConville M. J. . 5 Gooley P. R. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2552 _Page_last 2559 _Year 2007 _Details . loop_ _Keyword 'FYVE domain' 'MEMBRANE PROTEIN' Zinc-finger stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name 'Leishmania major FYVE domain containing protein 1' _Abbreviation_common LM5-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LM5-1 $LM5-1 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LM5-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Leishmania major FYVE domain containing protein 1' _Abbreviation_common LM5-1 _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GPLGSMGEKQSKGYWQEDED APACNGCGCVFTTTVRRHHC RNCGYVLCGDCSRHRAAIPM RGITEPERVCDACYLALRSS NMAG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 MET 7 GLY 8 GLU 9 LYS 10 GLN 11 SER 12 LYS 13 GLY 14 TYR 15 TRP 16 GLN 17 GLU 18 ASP 19 GLU 20 ASP 21 ALA 22 PRO 23 ALA 24 CYS 25 ASN 26 GLY 27 CYS 28 GLY 29 CYS 30 VAL 31 PHE 32 THR 33 THR 34 THR 35 VAL 36 ARG 37 ARG 38 HIS 39 HIS 40 CYS 41 ARG 42 ASN 43 CYS 44 GLY 45 TYR 46 VAL 47 LEU 48 CYS 49 GLY 50 ASP 51 CYS 52 SER 53 ARG 54 HIS 55 ARG 56 ALA 57 ALA 58 ILE 59 PRO 60 MET 61 ARG 62 GLY 63 ILE 64 THR 65 GLU 66 PRO 67 GLU 68 ARG 69 VAL 70 CYS 71 ASP 72 ALA 73 CYS 74 TYR 75 LEU 76 ALA 77 LEU 78 ARG 79 SER 80 SER 81 ASN 82 MET 83 ALA 84 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1Z2Q 'High-Resolution Solution Structure Of The Lm5-1 Fyve Domain From Leishmania Major' 100.00 84 100.00 100.00 7.67e-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 Fri Jun 10 14:23:33 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 $LM5-1 'Leishmania major' 5664 Eukaryota . Leishmania major 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 $LM5-1 '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 $LM5-1 0.8 mM '[U-15N; U-13C]' 'sodium phosphate buffer' 50 mM . KCl 50 mM . DTT 1 mM . AEBSF 1 mM . 'sodium azide' 0.05 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LM5-1 0.8 mM '[U-15N; U-13C]' 'sodium phosphate buffer' 50 mM . KCl 50 mM . DTT 1 mM . AEBSF 1 mM . 'sodium azide' 0.05 % . D2O 99.99 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LM5-1 0.8 mM '[U-10% 13C]' 'sodium phosphate buffer' 50 mM . KCl 50 mM . DTT 1 mM . AEBSF 1 mM . 'sodium azide' 0.05 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details 'Varian inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details Delaglio save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Task 'data analysis' stop_ _Details Bartels save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.7 loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.1 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_13C-ct-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-ct-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-ct-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 293 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name LM5-1 _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 PRO CD C 50.00 0.10 1 2 . 2 PRO CA C 63.30 0.10 1 3 . 2 PRO HA H 4.43 0.03 1 4 . 2 PRO CB C 32.40 0.10 1 5 . 2 PRO HB2 H 2.27 0.03 2 6 . 2 PRO HB3 H 1.91 0.03 2 7 . 2 PRO CG C 27.20 0.10 1 8 . 2 PRO HG2 H 1.98 0.03 1 9 . 2 PRO HG3 H 1.98 0.03 1 10 . 2 PRO HD2 H 3.53 0.03 1 11 . 2 PRO HD3 H 3.53 0.03 1 12 . 2 PRO C C 174.90 0.10 1 13 . 3 LEU N N 122.60 0.10 1 14 . 3 LEU H H 8.53 0.03 1 15 . 3 LEU CA C 55.60 0.10 1 16 . 3 LEU HA H 4.33 0.03 1 17 . 3 LEU CB C 42.50 0.10 1 18 . 3 LEU HB2 H 1.64 0.03 1 19 . 3 LEU HB3 H 1.57 0.03 1 20 . 3 LEU CG C 25.00 0.10 1 21 . 3 LEU HD1 H 0.90 0.03 1 22 . 3 LEU HD2 H 0.90 0.03 1 23 . 3 LEU C C 178.00 0.10 1 24 . 4 GLY N N 110.10 0.10 1 25 . 4 GLY H H 8.42 0.03 1 26 . 4 GLY CA C 45.60 0.10 1 27 . 4 GLY C C 173.40 0.10 1 28 . 5 SER N N 121.50 0.10 1 29 . 5 SER H H 7.88 0.03 1 30 . 5 SER CA C 60.10 0.10 1 31 . 5 SER HA H 4.27 0.03 1 32 . 5 SER CB C 65.00 0.10 1 33 . 6 MET CA C 56.10 0.10 1 34 . 6 MET HA H 4.51 0.03 1 35 . 6 MET CB C 32.30 0.10 1 36 . 6 MET HB2 H 1.64 0.03 1 37 . 6 MET HB3 H 1.64 0.03 1 38 . 6 MET CG C 32.20 0.10 1 39 . 6 MET HG2 H 2.62 0.03 2 40 . 6 MET HG3 H 2.54 0.03 2 41 . 6 MET C C 176.80 0.10 1 42 . 7 GLY N N 109.90 0.10 1 43 . 7 GLY H H 8.36 0.03 1 44 . 7 GLY CA C 45.60 0.10 1 45 . 7 GLY HA2 H 3.93 0.03 1 46 . 7 GLY HA3 H 3.93 0.03 1 47 . 7 GLY C C 176.60 0.10 1 48 . 8 GLU N N 121.30 0.10 1 49 . 8 GLU H H 8.32 0.03 1 50 . 8 GLU CA C 56.90 0.10 1 51 . 8 GLU HA H 4.25 0.03 1 52 . 8 GLU CB C 30.30 0.10 1 53 . 8 GLU HB2 H 2.04 0.03 2 54 . 8 GLU HB3 H 1.93 0.03 2 55 . 8 GLU CG C 36.30 0.10 1 56 . 8 GLU HG2 H 2.25 0.03 1 57 . 8 GLU HG3 H 2.25 0.03 1 58 . 8 GLU C C 176.80 0.10 1 59 . 9 LYS N N 122.20 0.10 1 60 . 9 LYS H H 8.38 0.03 1 61 . 9 LYS CA C 56.70 0.10 1 62 . 9 LYS HA H 4.18 0.03 1 63 . 9 LYS CB C 33.10 0.10 1 64 . 9 LYS HB2 H 1.75 0.03 2 65 . 9 LYS HB3 H 1.65 0.03 2 66 . 9 LYS CG C 25.00 0.10 1 67 . 9 LYS HG2 H 1.40 0.03 2 68 . 9 LYS HG3 H 1.30 0.03 2 69 . 9 LYS CD C 29.10 0.10 1 70 . 9 LYS HD2 H 1.55 0.03 1 71 . 9 LYS HD3 H 1.55 0.03 1 72 . 9 LYS CE C 42.10 0.10 1 73 . 9 LYS HE2 H 2.88 0.03 1 74 . 9 LYS HE3 H 2.88 0.03 1 75 . 9 LYS C C 176.10 0.10 1 76 . 10 GLN N N 121.30 0.10 1 77 . 10 GLN H H 8.34 0.03 1 78 . 10 GLN CA C 54.70 0.10 1 79 . 10 GLN HA H 4.30 0.03 1 80 . 10 GLN CB C 29.70 0.10 1 81 . 10 GLN HB2 H 2.05 0.03 2 82 . 10 GLN HB3 H 1.94 0.03 2 83 . 10 GLN CG C 34.00 0.10 1 84 . 10 GLN HG2 H 2.29 0.03 1 85 . 10 GLN HG3 H 2.29 0.03 1 86 . 10 GLN NE2 N 112.70 0.10 1 87 . 10 GLN HE21 H 7.49 0.03 2 88 . 10 GLN HE22 H 6.85 0.03 2 89 . 10 GLN C C 176.00 0.10 1 90 . 11 SER N N 117.50 0.10 1 91 . 11 SER H H 8.31 0.03 1 92 . 11 SER CA C 58.60 0.10 1 93 . 11 SER HA H 4.40 0.03 1 94 . 11 SER CB C 64.10 0.10 1 95 . 11 SER HB2 H 3.84 0.03 1 96 . 11 SER HB3 H 3.84 0.03 1 97 . 11 SER C C 174.50 0.10 1 98 . 12 LYS N N 123.10 0.10 1 99 . 12 LYS H H 8.30 0.03 1 100 . 12 LYS CA C 56.70 0.10 1 101 . 12 LYS HA H 4.28 0.03 1 102 . 12 LYS CB C 33.10 0.10 1 103 . 12 LYS HB2 H 1.76 0.03 1 104 . 12 LYS HB3 H 1.76 0.03 1 105 . 12 LYS CG C 24.60 0.10 1 106 . 12 LYS HG2 H 1.34 0.03 1 107 . 12 LYS HG3 H 1.34 0.03 1 108 . 12 LYS CD C 29.00 0.10 1 109 . 12 LYS HD2 H 1.59 0.03 1 110 . 12 LYS HD3 H 1.59 0.03 1 111 . 12 LYS C C 176.90 0.10 1 112 . 13 GLY N N 110.00 0.10 1 113 . 13 GLY H H 8.30 0.03 1 114 . 13 GLY CA C 45.30 0.10 1 115 . 13 GLY HA2 H 3.86 0.03 1 116 . 13 GLY HA3 H 3.86 0.03 1 117 . 13 GLY C C 173.40 0.10 1 118 . 14 TYR N N 120.70 0.10 1 119 . 14 TYR H H 7.94 0.03 1 120 . 14 TYR CA C 58.30 0.10 1 121 . 14 TYR HA H 4.43 0.03 1 122 . 14 TYR CB C 38.90 0.10 1 123 . 14 TYR HB2 H 2.99 0.03 2 124 . 14 TYR HB3 H 2.80 0.03 2 125 . 14 TYR HD1 H 7.00 0.03 1 126 . 14 TYR HD2 H 7.00 0.03 1 127 . 14 TYR HE1 H 6.44 0.03 1 128 . 14 TYR HE2 H 6.44 0.03 1 129 . 14 TYR CD1 C 133.20 0.10 1 130 . 14 TYR CE1 C 118.20 0.10 1 131 . 14 TYR C C 174.70 0.10 1 132 . 15 TRP N N 125.30 0.10 1 133 . 15 TRP H H 7.72 0.03 1 134 . 15 TRP CA C 57.00 0.10 1 135 . 15 TRP HA H 4.46 0.03 1 136 . 15 TRP CB C 30.10 0.10 1 137 . 15 TRP HB2 H 2.96 0.03 2 138 . 15 TRP HB3 H 2.91 0.03 2 139 . 15 TRP CD1 C 126.30 0.10 1 140 . 15 TRP CE3 C 120.70 0.10 1 141 . 15 TRP NE1 N 129.00 0.10 1 142 . 15 TRP HD1 H 6.67 0.03 1 143 . 15 TRP HE3 H 7.35 0.03 1 144 . 15 TRP CZ3 C 121.60 0.10 1 145 . 15 TRP CZ2 C 114.10 0.10 1 146 . 15 TRP HE1 H 9.78 0.03 1 147 . 15 TRP HZ3 H 6.96 0.03 1 148 . 15 TRP CH2 C 124.20 0.10 1 149 . 15 TRP HZ2 H 7.18 0.03 1 150 . 15 TRP HH2 H 6.96 0.03 1 151 . 15 TRP C C 175.00 0.10 1 152 . 16 GLN N N 125.40 0.10 1 153 . 16 GLN H H 8.06 0.03 1 154 . 16 GLN CA C 56.10 0.10 1 155 . 16 GLN HA H 3.95 0.03 1 156 . 16 GLN CB C 30.10 0.10 1 157 . 16 GLN HB2 H 1.93 0.03 2 158 . 16 GLN HB3 H 1.72 0.03 2 159 . 16 GLN CG C 34.00 0.10 1 160 . 16 GLN HG2 H 2.23 0.03 1 161 . 16 GLN HG3 H 2.23 0.03 1 162 . 16 GLN NE2 N 112.80 0.10 1 163 . 16 GLN HE21 H 7.13 0.03 2 164 . 16 GLN HE22 H 7.47 0.03 2 165 . 16 GLN C C 175.50 0.10 1 166 . 17 GLU N N 125.80 0.10 1 167 . 17 GLU H H 8.72 0.03 1 168 . 17 GLU CA C 56.80 0.10 1 169 . 17 GLU HA H 4.16 0.03 1 170 . 17 GLU CB C 29.90 0.10 1 171 . 17 GLU HB2 H 2.08 0.03 1 172 . 17 GLU HB3 H 1.87 0.03 1 173 . 17 GLU CG C 36.40 0.10 1 174 . 17 GLU HG2 H 2.33 0.03 1 175 . 17 GLU HG3 H 2.33 0.03 1 176 . 17 GLU C C 177.00 0.10 1 177 . 18 ASP N N 123.00 0.10 1 178 . 18 ASP H H 8.54 0.03 1 179 . 18 ASP CA C 55.60 0.10 1 180 . 18 ASP HA H 4.10 0.03 1 181 . 18 ASP CB C 40.90 0.10 1 182 . 18 ASP HB2 H 2.56 0.03 2 183 . 18 ASP HB3 H 2.41 0.03 2 184 . 18 ASP C C 177.50 0.10 1 185 . 19 GLU N N 117.80 0.10 1 186 . 19 GLU H H 8.55 0.03 1 187 . 19 GLU CA C 58.00 0.10 1 188 . 19 GLU HA H 3.98 0.03 1 189 . 19 GLU CB C 29.70 0.10 1 190 . 19 GLU HB2 H 2.01 0.03 2 191 . 19 GLU HB3 H 1.92 0.03 2 192 . 19 GLU CG C 36.60 0.10 1 193 . 19 GLU HG2 H 2.22 0.03 1 194 . 19 GLU HG3 H 2.22 0.03 1 195 . 19 GLU C C 176.40 0.10 1 196 . 20 ASP N N 119.20 0.10 1 197 . 20 ASP H H 7.92 0.03 1 198 . 20 ASP CA C 54.40 0.10 1 199 . 20 ASP HA H 4.66 0.03 1 200 . 20 ASP CB C 41.70 0.10 1 201 . 20 ASP HB2 H 2.83 0.03 1 202 . 20 ASP HB3 H 2.64 0.03 1 203 . 20 ASP C C 175.00 0.10 1 204 . 21 ALA N N 123.30 0.10 1 205 . 21 ALA H H 7.76 0.03 1 206 . 21 ALA CA C 49.80 0.10 1 207 . 21 ALA HA H 4.94 0.03 1 208 . 21 ALA HB H 1.31 0.03 1 209 . 21 ALA CB C 19.80 0.10 1 210 . 21 ALA C C 175.30 0.10 1 211 . 22 PRO CD C 49.40 0.10 1 212 . 22 PRO CA C 63.00 0.10 1 213 . 22 PRO HA H 4.54 0.03 1 214 . 22 PRO CB C 32.50 0.10 1 215 . 22 PRO HB2 H 2.33 0.03 2 216 . 22 PRO HB3 H 2.03 0.03 2 217 . 22 PRO CG C 27.10 0.10 1 218 . 22 PRO HG2 H 2.03 0.03 1 219 . 22 PRO HG3 H 2.03 0.03 1 220 . 22 PRO HD2 H 3.98 0.03 2 221 . 22 PRO HD3 H 3.62 0.03 2 222 . 22 PRO C C 176.00 0.10 1 223 . 23 ALA N N 120.50 0.10 1 224 . 23 ALA H H 7.56 0.03 1 225 . 23 ALA CA C 50.10 0.10 1 226 . 23 ALA HA H 4.57 0.03 1 227 . 23 ALA HB H 0.95 0.03 1 228 . 23 ALA CB C 22.80 0.10 1 229 . 23 ALA C C 175.50 0.10 1 230 . 24 CYS N N 123.10 0.10 1 231 . 24 CYS H H 8.35 0.03 1 232 . 24 CYS CA C 60.90 0.10 1 233 . 24 CYS HA H 3.99 0.03 1 234 . 24 CYS CB C 31.50 0.10 1 235 . 24 CYS HB2 H 3.10 0.03 1 236 . 24 CYS HB3 H 2.60 0.03 1 237 . 24 CYS C C 178.40 0.10 1 238 . 25 ASN N N 114.00 0.10 1 239 . 25 ASN H H 8.51 0.03 1 240 . 25 ASN CA C 57.30 0.10 1 241 . 25 ASN HA H 4.45 0.03 1 242 . 25 ASN CB C 40.50 0.10 1 243 . 25 ASN HB2 H 2.80 0.03 1 244 . 25 ASN HB3 H 2.60 0.03 1 245 . 25 ASN C C 174.10 0.10 1 246 . 26 GLY N N 113.60 0.10 1 247 . 26 GLY H H 9.97 0.03 1 248 . 26 GLY CA C 46.40 0.10 1 249 . 26 GLY HA2 H 4.15 0.03 2 250 . 26 GLY HA3 H 4.09 0.03 2 251 . 26 GLY C C 174.60 0.10 1 252 . 27 CYS N N 120.80 0.10 1 253 . 27 CYS H H 8.25 0.03 1 254 . 27 CYS CA C 59.00 0.10 1 255 . 27 CYS HA H 4.84 0.03 1 256 . 27 CYS CB C 33.40 0.10 1 257 . 27 CYS HB2 H 3.11 0.03 1 258 . 27 CYS HB3 H 2.52 0.03 1 259 . 27 CYS C C 177.20 0.10 1 260 . 28 GLY N N 112.80 0.10 1 261 . 28 GLY H H 7.71 0.03 1 262 . 28 GLY CA C 46.00 0.10 1 263 . 28 GLY HA2 H 4.08 0.03 2 264 . 28 GLY HA3 H 3.75 0.03 2 265 . 28 GLY C C 173.80 0.10 1 266 . 29 CYS N N 123.00 0.10 1 267 . 29 CYS H H 8.78 0.03 1 268 . 29 CYS CA C 58.30 0.10 1 269 . 29 CYS HA H 4.33 0.03 1 270 . 29 CYS CB C 27.80 0.10 1 271 . 29 CYS HB2 H 3.06 0.03 1 272 . 29 CYS HB3 H 2.79 0.03 1 273 . 29 CYS C C 173.00 0.10 1 274 . 30 VAL N N 122.60 0.10 1 275 . 30 VAL H H 8.16 0.03 1 276 . 30 VAL CA C 62.70 0.10 1 277 . 30 VAL HA H 3.81 0.03 1 278 . 30 VAL CB C 32.90 0.10 1 279 . 30 VAL HB H 1.93 0.03 1 280 . 30 VAL CG1 C 21.70 0.10 1 281 . 30 VAL HG1 H 0.95 0.03 1 282 . 30 VAL HG2 H 0.95 0.03 1 283 . 30 VAL C C 176.50 0.10 1 284 . 31 PHE N N 123.90 0.10 1 285 . 31 PHE H H 7.54 0.03 1 286 . 31 PHE CA C 59.70 0.10 1 287 . 31 PHE HA H 4.67 0.03 1 288 . 31 PHE CB C 38.50 0.10 1 289 . 31 PHE HB2 H 3.30 0.03 1 290 . 31 PHE HB3 H 2.59 0.03 1 291 . 31 PHE HD1 H 7.09 0.03 1 292 . 31 PHE HD2 H 7.09 0.03 1 293 . 31 PHE HE1 H 6.78 0.03 1 294 . 31 PHE HE2 H 6.78 0.03 1 295 . 31 PHE CD1 C 132.10 0.10 1 296 . 31 PHE CE1 C 131.00 0.10 1 297 . 31 PHE CZ C 127.70 0.10 1 298 . 31 PHE HZ H 6.65 0.03 1 299 . 31 PHE C C 176.70 0.10 1 300 . 32 THR N N 114.70 0.10 1 301 . 32 THR H H 8.39 0.03 1 302 . 32 THR CA C 60.20 0.10 1 303 . 32 THR HA H 4.78 0.03 1 304 . 32 THR CB C 71.10 0.10 1 305 . 32 THR HB H 4.69 0.03 1 306 . 32 THR HG2 H 1.20 0.03 1 307 . 32 THR CG2 C 21.60 0.10 1 308 . 32 THR C C 175.20 0.10 1 309 . 33 THR CA C 67.80 0.10 1 310 . 33 THR HA H 4.28 0.03 1 311 . 33 THR CB C 64.00 0.10 1 312 . 33 THR HB H 4.07 0.03 1 313 . 33 THR HG2 H 1.30 0.03 1 314 . 33 THR CG2 C 22.60 0.10 1 315 . 33 THR C C 175.80 0.10 1 316 . 34 THR CA C 62.70 0.10 1 317 . 34 THR HA H 4.38 0.03 1 318 . 34 THR CB C 68.00 0.10 1 319 . 34 THR HB H 4.31 0.03 1 320 . 34 THR HG2 H 1.16 0.03 1 321 . 34 THR CG2 C 22.20 0.10 1 322 . 34 THR C C 174.20 0.10 1 323 . 35 VAL N N 126.50 0.10 1 324 . 35 VAL H H 7.52 0.03 1 325 . 35 VAL CA C 62.60 0.10 1 326 . 35 VAL HA H 4.23 0.03 1 327 . 35 VAL CB C 32.70 0.10 1 328 . 35 VAL HB H 2.30 0.03 1 329 . 35 VAL HG1 H 1.03 0.03 1 330 . 35 VAL HG2 H 0.94 0.03 1 331 . 35 VAL CG1 C 22.00 0.10 1 332 . 35 VAL CG2 C 21.00 0.10 1 333 . 35 VAL C C 174.20 0.10 1 334 . 36 ARG N N 124.90 0.10 1 335 . 36 ARG H H 8.30 0.03 1 336 . 36 ARG CA C 56.00 0.10 1 337 . 36 ARG HA H 4.26 0.03 1 338 . 36 ARG CB C 31.80 0.10 1 339 . 36 ARG HB2 H 1.62 0.03 1 340 . 36 ARG HB3 H 1.62 0.03 1 341 . 36 ARG CG C 27.40 0.10 1 342 . 36 ARG HG2 H 1.48 0.03 1 343 . 36 ARG HG3 H 1.48 0.03 1 344 . 36 ARG CD C 43.10 0.10 1 345 . 36 ARG HD2 H 3.12 0.03 1 346 . 36 ARG HD3 H 3.12 0.03 1 347 . 36 ARG C C 175.60 0.10 1 348 . 37 ARG N N 118.70 0.10 1 349 . 37 ARG H H 7.82 0.03 1 350 . 37 ARG CA C 56.20 0.10 1 351 . 37 ARG HA H 3.42 0.03 1 352 . 37 ARG CB C 31.70 0.10 1 353 . 37 ARG HB2 H 0.98 0.03 2 354 . 37 ARG HB3 H 0.70 0.03 2 355 . 37 ARG CG C 26.20 0.10 1 356 . 37 ARG HG2 H 0.69 0.03 2 357 . 37 ARG HG3 H -0.56 0.03 2 358 . 37 ARG CD C 43.60 0.10 1 359 . 37 ARG HD2 H 2.69 0.03 2 360 . 37 ARG HD3 H 2.46 0.03 2 361 . 37 ARG C C 175.40 0.10 1 362 . 38 HIS N N 120.20 0.10 1 363 . 38 HIS H H 8.45 0.03 1 364 . 38 HIS CA C 54.60 0.10 1 365 . 38 HIS HA H 4.85 0.03 1 366 . 38 HIS CB C 32.60 0.10 1 367 . 38 HIS HB2 H 2.97 0.03 1 368 . 38 HIS HB3 H 2.61 0.03 1 369 . 38 HIS ND1 N 196.20 0.10 1 370 . 38 HIS CD2 C 121.10 0.10 1 371 . 38 HIS CE1 C 137.00 0.10 1 372 . 38 HIS NE2 N 188.80 0.10 1 373 . 38 HIS HD2 H 6.62 0.03 1 374 . 38 HIS HE1 H 8.01 0.03 1 375 . 38 HIS C C 173.90 0.10 1 376 . 39 HIS N N 117.60 0.10 1 377 . 39 HIS H H 8.88 0.03 1 378 . 39 HIS CA C 56.00 0.10 1 379 . 39 HIS HA H 5.16 0.03 1 380 . 39 HIS CB C 31.60 0.10 1 381 . 39 HIS HB2 H 2.44 0.03 1 382 . 39 HIS HB3 H 2.16 0.03 1 383 . 39 HIS ND1 N 195.80 0.10 1 384 . 39 HIS CD2 C 119.50 0.10 1 385 . 39 HIS CE1 C 136.50 0.10 1 386 . 39 HIS NE2 N 180.00 0.10 1 387 . 39 HIS HD2 H 6.50 0.03 1 388 . 39 HIS HE1 H 8.26 0.03 1 389 . 39 HIS C C 175.00 0.10 1 390 . 40 CYS N N 123.70 0.10 1 391 . 40 CYS H H 8.42 0.03 1 392 . 40 CYS CA C 59.10 0.10 1 393 . 40 CYS HA H 4.39 0.03 1 394 . 40 CYS CB C 31.60 0.10 1 395 . 40 CYS HB2 H 3.52 0.03 1 396 . 40 CYS HB3 H 2.76 0.03 1 397 . 40 CYS C C 177.40 0.10 1 398 . 41 ARG N N 130.30 0.10 1 399 . 41 ARG H H 9.32 0.03 1 400 . 41 ARG CA C 58.40 0.10 1 401 . 41 ARG HA H 4.32 0.03 1 402 . 41 ARG CB C 30.40 0.10 1 403 . 41 ARG HB2 H 2.06 0.03 2 404 . 41 ARG HB3 H 1.94 0.03 2 405 . 41 ARG CG C 29.40 0.10 1 406 . 41 ARG CD C 43.10 0.10 1 407 . 41 ARG HD2 H 3.55 0.03 2 408 . 41 ARG HD3 H 3.19 0.03 2 409 . 41 ARG C C 175.90 0.10 1 410 . 42 ASN N N 120.20 0.10 1 411 . 42 ASN H H 9.49 0.03 1 412 . 42 ASN CA C 56.40 0.10 1 413 . 42 ASN HA H 5.03 0.03 1 414 . 42 ASN CB C 39.90 0.10 1 415 . 42 ASN HB2 H 3.75 0.03 1 416 . 42 ASN HB3 H 2.27 0.03 1 417 . 42 ASN ND2 N 115.40 0.10 1 418 . 42 ASN HD21 H 8.84 0.03 2 419 . 42 ASN HD22 H 6.98 0.03 2 420 . 42 ASN C C 175.10 0.10 1 421 . 43 CYS N N 119.00 0.10 1 422 . 43 CYS H H 8.80 0.03 1 423 . 43 CYS CA C 59.50 0.10 1 424 . 43 CYS HA H 4.88 0.03 1 425 . 43 CYS CB C 32.90 0.10 1 426 . 43 CYS HB2 H 3.27 0.03 1 427 . 43 CYS HB3 H 2.75 0.03 1 428 . 43 CYS C C 176.40 0.10 1 429 . 44 GLY N N 111.80 0.10 1 430 . 44 GLY H H 7.83 0.03 1 431 . 44 GLY CA C 46.90 0.10 1 432 . 44 GLY HA2 H 4.32 0.03 2 433 . 44 GLY HA3 H 3.76 0.03 2 434 . 44 GLY C C 174.10 0.10 1 435 . 45 TYR N N 121.10 0.10 1 436 . 45 TYR H H 8.30 0.03 1 437 . 45 TYR CA C 59.80 0.10 1 438 . 45 TYR HA H 4.46 0.03 1 439 . 45 TYR CB C 38.80 0.10 1 440 . 45 TYR HB2 H 3.27 0.03 1 441 . 45 TYR HB3 H 2.94 0.03 1 442 . 45 TYR HD1 H 7.42 0.03 1 443 . 45 TYR HD2 H 7.42 0.03 1 444 . 45 TYR HE1 H 6.85 0.03 1 445 . 45 TYR HE2 H 6.85 0.03 1 446 . 45 TYR CD1 C 133.10 0.10 1 447 . 45 TYR CE1 C 118.20 0.10 1 448 . 45 TYR C C 174.80 0.10 1 449 . 46 VAL N N 118.40 0.10 1 450 . 46 VAL H H 8.21 0.03 1 451 . 46 VAL CA C 62.10 0.10 1 452 . 46 VAL HA H 4.41 0.03 1 453 . 46 VAL CB C 32.10 0.10 1 454 . 46 VAL HB H 1.72 0.03 1 455 . 46 VAL HG1 H 0.59 0.03 1 456 . 46 VAL HG2 H 0.48 0.03 1 457 . 46 VAL CG1 C 23.40 0.10 1 458 . 46 VAL CG2 C 22.40 0.10 1 459 . 46 VAL C C 175.90 0.10 1 460 . 47 LEU N N 129.80 0.10 1 461 . 47 LEU H H 8.96 0.03 1 462 . 47 LEU CA C 53.00 0.10 1 463 . 47 LEU HA H 6.00 0.03 1 464 . 47 LEU CB C 47.80 0.10 1 465 . 47 LEU HB2 H 2.06 0.03 1 466 . 47 LEU HB3 H 1.34 0.03 1 467 . 47 LEU CG C 29.10 0.10 1 468 . 47 LEU HG H 1.79 0.03 1 469 . 47 LEU HD1 H 1.04 0.03 1 470 . 47 LEU HD2 H 0.94 0.03 1 471 . 47 LEU CD1 C 26.50 0.10 1 472 . 47 LEU CD2 C 26.00 0.10 1 473 . 47 LEU C C 176.10 0.10 1 474 . 48 CYS N N 120.90 0.10 1 475 . 48 CYS H H 9.92 0.03 1 476 . 48 CYS CA C 57.90 0.10 1 477 . 48 CYS HA H 5.33 0.03 1 478 . 48 CYS CB C 31.50 0.10 1 479 . 48 CYS HB2 H 3.49 0.03 1 480 . 48 CYS HB3 H 2.64 0.03 1 481 . 48 CYS C C 177.50 0.10 1 482 . 49 GLY N N 109.20 0.10 1 483 . 49 GLY H H 9.83 0.03 1 484 . 49 GLY CA C 47.20 0.10 1 485 . 49 GLY HA2 H 3.97 0.03 2 486 . 49 GLY HA3 H 3.28 0.03 2 487 . 49 GLY C C 176.20 0.10 1 488 . 50 ASP N N 123.70 0.10 1 489 . 50 ASP H H 8.29 0.03 1 490 . 50 ASP CA C 57.70 0.10 1 491 . 50 ASP HA H 4.45 0.03 1 492 . 50 ASP CB C 41.40 0.10 1 493 . 50 ASP HB2 H 2.85 0.03 1 494 . 50 ASP HB3 H 2.71 0.03 1 495 . 50 ASP C C 178.30 0.10 1 496 . 51 CYS N N 121.70 0.10 1 497 . 51 CYS H H 8.00 0.03 1 498 . 51 CYS CA C 61.90 0.10 1 499 . 51 CYS HA H 4.29 0.03 1 500 . 51 CYS CB C 31.40 0.10 1 501 . 51 CYS HB2 H 3.41 0.03 1 502 . 51 CYS HB3 H 2.82 0.03 1 503 . 51 CYS C C 174.10 0.10 1 504 . 52 SER N N 113.00 0.10 1 505 . 52 SER H H 7.45 0.03 1 506 . 52 SER CA C 56.80 0.10 1 507 . 52 SER HA H 5.00 0.03 1 508 . 52 SER CB C 61.10 0.10 1 509 . 52 SER HB2 H 3.69 0.03 1 510 . 52 SER HB3 H 3.24 0.03 1 511 . 52 SER C C 173.30 0.10 1 512 . 53 ARG N N 119.20 0.10 1 513 . 53 ARG H H 8.32 0.03 1 514 . 53 ARG CA C 57.60 0.10 1 515 . 53 ARG HA H 3.99 0.03 1 516 . 53 ARG CB C 31.00 0.10 1 517 . 53 ARG HB2 H 1.52 0.03 2 518 . 53 ARG HB3 H 1.47 0.03 2 519 . 53 ARG CG C 27.30 0.10 1 520 . 53 ARG CD C 43.50 0.10 1 521 . 53 ARG HD2 H 3.06 0.03 2 522 . 53 ARG HD3 H 3.00 0.03 2 523 . 53 ARG C C 178.10 0.10 1 524 . 54 HIS N N 118.30 0.10 1 525 . 54 HIS H H 8.62 0.03 1 526 . 54 HIS CA C 56.70 0.10 1 527 . 54 HIS HA H 4.29 0.03 1 528 . 54 HIS CB C 30.10 0.10 1 529 . 54 HIS HB2 H 2.80 0.03 1 530 . 54 HIS HB3 H 2.23 0.03 1 531 . 54 HIS ND1 N 194.50 0.10 1 532 . 54 HIS CD2 C 120.70 0.10 1 533 . 54 HIS CE1 C 136.40 0.10 1 534 . 54 HIS NE2 N 183.50 0.10 1 535 . 54 HIS HD2 H 6.76 0.03 1 536 . 54 HIS HE1 H 7.95 0.03 1 537 . 54 HIS C C 174.60 0.10 1 538 . 55 ARG N N 118.00 0.10 1 539 . 55 ARG H H 8.22 0.03 1 540 . 55 ARG CA C 53.70 0.10 1 541 . 55 ARG HA H 5.20 0.03 1 542 . 55 ARG CB C 34.00 0.10 1 543 . 55 ARG HB2 H 1.59 0.03 1 544 . 55 ARG HB3 H 1.21 0.03 1 545 . 55 ARG CG C 27.20 0.10 1 546 . 55 ARG CD C 43.30 0.10 1 547 . 55 ARG HD2 H 2.92 0.03 1 548 . 55 ARG HD3 H 2.92 0.03 1 549 . 55 ARG C C 175.50 0.10 1 550 . 56 ALA N N 123.30 0.10 1 551 . 56 ALA H H 9.28 0.03 1 552 . 56 ALA CA C 51.90 0.10 1 553 . 56 ALA HA H 4.64 0.03 1 554 . 56 ALA HB H 1.43 0.03 1 555 . 56 ALA CB C 23.60 0.10 1 556 . 56 ALA C C 175.80 0.10 1 557 . 57 ALA N N 124.50 0.10 1 558 . 57 ALA H H 8.57 0.03 1 559 . 57 ALA CA C 52.10 0.10 1 560 . 57 ALA HA H 4.19 0.03 1 561 . 57 ALA HB H 1.24 0.03 1 562 . 57 ALA CB C 19.00 0.10 1 563 . 57 ALA C C 176.70 0.10 1 564 . 58 ILE N N 117.40 0.10 1 565 . 58 ILE H H 7.93 0.03 1 566 . 58 ILE CA C 58.70 0.10 1 567 . 58 ILE HA H 4.58 0.03 1 568 . 58 ILE CB C 39.10 0.10 1 569 . 58 ILE HB H 1.94 0.03 1 570 . 58 ILE CG1 C 26.90 0.10 1 571 . 58 ILE HG12 H 1.49 0.03 2 572 . 58 ILE HG13 H 0.94 0.03 2 573 . 58 ILE HD1 H 0.74 0.03 1 574 . 58 ILE CD1 C 15.50 0.10 1 575 . 58 ILE C C 174.80 0.10 1 576 . 59 PRO CD C 49.50 0.10 1 577 . 59 PRO CA C 64.50 0.10 1 578 . 59 PRO HA H 4.08 0.03 1 579 . 59 PRO CB C 31.90 0.10 1 580 . 59 PRO HB2 H 2.31 0.03 2 581 . 59 PRO HB3 H 1.96 0.03 2 582 . 59 PRO CG C 27.60 0.10 1 583 . 59 PRO HG2 H 2.00 0.03 1 584 . 59 PRO HG3 H 2.00 0.03 1 585 . 59 PRO HD2 H 3.82 0.03 2 586 . 59 PRO HD3 H 3.40 0.03 2 587 . 59 PRO C C 180.10 0.10 1 588 . 60 MET N N 117.60 0.10 1 589 . 60 MET H H 9.29 0.03 1 590 . 60 MET CA C 58.10 0.10 1 591 . 60 MET HA H 4.34 0.03 1 592 . 60 MET CB C 31.60 0.10 1 593 . 60 MET HB2 H 2.12 0.03 1 594 . 60 MET HB3 H 2.12 0.03 1 595 . 60 MET CG C 32.80 0.10 1 596 . 60 MET HG2 H 2.68 0.03 2 597 . 60 MET HG3 H 2.57 0.03 2 598 . 60 MET C C 177.20 0.10 1 599 . 61 ARG N N 116.20 0.10 1 600 . 61 ARG H H 7.69 0.03 1 601 . 61 ARG CA C 55.30 0.10 1 602 . 61 ARG HA H 4.60 0.03 1 603 . 61 ARG CB C 31.20 0.10 1 604 . 61 ARG HB2 H 2.22 0.03 1 605 . 61 ARG HB3 H 1.60 0.03 1 606 . 61 ARG CG C 28.10 0.10 1 607 . 61 ARG HG2 H 1.71 0.03 2 608 . 61 ARG HG3 H 1.62 0.03 2 609 . 61 ARG CD C 43.50 0.10 1 610 . 61 ARG HD2 H 3.23 0.03 1 611 . 61 ARG HD3 H 3.23 0.03 1 612 . 61 ARG C C 176.20 0.10 1 613 . 62 GLY N N 108.20 0.10 1 614 . 62 GLY H H 7.97 0.03 1 615 . 62 GLY CA C 46.10 0.10 1 616 . 62 GLY HA2 H 4.04 0.03 2 617 . 62 GLY HA3 H 3.80 0.03 2 618 . 62 GLY C C 173.70 0.10 1 619 . 63 ILE N N 121.80 0.10 1 620 . 63 ILE H H 7.37 0.03 1 621 . 63 ILE CA C 60.70 0.10 1 622 . 63 ILE HA H 4.29 0.03 1 623 . 63 ILE CB C 38.40 0.10 1 624 . 63 ILE HB H 1.80 0.03 1 625 . 63 ILE HG2 H 1.09 0.03 1 626 . 63 ILE CG2 C 17.90 0.10 1 627 . 63 ILE CG1 C 27.20 0.10 1 628 . 63 ILE HG12 H 1.46 0.03 2 629 . 63 ILE HG13 H 1.08 0.03 2 630 . 63 ILE HD1 H 0.90 0.03 1 631 . 63 ILE CD1 C 13.60 0.10 1 632 . 63 ILE C C 176.20 0.10 1 633 . 64 THR N N 119.00 0.10 1 634 . 64 THR H H 8.40 0.03 1 635 . 64 THR CA C 62.90 0.10 1 636 . 64 THR HA H 4.18 0.03 1 637 . 64 THR CB C 67.80 0.10 1 638 . 64 THR HB H 4.27 0.03 1 639 . 64 THR HG2 H 1.12 0.03 1 640 . 64 THR CG2 C 22.00 0.10 1 641 . 64 THR C C 174.40 0.10 1 642 . 65 GLU N N 123.90 0.10 1 643 . 65 GLU H H 7.73 0.03 1 644 . 65 GLU CA C 53.60 0.10 1 645 . 65 GLU HA H 4.72 0.03 1 646 . 65 GLU CB C 30.00 0.10 1 647 . 65 GLU HB2 H 2.01 0.03 1 648 . 65 GLU HB3 H 1.87 0.03 1 649 . 65 GLU CG C 36.20 0.10 1 650 . 65 GLU HG2 H 2.24 0.03 1 651 . 65 GLU HG3 H 2.24 0.03 1 652 . 65 GLU C C 173.50 0.10 1 653 . 66 PRO CD C 49.20 0.10 1 654 . 66 PRO CA C 62.20 0.10 1 655 . 66 PRO HA H 3.77 0.03 1 656 . 66 PRO CB C 32.40 0.10 1 657 . 66 PRO HB2 H 1.76 0.03 1 658 . 66 PRO HB3 H 1.76 0.03 1 659 . 66 PRO CG C 28.30 0.10 1 660 . 66 PRO HG2 H 2.11 0.03 2 661 . 66 PRO HG3 H 1.83 0.03 2 662 . 66 PRO HD2 H 3.93 0.03 2 663 . 66 PRO HD3 H 3.54 0.03 2 664 . 66 PRO C C 176.10 0.10 1 665 . 67 GLU N N 124.90 0.10 1 666 . 67 GLU H H 8.02 0.03 1 667 . 67 GLU CA C 54.80 0.10 1 668 . 67 GLU HA H 4.70 0.03 1 669 . 67 GLU CB C 34.90 0.10 1 670 . 67 GLU HB2 H 2.24 0.03 1 671 . 67 GLU HB3 H 1.67 0.03 1 672 . 67 GLU CG C 36.60 0.10 1 673 . 67 GLU HG2 H 2.38 0.03 2 674 . 67 GLU HG3 H 2.34 0.03 2 675 . 67 GLU C C 174.90 0.10 1 676 . 68 ARG N N 120.80 0.10 1 677 . 68 ARG H H 8.79 0.03 1 678 . 68 ARG CA C 58.60 0.10 1 679 . 68 ARG HA H 4.25 0.03 1 680 . 68 ARG CB C 31.60 0.10 1 681 . 68 ARG HB2 H 1.84 0.03 2 682 . 68 ARG HB3 H 1.82 0.03 2 683 . 68 ARG CG C 28.40 0.10 1 684 . 68 ARG HG2 H 1.24 0.03 1 685 . 68 ARG HG3 H 1.24 0.03 1 686 . 68 ARG CD C 45.50 0.10 1 687 . 68 ARG C C 175.10 0.10 1 688 . 69 VAL N N 116.70 0.10 1 689 . 69 VAL H H 7.86 0.03 1 690 . 69 VAL CA C 57.90 0.10 1 691 . 69 VAL HA H 6.01 0.03 1 692 . 69 VAL CB C 37.60 0.10 1 693 . 69 VAL HB H 2.36 0.03 1 694 . 69 VAL HG1 H 1.04 0.03 1 695 . 69 VAL HG2 H 0.81 0.03 1 696 . 69 VAL CG1 C 23.00 0.10 1 697 . 69 VAL CG2 C 19.40 0.10 1 698 . 69 VAL C C 175.30 0.10 1 699 . 70 CYS N N 120.30 0.10 1 700 . 70 CYS H H 9.63 0.03 1 701 . 70 CYS CA C 57.40 0.10 1 702 . 70 CYS HA H 5.02 0.03 1 703 . 70 CYS CB C 32.70 0.10 1 704 . 70 CYS HB2 H 3.52 0.03 1 705 . 70 CYS HB3 H 2.97 0.03 1 706 . 70 CYS C C 175.10 0.10 1 707 . 71 ASP N N 120.40 0.10 1 708 . 71 ASP H H 8.31 0.03 1 709 . 71 ASP CA C 58.60 0.10 1 710 . 71 ASP HA H 4.30 0.03 1 711 . 71 ASP CB C 40.30 0.10 1 712 . 71 ASP HB2 H 2.75 0.03 1 713 . 71 ASP HB3 H 2.75 0.03 1 714 . 71 ASP C C 178.10 0.10 1 715 . 72 ALA N N 123.40 0.10 1 716 . 72 ALA H H 8.38 0.03 1 717 . 72 ALA CA C 55.80 0.10 1 718 . 72 ALA HA H 4.17 0.03 1 719 . 72 ALA HB H 1.54 0.03 1 720 . 72 ALA CB C 18.70 0.10 1 721 . 72 ALA C C 181.50 0.10 1 722 . 73 CYS N N 124.20 0.10 1 723 . 73 CYS H H 9.30 0.03 1 724 . 73 CYS CA C 65.60 0.10 1 725 . 73 CYS HA H 3.93 0.03 1 726 . 73 CYS CB C 29.30 0.10 1 727 . 73 CYS HB2 H 3.20 0.03 1 728 . 73 CYS HB3 H 2.65 0.03 1 729 . 73 CYS C C 177.00 0.10 1 730 . 74 TYR N N 120.50 0.10 1 731 . 74 TYR H H 8.96 0.03 1 732 . 74 TYR CA C 62.40 0.10 1 733 . 74 TYR HA H 3.81 0.03 1 734 . 74 TYR CB C 38.10 0.10 1 735 . 74 TYR HB2 H 2.92 0.03 1 736 . 74 TYR HB3 H 2.92 0.03 1 737 . 74 TYR HD1 H 6.61 0.03 1 738 . 74 TYR HD2 H 6.61 0.03 1 739 . 74 TYR HE1 H 6.69 0.03 1 740 . 74 TYR HE2 H 6.69 0.03 1 741 . 74 TYR CD1 C 132.40 0.10 1 742 . 74 TYR CE1 C 118.00 0.10 1 743 . 74 TYR C C 177.00 0.10 1 744 . 75 LEU N N 116.90 0.10 1 745 . 75 LEU H H 7.59 0.03 1 746 . 75 LEU CA C 57.70 0.10 1 747 . 75 LEU HA H 3.71 0.03 1 748 . 75 LEU CB C 41.90 0.10 1 749 . 75 LEU HB2 H 1.79 0.03 1 750 . 75 LEU HB3 H 1.55 0.03 1 751 . 75 LEU CG C 27.00 0.10 1 752 . 75 LEU HG H 1.78 0.03 1 753 . 75 LEU HD1 H 0.89 0.03 1 754 . 75 LEU HD2 H 0.84 0.03 1 755 . 75 LEU CD1 C 25.00 0.10 1 756 . 75 LEU CD2 C 23.50 0.10 1 757 . 75 LEU C C 179.70 0.10 1 758 . 76 ALA N N 122.40 0.10 1 759 . 76 ALA H H 7.72 0.03 1 760 . 76 ALA CA C 54.90 0.10 1 761 . 76 ALA HA H 4.07 0.03 1 762 . 76 ALA HB H 1.43 0.03 1 763 . 76 ALA CB C 18.70 0.10 1 764 . 76 ALA C C 180.50 0.10 1 765 . 77 LEU N N 119.40 0.10 1 766 . 77 LEU H H 8.52 0.03 1 767 . 77 LEU CA C 56.80 0.10 1 768 . 77 LEU HA H 4.09 0.03 1 769 . 77 LEU CB C 42.40 0.10 1 770 . 77 LEU HB2 H 1.67 0.03 1 771 . 77 LEU HB3 H 1.46 0.03 1 772 . 77 LEU CG C 27.70 0.10 1 773 . 77 LEU HG H 1.77 0.03 1 774 . 77 LEU HD1 H 0.93 0.03 1 775 . 77 LEU HD2 H 0.75 0.03 1 776 . 77 LEU CD1 C 23.10 0.10 1 777 . 77 LEU CD2 C 26.60 0.10 1 778 . 77 LEU C C 179.00 0.10 1 779 . 78 ARG N N 119.40 0.10 1 780 . 78 ARG H H 7.71 0.03 1 781 . 78 ARG CA C 57.50 0.10 1 782 . 78 ARG HA H 4.07 0.03 1 783 . 78 ARG CB C 29.90 0.10 1 784 . 78 ARG HB2 H 1.58 0.03 2 785 . 78 ARG HB3 H 1.52 0.03 2 786 . 78 ARG CG C 26.50 0.10 1 787 . 78 ARG HG2 H 1.35 0.03 2 788 . 78 ARG HG3 H 1.31 0.03 2 789 . 78 ARG CD C 43.30 0.10 1 790 . 78 ARG HD2 H 2.86 0.03 2 791 . 78 ARG HD3 H 2.75 0.03 2 792 . 78 ARG C C 177.40 0.10 1 793 . 79 SER N N 115.00 0.10 1 794 . 79 SER H H 7.82 0.03 1 795 . 79 SER CA C 59.50 0.10 1 796 . 79 SER HA H 4.37 0.03 1 797 . 79 SER CB C 63.70 0.10 1 798 . 79 SER HB2 H 4.39 0.03 1 799 . 79 SER HB3 H 4.39 0.03 1 800 . 79 SER C C 175.00 0.10 1 801 . 80 SER N N 117.00 0.10 1 802 . 80 SER H H 8.01 0.03 1 803 . 80 SER CA C 59.30 0.10 1 804 . 80 SER HA H 4.40 0.03 1 805 . 80 SER CB C 63.90 0.10 1 806 . 80 SER HB2 H 4.43 0.03 1 807 . 80 SER HB3 H 4.43 0.03 1 808 . 80 SER C C 174.40 0.10 1 809 . 81 ASN N N 120.50 0.10 1 810 . 81 ASN H H 8.25 0.03 1 811 . 81 ASN CA C 53.80 0.10 1 812 . 81 ASN HA H 4.69 0.03 1 813 . 81 ASN CB C 38.90 0.10 1 814 . 81 ASN HB2 H 2.83 0.03 2 815 . 81 ASN HB3 H 2.76 0.03 2 816 . 81 ASN ND2 N 112.90 0.10 1 817 . 81 ASN HD21 H 7.59 0.03 2 818 . 81 ASN HD22 H 6.93 0.03 2 819 . 81 ASN C C 175.20 0.10 1 820 . 82 MET N N 120.60 0.10 1 821 . 82 MET H H 8.21 0.03 1 822 . 82 MET CA C 55.80 0.10 1 823 . 82 MET HA H 4.43 0.03 1 824 . 82 MET CB C 32.80 0.10 1 825 . 82 MET HB2 H 2.11 0.03 1 826 . 82 MET HB3 H 1.99 0.03 1 827 . 82 MET CG C 32.80 0.10 1 828 . 82 MET HG2 H 2.59 0.03 2 829 . 82 MET HG3 H 2.52 0.03 2 830 . 82 MET C C 176.00 0.10 1 831 . 83 ALA N N 125.00 0.10 1 832 . 83 ALA H H 8.24 0.03 1 833 . 83 ALA CA C 53.00 0.10 1 834 . 83 ALA HA H 4.32 0.03 1 835 . 83 ALA HB H 1.40 0.03 1 836 . 83 ALA CB C 19.40 0.10 1 837 . 83 ALA C C 178.10 0.10 1 838 . 84 GLY N N 109.20 0.10 1 839 . 84 GLY H H 8.35 0.03 1 840 . 84 GLY CA C 45.40 0.10 1 841 . 84 GLY HA2 H 3.93 0.03 1 842 . 84 GLY HA3 H 3.93 0.03 1 stop_ save_