data_7371 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure: Northeast Structural Genomics Consortium Target SiR5 ; _BMRB_accession_number 7371 _BMRB_flat_file_name bmr7371.str _Entry_type original _Submission_date 2007-02-23 _Accession_date 2007-06-12 _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 Wang L. . . 2 Rossi P. . . 3 Chen C. X. . 4 Nwosu C. . . 5 Cunningham K. . . 6 Ma L. -C. . 7 Xiao R. . . 8 Liu J. . . 9 Baran M. C. . 10 Swapna G. V.T. . 11 Acton T. B. . 12 Burkhard R. . . 13 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 420 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-09 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Northeast Structural Genomics Consortium Target SiR5' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang L. . . 2 Rossi P. . . 3 Chen C. X. . 4 Nwosu C. . . 5 Cunningham K. . . 6 Ma L. -C. . 7 Xiao R. . . 8 Liu J. . . 9 Baran M. C. . 10 Swapna G. V.T. . 11 Acton T. B. . 12 Burkhard R. . . 13 Montelione G. T. . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SiR5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SiR5 $SiR5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SiR5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SiR5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MMFLRKVEGPRSVTLPDGSI MTRADLPPANTRRWVASRKI AVVRGVIYGLITLAEAKQTY GLSDEEFNSWVSALAEHGKD ALKVTALKKYRQLLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 PHE 4 LEU 5 ARG 6 LYS 7 VAL 8 GLU 9 GLY 10 PRO 11 ARG 12 SER 13 VAL 14 THR 15 LEU 16 PRO 17 ASP 18 GLY 19 SER 20 ILE 21 MET 22 THR 23 ARG 24 ALA 25 ASP 26 LEU 27 PRO 28 PRO 29 ALA 30 ASN 31 THR 32 ARG 33 ARG 34 TRP 35 VAL 36 ALA 37 SER 38 ARG 39 LYS 40 ILE 41 ALA 42 VAL 43 VAL 44 ARG 45 GLY 46 VAL 47 ILE 48 TYR 49 GLY 50 LEU 51 ILE 52 THR 53 LEU 54 ALA 55 GLU 56 ALA 57 LYS 58 GLN 59 THR 60 TYR 61 GLY 62 LEU 63 SER 64 ASP 65 GLU 66 GLU 67 PHE 68 ASN 69 SER 70 TRP 71 VAL 72 SER 73 ALA 74 LEU 75 ALA 76 GLU 77 HIS 78 GLY 79 LYS 80 ASP 81 ALA 82 LEU 83 LYS 84 VAL 85 THR 86 ALA 87 LEU 88 LYS 89 LYS 90 TYR 91 ARG 92 GLN 93 LEU 94 LEU 95 GLU 96 HIS 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2OA4 "Solution Nmr Structure: Northeast Structural Genomics Consortium Target Sir5" 100.00 101 100.00 100.00 2.52e-67 GB AAV94963 "hypothetical protein SPO1678 [Ruegeria pomeroyi DSS-3]" 92.08 93 98.92 98.92 1.01e-59 REF WP_011047413 "hypothetical protein [Ruegeria pomeroyi]" 92.08 93 98.92 98.92 1.01e-59 REF YP_166917 "hypothetical protein SPO1678 [Ruegeria pomeroyi DSS-3]" 92.08 93 98.92 98.92 1.01e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $SiR5 . 89184 . Bacteria Silicibacter Silicibacter pomeroyi SPO1678 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 $SiR5 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0mM U-13C, 15N SiR5, 5% D2O, 95% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SiR5 1.0 mM '[U-13C; U-15N]' NaCl 0.1 mM . D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.150mM 5%-13C, 15N SiR5, 5% D2O, 95% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SiR5 1.150 mM '[U-5% 13C; U-15N]' NaCl 0.1 M . D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address 'Varian Inc.' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.2 loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 2.11.2 loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2005 loop_ _Vendor _Address _Electronic_address Delaglio . . stop_ loop_ _Task processing stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Moseley et al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address 'Huang et al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_spectrometer_2 _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_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_CccoNH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name CccoNH-TOCSY _Sample_label . save_ save_3D-HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCACB _Sample_label . save_ save_HNcoCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCACB _Sample_label . save_ save_HBHAcoNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _Sample_label . save_ save_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_C13_HSQC_noct_Stereospecific_VL_Me_assign_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'C13_HSQC_noct Stereospecific VL Me assign' _Sample_label . save_ save_Het-NOE,_T1/Tirho_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'Het-NOE, T1/Tirho' _Sample_label . save_ save_C13_Aromatic_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 Aromatic NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_13C-separated_NOESY 3D_15N-separated_NOESY HCCH-TOCSY HCCH-COSY CccoNH-TOCSY 3D-HNCACB HNcoCACB HBHAcoNH HNCA HNCO 'C13_HSQC_noct Stereospecific VL Me assign' 'Het-NOE, T1/Tirho' 'C13 Aromatic NOESY' stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SiR5 _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 2 MET HA H 4.452 0.03 1 2 2 2 MET HB2 H 1.923 0.03 2 3 2 2 MET HB3 H 1.919 0.03 2 4 2 2 MET C C 175.069 0.5 1 5 2 2 MET CA C 55.325 0.5 1 6 2 2 MET CB C 33.211 0.5 1 7 3 3 PHE H H 8.402 0.03 1 8 3 3 PHE HA H 4.602 0.03 1 9 3 3 PHE HB2 H 3.050 0.03 2 10 3 3 PHE HB3 H 2.974 0.03 2 11 3 3 PHE HD1 H 7.196 0.03 3 12 3 3 PHE HD2 H 7.202 0.03 3 13 3 3 PHE HE1 H 7.285 0.03 3 14 3 3 PHE HE2 H 7.298 0.03 3 15 3 3 PHE C C 174.988 0.5 1 16 3 3 PHE CA C 57.676 0.5 1 17 3 3 PHE CB C 39.625 0.5 1 18 3 3 PHE CD1 C 132.803 0.5 3 19 3 3 PHE CD2 C 132.803 0.5 3 20 3 3 PHE CE1 C 130.927 0.5 3 21 3 3 PHE CE2 C 130.927 0.5 3 22 3 3 PHE N N 122.907 0.5 1 23 4 4 LEU H H 8.201 0.03 1 24 4 4 LEU HA H 4.305 0.03 1 25 4 4 LEU HB2 H 1.508 0.03 2 26 4 4 LEU HB3 H 1.507 0.03 2 27 4 4 LEU HD1 H 0.877 0.03 1 28 4 4 LEU HD2 H 0.834 0.03 1 29 4 4 LEU HG H 0.880 0.03 1 30 4 4 LEU C C 176.379 0.5 1 31 4 4 LEU CA C 54.780 0.5 1 32 4 4 LEU CB C 42.661 0.5 1 33 4 4 LEU CD1 C 24.890 0.5 1 34 4 4 LEU CD2 C 23.845 0.5 1 35 4 4 LEU CG C 26.930 0.5 1 36 4 4 LEU N N 125.034 0.5 1 37 5 5 ARG H H 8.243 0.03 1 38 5 5 ARG HA H 4.258 0.03 1 39 5 5 ARG HB2 H 1.767 0.03 2 40 5 5 ARG HB3 H 1.721 0.03 2 41 5 5 ARG HD2 H 3.193 0.03 2 42 5 5 ARG HD3 H 3.188 0.03 2 43 5 5 ARG HG2 H 1.592 0.03 2 44 5 5 ARG HG3 H 1.591 0.03 2 45 5 5 ARG C C 175.819 0.5 1 46 5 5 ARG CA C 55.960 0.5 1 47 5 5 ARG CB C 30.885 0.5 1 48 5 5 ARG CD C 43.363 0.5 1 49 5 5 ARG CG C 26.730 0.5 1 50 5 5 ARG N N 122.796 0.5 1 51 6 6 LYS H H 8.405 0.03 1 52 6 6 LYS HA H 4.302 0.03 1 53 6 6 LYS HB2 H 1.770 0.03 2 54 6 6 LYS HB3 H 1.729 0.03 2 55 6 6 LYS HD2 H 1.658 0.03 2 56 6 6 LYS HD3 H 1.661 0.03 2 57 6 6 LYS HE2 H 2.957 0.03 2 58 6 6 LYS HE3 H 2.961 0.03 2 59 6 6 LYS HG2 H 1.404 0.03 2 60 6 6 LYS HG3 H 1.341 0.03 2 61 6 6 LYS C C 176.324 0.5 1 62 6 6 LYS CA C 56.315 0.5 1 63 6 6 LYS CB C 33.224 0.5 1 64 6 6 LYS CD C 29.087 0.5 1 65 6 6 LYS CE C 42.029 0.5 1 66 6 6 LYS CG C 24.555 0.5 1 67 6 6 LYS N N 124.031 0.5 1 68 7 7 VAL H H 8.252 0.03 1 69 7 7 VAL HA H 4.103 0.03 1 70 7 7 VAL HB H 2.019 0.03 1 71 7 7 VAL HG1 H 0.895 0.03 1 72 7 7 VAL HG2 H 0.903 0.03 1 73 7 7 VAL C C 175.885 0.5 1 74 7 7 VAL CA C 62.092 0.5 1 75 7 7 VAL CB C 32.930 0.5 1 76 7 7 VAL CG1 C 21.129 0.5 1 77 7 7 VAL CG2 C 20.650 0.5 1 78 7 7 VAL N N 122.743 0.5 1 79 8 8 GLU H H 8.550 0.03 1 80 8 8 GLU HA H 4.362 0.03 1 81 8 8 GLU HB2 H 2.050 0.03 2 82 8 8 GLU HB3 H 1.918 0.03 2 83 8 8 GLU HG2 H 2.269 0.03 2 84 8 8 GLU HG3 H 2.272 0.03 2 85 8 8 GLU C C 176.462 0.5 1 86 8 8 GLU CA C 56.312 0.5 1 87 8 8 GLU CB C 30.880 0.5 1 88 8 8 GLU CG C 36.121 0.5 1 89 8 8 GLU N N 125.884 0.5 1 90 9 9 GLY H H 8.352 0.03 1 91 9 9 GLY HA2 H 4.189 0.03 2 92 9 9 GLY HA3 H 4.078 0.03 2 93 9 9 GLY CA C 44.512 0.5 1 94 9 9 GLY N N 110.583 0.5 1 95 10 10 PRO HA H 4.527 0.03 1 96 10 10 PRO HB2 H 2.350 0.03 2 97 10 10 PRO HB3 H 2.005 0.03 2 98 10 10 PRO HD2 H 3.726 0.03 2 99 10 10 PRO HD3 H 3.630 0.03 2 100 10 10 PRO HG2 H 2.030 0.03 2 101 10 10 PRO HG3 H 2.032 0.03 2 102 10 10 PRO C C 177.015 0.5 1 103 10 10 PRO CA C 62.902 0.5 1 104 10 10 PRO CB C 32.325 0.5 1 105 10 10 PRO CD C 49.720 0.5 1 106 10 10 PRO CG C 27.391 0.5 1 107 11 11 ARG H H 8.744 0.03 1 108 11 11 ARG HA H 4.255 0.03 1 109 11 11 ARG HB2 H 1.901 0.03 2 110 11 11 ARG HB3 H 1.872 0.03 2 111 11 11 ARG HD2 H 3.244 0.03 2 112 11 11 ARG HD3 H 3.251 0.03 2 113 11 11 ARG HG2 H 1.642 0.03 2 114 11 11 ARG HG3 H 1.691 0.03 2 115 11 11 ARG C C 176.074 0.5 1 116 11 11 ARG CA C 57.206 0.5 1 117 11 11 ARG CB C 30.947 0.5 1 118 11 11 ARG CD C 43.273 0.5 1 119 11 11 ARG CG C 27.560 0.5 1 120 11 11 ARG N N 120.585 0.5 1 121 12 12 SER H H 7.815 0.03 1 122 12 12 SER HA H 5.110 0.03 1 123 12 12 SER HB2 H 3.699 0.03 2 124 12 12 SER HB3 H 3.704 0.03 2 125 12 12 SER C C 172.591 0.5 1 126 12 12 SER CA C 56.673 0.5 1 127 12 12 SER CB C 66.020 0.5 1 128 12 12 SER N N 112.433 0.5 1 129 13 13 VAL H H 8.765 0.03 1 130 13 13 VAL HA H 4.658 0.03 1 131 13 13 VAL HB H 2.086 0.03 1 132 13 13 VAL HG1 H 0.827 0.03 1 133 13 13 VAL HG2 H 0.733 0.03 1 134 13 13 VAL C C 173.794 0.5 1 135 13 13 VAL CA C 59.992 0.5 1 136 13 13 VAL CB C 35.652 0.5 1 137 13 13 VAL CG1 C 21.572 0.5 1 138 13 13 VAL CG2 C 19.546 0.5 1 139 13 13 VAL N N 114.513 0.5 1 140 14 14 THR H H 8.432 0.03 1 141 14 14 THR HA H 4.765 0.03 1 142 14 14 THR HB H 3.895 0.03 1 143 14 14 THR HG2 H 1.174 0.03 1 144 14 14 THR C C 174.361 0.5 1 145 14 14 THR CA C 61.743 0.5 1 146 14 14 THR CB C 69.230 0.5 1 147 14 14 THR CG2 C 21.544 0.5 1 148 14 14 THR N N 119.014 0.5 1 149 15 15 LEU H H 9.125 0.03 1 150 15 15 LEU HA H 4.036 0.03 1 151 15 15 LEU HB2 H 1.679 0.03 2 152 15 15 LEU HB3 H 1.338 0.03 2 153 15 15 LEU HD1 H 0.633 0.03 1 154 15 15 LEU HD2 H 0.438 0.03 1 155 15 15 LEU HG H 1.166 0.03 1 156 15 15 LEU CA C 54.088 0.5 1 157 15 15 LEU CB C 39.661 0.5 1 158 15 15 LEU CD1 C 24.997 0.5 1 159 15 15 LEU CD2 C 23.512 0.5 1 160 15 15 LEU CG C 28.445 0.5 1 161 15 15 LEU N N 129.356 0.5 1 162 16 16 PRO HA H 4.249 0.03 1 163 16 16 PRO HB2 H 2.394 0.03 2 164 16 16 PRO HB3 H 1.871 0.03 2 165 16 16 PRO HD2 H 3.426 0.03 2 166 16 16 PRO HD3 H 3.279 0.03 2 167 16 16 PRO HG2 H 2.172 0.03 2 168 16 16 PRO HG3 H 2.042 0.03 2 169 16 16 PRO C C 176.610 0.5 1 170 16 16 PRO CA C 65.562 0.5 1 171 16 16 PRO CB C 31.786 0.5 1 172 16 16 PRO CD C 50.752 0.5 1 173 16 16 PRO CG C 28.023 0.5 1 174 17 17 ASP H H 7.450 0.03 1 175 17 17 ASP HA H 4.480 0.03 1 176 17 17 ASP HB2 H 3.041 0.03 2 177 17 17 ASP HB3 H 2.548 0.03 2 178 17 17 ASP C C 177.060 0.5 1 179 17 17 ASP CA C 53.124 0.5 1 180 17 17 ASP CB C 39.728 0.5 1 181 17 17 ASP N N 112.910 0.5 1 182 18 18 GLY H H 8.450 0.03 1 183 18 18 GLY HA2 H 4.274 0.03 2 184 18 18 GLY HA3 H 3.449 0.03 2 185 18 18 GLY C C 174.208 0.5 1 186 18 18 GLY CA C 44.898 0.5 1 187 18 18 GLY N N 109.584 0.5 1 188 19 19 SER H H 8.139 0.03 1 189 19 19 SER HA H 4.302 0.03 1 190 19 19 SER HB2 H 3.892 0.03 2 191 19 19 SER HB3 H 3.794 0.03 2 192 19 19 SER C C 171.644 0.5 1 193 19 19 SER CA C 58.868 0.5 1 194 19 19 SER CB C 63.889 0.5 1 195 19 19 SER N N 118.145 0.5 1 196 20 20 ILE H H 8.294 0.03 1 197 20 20 ILE HA H 4.923 0.03 1 198 20 20 ILE HB H 1.686 0.03 1 199 20 20 ILE HD1 H 0.771 0.03 1 200 20 20 ILE HG12 H 1.468 0.03 2 201 20 20 ILE HG13 H 1.161 0.03 2 202 20 20 ILE HG2 H 0.788 0.03 1 203 20 20 ILE C C 176.543 0.5 1 204 20 20 ILE CA C 59.622 0.5 1 205 20 20 ILE CB C 40.026 0.5 1 206 20 20 ILE CD1 C 12.912 0.5 1 207 20 20 ILE CG1 C 27.371 0.5 1 208 20 20 ILE CG2 C 17.988 0.5 1 209 20 20 ILE N N 118.768 0.5 1 210 21 21 MET H H 9.017 0.03 1 211 21 21 MET HA H 4.951 0.03 1 212 21 21 MET HB2 H 1.810 0.03 2 213 21 21 MET HB3 H 1.711 0.03 2 214 21 21 MET HE H 2.117 0.03 1 215 21 21 MET HG2 H 2.685 0.03 2 216 21 21 MET HG3 H 2.499 0.03 1 217 21 21 MET C C 174.507 0.5 1 218 21 21 MET CA C 54.732 0.5 1 219 21 21 MET CB C 35.991 0.5 1 220 21 21 MET CE C 17.84 0.5 1 221 21 21 MET CG C 33.651 0.5 1 222 21 21 MET N N 127.497 0.5 1 223 22 22 THR H H 9.218 0.03 1 224 22 22 THR HA H 5.051 0.03 1 225 22 22 THR HB H 4.628 0.03 1 226 22 22 THR HG2 H 1.210 0.03 1 227 22 22 THR C C 176.106 0.5 1 228 22 22 THR CA C 60.062 0.5 1 229 22 22 THR CB C 72.473 0.5 1 230 22 22 THR CG2 C 20.882 0.5 1 231 22 22 THR N N 115.588 0.5 1 232 23 23 ARG H H 9.105 0.03 1 233 23 23 ARG HA H 3.919 0.03 1 234 23 23 ARG HB2 H 2.014 0.03 2 235 23 23 ARG HB3 H 1.861 0.03 2 236 23 23 ARG HD2 H 3.237 0.03 2 237 23 23 ARG HD3 H 3.211 0.03 2 238 23 23 ARG HG2 H 1.516 0.03 2 239 23 23 ARG C C 178.163 0.5 1 240 23 23 ARG CA C 60.039 0.5 1 241 23 23 ARG CB C 29.396 0.5 1 242 23 23 ARG CD C 43.065 0.5 1 243 23 23 ARG CG C 26.96 0.5 1 244 23 23 ARG N N 119.113 0.5 1 245 24 24 ALA H H 7.996 0.03 1 246 24 24 ALA HA H 4.202 0.03 1 247 24 24 ALA HB H 1.341 0.03 1 248 24 24 ALA C C 177.848 0.5 1 249 24 24 ALA CA C 53.941 0.5 1 250 24 24 ALA CB C 18.207 0.5 1 251 24 24 ALA N N 121.414 0.5 1 252 25 25 ASP H H 7.714 0.03 1 253 25 25 ASP HA H 4.569 0.03 1 254 25 25 ASP HB2 H 2.905 0.03 2 255 25 25 ASP HB3 H 2.900 0.03 2 256 25 25 ASP C C 176.497 0.5 1 257 25 25 ASP CA C 55.162 0.5 1 258 25 25 ASP CB C 42.355 0.5 1 259 25 25 ASP N N 115.187 0.5 1 260 26 26 LEU H H 7.331 0.03 1 261 26 26 LEU HA H 4.426 0.03 1 262 26 26 LEU HB2 H 1.979 0.03 2 263 26 26 LEU HB3 H 1.782 0.03 2 264 26 26 LEU HD1 H 1.086 0.03 1 265 26 26 LEU HD2 H 0.922 0.03 1 266 26 26 LEU HG H 1.719 0.03 1 267 26 26 LEU CA C 52.802 0.5 1 268 26 26 LEU CB C 40.125 0.5 1 269 26 26 LEU CD1 C 26.758 0.5 1 270 26 26 LEU CD2 C 24.119 0.5 1 271 26 26 LEU CG C 27.333 0.5 1 272 26 26 LEU N N 119.714 0.5 1 273 27 27 PRO HA H 4.779 0.03 1 274 27 27 PRO HB2 H 2.166 0.03 2 275 27 27 PRO HB3 H 1.905 0.03 2 276 27 27 PRO HD2 H 3.833 0.03 2 277 27 27 PRO HD3 H 3.663 0.03 2 278 27 27 PRO HG2 H 2.169 0.03 2 279 27 27 PRO HG3 H 2.145 0.03 2 280 27 27 PRO CA C 61.351 0.5 1 281 27 27 PRO CB C 30.212 0.5 1 282 27 27 PRO CD C 50.128 0.5 1 283 27 27 PRO CG C 28.059 0.5 1 284 28 28 PRO HA H 4.545 0.03 1 285 28 28 PRO HB2 H 2.403 0.03 2 286 28 28 PRO HB3 H 1.980 0.03 2 287 28 28 PRO HD2 H 3.846 0.03 2 288 28 28 PRO HD3 H 3.407 0.03 2 289 28 28 PRO HG2 H 2.062 0.03 2 290 28 28 PRO HG3 H 2.022 0.03 2 291 28 28 PRO C C 178.356 0.5 1 292 28 28 PRO CA C 63.014 0.5 1 293 28 28 PRO CB C 32.180 0.5 1 294 28 28 PRO CD C 50.536 0.5 1 295 28 28 PRO CG C 27.592 0.5 1 296 29 29 ALA H H 9.068 0.03 1 297 29 29 ALA HA H 4.000 0.03 1 298 29 29 ALA HB H 1.380 0.03 1 299 29 29 ALA C C 176.845 0.5 1 300 29 29 ALA CA C 54.847 0.5 1 301 29 29 ALA CB C 18.673 0.5 1 302 29 29 ALA N N 126.662 0.5 1 303 30 30 ASN H H 7.937 0.03 1 304 30 30 ASN HA H 4.669 0.03 1 305 30 30 ASN HB2 H 3.091 0.03 2 306 30 30 ASN HB3 H 2.777 0.03 2 307 30 30 ASN HD21 H 7.534 0.03 2 308 30 30 ASN HD22 H 6.725 0.03 2 309 30 30 ASN C C 175.694 0.5 1 310 30 30 ASN CA C 52.507 0.5 1 311 30 30 ASN CB C 36.911 0.5 1 312 30 30 ASN N N 112.200 0.5 1 313 30 30 ASN ND2 N 110.684 0.5 1 314 31 31 THR H H 7.637 0.03 1 315 31 31 THR HA H 3.592 0.03 1 316 31 31 THR HB H 3.596 0.03 1 317 31 31 THR HG1 H 6.271 0.03 1 318 31 31 THR HG2 H -0.287 0.03 1 319 31 31 THR CA C 66.058 0.5 1 320 31 31 THR CB C 70.174 0.5 1 321 31 31 THR CG2 C 19.635 0.5 1 322 31 31 THR N N 117.532 0.5 1 323 32 32 ARG HA H 4.633 0.03 1 324 32 32 ARG HB2 H 2.006 0.03 2 325 32 32 ARG HB3 H 1.680 0.03 2 326 32 32 ARG HD2 H 3.432 0.03 2 327 32 32 ARG HD3 H 3.241 0.03 2 328 32 32 ARG HG2 H 1.696 0.03 2 329 32 32 ARG HG3 H 1.691 0.03 2 330 32 32 ARG C C 175.138 0.5 1 331 32 32 ARG CA C 55.057 0.5 1 332 32 32 ARG CB C 32.277 0.5 1 333 32 32 ARG CD C 43.07 0.5 1 334 33 33 ARG H H 7.461 0.03 1 335 33 33 ARG HA H 4.534 0.03 1 336 33 33 ARG HB2 H 1.663 0.03 2 337 33 33 ARG HB3 H 1.642 0.03 2 338 33 33 ARG HD2 H 3.169 0.03 2 339 33 33 ARG HD3 H 3.171 0.03 2 340 33 33 ARG HG2 H 1.550 0.03 2 341 33 33 ARG HG3 H 1.445 0.03 2 342 33 33 ARG C C 175.245 0.5 1 343 33 33 ARG CA C 54.642 0.5 1 344 33 33 ARG CB C 30.206 0.5 1 345 33 33 ARG CD C 43.258 0.5 1 346 33 33 ARG CG C 25.694 0.5 1 347 33 33 ARG N N 121.313 0.5 1 348 34 34 TRP H H 8.929 0.03 1 349 34 34 TRP HA H 4.268 0.03 1 350 34 34 TRP HB2 H 2.920 0.03 2 351 34 34 TRP HB3 H 2.685 0.03 2 352 34 34 TRP HD1 H 7.238 0.03 1 353 34 34 TRP HE1 H 10.277 0.03 1 354 34 34 TRP HE3 H 6.771 0.03 1 355 34 34 TRP HH2 H 6.163 0.03 1 356 34 34 TRP HZ2 H 7.612 0.03 1 357 34 34 TRP HZ3 H 6.567 0.03 1 358 34 34 TRP C C 176.143 0.5 1 359 34 34 TRP CA C 57.037 0.5 1 360 34 34 TRP CB C 28.503 0.5 1 361 34 34 TRP CD1 C 126.797 0.5 1 362 34 34 TRP CE3 C 120.249 0.5 1 363 34 34 TRP CH2 C 123.256 0.5 1 364 34 34 TRP CZ2 C 115.267 0.5 1 365 34 34 TRP CZ3 C 121.273 0.5 1 366 34 34 TRP N N 129.038 0.5 1 367 34 34 TRP NE1 N 128.701 0.5 1 368 35 35 VAL H H 6.793 0.03 1 369 35 35 VAL HA H 4.455 0.03 1 370 35 35 VAL HB H 2.463 0.03 1 371 35 35 VAL HG1 H 0.929 0.03 1 372 35 35 VAL HG2 H 0.851 0.03 1 373 35 35 VAL CA C 60.049 0.5 1 374 35 35 VAL CB C 32.820 0.5 1 375 35 35 VAL CG1 C 21.860 0.5 1 376 35 35 VAL CG2 C 18.235 0.5 1 377 35 35 VAL N N 114.479 0.5 1 378 36 36 ALA HA H 3.728 0.03 1 379 36 36 ALA HB H 1.421 0.03 1 380 36 36 ALA C C 179.139 0.5 1 381 36 36 ALA CA C 56.796 0.5 1 382 36 36 ALA CB C 18.123 0.5 1 383 37 37 SER H H 8.726 0.03 1 384 37 37 SER HA H 4.015 0.03 1 385 37 37 SER HB2 H 3.878 0.03 2 386 37 37 SER HB3 H 3.869 0.03 2 387 37 37 SER C C 177.102 0.5 1 388 37 37 SER CA C 61.606 0.5 1 389 37 37 SER CB C 61.650 0.5 1 390 37 37 SER N N 110.273 0.5 1 391 38 38 ARG H H 7.178 0.03 1 392 38 38 ARG HA H 4.340 0.03 1 393 38 38 ARG HB2 H 1.914 0.03 2 394 38 38 ARG HB3 H 1.917 0.03 2 395 38 38 ARG HD2 H 2.960 0.03 2 396 38 38 ARG HD3 H 2.921 0.03 2 397 38 38 ARG HG2 H 1.683 0.03 2 398 38 38 ARG HG3 H 1.635 0.03 2 399 38 38 ARG C C 177.390 0.5 1 400 38 38 ARG CA C 58.959 0.5 1 401 38 38 ARG CB C 31.349 0.5 1 402 38 38 ARG CD C 43.974 0.5 1 403 38 38 ARG N N 122.023 0.5 1 404 39 39 LYS H H 7.516 0.03 1 405 39 39 LYS HA H 3.514 0.03 1 406 39 39 LYS HB2 H 1.373 0.03 2 407 39 39 LYS HB3 H 0.682 0.03 2 408 39 39 LYS HD2 H 0.589 0.03 2 409 39 39 LYS HD3 H 0.248 0.03 2 410 39 39 LYS HE2 H 2.304 0.03 2 411 39 39 LYS HE3 H 2.097 0.03 2 412 39 39 LYS HG2 H 0.712 0.03 2 413 39 39 LYS HG3 H 0.746 0.03 2 414 39 39 LYS C C 178.876 0.5 1 415 39 39 LYS CA C 59.910 0.5 1 416 39 39 LYS CB C 33.494 0.5 1 417 39 39 LYS CD C 29.447 0.5 1 418 39 39 LYS CE C 41.465 0.5 1 419 39 39 LYS CG C 24.636 0.5 1 420 39 39 LYS N N 118.708 0.5 1 421 40 40 ILE H H 8.256 0.03 1 422 40 40 ILE HA H 3.490 0.03 1 423 40 40 ILE HB H 1.711 0.03 1 424 40 40 ILE HD1 H 0.741 0.03 1 425 40 40 ILE HG12 H 1.542 0.03 2 426 40 40 ILE HG13 H 1.003 0.03 2 427 40 40 ILE HG2 H 0.862 0.03 1 428 40 40 ILE C C 176.841 0.5 1 429 40 40 ILE CA C 64.770 0.5 1 430 40 40 ILE CB C 38.053 0.5 1 431 40 40 ILE CD1 C 13.525 0.5 1 432 40 40 ILE CG1 C 30.589 0.5 1 433 40 40 ILE CG2 C 17.235 0.5 1 434 40 40 ILE N N 116.257 0.5 1 435 41 41 ALA H H 7.151 0.03 1 436 41 41 ALA HA H 4.178 0.03 1 437 41 41 ALA HB H 1.643 0.03 1 438 41 41 ALA C C 179.411 0.5 1 439 41 41 ALA CA C 55.733 0.5 1 440 41 41 ALA CB C 18.793 0.5 1 441 41 41 ALA N N 121.890 0.5 1 442 42 42 VAL H H 7.370 0.03 1 443 42 42 VAL HA H 3.549 0.03 1 444 42 42 VAL HB H 2.416 0.03 1 445 42 42 VAL HG1 H 1.006 0.03 1 446 42 42 VAL HG2 H 1.025 0.03 1 447 42 42 VAL C C 177.337 0.5 1 448 42 42 VAL CA C 67.622 0.5 1 449 42 42 VAL CB C 31.873 0.5 1 450 42 42 VAL CG1 C 21.355 0.5 1 451 42 42 VAL CG2 C 24.057 0.5 1 452 42 42 VAL N N 116.609 0.5 1 453 43 43 VAL H H 8.357 0.03 1 454 43 43 VAL HA H 3.702 0.03 1 455 43 43 VAL HB H 2.113 0.03 1 456 43 43 VAL HG1 H 0.850 0.03 1 457 43 43 VAL HG2 H 0.895 0.03 1 458 43 43 VAL C C 178.307 0.5 1 459 43 43 VAL CA C 67.617 0.5 1 460 43 43 VAL CB C 31.701 0.5 1 461 43 43 VAL CG1 C 23.038 0.5 2 462 43 43 VAL CG2 C 23.175 0.5 2 463 43 43 VAL N N 118.053 0.5 1 464 44 44 ARG H H 9.051 0.03 1 465 44 44 ARG HA H 3.906 0.03 1 466 44 44 ARG HB2 H 2.010 0.03 2 467 44 44 ARG HB3 H 1.889 0.03 2 468 44 44 ARG HD2 H 3.194 0.03 2 469 44 44 ARG HD3 H 3.042 0.03 2 470 44 44 ARG HG2 H 2.083 0.03 2 471 44 44 ARG HG3 H 1.640 0.03 2 472 44 44 ARG C C 177.929 0.5 1 473 44 44 ARG CA C 60.487 0.5 1 474 44 44 ARG CB C 31.004 0.5 1 475 44 44 ARG CD C 44.311 0.5 1 476 44 44 ARG CG C 27.304 0.5 1 477 44 44 ARG N N 117.544 0.5 1 478 45 45 GLY H H 8.545 0.03 1 479 45 45 GLY HA2 H 3.793 0.03 2 480 45 45 GLY HA3 H 3.567 0.03 2 481 45 45 GLY C C 174.979 0.5 1 482 45 45 GLY CA C 47.545 0.5 1 483 45 45 GLY N N 105.783 0.5 1 484 46 46 VAL H H 8.032 0.03 1 485 46 46 VAL HA H 4.538 0.03 1 486 46 46 VAL HB H 2.190 0.03 1 487 46 46 VAL HG1 H 0.746 0.03 1 488 46 46 VAL HG2 H 0.755 0.03 1 489 46 46 VAL C C 180.356 0.5 1 490 46 46 VAL CA C 64.445 0.5 1 491 46 46 VAL CB C 32.522 0.5 1 492 46 46 VAL CG1 C 21.438 0.5 1 493 46 46 VAL CG2 C 22.480 0.5 1 494 46 46 VAL N N 120.989 0.5 1 495 47 47 ILE H H 9.014 0.03 1 496 47 47 ILE HA H 3.651 0.03 1 497 47 47 ILE HB H 1.604 0.03 1 498 47 47 ILE HD1 H 0.590 0.03 1 499 47 47 ILE HG12 H 1.207 0.03 2 500 47 47 ILE HG13 H 1.217 0.03 2 501 47 47 ILE HG2 H 0.377 0.03 1 502 47 47 ILE C C 178.058 0.5 1 503 47 47 ILE CA C 65.257 0.5 1 504 47 47 ILE CB C 37.135 0.5 1 505 47 47 ILE CD1 C 13.119 0.5 1 506 47 47 ILE CG1 C 28.223 0.5 1 507 47 47 ILE CG2 C 16.666 0.5 1 508 47 47 ILE N N 119.963 0.5 1 509 48 48 TYR H H 8.329 0.03 1 510 48 48 TYR HA H 4.658 0.03 1 511 48 48 TYR HB2 H 3.345 0.03 2 512 48 48 TYR HB3 H 2.760 0.03 2 513 48 48 TYR HD1 H 7.294 0.03 3 514 48 48 TYR HD2 H 7.298 0.03 3 515 48 48 TYR HE1 H 6.725 0.03 3 516 48 48 TYR HE2 H 6.720 0.03 3 517 48 48 TYR C C 176.333 0.5 1 518 48 48 TYR CA C 58.877 0.5 1 519 48 48 TYR CB C 36.846 0.5 1 520 48 48 TYR CD1 C 133.186 0.5 3 521 48 48 TYR CD2 C 133.271 0.5 3 522 48 48 TYR CE1 C 117.357 0.5 3 523 48 48 TYR CE2 C 117.384 0.5 3 524 48 48 TYR N N 114.114 0.5 1 525 49 49 GLY H H 7.479 0.03 1 526 49 49 GLY HA2 H 4.062 0.03 2 527 49 49 GLY HA3 H 3.861 0.03 2 528 49 49 GLY C C 175.091 0.5 1 529 49 49 GLY CA C 46.713 0.5 1 530 49 49 GLY N N 105.655 0.5 1 531 50 50 LEU H H 8.635 0.03 1 532 50 50 LEU HA H 4.059 0.03 1 533 50 50 LEU HB2 H 1.815 0.03 2 534 50 50 LEU HB3 H 1.530 0.03 2 535 50 50 LEU HD1 H 0.795 0.03 1 536 50 50 LEU HD2 H 0.698 0.03 1 537 50 50 LEU HG H 1.550 0.03 1 538 50 50 LEU C C 175.989 0.5 1 539 50 50 LEU CA C 57.441 0.5 1 540 50 50 LEU CB C 43.594 0.5 1 541 50 50 LEU CD1 C 23.736 0.5 1 542 50 50 LEU CD2 C 25.944 0.5 1 543 50 50 LEU CG C 26.852 0.5 1 544 50 50 LEU N N 122.666 0.5 1 545 51 51 ILE H H 7.453 0.03 1 546 51 51 ILE HA H 4.675 0.03 1 547 51 51 ILE HB H 1.786 0.03 1 548 51 51 ILE HD1 H 0.906 0.03 1 549 51 51 ILE HG12 H 1.403 0.03 2 550 51 51 ILE HG13 H 0.748 0.03 2 551 51 51 ILE HG2 H 0.802 0.03 1 552 51 51 ILE C C 174.890 0.5 1 553 51 51 ILE CA C 58.285 0.5 1 554 51 51 ILE CB C 42.388 0.5 1 555 51 51 ILE CD1 C 13.791 0.5 1 556 51 51 ILE CG1 C 26.062 0.5 1 557 51 51 ILE CG2 C 17.678 0.5 1 558 51 51 ILE N N 109.677 0.5 1 559 52 52 THR H H 8.618 0.03 1 560 52 52 THR HA H 4.454 0.03 1 561 52 52 THR HB H 4.697 0.03 1 562 52 52 THR HG1 H 5.740 0.03 1 563 52 52 THR HG2 H 1.310 0.03 1 564 52 52 THR C C 175.494 0.5 1 565 52 52 THR CA C 60.550 0.5 1 566 52 52 THR CB C 71.267 0.5 1 567 52 52 THR CG2 C 21.976 0.5 1 568 52 52 THR N N 112.210 0.5 1 569 53 53 LEU H H 8.972 0.03 1 570 53 53 LEU HA H 3.708 0.03 1 571 53 53 LEU HB2 H 1.657 0.03 2 572 53 53 LEU HB3 H 1.226 0.03 2 573 53 53 LEU HD1 H 0.092 0.03 1 574 53 53 LEU HD2 H 0.690 0.03 1 575 53 53 LEU HG H 1.157 0.03 1 576 53 53 LEU C C 178.288 0.5 1 577 53 53 LEU CA C 58.007 0.5 1 578 53 53 LEU CB C 40.785 0.5 1 579 53 53 LEU CD1 C 22.156 0.5 1 580 53 53 LEU CD2 C 25.540 0.5 1 581 53 53 LEU CG C 27.076 0.5 1 582 53 53 LEU N N 123.145 0.5 1 583 54 54 ALA H H 8.302 0.03 1 584 54 54 ALA HA H 3.860 0.03 1 585 54 54 ALA HB H 1.355 0.03 1 586 54 54 ALA C C 180.658 0.5 1 587 54 54 ALA CA C 55.568 0.5 1 588 54 54 ALA CB C 18.062 0.5 1 589 54 54 ALA N N 119.413 0.5 1 590 55 55 GLU H H 7.973 0.03 1 591 55 55 GLU HA H 3.970 0.03 1 592 55 55 GLU HB2 H 2.190 0.03 2 593 55 55 GLU HB3 H 1.951 0.03 2 594 55 55 GLU HG2 H 2.300 0.03 2 595 55 55 GLU HG3 H 2.109 0.03 2 596 55 55 GLU C C 179.331 0.5 1 597 55 55 GLU CA C 59.202 0.5 1 598 55 55 GLU CB C 29.427 0.5 1 599 55 55 GLU CG C 36.634 0.5 1 600 55 55 GLU N N 119.235 0.5 1 601 56 56 ALA H H 8.488 0.03 1 602 56 56 ALA HA H 3.981 0.03 1 603 56 56 ALA HB H 1.284 0.03 1 604 56 56 ALA C C 179.491 0.5 1 605 56 56 ALA CA C 55.645 0.5 1 606 56 56 ALA CB C 17.488 0.5 1 607 56 56 ALA N N 123.974 0.5 1 608 57 57 LYS H H 8.539 0.03 1 609 57 57 LYS HA H 3.727 0.03 1 610 57 57 LYS HB2 H 1.812 0.03 2 611 57 57 LYS HB3 H 1.700 0.03 2 612 57 57 LYS HD2 H 1.465 0.03 2 613 57 57 LYS HE2 H 2.672 0.03 2 614 57 57 LYS HE3 H 2.659 0.03 2 615 57 57 LYS HG2 H 1.423 0.03 2 616 57 57 LYS HG3 H 1.050 0.03 2 617 57 57 LYS C C 179.419 0.5 1 618 57 57 LYS CA C 60.875 0.5 1 619 57 57 LYS CB C 31.990 0.5 1 620 57 57 LYS CD C 29.440 0.5 1 621 57 57 LYS CE C 41.231 0.5 1 622 57 57 LYS CG C 24.966 0.5 1 623 57 57 LYS N N 115.995 0.5 1 624 58 58 GLN H H 7.815 0.03 1 625 58 58 GLN HA H 4.027 0.03 1 626 58 58 GLN HB2 H 2.097 0.03 2 627 58 58 GLN HB3 H 2.094 0.03 2 628 58 58 GLN HE21 H 7.443 0.03 2 629 58 58 GLN HE22 H 6.786 0.03 2 630 58 58 GLN HG2 H 2.372 0.03 2 631 58 58 GLN HG3 H 2.369 0.03 2 632 58 58 GLN C C 178.341 0.5 1 633 58 58 GLN CA C 58.310 0.5 1 634 58 58 GLN CB C 28.843 0.5 1 635 58 58 GLN CG C 33.711 0.5 1 636 58 58 GLN N N 117.369 0.5 1 637 58 58 GLN NE2 N 111.843 0.5 1 638 59 59 THR H H 8.659 0.03 1 639 59 59 THR HA H 3.703 0.03 1 640 59 59 THR HB H 3.543 0.03 1 641 59 59 THR HG2 H 0.444 0.03 1 642 59 59 THR C C 174.921 0.5 1 643 59 59 THR CA C 66.575 0.5 1 644 59 59 THR CB C 69.340 0.5 1 645 59 59 THR CG2 C 19.947 0.5 1 646 59 59 THR N N 116.064 0.5 1 647 60 60 TYR H H 7.653 0.03 1 648 60 60 TYR HA H 5.065 0.03 1 649 60 60 TYR HB2 H 3.664 0.03 2 650 60 60 TYR HB3 H 2.769 0.03 2 651 60 60 TYR HD1 H 7.565 0.03 3 652 60 60 TYR HD2 H 7.553 0.03 3 653 60 60 TYR HE1 H 6.746 0.03 3 654 60 60 TYR HE2 H 6.757 0.03 3 655 60 60 TYR HH H 9.492 0.03 1 656 60 60 TYR C C 175.463 0.5 1 657 60 60 TYR CA C 58.144 0.5 1 658 60 60 TYR CB C 38.726 0.5 1 659 60 60 TYR CD1 C 133.428 0.5 3 660 60 60 TYR CD2 C 133.444 0.5 3 661 60 60 TYR CE1 C 117.741 0.5 3 662 60 60 TYR CE2 C 117.798 0.5 3 663 60 60 TYR N N 114.028 0.5 1 664 61 61 GLY H H 7.587 0.03 1 665 61 61 GLY HA2 H 3.945 0.03 2 666 61 61 GLY HA3 H 3.942 0.03 2 667 61 61 GLY C C 174.929 0.5 1 668 61 61 GLY CA C 47.113 0.5 1 669 61 61 GLY N N 109.704 0.5 1 670 62 62 LEU H H 7.282 0.03 1 671 62 62 LEU HA H 4.495 0.03 1 672 62 62 LEU HB2 H 1.239 0.03 2 673 62 62 LEU HB3 H 1.074 0.03 2 674 62 62 LEU HD1 H 0.126 0.03 1 675 62 62 LEU HD2 H 0.130 0.03 1 676 62 62 LEU HG H 1.294 0.03 1 677 62 62 LEU C C 176.159 0.5 1 678 62 62 LEU CA C 53.380 0.5 1 679 62 62 LEU CB C 45.146 0.5 1 680 62 62 LEU CD1 C 25.277 0.5 1 681 62 62 LEU CD2 C 22.735 0.5 1 682 62 62 LEU CG C 26.411 0.5 1 683 62 62 LEU N N 117.547 0.5 1 684 63 63 SER H H 8.129 0.03 1 685 63 63 SER HA H 4.575 0.03 1 686 63 63 SER HB2 H 4.362 0.03 2 687 63 63 SER HB3 H 3.970 0.03 2 688 63 63 SER C C 174.969 0.5 1 689 63 63 SER CA C 55.790 0.5 1 690 63 63 SER CB C 66.108 0.5 1 691 63 63 SER N N 116.026 0.5 1 692 64 64 ASP H H 8.816 0.03 1 693 64 64 ASP HA H 4.110 0.03 1 694 64 64 ASP HB2 H 2.521 0.03 2 695 64 64 ASP HB3 H 2.496 0.03 2 696 64 64 ASP C C 177.973 0.5 1 697 64 64 ASP CA C 58.415 0.5 1 698 64 64 ASP CB C 40.377 0.5 1 699 64 64 ASP N N 120.613 0.5 1 700 65 65 GLU H H 8.718 0.03 1 701 65 65 GLU HA H 3.934 0.03 1 702 65 65 GLU HB2 H 2.009 0.03 2 703 65 65 GLU HB3 H 1.874 0.03 2 704 65 65 GLU HG2 H 2.336 0.03 2 705 65 65 GLU HG3 H 2.252 0.03 2 706 65 65 GLU C C 179.322 0.5 1 707 65 65 GLU CA C 59.906 0.5 1 708 65 65 GLU CB C 29.061 0.5 1 709 65 65 GLU CG C 36.517 0.5 1 710 65 65 GLU N N 117.942 0.5 1 711 66 66 GLU H H 7.931 0.03 1 712 66 66 GLU HA H 3.809 0.03 1 713 66 66 GLU HB2 H 1.911 0.03 2 714 66 66 GLU HB3 H 1.450 0.03 2 715 66 66 GLU HG2 H 1.917 0.03 2 716 66 66 GLU HG3 H 1.845 0.03 2 717 66 66 GLU C C 178.065 0.5 1 718 66 66 GLU CA C 58.902 0.5 1 719 66 66 GLU CB C 29.653 0.5 1 720 66 66 GLU CG C 35.368 0.5 1 721 66 66 GLU N N 121.926 0.5 1 722 67 67 PHE H H 7.870 0.03 1 723 67 67 PHE HA H 3.024 0.03 1 724 67 67 PHE HB2 H 2.810 0.03 2 725 67 67 PHE HB3 H 2.413 0.03 2 726 67 67 PHE HD1 H 6.786 0.03 3 727 67 67 PHE HD2 H 6.788 0.03 3 728 67 67 PHE HE1 H 6.982 0.03 3 729 67 67 PHE HE2 H 6.976 0.03 3 730 67 67 PHE HZ H 6.933 0.03 1 731 67 67 PHE C C 176.811 0.5 1 732 67 67 PHE CA C 62.192 0.5 1 733 67 67 PHE CB C 38.422 0.5 1 734 67 67 PHE CD1 C 131.340 0.5 3 735 67 67 PHE CD2 C 131.340 0.5 3 736 67 67 PHE CE1 C 131.115 0.5 3 737 67 67 PHE CE2 C 131.115 0.5 3 738 67 67 PHE CZ C 128.419 0.5 1 739 67 67 PHE N N 118.334 0.5 1 740 68 68 ASN H H 8.542 0.03 1 741 68 68 ASN HA H 4.204 0.03 1 742 68 68 ASN HB2 H 2.828 0.03 2 743 68 68 ASN HB3 H 2.717 0.03 2 744 68 68 ASN HD21 H 7.521 0.03 2 745 68 68 ASN HD22 H 6.826 0.03 2 746 68 68 ASN C C 178.374 0.5 1 747 68 68 ASN CA C 56.244 0.5 1 748 68 68 ASN CB C 37.722 0.5 1 749 68 68 ASN N N 115.706 0.5 1 750 68 68 ASN ND2 N 111.501 0.5 1 751 69 69 SER H H 7.898 0.03 1 752 69 69 SER HA H 4.287 0.03 1 753 69 69 SER HB2 H 4.091 0.03 2 754 69 69 SER HB3 H 4.091 0.03 2 755 69 69 SER C C 177.049 0.5 1 756 69 69 SER CA C 61.489 0.5 1 757 69 69 SER CB C 62.807 0.5 1 758 69 69 SER N N 117.461 0.5 1 759 70 70 TRP H H 8.047 0.03 1 760 70 70 TRP HA H 4.484 0.03 1 761 70 70 TRP HB2 H 3.107 0.03 2 762 70 70 TRP HB3 H 2.684 0.03 2 763 70 70 TRP HD1 H 6.868 0.03 1 764 70 70 TRP HE1 H 10.138 0.03 1 765 70 70 TRP HE3 H 6.983 0.03 1 766 70 70 TRP HZ2 H 6.342 0.03 1 767 70 70 TRP HZ3 H 6.117 0.03 1 768 70 70 TRP C C 178.784 0.5 1 769 70 70 TRP CA C 58.315 0.5 1 770 70 70 TRP CB C 28.401 0.5 1 771 70 70 TRP CD1 C 124.277 0.5 1 772 70 70 TRP CE3 C 118.736 0.5 1 773 70 70 TRP CZ2 C 113.216 0.5 1 774 70 70 TRP CZ3 C 120.249 0.5 1 775 70 70 TRP N N 125.771 0.5 1 776 70 70 TRP NE1 N 126.879 0.5 1 777 71 71 VAL H H 7.748 0.03 1 778 71 71 VAL HA H 3.276 0.03 1 779 71 71 VAL HB H 1.960 0.03 1 780 71 71 VAL HG1 H 0.727 0.03 1 781 71 71 VAL HG2 H 0.473 0.03 1 782 71 71 VAL C C 178.294 0.5 1 783 71 71 VAL CA C 66.667 0.5 1 784 71 71 VAL CB C 31.526 0.5 1 785 71 71 VAL CG1 C 21.723 0.5 1 786 71 71 VAL CG2 C 23.627 0.5 1 787 71 71 VAL N N 118.877 0.5 1 788 72 72 SER H H 8.033 0.03 1 789 72 72 SER HA H 4.080 0.03 1 790 72 72 SER HB2 H 3.919 0.03 2 791 72 72 SER HB3 H 3.917 0.03 2 792 72 72 SER C C 176.075 0.5 1 793 72 72 SER CA C 61.464 0.5 1 794 72 72 SER CB C 63.051 0.5 1 795 72 72 SER N N 113.701 0.5 1 796 73 73 ALA H H 7.683 0.03 1 797 73 73 ALA HA H 4.240 0.03 1 798 73 73 ALA HB H 1.473 0.03 1 799 73 73 ALA C C 179.661 0.5 1 800 73 73 ALA CA C 54.271 0.5 1 801 73 73 ALA CB C 18.754 0.5 1 802 73 73 ALA N N 122.024 0.5 1 803 74 74 LEU H H 7.720 0.03 1 804 74 74 LEU HA H 4.210 0.03 1 805 74 74 LEU HB2 H 1.683 0.03 2 806 74 74 LEU HB3 H 1.580 0.03 2 807 74 74 LEU HD1 H 0.792 0.03 1 808 74 74 LEU HD2 H 0.801 0.03 1 809 74 74 LEU HG H 1.768 0.03 1 810 74 74 LEU C C 177.869 0.5 1 811 74 74 LEU CA C 56.227 0.5 1 812 74 74 LEU CB C 42.385 0.5 1 813 74 74 LEU CD1 C 25.722 0.5 1 814 74 74 LEU CD2 C 23.506 0.5 1 815 74 74 LEU CG C 26.997 0.5 1 816 74 74 LEU N N 117.833 0.5 1 817 75 75 ALA H H 8.008 0.03 1 818 75 75 ALA HA H 4.207 0.03 1 819 75 75 ALA HB H 1.403 0.03 1 820 75 75 ALA C C 178.159 0.5 1 821 75 75 ALA CA C 53.426 0.5 1 822 75 75 ALA CB C 19.020 0.5 1 823 75 75 ALA N N 121.915 0.5 1 824 76 76 GLU H H 8.000 0.03 1 825 76 76 GLU HA H 4.135 0.03 1 826 76 76 GLU HB2 H 1.912 0.03 2 827 76 76 GLU HB3 H 1.907 0.03 2 828 76 76 GLU HG2 H 2.224 0.03 2 829 76 76 GLU HG3 H 2.116 0.03 2 830 76 76 GLU C C 176.748 0.5 1 831 76 76 GLU CA C 57.252 0.5 1 832 76 76 GLU CB C 30.086 0.5 1 833 76 76 GLU CG C 36.113 0.5 1 834 76 76 GLU N N 117.872 0.5 1 835 77 77 HIS H H 8.069 0.03 1 836 77 77 HIS HA H 4.649 0.03 1 837 77 77 HIS HB2 H 3.246 0.03 2 838 77 77 HIS HB3 H 3.100 0.03 2 839 77 77 HIS HD2 H 7.110 0.03 1 840 77 77 HIS C C 175.720 0.5 1 841 77 77 HIS CA C 56.383 0.5 1 842 77 77 HIS CB C 30.033 0.5 1 843 77 77 HIS CD2 C 120.20 0.5 1 844 77 77 HIS N N 117.626 0.5 1 845 78 78 GLY H H 8.192 0.03 1 846 78 78 GLY HA2 H 3.965 0.03 2 847 78 78 GLY HA3 H 3.967 0.03 2 848 78 78 GLY C C 174.534 0.5 1 849 78 78 GLY CA C 45.614 0.5 1 850 78 78 GLY N N 109.381 0.5 1 851 79 79 LYS H H 8.339 0.03 1 852 79 79 LYS HA H 4.214 0.03 1 853 79 79 LYS HB2 H 1.837 0.03 2 854 79 79 LYS HB3 H 1.818 0.03 2 855 79 79 LYS HD2 H 1.663 0.03 2 856 79 79 LYS HD3 H 1.655 0.03 2 857 79 79 LYS HE2 H 2.980 0.03 2 858 79 79 LYS HE3 H 2.981 0.03 2 859 79 79 LYS HG2 H 1.521 0.03 2 860 79 79 LYS HG3 H 1.525 0.03 2 861 79 79 LYS C C 177.021 0.5 1 862 79 79 LYS CA C 57.305 0.5 1 863 79 79 LYS CB C 32.511 0.5 1 864 79 79 LYS CD C 28.996 0.5 1 865 79 79 LYS CE C 42.135 0.5 1 866 79 79 LYS CG C 24.647 0.5 1 867 79 79 LYS N N 120.611 0.5 1 868 80 80 ASP H H 8.353 0.03 1 869 80 80 ASP HA H 4.560 0.03 1 870 80 80 ASP HB2 H 2.727 0.03 2 871 80 80 ASP HB3 H 2.598 0.03 2 872 80 80 ASP C C 176.242 0.5 1 873 80 80 ASP CA C 54.921 0.5 1 874 80 80 ASP CB C 40.998 0.5 1 875 80 80 ASP N N 119.870 0.5 1 876 81 81 ALA H H 7.993 0.03 1 877 81 81 ALA HA H 4.149 0.03 1 878 81 81 ALA HB H 1.364 0.03 1 879 81 81 ALA C C 178.524 0.5 1 880 81 81 ALA CA C 53.844 0.5 1 881 81 81 ALA CB C 19.080 0.5 1 882 81 81 ALA N N 122.913 0.5 1 883 82 82 LEU H H 8.024 0.03 1 884 82 82 LEU HA H 4.287 0.03 1 885 82 82 LEU HB2 H 1.673 0.03 2 886 82 82 LEU HB3 H 1.544 0.03 2 887 82 82 LEU HD1 H 0.882 0.03 1 888 82 82 LEU HD2 H 0.836 0.03 1 889 82 82 LEU HG H 1.506 0.03 1 890 82 82 LEU C C 177.663 0.5 1 891 82 82 LEU CA C 55.767 0.5 1 892 82 82 LEU CB C 42.226 0.5 1 893 82 82 LEU CD1 C 25.291 0.5 1 894 82 82 LEU CD2 C 23.658 0.5 1 895 82 82 LEU CG C 27.019 0.5 1 896 82 82 LEU N N 118.700 0.5 1 897 83 83 LYS H H 7.979 0.03 1 898 83 83 LYS HA H 4.233 0.03 1 899 83 83 LYS HB2 H 1.854 0.03 2 900 83 83 LYS HB3 H 1.863 0.03 2 901 83 83 LYS HD2 H 1.665 0.03 2 902 83 83 LYS HD3 H 1.670 0.03 2 903 83 83 LYS HE2 H 2.970 0.03 2 904 83 83 LYS HE3 H 2.977 0.03 2 905 83 83 LYS HG2 H 1.419 0.03 2 906 83 83 LYS HG3 H 1.394 0.03 2 907 83 83 LYS C C 177.566 0.5 1 908 83 83 LYS CA C 57.122 0.5 1 909 83 83 LYS CB C 32.690 0.5 1 910 83 83 LYS CD C 29.057 0.5 1 911 83 83 LYS CE C 42.186 0.5 1 912 83 83 LYS CG C 24.728 0.5 1 913 83 83 LYS N N 120.653 0.5 1 914 84 84 VAL H H 8.143 0.03 1 915 84 84 VAL HA H 3.921 0.03 1 916 84 84 VAL HB H 2.150 0.03 1 917 84 84 VAL HG1 H 0.947 0.03 1 918 84 84 VAL HG2 H 0.973 0.03 1 919 84 84 VAL C C 177.430 0.5 1 920 84 84 VAL CA C 64.608 0.5 1 921 84 84 VAL CB C 32.126 0.5 1 922 84 84 VAL CG1 C 21.329 0.5 1 923 84 84 VAL CG2 C 21.567 0.5 1 924 84 84 VAL N N 120.213 0.5 1 925 85 85 THR H H 8.008 0.03 1 926 85 85 THR HA H 4.069 0.03 1 927 85 85 THR HB H 4.244 0.03 1 928 85 85 THR HG2 H 1.250 0.03 1 929 85 85 THR C C 175.536 0.5 1 930 85 85 THR CA C 64.223 0.5 1 931 85 85 THR CB C 69.120 0.5 1 932 85 85 THR CG2 C 22.057 0.5 1 933 85 85 THR N N 115.527 0.5 1 934 86 86 ALA H H 7.965 0.03 1 935 86 86 ALA HA H 4.178 0.03 1 936 86 86 ALA HB H 1.420 0.03 1 937 86 86 ALA C C 178.853 0.5 1 938 86 86 ALA CA C 54.168 0.5 1 939 86 86 ALA CB C 18.85 0.5 1 940 86 86 ALA N N 124.689 0.5 1 941 87 87 LEU H H 7.954 0.03 1 942 87 87 LEU HA H 4.174 0.03 1 943 87 87 LEU HB2 H 1.690 0.03 2 944 87 87 LEU HB3 H 1.684 0.03 2 945 87 87 LEU HD1 H 0.913 0.03 1 946 87 87 LEU HD2 H 0.853 0.03 1 947 87 87 LEU HG H 1.667 0.03 1 948 87 87 LEU C C 178.366 0.5 1 949 87 87 LEU CA C 56.844 0.5 1 950 87 87 LEU CB C 41.908 0.5 1 951 87 87 LEU CD1 C 24.872 0.5 1 952 87 87 LEU CD2 C 24.021 0.5 1 953 87 87 LEU CG C 27.194 0.5 1 954 87 87 LEU N N 119.457 0.5 1 955 88 88 LYS H H 8.105 0.03 1 956 88 88 LYS HA H 4.031 0.03 1 957 88 88 LYS HB2 H 1.846 0.03 2 958 88 88 LYS HB3 H 1.847 0.03 2 959 88 88 LYS HD2 H 1.667 0.03 2 960 88 88 LYS HD3 H 1.663 0.03 2 961 88 88 LYS HE2 H 2.957 0.03 2 962 88 88 LYS HE3 H 2.954 0.03 2 963 88 88 LYS HG2 H 1.521 0.03 2 964 88 88 LYS HG3 H 1.374 0.03 2 965 88 88 LYS C C 178.341 0.5 1 966 88 88 LYS CA C 58.825 0.5 1 967 88 88 LYS CB C 32.409 0.5 1 968 88 88 LYS CD C 29.518 0.5 1 969 88 88 LYS CE C 42.104 0.5 1 970 88 88 LYS CG C 25.461 0.5 1 971 88 88 LYS N N 120.274 0.5 1 972 89 89 LYS H H 7.967 0.03 1 973 89 89 LYS HA H 4.123 0.03 1 974 89 89 LYS HB2 H 1.770 0.03 2 975 89 89 LYS HB3 H 1.760 0.03 2 976 89 89 LYS HD2 H 1.645 0.03 2 977 89 89 LYS HD3 H 1.630 0.03 2 978 89 89 LYS HE2 H 2.954 0.03 2 979 89 89 LYS HE3 H 2.947 0.03 2 980 89 89 LYS HG2 H 1.352 0.03 2 981 89 89 LYS HG3 H 1.303 0.03 2 982 89 89 LYS C C 177.847 0.5 1 983 89 89 LYS CA C 58.270 0.5 1 984 89 89 LYS CB C 32.374 0.5 1 985 89 89 LYS CD C 28.870 0.5 1 986 89 89 LYS CE C 42.050 0.5 1 987 89 89 LYS CG C 24.759 0.5 1 988 89 89 LYS N N 119.545 0.5 1 989 90 90 TYR H H 8.020 0.03 1 990 90 90 TYR HA H 4.377 0.03 1 991 90 90 TYR HB2 H 3.098 0.03 2 992 90 90 TYR HB3 H 3.033 0.03 2 993 90 90 TYR HD1 H 7.037 0.03 3 994 90 90 TYR HD2 H 7.046 0.03 3 995 90 90 TYR HE1 H 6.756 0.03 3 996 90 90 TYR HE2 H 6.759 0.03 3 997 90 90 TYR C C 176.597 0.5 1 998 90 90 TYR CA C 59.821 0.5 1 999 90 90 TYR CB C 38.265 0.5 1 1000 90 90 TYR CD1 C 132.766 0.5 3 1001 90 90 TYR CD2 C 132.766 0.5 3 1002 90 90 TYR CE1 C 117.798 0.5 3 1003 90 90 TYR CE2 C 117.798 0.5 3 1004 90 90 TYR N N 119.834 0.5 1 1005 91 91 ARG H H 8.129 0.03 1 1006 91 91 ARG HA H 3.915 0.03 1 1007 91 91 ARG HB2 H 1.859 0.03 2 1008 91 91 ARG HB3 H 1.858 0.03 2 1009 91 91 ARG HD2 H 3.168 0.03 2 1010 91 91 ARG HD3 H 3.162 0.03 2 1011 91 91 ARG HG2 H 1.750 0.03 2 1012 91 91 ARG HG3 H 1.614 0.03 2 1013 91 91 ARG C C 177.845 0.5 1 1014 91 91 ARG CA C 58.342 0.5 1 1015 91 91 ARG CB C 30.020 0.5 1 1016 91 91 ARG CD C 43.324 0.5 1 1017 91 91 ARG CG C 27.47 0.5 1 1018 91 91 ARG N N 119.266 0.5 1 1019 92 92 GLN H H 8.091 0.03 1 1020 92 92 GLN HA H 4.117 0.03 1 1021 92 92 GLN HB2 H 2.095 0.03 2 1022 92 92 GLN HB3 H 2.085 0.03 2 1023 92 92 GLN HE21 H 7.518 0.03 2 1024 92 92 GLN HE22 H 6.850 0.03 2 1025 92 92 GLN HG2 H 2.452 0.03 2 1026 92 92 GLN HG3 H 2.352 0.03 2 1027 92 92 GLN C C 177.531 0.5 1 1028 92 92 GLN CA C 57.913 0.5 1 1029 92 92 GLN CB C 28.758 0.5 1 1030 92 92 GLN CG C 33.970 0.5 1 1031 92 92 GLN N N 119.027 0.5 1 1032 92 92 GLN NE2 N 111.973 0.5 1 1033 93 93 LEU H H 7.926 0.03 1 1034 93 93 LEU HA H 4.172 0.03 1 1035 93 93 LEU HB2 H 1.745 0.03 2 1036 93 93 LEU HB3 H 1.588 0.03 2 1037 93 93 LEU HD1 H 0.890 0.03 1 1038 93 93 LEU HD2 H 0.837 0.03 1 1039 93 93 LEU HG H 1.687 0.03 1 1040 93 93 LEU C C 178.396 0.5 1 1041 93 93 LEU CA C 56.626 0.5 1 1042 93 93 LEU CB C 41.870 0.5 1 1043 93 93 LEU CD1 C 25.172 0.5 1 1044 93 93 LEU CD2 C 23.566 0.5 1 1045 93 93 LEU CG C 26.942 0.5 1 1046 93 93 LEU N N 121.365 0.5 1 1047 94 94 LEU H H 7.831 0.03 1 1048 94 94 LEU HA H 4.103 0.03 1 1049 94 94 LEU HB2 H 1.598 0.03 2 1050 94 94 LEU HB3 H 1.475 0.03 2 1051 94 94 LEU HD1 H 0.765 0.03 1 1052 94 94 LEU HD2 H 0.754 0.03 1 1053 94 94 LEU HG H 1.496 0.03 1 1054 94 94 LEU C C 178.095 0.5 1 1055 94 94 LEU CA C 56.054 0.5 1 1056 94 94 LEU CB C 42.163 0.5 1 1057 94 94 LEU CD1 C 25.079 0.5 1 1058 94 94 LEU CD2 C 23.243 0.5 1 1059 94 94 LEU CG C 26.577 0.5 1 1060 94 94 LEU N N 120.130 0.5 1 1061 95 95 GLU H H 7.902 0.03 1 1062 95 95 GLU HA H 4.088 0.03 1 1063 95 95 GLU HB2 H 1.914 0.03 2 1064 95 95 GLU HG2 H 2.260 0.03 2 1065 95 95 GLU HG3 H 2.135 0.03 2 1066 95 95 GLU CA C 57.280 0.5 1 1067 95 95 GLU CB C 29.931 0.5 1 1068 95 95 GLU CG C 36.158 0.5 1 1069 95 95 GLU N N 119.460 0.5 1 stop_ save_