data_15622 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an antilipopolysaccharide factor from shrimp ; _BMRB_accession_number 15622 _BMRB_flat_file_name bmr15622.str _Entry_type original _Submission_date 2008-01-09 _Accession_date 2008-01-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'ALF solution structure' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yinshan . . 2 Boze Helene . . 3 Chemardin Patrick . . 4 Padilla Andre . . 5 Moulin Guy . . 6 Tassanakajon Anchalaee . . 7 Pugniere Martine . . 8 Roquet Francoise . . 9 Gueguen Yannick . . 10 Bachere Evelyne . . 11 Aumelas Andre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 521 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-24 update BMRB 'complete entry citation' 2008-09-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Localization of anti-lipopolysaccharide factor (ALFPm3) in tissues of the black tiger shrimp, Penaeus monodon, and characterization of its binding properties.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18466970 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Somboonwiwat Kunlaya . . 2 Bachere Evelyne . . 3 Rimphanitchayakit Vichien . . 4 Tassanakajon Anchalaee . . stop_ _Journal_abbreviation 'Dev. Comp. Immunol.' _Journal_name_full 'Developmental and Comparative Immunology' _Journal_volume 32 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1170 _Page_last 1176 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'antilipopolysaccharide factor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'antilipopolysaccharide factor' $antilipopolysaccharide_factor 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_antilipopolysaccharide_factor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common antilipopolysaccharide_factor _Molecular_mass 11534.318 _Mol_thiol_state 'disulfide bond' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; EAYVQGWEAVAAAVASKIVG LWRNEKTELLGHECKFTVKP YLKRFQVYYKGRMWCPGWTA IRGEASTRSQSGVAGKTAKD FVRKAFQKGLISQQEANQWL SS ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 TYR 4 VAL 5 GLN 6 GLY 7 TRP 8 GLU 9 ALA 10 VAL 11 ALA 12 ALA 13 ALA 14 VAL 15 ALA 16 SER 17 LYS 18 ILE 19 VAL 20 GLY 21 LEU 22 TRP 23 ARG 24 ASN 25 GLU 26 LYS 27 THR 28 GLU 29 LEU 30 LEU 31 GLY 32 HIS 33 GLU 34 CYS 35 LYS 36 PHE 37 THR 38 VAL 39 LYS 40 PRO 41 TYR 42 LEU 43 LYS 44 ARG 45 PHE 46 GLN 47 VAL 48 TYR 49 TYR 50 LYS 51 GLY 52 ARG 53 MET 54 TRP 55 CYS 56 PRO 57 GLY 58 TRP 59 THR 60 ALA 61 ILE 62 ARG 63 GLY 64 GLU 65 ALA 66 SER 67 THR 68 ARG 69 SER 70 GLN 71 SER 72 GLY 73 VAL 74 ALA 75 GLY 76 LYS 77 THR 78 ALA 79 LYS 80 ASP 81 PHE 82 VAL 83 ARG 84 LYS 85 ALA 86 PHE 87 GLN 88 LYS 89 GLY 90 LEU 91 ILE 92 SER 93 GLN 94 GLN 95 GLU 96 ALA 97 ASN 98 GLN 99 TRP 100 LEU 101 SER 102 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2JOB "Solution Structure Of An Antilipopolysaccharide Factor From Shrimp And Its Possible Lipid A Binding Site" 100.00 102 100.00 100.00 2.00e-67 GB ABP73289 "anti-lipopolysaccharide factor isoform 3 [Penaeus monodon]" 96.08 123 100.00 100.00 7.85e-65 GB ABP73292 "anti-lipopolysaccharide factor isoform 3 [Penaeus monodon]" 96.08 123 100.00 100.00 7.85e-65 GB ACC86067 "anti-lipopolysaccharide factor [Penaeus monodon]" 96.08 118 100.00 100.00 1.41e-64 GB ADC32520 "antilipopolysaccharide factor [Penaeus monodon]" 96.08 123 96.94 100.00 8.24e-63 GB ADK74771 "anti-lipopolysacharide factor [Penaeus monodon]" 92.16 98 100.00 100.00 3.15e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $antilipopolysaccharide_factor 'black tiger shrimp' 6687 Eukaryota Metazoa Penaeus monodon 'Overexpressed in Pichia Pastoris' 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 _Details $antilipopolysaccharide_factor 'recombinant technology' . Pichia pastoris . 'not available' 'Two types of promoters were used: either AOX1 or GAP' 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 $antilipopolysaccharide_factor 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $antilipopolysaccharide_factor 1 mM '[U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_GIFA _Saveframe_category software _Name GIFA _Version . loop_ _Vendor _Address _Electronic_address Delsuc . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . 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 Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_HSQC-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC-NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Natural abondance' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.9 . pH pressure 1 . atm temperature 305 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '15N labelled sample' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.9 . pH pressure 1 . atm temperature 305 . 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 N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $GIFA stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N HSQC-NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'antilipopolysaccharide factor' _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 ALA H H 7.643 0.001 1 2 2 2 ALA HA H 4.231 0.001 1 3 2 2 ALA HB H 1.180 0.001 1 4 3 3 TYR H H 7.888 0.001 1 5 3 3 TYR HB2 H 3.185 0.001 2 6 3 3 TYR HD1 H 7.088 0.001 3 7 3 3 TYR HE1 H 6.865 0.001 3 8 6 6 GLY H H 8.608 0.001 1 9 6 6 GLY HA2 H 4.132 0.001 2 10 6 6 GLY HA3 H 3.962 0.001 2 11 7 7 TRP H H 7.780 0.001 1 12 7 7 TRP HA H 4.348 0.001 1 13 7 7 TRP HB2 H 2.997 0.001 2 14 7 7 TRP HD1 H 7.226 0.001 1 15 7 7 TRP HE1 H 10.058 0.001 1 16 7 7 TRP HE3 H 7.037 0.001 1 17 7 7 TRP HH2 H 7.130 0.001 1 18 7 7 TRP HZ2 H 7.427 0.001 1 19 7 7 TRP HZ3 H 6.845 0.001 1 20 7 7 TRP N N 118.57 0.01 1 21 7 7 TRP NE1 N 129.67 0.01 1 22 8 8 GLU H H 8.097 0.001 1 23 8 8 GLU HA H 3.651 0.001 1 24 8 8 GLU HB2 H 1.816 0.001 2 25 8 8 GLU HB3 H 1.789 0.001 2 26 8 8 GLU N N 121.23 0.01 1 27 9 9 ALA H H 7.952 0.001 1 28 9 9 ALA HA H 4.194 0.001 1 29 9 9 ALA HB H 1.490 0.001 1 30 9 9 ALA N N 121.97 0.01 1 31 10 10 VAL H H 7.768 0.001 1 32 10 10 VAL HA H 3.993 0.001 1 33 10 10 VAL HB H 2.240 0.001 1 34 10 10 VAL HG1 H 1.150 0.001 2 35 10 10 VAL HG2 H 1.125 0.001 2 36 10 10 VAL N N 119.65 0.01 1 37 11 11 ALA H H 8.575 0.001 1 38 11 11 ALA HA H 4.002 0.001 1 39 11 11 ALA HB H 1.447 0.001 1 40 11 11 ALA N N 122.60 0.001 1 41 12 12 ALA H H 8.023 0.001 1 42 12 12 ALA HA H 4.102 0.001 1 43 12 12 ALA HB H 1.593 0.001 1 44 12 12 ALA N N 119.30 0.01 1 45 13 13 ALA H H 7.770 0.001 1 46 13 13 ALA HA H 4.345 0.001 1 47 13 13 ALA HB H 1.713 0.001 1 48 13 13 ALA N N 123.09 0.001 1 49 14 14 VAL H H 9.003 0.01 1 50 14 14 VAL HA H 4.047 0.001 1 51 14 14 VAL HB H 2.548 0.001 1 52 14 14 VAL HG1 H 1.194 0.001 2 53 14 14 VAL HG2 H 1.464 0.001 2 54 14 14 VAL N N 121.16 0.01 1 55 15 15 ALA H H 8.634 0.001 1 56 15 15 ALA HA H 4.088 0.001 1 57 15 15 ALA HB H 1.574 0.001 1 58 15 15 ALA N N 120.97 0.01 1 59 16 16 SER H H 8.050 0.001 1 60 16 16 SER HA H 4.262 0.001 1 61 16 16 SER HB2 H 4.094 0.001 2 62 16 16 SER HB3 H 4.063 0.001 2 63 16 16 SER N N 112.07 0.01 1 64 17 17 LYS H H 7.824 0.001 1 65 17 17 LYS HA H 4.222 0.001 1 66 17 17 LYS HB2 H 2.179 0.001 2 67 17 17 LYS HB3 H 1.698 0.001 2 68 17 17 LYS HD2 H 1.346 0.001 2 69 17 17 LYS HD3 H 2.318 0.001 2 70 17 17 LYS HE2 H 1.900 0.001 2 71 17 17 LYS HE3 H 0.978 0.001 2 72 17 17 LYS HG2 H 0.026 0.001 2 73 17 17 LYS HG3 H 1.200 0.001 2 74 17 17 LYS N N 124.51 0.01 1 75 18 18 ILE H H 8.439 0.001 1 76 18 18 ILE HA H 3.880 0.001 1 77 18 18 ILE HD1 H 1.195 0.001 1 78 18 18 ILE HG2 H 0.850 0.001 1 79 18 18 ILE N N 119.08 0.01 1 80 19 19 VAL H H 7.902 0.001 1 81 19 19 VAL HA H 3.517 0.001 1 82 19 19 VAL HB H 2.192 0.001 1 83 19 19 VAL HG1 H 1.087 0.001 2 84 19 19 VAL HG2 H 0.942 0.001 2 85 19 19 VAL N N 119.15 0.01 1 86 20 20 GLY H H 8.171 0.001 1 87 20 20 GLY HA2 H 4.064 0.001 2 88 20 20 GLY HA3 H 4.177 0.001 2 89 20 20 GLY N N 109.01 0.01 1 90 21 21 LEU H H 7.563 0.001 1 91 21 21 LEU HA H 4.428 0.001 1 92 21 21 LEU HB2 H 2.064 0.001 2 93 21 21 LEU HB3 H 1.813 0.001 2 94 21 21 LEU HD1 H 1.109 0.001 2 95 21 21 LEU HD2 H 0.927 0.001 2 96 21 21 LEU HG H 1.921 0.001 1 97 21 21 LEU N N 120.46 0.01 1 98 22 22 TRP H H 7.351 0.001 1 99 22 22 TRP HA H 5.398 0.001 1 100 22 22 TRP HB2 H 3.730 0.001 2 101 22 22 TRP HB3 H 2.688 0.001 2 102 22 22 TRP HD1 H 7.051 0.001 1 103 22 22 TRP HE1 H 9.672 0.001 1 104 22 22 TRP HE3 H 7.490 0.001 1 105 22 22 TRP HH2 H 7.175 0.001 1 106 22 22 TRP HZ2 H 7.440 0.001 1 107 22 22 TRP HZ3 H 7.072 0.001 1 108 22 22 TRP N N 122.25 0.01 1 109 22 22 TRP NE1 N 127.52 0.01 1 110 23 23 ARG H H 9.002 0.001 1 111 23 23 ARG HA H 4.171 0.001 1 112 23 23 ARG HB2 H 1.790 0.001 2 113 23 23 ARG HD2 H 3.256 0.001 2 114 23 23 ARG HD3 H 3.171 0.001 2 115 23 23 ARG HG2 H 1.593 0.001 2 116 23 23 ARG N N 129.78 0.01 1 117 24 24 ASN H H 9.116 0.001 1 118 24 24 ASN HA H 4.362 0.001 1 119 24 24 ASN HB2 H 2.841 0.001 2 120 24 24 ASN HB3 H 3.038 0.001 2 121 24 24 ASN HD21 H 7.671 0.001 2 122 24 24 ASN HD22 H 6.911 0.001 2 123 24 24 ASN ND2 N 113.32 0.01 1 124 25 25 GLU H H 8.673 0.001 1 125 25 25 GLU HA H 4.760 0.001 1 126 25 25 GLU HB2 H 2.461 0.001 2 127 25 25 GLU HB3 H 2.337 0.001 2 128 25 25 GLU HG2 H 2.339 0.001 2 129 25 25 GLU N N 109.99 0.01 1 130 26 26 LYS H H 8.257 0.001 1 131 26 26 LYS HA H 5.485 0.001 1 132 26 26 LYS HB2 H 1.963 0.001 2 133 26 26 LYS HB3 H 2.014 0.001 2 134 26 26 LYS HD2 H 1.691 0.001 2 135 26 26 LYS HG2 H 1.560 0.001 2 136 26 26 LYS HG3 H 1.624 0.001 2 137 26 26 LYS N N 119.09 0.01 1 138 27 27 THR H H 8.791 0.001 1 139 27 27 THR HA H 4.835 0.001 1 140 27 27 THR HB H 4.081 0.001 1 141 27 27 THR HG2 H 0.898 0.001 1 142 27 27 THR N N 115.27 0.01 1 143 28 28 GLU H H 8.430 0.001 1 144 28 28 GLU HA H 5.271 0.001 1 145 28 28 GLU HB2 H 1.955 0.001 2 146 28 28 GLU HB3 H 2.090 0.001 2 147 28 28 GLU HG2 H 2.248 0.001 2 148 28 28 GLU HG3 H 2.248 0.001 2 149 28 28 GLU N N 125.52 0.01 1 150 29 29 LEU H H 7.785 0.001 1 151 29 29 LEU HA H 3.984 0.001 1 152 29 29 LEU HB2 H 1.600 0.001 2 153 29 29 LEU HB3 H 1.600 0.001 2 154 29 29 LEU HD1 H 0.973 0.001 2 155 29 29 LEU HD2 H 0.856 0.001 2 156 29 29 LEU HG H 1.150 0.001 1 157 29 29 LEU N N 118.35 0.01 1 158 30 30 LEU H H 5.227 0.001 1 159 30 30 LEU HA H 3.173 0.001 1 160 30 30 LEU HB2 H 1.830 0.001 2 161 30 30 LEU HD1 H 0.763 0.001 2 162 30 30 LEU HD2 H 0.987 0.001 2 163 30 30 LEU HG H 1.210 0.001 1 164 31 31 GLY H H 8.762 0.001 1 165 31 31 GLY HA2 H 3.484 0.001 2 166 31 31 GLY HA3 H 3.799 0.001 2 167 31 31 GLY N N 104.31 0.01 1 168 32 32 HIS H H 7.500 0.001 1 169 32 32 HIS HA H 4.340 0.001 1 170 32 32 HIS HB2 H 2.794 0.001 2 171 32 32 HIS HB3 H 2.697 0.001 2 172 32 32 HIS HD2 H 5.770 0.001 1 173 32 32 HIS HE1 H 7.910 0.001 1 174 32 32 HIS N N 119.19 0.01 1 175 33 33 GLU H H 8.750 0.001 1 176 33 33 GLU HA H 4.479 0.001 1 177 33 33 GLU HB2 H 2.078 0.001 2 178 33 33 GLU HG2 H 2.356 0.001 2 179 33 33 GLU N N 123.03 0.01 1 180 34 34 CYS H H 8.530 0.001 1 181 34 34 CYS HA H 5.144 0.001 1 182 34 34 CYS HB2 H 2.630 0.001 2 183 34 34 CYS N N 126.34 0.01 1 184 35 35 LYS H H 8.804 0.001 1 185 35 35 LYS HA H 4.540 0.001 1 186 35 35 LYS HB2 H -0.379 0.001 2 187 35 35 LYS HB3 H 0.643 0.001 2 188 35 35 LYS HD2 H 1.577 0.001 2 189 35 35 LYS HG2 H 1.056 0.001 2 190 35 35 LYS N N 123.36 0.01 1 191 36 36 PHE H H 7.735 0.001 1 192 36 36 PHE HA H 5.535 0.001 1 193 36 36 PHE HB2 H 2.802 0.001 2 194 36 36 PHE HB3 H 2.243 0.001 2 195 36 36 PHE HD1 H 6.285 0.001 3 196 36 36 PHE HD2 H 6.285 0.001 3 197 36 36 PHE HE1 H 7.257 0.001 3 198 36 36 PHE HE2 H 7.257 0.001 3 199 36 36 PHE HZ H 7.389 0.001 1 200 36 36 PHE N N 124.21 0.01 1 201 37 37 THR H H 9.268 0.001 1 202 37 37 THR HA H 5.358 0.001 1 203 37 37 THR HB H 4.438 0.001 1 204 37 37 THR HG2 H 1.465 0.001 1 205 37 37 THR N N 117.57 0.01 1 206 38 38 VAL H H 8.880 0.001 1 207 38 38 VAL HA H 5.137 0.001 1 208 38 38 VAL HB H 2.314 0.001 1 209 38 38 VAL HG1 H 0.957 0.001 2 210 38 38 VAL HG2 H 1.087 0.001 2 211 38 38 VAL N N 121.60 0.01 1 212 39 39 LYS H H 8.916 0.001 1 213 39 39 LYS HA H 5.372 0.001 1 214 39 39 LYS HB2 H 2.050 0.001 2 215 39 39 LYS HB3 H 1.879 0.001 2 216 39 39 LYS HG2 H 1.660 0.001 2 217 39 39 LYS HG3 H 1.660 0.001 2 218 39 39 LYS N N 126.84 0.01 1 219 40 40 PRO HA H 5.196 0.001 1 220 40 40 PRO HB2 H 1.940 0.001 2 221 40 40 PRO HB3 H 2.062 0.001 2 222 40 40 PRO HD2 H 4.074 0.001 2 223 40 40 PRO HD3 H 3.952 0.001 2 224 40 40 PRO HG2 H 2.208 0.001 2 225 41 41 TYR H H 9.193 0.001 1 226 41 41 TYR HA H 4.704 0.001 1 227 41 41 TYR HB2 H 3.010 0.001 2 228 41 41 TYR HB3 H 2.790 0.001 2 229 41 41 TYR HD1 H 6.920 0.001 3 230 41 41 TYR HD2 H 6.920 0.001 3 231 41 41 TYR HE1 H 6.472 0.001 3 232 41 41 TYR HE2 H 6.472 0.001 3 233 41 41 TYR N N 119.64 0.01 1 234 42 42 LEU H H 8.293 0.001 1 235 42 42 LEU HA H 4.940 0.001 1 236 42 42 LEU HB2 H 1.584 0.001 2 237 42 42 LEU HB3 H 1.357 0.001 2 238 42 42 LEU HD1 H 0.722 0.001 2 239 42 42 LEU HD2 H 0.825 0.001 2 240 42 42 LEU HG H 1.478 0.001 1 241 42 42 LEU N N 120.76 0.01 1 242 43 43 LYS H H 8.862 0.001 1 243 43 43 LYS HA H 4.360 0.001 1 244 43 43 LYS HB2 H 1.343 0.001 2 245 43 43 LYS HB3 H 1.608 0.001 2 246 43 43 LYS HG2 H 1.231 0.001 2 247 43 43 LYS N N 125.07 0.01 1 248 44 44 ARG H H 9.116 0.001 1 249 44 44 ARG HA H 3.495 0.001 1 250 44 44 ARG HB2 H 1.890 0.001 2 251 44 44 ARG HB3 H 1.980 0.001 2 252 44 44 ARG HD2 H 3.197 0.001 2 253 44 44 ARG HG2 H 1.533 0.001 2 254 45 45 PHE H H 8.268 0.001 1 255 45 45 PHE HA H 4.220 0.001 1 256 45 45 PHE HB2 H 3.313 0.001 2 257 45 45 PHE HB3 H 3.490 0.001 2 258 45 45 PHE HD1 H 7.228 0.001 3 259 45 45 PHE HD2 H 7.228 0.001 3 260 45 45 PHE HE1 H 7.380 0.001 3 261 45 45 PHE HE2 H 7.380 0.001 3 262 45 45 PHE HZ H 7.340 0.001 1 263 46 46 GLN H H 7.960 0.001 1 264 46 46 GLN HA H 4.687 0.001 1 265 46 46 GLN HB2 H 2.205 0.001 2 266 46 46 GLN HB3 H 2.080 0.001 2 267 46 46 GLN HG2 H 2.414 0.001 2 268 46 46 GLN N N 120.20 0.01 1 269 47 47 VAL H H 8.390 0.001 1 270 47 47 VAL HA H 4.181 0.001 1 271 47 47 VAL HB H 1.844 0.001 1 272 47 47 VAL HG1 H 0.603 0.001 2 273 47 47 VAL HG2 H 0.902 0.001 2 274 47 47 VAL N N 124.23 0.01 1 275 48 48 TYR H H 8.758 0.001 1 276 48 48 TYR HA H 4.479 0.001 1 277 48 48 TYR HB2 H 2.467 0.001 2 278 48 48 TYR HB3 H 1.767 0.001 2 279 48 48 TYR HD1 H 6.826 0.001 3 280 48 48 TYR HD2 H 6.826 0.001 3 281 48 48 TYR HE1 H 6.742 0.001 3 282 48 48 TYR HE2 H 6.742 0.001 3 283 48 48 TYR N N 128.70 0.01 1 284 49 49 TYR H H 8.833 0.001 1 285 49 49 TYR HA H 4.966 0.001 1 286 49 49 TYR HB2 H 2.674 0.001 2 287 49 49 TYR HB3 H 2.735 0.001 2 288 49 49 TYR HD1 H 6.771 0.001 3 289 49 49 TYR HD2 H 6.771 0.001 3 290 49 49 TYR HE1 H 6.771 0.001 3 291 49 49 TYR HE2 H 6.771 0.001 3 292 49 49 TYR N N 115.27 0.01 1 293 50 50 LYS H H 9.180 0.001 1 294 50 50 LYS HA H 5.481 0.001 1 295 50 50 LYS HB2 H 1.967 0.001 2 296 50 50 LYS HB3 H 1.777 0.001 2 297 50 50 LYS HD2 H 1.421 0.001 2 298 50 50 LYS HD3 H 1.421 0.001 2 299 50 50 LYS HG2 H 1.337 0.001 2 300 50 50 LYS HG3 H 1.337 0.001 2 301 50 50 LYS N N 122.17 0.01 1 302 51 51 GLY H H 9.472 0.001 1 303 51 51 GLY HA2 H 3.938 0.001 2 304 51 51 GLY HA3 H 5.549 0.001 2 305 51 51 GLY N N 117.98 0.001 1 306 52 52 ARG H H 8.857 0.001 1 307 52 52 ARG HA H 5.265 0.001 1 308 52 52 ARG HB2 H 1.928 0.001 2 309 52 52 ARG HB3 H 1.783 0.001 2 310 52 52 ARG HD2 H 2.981 0.001 2 311 52 52 ARG HD3 H 2.889 0.001 2 312 52 52 ARG HG2 H 1.593 0.001 2 313 52 52 ARG HG3 H 1.603 0.001 2 314 52 52 ARG N N 123.15 0.01 1 315 53 53 MET H H 8.853 0.001 1 316 53 53 MET HA H 5.593 0.001 1 317 53 53 MET HB2 H 2.355 0.001 2 318 53 53 MET HB3 H 1.567 0.001 2 319 53 53 MET HG2 H 1.362 0.001 2 320 53 53 MET HG3 H 1.275 0.001 2 321 53 53 MET N N 121.71 0.01 1 322 54 54 TRP H H 9.073 0.001 1 323 54 54 TRP HA H 5.177 0.001 1 324 54 54 TRP HB2 H 3.618 0.001 2 325 54 54 TRP HB3 H 3.452 0.001 2 326 54 54 TRP HD1 H 7.254 0.001 1 327 54 54 TRP HE1 H 10.473 0.001 1 328 54 54 TRP HE3 H 7.220 0.001 1 329 54 54 TRP HH2 H 7.242 0.001 1 330 54 54 TRP HZ2 H 7.522 0.001 1 331 54 54 TRP HZ3 H 7.095 0.001 1 332 54 54 TRP N N 128.28 0.01 1 333 54 54 TRP NE1 N 129.30 0.01 1 334 55 55 CYS H H 10.480 0.001 1 335 55 55 CYS HA H 5.234 0.001 1 336 55 55 CYS HB2 H 3.440 0.001 2 337 55 55 CYS N N 122.09 0.01 1 338 56 56 PRO HA H 4.623 0.001 1 339 56 56 PRO HB2 H 2.573 0.001 2 340 56 56 PRO HB3 H 2.170 0.001 2 341 56 56 PRO HD2 H 3.851 0.001 2 342 56 56 PRO HD3 H 3.659 0.001 2 343 56 56 PRO HG2 H 2.233 0.001 2 344 56 56 PRO HG3 H 2.149 0.001 2 345 57 57 GLY H H 9.054 0.001 1 346 57 57 GLY HA2 H 4.512 0.001 2 347 57 57 GLY HA3 H 3.829 0.001 2 348 58 58 TRP H H 7.940 0.001 1 349 58 58 TRP HA H 5.147 0.001 1 350 58 58 TRP HB2 H 2.820 0.001 2 351 58 58 TRP HB3 H 3.185 0.001 2 352 58 58 TRP HD1 H 7.180 0.001 1 353 58 58 TRP HE1 H 10.199 0.001 1 354 58 58 TRP HE3 H 7.111 0.001 1 355 58 58 TRP HH2 H 6.616 0.001 1 356 58 58 TRP HZ2 H 7.221 0.001 1 357 58 58 TRP HZ3 H 6.783 0.001 1 358 58 58 TRP N N 120.96 0.01 1 359 58 58 TRP NE1 N 130.02 0.01 1 360 59 59 THR H H 7.412 0.001 1 361 59 59 THR HA H 4.540 0.001 1 362 59 59 THR HB H 3.361 0.001 1 363 59 59 THR HG2 H 0.693 0.001 1 364 59 59 THR N N 109.19 0.01 1 365 60 60 ALA H H 8.524 0.001 1 366 60 60 ALA HA H 4.522 0.001 1 367 60 60 ALA HB H 1.440 0.001 1 368 61 61 ILE H H 7.858 0.001 1 369 61 61 ILE HA H 3.644 0.001 1 370 61 61 ILE HB H 1.197 0.001 1 371 61 61 ILE HD1 H 0.795 0.001 1 372 61 61 ILE HG12 H 1.279 0.001 2 373 61 61 ILE HG13 H 1.279 0.001 2 374 61 61 ILE HG2 H 0.253 0.001 1 375 61 61 ILE N N 121.87 0.01 1 376 62 62 ARG H H 8.208 0.001 1 377 62 62 ARG HA H 5.460 0.001 1 378 62 62 ARG HB2 H 1.893 0.001 2 379 62 62 ARG HB3 H 1.751 0.001 2 380 62 62 ARG HG2 H 1.748 0.001 2 381 62 62 ARG HG3 H 1.630 0.001 2 382 62 62 ARG N N 124.13 0.01 1 383 63 63 GLY H H 9.657 0.001 1 384 63 63 GLY HA2 H 3.473 0.001 2 385 63 63 GLY HA3 H 5.174 0.001 2 386 63 63 GLY N N 109.86 0.01 1 387 64 64 GLU H H 9.770 0.001 1 388 64 64 GLU HA H 5.316 0.001 1 389 64 64 GLU HB2 H 1.972 0.001 2 390 64 64 GLU HG2 H 2.202 0.001 2 391 64 64 GLU N N 124.78 0.01 1 392 65 65 ALA H H 8.113 0.001 1 393 65 65 ALA HA H 4.610 0.001 1 394 65 65 ALA HB H 1.350 0.001 1 395 65 65 ALA N N 122.11 0.001 1 396 66 66 SER H H 8.465 0.001 1 397 66 66 SER HA H 6.037 0.001 1 398 66 66 SER HB2 H 3.905 0.001 2 399 66 66 SER HB3 H 3.905 0.001 2 400 66 66 SER N N 113.98 0.01 1 401 67 67 THR H H 8.862 0.001 1 402 67 67 THR HA H 5.063 0.001 1 403 67 67 THR HB H 4.731 0.001 1 404 67 67 THR HG2 H 1.228 0.001 1 405 67 67 THR N N 117.29 0.01 1 406 68 68 ARG H H 8.675 0.001 1 407 68 68 ARG HA H 4.259 0.001 1 408 68 68 ARG N N 119.41 0.01 1 409 69 69 SER H H 8.060 0.001 1 410 69 69 SER HA H 4.695 0.001 1 411 69 69 SER HB2 H 3.874 0.001 2 412 69 69 SER HB3 H 3.960 0.001 2 413 70 70 GLN H H 8.740 0.001 1 414 70 70 GLN HA H 3.033 0.001 1 415 71 71 SER H H 8.195 0.001 1 416 71 71 SER HB2 H 3.910 0.001 2 417 72 72 GLY H H 8.203 0.001 1 418 72 72 GLY HA2 H 3.977 0.001 2 419 72 72 GLY HA3 H 4.257 0.001 2 420 73 73 VAL H H 7.594 0.001 1 421 73 73 VAL HA H 3.803 0.001 1 422 73 73 VAL HB H 2.410 0.001 1 423 73 73 VAL HG1 H 1.042 0.001 2 424 73 73 VAL HG2 H 1.016 0.001 2 425 73 73 VAL N N 120.89 0.001 1 426 74 74 ALA H H 8.509 0.001 1 427 74 74 ALA HA H 3.943 0.001 1 428 74 74 ALA HB H 1.424 0.001 1 429 74 74 ALA N N 129.25 0.01 1 430 75 75 GLY H H 8.561 0.001 1 431 75 75 GLY HA2 H 3.741 0.001 2 432 75 75 GLY HA3 H 4.017 0.001 2 433 75 75 GLY N N 105.81 0.01 1 434 76 76 LYS H H 7.704 0.001 1 435 76 76 LYS HA H 4.008 0.001 1 436 76 76 LYS HB2 H 1.816 0.001 2 437 76 76 LYS HB3 H 1.760 0.001 2 438 76 76 LYS HG2 H 1.678 0.001 2 439 76 76 LYS HG3 H 1.543 0.001 2 440 76 76 LYS N N 120.19 0.01 1 441 77 77 THR H H 8.172 0.001 1 442 77 77 THR HA H 4.336 0.001 1 443 77 77 THR HB H 3.407 0.001 1 444 77 77 THR HG2 H 0.485 0.001 1 445 77 77 THR N N 119.79 0.01 1 446 78 78 ALA H H 8.113 0.001 1 447 78 78 ALA HA H 4.185 0.001 1 448 78 78 ALA HB H 1.552 0.001 1 449 78 78 ALA N N 122.96 0.01 1 450 79 79 LYS H H 8.344 0.001 1 451 79 79 LYS HA H 3.830 0.001 1 452 79 79 LYS HB2 H 1.916 0.001 2 453 79 79 LYS HB3 H 1.916 0.001 2 454 79 79 LYS HD2 H 1.729 0.001 2 455 79 79 LYS HD3 H 1.729 0.001 2 456 79 79 LYS HG2 H 1.428 0.001 2 457 79 79 LYS HG3 H 1.428 0.001 2 458 79 79 LYS N N 116.41 0.01 1 459 80 80 ASP H H 7.733 0.001 1 460 80 80 ASP HA H 4.514 0.001 1 461 80 80 ASP HB2 H 2.919 0.001 2 462 80 80 ASP HB3 H 2.983 0.001 2 463 80 80 ASP N N 119.36 0.01 1 464 81 81 PHE H H 7.828 0.001 1 465 81 81 PHE HA H 3.527 0.001 1 466 81 81 PHE HB2 H 3.442 0.001 2 467 81 81 PHE HB3 H 2.768 0.001 2 468 81 81 PHE HD1 H 6.732 0.001 3 469 81 81 PHE HD2 H 6.732 0.001 3 470 81 81 PHE HE1 H 6.912 0.001 3 471 81 81 PHE HE2 H 6.912 0.001 3 472 81 81 PHE HZ H 6.587 0.001 1 473 81 81 PHE N N 116.75 0.01 1 474 82 82 VAL H H 8.486 0.001 1 475 82 82 VAL HA H 3.276 0.001 1 476 82 82 VAL HB H 2.187 0.001 1 477 82 82 VAL HG1 H 1.073 0.001 2 478 82 82 VAL HG2 H 1.161 0.001 2 479 82 82 VAL N N 116.80 0.01 1 480 83 83 ARG H H 8.720 0.001 1 481 83 83 ARG HA H 4.003 0.001 1 482 83 83 ARG HB2 H 2.081 0.001 2 483 83 83 ARG HB3 H 1.947 0.001 2 484 83 83 ARG HG2 H 1.673 0.001 2 485 83 83 ARG N N 118.58 0.01 1 486 84 84 LYS H H 7.404 0.001 1 487 84 84 LYS HA H 3.909 0.001 1 488 84 84 LYS HB2 H 1.615 0.001 2 489 84 84 LYS HB3 H 1.615 0.001 2 490 84 84 LYS HD2 H 1.493 0.001 2 491 84 84 LYS HD3 H 1.493 0.001 2 492 84 84 LYS HG2 H 1.345 0.001 2 493 84 84 LYS HG3 H 1.345 0.001 2 494 84 84 LYS N N 118.76 0.01 1 495 85 85 ALA H H 8.483 0.001 1 496 85 85 ALA HA H 3.542 0.001 1 497 85 85 ALA HB H 0.990 0.001 1 498 85 85 ALA N N 121.51 0.01 1 499 86 86 PHE H H 8.529 0.001 1 500 86 86 PHE HA H 4.330 0.001 1 501 86 86 PHE HB2 H 2.578 0.001 2 502 86 86 PHE HB3 H 2.101 0.001 2 503 86 86 PHE HD1 H 7.098 0.001 3 504 86 86 PHE HD2 H 7.098 0.001 3 505 86 86 PHE HE1 H 6.921 0.001 3 506 86 86 PHE HE2 H 6.921 0.001 3 507 86 86 PHE HZ H 6.880 0.001 1 508 86 86 PHE N N 118.07 0.01 1 509 87 87 GLN H H 8.254 0.001 1 510 87 87 GLN HA H 3.987 0.001 1 511 87 87 GLN HB2 H 2.121 0.001 2 512 87 87 GLN HB3 H 2.294 0.001 2 513 87 87 GLN HG2 H 2.666 0.001 2 514 87 87 GLN HG3 H 2.450 0.001 2 515 87 87 GLN N N 120.89 0.01 1 516 88 88 LYS H H 7.946 0.001 1 517 88 88 LYS HA H 4.320 0.001 1 518 88 88 LYS HB2 H 1.650 0.001 2 519 88 88 LYS HB3 H 1.906 0.001 2 520 88 88 LYS HG2 H 1.481 0.001 2 521 88 88 LYS HG3 H 1.347 0.001 2 522 88 88 LYS N N 115.29 0.01 1 523 89 89 GLY H H 7.563 0.001 1 524 89 89 GLY HA2 H 3.819 0.001 2 525 89 89 GLY HA3 H 4.057 0.001 2 526 89 89 GLY N N 107.58 0.01 1 527 90 90 LEU H H 8.063 0.001 1 528 90 90 LEU HA H 4.081 0.001 1 529 90 90 LEU HB2 H 1.152 0.001 2 530 90 90 LEU HB3 H 1.389 0.001 2 531 90 90 LEU HD1 H 0.339 0.001 2 532 90 90 LEU HD2 H -0.097 0.001 2 533 90 90 LEU HG H 1.233 0.001 1 534 90 90 LEU N N 120.80 0.01 1 535 91 91 ILE H H 6.525 0.001 1 536 91 91 ILE HA H 4.600 0.001 1 537 91 91 ILE HB H 1.227 0.001 1 538 91 91 ILE HD1 H 0.593 0.001 1 539 91 91 ILE HG12 H 1.094 0.001 2 540 91 91 ILE HG13 H 1.094 0.001 2 541 91 91 ILE HG2 H 0.783 0.001 1 542 91 91 ILE N N 109.80 0.01 1 543 92 92 SER H H 8.822 0.001 1 544 92 92 SER HA H 4.874 0.001 1 545 92 92 SER HB2 H 4.044 0.001 2 546 92 92 SER HB3 H 4.457 0.001 2 547 92 92 SER N N 120.24 0.01 1 548 93 93 GLN H H 9.324 0.001 1 549 93 93 GLN HA H 4.020 0.001 1 550 93 93 GLN HB2 H 2.190 0.001 2 551 93 93 GLN HG2 H 2.380 0.001 2 552 93 93 GLN N N 121.83 0.01 1 553 94 94 GLN H H 8.740 0.001 1 554 94 94 GLN HA H 4.236 0.001 1 555 94 94 GLN HB2 H 2.520 0.001 2 556 95 95 GLU H H 7.953 0.001 1 557 95 95 GLU HA H 4.158 0.001 1 558 95 95 GLU HB2 H 2.084 0.001 2 559 95 95 GLU HB3 H 2.198 0.001 2 560 95 95 GLU HG2 H 2.342 0.001 2 561 95 95 GLU HG3 H 2.404 0.001 2 562 95 95 GLU N N 120.11 0.01 1 563 96 96 ALA H H 8.406 0.001 1 564 96 96 ALA HA H 4.160 0.001 1 565 96 96 ALA HB H 1.672 0.001 1 566 96 96 ALA N N 122.16 0.01 1 567 97 97 ASN H H 8.559 0.001 1 568 97 97 ASN HA H 4.561 0.001 1 569 97 97 ASN HB2 H 2.973 0.001 2 570 97 97 ASN HB3 H 2.856 0.001 2 571 97 97 ASN N N 115.72 0.01 1 572 98 98 GLN H H 8.096 0.001 1 573 98 98 GLN HA H 4.161 0.001 1 574 98 98 GLN HB2 H 2.288 0.001 2 575 98 98 GLN HB3 H 2.321 0.001 2 576 98 98 GLN HE21 H 7.527 0.001 2 577 98 98 GLN HE22 H 6.924 0.001 2 578 98 98 GLN HG2 H 2.588 0.001 2 579 98 98 GLN HG3 H 2.483 0.001 2 580 98 98 GLN N N 119.99 0.01 1 581 98 98 GLN NE2 N 112.36 0.01 1 582 99 99 TRP H H 8.261 0.001 1 583 99 99 TRP HA H 4.440 0.001 1 584 99 99 TRP HB2 H 3.431 0.001 2 585 99 99 TRP HB3 H 3.542 0.001 2 586 99 99 TRP HD1 H 7.582 0.001 1 587 99 99 TRP HE1 H 11.328 0.001 1 588 99 99 TRP HE3 H 7.507 0.001 1 589 99 99 TRP HH2 H 7.262 0.001 1 590 99 99 TRP HZ2 H 7.675 0.001 1 591 99 99 TRP HZ3 H 7.454 0.001 1 592 99 99 TRP N N 122.15 0.01 1 593 99 99 TRP NE1 N 132.92 0.01 1 594 100 100 LEU H H 8.367 0.001 1 595 100 100 LEU HA H 3.751 0.001 1 596 100 100 LEU HB2 H 2.101 0.001 2 597 100 100 LEU HB3 H 2.172 0.001 2 598 100 100 LEU HD1 H 1.071 0.001 2 599 100 100 LEU HD2 H 0.909 0.001 2 600 100 100 LEU HG H 1.633 0.001 1 601 100 100 LEU N N 118.16 0.01 1 602 101 101 SER H H 7.462 0.001 1 603 101 101 SER HA H 4.483 0.001 1 604 101 101 SER HB2 H 4.031 0.001 2 605 101 101 SER HB3 H 4.010 0.001 2 606 101 101 SER N N 113.49 0.001 1 607 102 102 SER H H 7.373 0.001 1 608 102 102 SER HA H 4.271 0.001 1 609 102 102 SER HB2 H 3.888 0.001 2 610 102 102 SER HB3 H 3.888 0.001 2 611 102 102 SER N N 122.70 0.01 1 stop_ save_