data_16591 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shifts for the immune inhibitory receptor LAIR-1 collagen binding domain ; _BMRB_accession_number 16591 _BMRB_flat_file_name bmr16591.str _Entry_type original _Submission_date 2009-10-29 _Accession_date 2009-10-29 _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 Brondijk Harma . . 2 'de Ruiter' Talitha . . 3 Ballering Joost . . 4 Wienk Hans . . 5 Lebbink 'Robert Jan' . . 6 'van Ingen' Hugo . . 7 Boelens Rolf . . 8 Farndale Richard . . 9 Meyaard Linde . . 10 Huizinga Eric . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 475 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-01 update BMRB 'completed entry citation' 2010-02-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Crystal structure and collagen-binding site of immune inhibitory receptor LAIR-1: unexpected implications for collagen binding by platelet receptor GPVI.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20007810 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brondijk 'T. Harma C' . . 2 'de Ruiter' Talitha . . 3 Ballering Joost . . 4 Wienk Hans . . 5 Lebbink 'Robert Jan' . . 6 'van Ingen' Hugo . . 7 Boelens Rolf . . 8 Farndale Richard W. . 9 Meyaard Linde . . 10 Huizinga Eric G. . stop_ _Journal_abbreviation Blood _Journal_name_full Blood _Journal_volume 115 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1364 _Page_last 1373 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LAIR-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LAIR-1 $LAIR-1 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_LAIR-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LAIR-1 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; SQEEDLPRPSISAEPGTVIP LGSHVTFVCRGPVGVQTFRL ERESRSTYNDTEDVSQASPS ESEARFRIDSVSEGNAGPYR CIYYKPPKWSEQSDYLELLV KEAAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 21. SER 2 22 GLN 3 23 GLU 4 24 GLU 5 25 ASP 6 26 LEU 7 27 PRO 8 28 ARG 9 29 PRO 10 30 SER 11 31 ILE 12 32 SER 13 33 ALA 14 34 GLU 15 35 PRO 16 36 GLY 17 37 THR 18 38 VAL 19 39 ILE 20 40 PRO 21 41 LEU 22 42 GLY 23 43 SER 24 44 HIS 25 45 VAL 26 46 THR 27 47 PHE 28 48 VAL 29 49 CYS 30 50 ARG 31 51 GLY 32 52 PRO 33 53 VAL 34 54 GLY 35 55 VAL 36 56 GLN 37 57 THR 38 58 PHE 39 59 ARG 40 60 LEU 41 61 GLU 42 62 ARG 43 63 GLU 44 64 SER 45 65 ARG 46 66 SER 47 67 THR 48 68 TYR 49 69 ASN 50 70 ASP 51 71 THR 52 72 GLU 53 73 ASP 54 74 VAL 55 75 SER 56 76 GLN 57 77 ALA 58 78 SER 59 79 PRO 60 80 SER 61 81 GLU 62 82 SER 63 83 GLU 64 84 ALA 65 85 ARG 66 86 PHE 67 87 ARG 68 88 ILE 69 89 ASP 70 90 SER 71 91 VAL 72 92 SER 73 93 GLU 74 94 GLY 75 95 ASN 76 96 ALA 77 97 GLY 78 98 PRO 79 99 TYR 80 100 ARG 81 101 CYS 82 102 ILE 83 103 TYR 84 104 TYR 85 105 LYS 86 106 PRO 87 107 PRO 88 108 LYS 89 109 TRP 90 110 SER 91 111 GLU 92 112 GLN 93 113 SER 94 114 ASP 95 115 TYR 96 116 LEU 97 117 GLU 98 118 LEU 99 119 LEU 100 120 VAL 101 121 LYS 102 122 GLU 103 123 ALA 104 124 ALA 105 125 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 3KGR "Crystal Structure Of The Human Leukocyte-Associated Ig-Like Receptor-1 (Lair-1)" 100.00 106 100.00 100.00 3.88e-69 PDB 3RP1 "Crystal Structure Of Human Lair-1 In C2 Space Group" 97.14 103 99.02 99.02 9.62e-67 DBJ BAG53543 "unnamed protein product [Homo sapiens]" 97.14 269 97.06 98.04 2.24e-64 GB AAF17107 "leukocyte-associated Ig-like receptor 1b [Homo sapiens]" 96.19 270 99.01 100.00 2.17e-65 GB AAF71274 "leukocyte-associated Ig-like receptor 1C isoform [Homo sapiens]" 94.29 269 98.99 100.00 4.42e-64 GB EAW72234 "leukocyte-associated Ig-like receptor 1, isoform CRA_b [Homo sapiens]" 96.19 270 99.01 100.00 2.17e-65 GB EAW72235 "leukocyte-associated Ig-like receptor 1, isoform CRA_c, partial [Homo sapiens]" 97.14 350 97.06 98.04 3.07e-63 GB EAW72237 "leukocyte-associated Ig-like receptor 1, isoform CRA_e [Homo sapiens]" 66.67 127 98.57 100.00 1.43e-40 REF XP_011546916 "PREDICTED: leukocyte-associated immunoglobulin-like receptor 1 isoform X4 [Homo sapiens]" 93.33 252 100.00 100.00 6.40e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LAIR-1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $LAIR-1 'recombinant technology' . Escherichia coli 'Origami (DE3)' pET3xa 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 $LAIR-1 0.8 mM '[U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 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' 10 . mM pH 7.2 . pH pressure 1 . atm temperature 298 . 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 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 '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LAIR-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 22 2 GLN HA H 4.276 0.000 1 2 22 2 GLN HE21 H 7.543 0.000 2 3 22 2 GLN HE22 H 6.806 0.000 2 4 22 2 GLN NE2 N 112.507 0.001 1 5 23 3 GLU H H 8.385 0.003 1 6 23 3 GLU HA H 4.216 0.000 1 7 23 3 GLU HB2 H 1.985 0.005 2 8 23 3 GLU HB3 H 1.891 0.004 2 9 23 3 GLU HG2 H 2.210 0.004 2 10 23 3 GLU HG3 H 2.210 0.004 2 11 23 3 GLU N N 121.306 0.131 1 12 24 4 GLU H H 8.222 0.002 1 13 24 4 GLU HA H 4.202 0.006 1 14 24 4 GLU HB2 H 1.967 0.004 2 15 24 4 GLU HB3 H 1.868 0.003 2 16 24 4 GLU HG2 H 2.188 0.003 2 17 24 4 GLU HG3 H 2.188 0.003 2 18 24 4 GLU N N 121.414 0.021 1 19 25 5 ASP H H 8.288 0.004 1 20 25 5 ASP HA H 4.522 0.008 1 21 25 5 ASP HB2 H 2.587 0.007 2 22 25 5 ASP HB3 H 2.526 0.001 2 23 25 5 ASP N N 122.135 0.081 1 24 26 6 LEU H H 8.332 0.002 1 25 26 6 LEU HB2 H 1.756 0.004 2 26 26 6 LEU HB3 H 1.574 0.007 2 27 26 6 LEU HD1 H 0.860 0.000 2 28 26 6 LEU HD2 H 0.766 0.000 2 29 26 6 LEU HG H 1.446 0.003 1 30 26 6 LEU N N 123.989 0.099 1 31 27 7 PRO HA H 4.495 0.000 1 32 27 7 PRO HD2 H 3.688 0.008 2 33 27 7 PRO HD3 H 3.688 0.008 2 34 28 8 ARG H H 8.938 0.003 1 35 28 8 ARG HA H 4.387 0.005 1 36 28 8 ARG HB2 H 1.836 0.007 2 37 28 8 ARG HB3 H 1.716 0.001 2 38 28 8 ARG N N 125.455 0.038 1 39 30 10 SER H H 8.630 0.004 1 40 30 10 SER HA H 4.951 0.005 1 41 30 10 SER HB2 H 3.892 0.011 2 42 30 10 SER HB3 H 3.892 0.011 2 43 30 10 SER N N 112.442 0.065 1 44 31 11 ILE H H 8.705 0.005 1 45 31 11 ILE HA H 5.639 0.009 1 46 31 11 ILE HB H 2.605 0.000 1 47 31 11 ILE HD1 H 1.012 0.005 1 48 31 11 ILE HG12 H 1.740 0.010 2 49 31 11 ILE HG13 H 1.740 0.010 2 50 31 11 ILE HG2 H 1.168 0.007 1 51 31 11 ILE N N 120.880 0.030 1 52 32 12 SER H H 8.632 0.006 1 53 32 12 SER HA H 4.548 0.004 1 54 32 12 SER HB2 H 3.744 0.006 2 55 32 12 SER HB3 H 3.744 0.006 2 56 32 12 SER N N 120.580 0.064 1 57 33 13 ALA H H 8.324 0.003 1 58 33 13 ALA HA H 5.165 0.005 1 59 33 13 ALA HB H 0.691 0.005 1 60 33 13 ALA N N 122.156 0.045 1 61 34 14 GLU H H 8.875 0.005 1 62 34 14 GLU HA H 4.499 0.004 1 63 34 14 GLU HB2 H 1.690 0.004 2 64 34 14 GLU HB3 H 1.690 0.004 2 65 34 14 GLU HG2 H 2.065 0.000 2 66 34 14 GLU HG3 H 1.985 0.002 2 67 34 14 GLU N N 118.945 0.069 1 68 36 16 GLY H H 6.963 0.003 1 69 36 16 GLY HA2 H 4.142 0.004 2 70 36 16 GLY HA3 H 3.885 0.004 2 71 36 16 GLY N N 109.823 0.031 1 72 37 17 THR H H 7.855 0.004 1 73 37 17 THR HA H 4.154 0.008 1 74 37 17 THR HG2 H 1.121 0.000 1 75 37 17 THR N N 103.483 0.037 1 76 38 18 VAL H H 7.306 0.004 1 77 38 18 VAL HA H 4.779 0.007 1 78 38 18 VAL HB H 1.897 0.012 1 79 38 18 VAL HG1 H 0.874 0.004 2 80 38 18 VAL HG2 H 0.686 0.005 2 81 38 18 VAL N N 120.846 0.012 1 82 39 19 ILE H H 8.549 0.004 1 83 39 19 ILE HA H 4.731 0.000 1 84 39 19 ILE HB H 1.739 0.010 1 85 39 19 ILE HD1 H 0.559 0.000 1 86 39 19 ILE HG12 H 1.627 0.011 2 87 39 19 ILE HG13 H 1.627 0.011 2 88 39 19 ILE HG2 H 0.663 0.008 1 89 39 19 ILE N N 129.241 0.026 1 90 41 21 LEU H H 8.122 0.007 1 91 41 21 LEU HA H 3.628 0.003 1 92 41 21 LEU HB2 H 2.062 0.002 2 93 41 21 LEU HB3 H 2.062 0.002 2 94 41 21 LEU N N 122.932 0.043 1 95 42 22 GLY H H 8.969 0.005 1 96 42 22 GLY HA2 H 4.283 0.006 2 97 42 22 GLY HA3 H 3.694 0.012 2 98 42 22 GLY N N 113.807 0.044 1 99 43 23 SER H H 8.023 0.004 1 100 43 23 SER HA H 3.891 0.011 1 101 43 23 SER HB2 H 3.843 0.005 2 102 43 23 SER HB3 H 3.843 0.005 2 103 43 23 SER N N 116.858 0.068 1 104 44 24 HIS H H 7.359 0.005 1 105 44 24 HIS HA H 5.276 0.006 1 106 44 24 HIS HB2 H 3.157 0.005 2 107 44 24 HIS HB3 H 3.013 0.006 2 108 44 24 HIS N N 116.310 0.013 1 109 45 25 VAL H H 8.379 0.007 1 110 45 25 VAL HA H 4.489 0.007 1 111 45 25 VAL HB H 1.738 0.009 1 112 45 25 VAL HG1 H 0.433 0.018 1 113 45 25 VAL HG2 H 0.433 0.018 1 114 45 25 VAL N N 116.025 0.053 1 115 46 26 THR H H 8.463 0.006 1 116 46 26 THR HA H 5.095 0.001 1 117 46 26 THR HB H 3.819 0.005 1 118 46 26 THR HG2 H 0.934 0.006 1 119 46 26 THR N N 122.189 0.021 1 120 47 27 PHE H H 9.227 0.008 1 121 47 27 PHE HA H 5.076 0.009 1 122 47 27 PHE HB2 H 2.876 0.005 2 123 47 27 PHE HB3 H 2.787 0.006 2 124 47 27 PHE HD1 H 6.813 0.000 3 125 47 27 PHE HD2 H 6.813 0.000 3 126 47 27 PHE HE1 H 7.144 0.000 3 127 47 27 PHE HE2 H 7.144 0.000 3 128 47 27 PHE N N 125.555 0.031 1 129 48 28 VAL H H 9.152 0.004 1 130 48 28 VAL HA H 4.643 0.012 1 131 48 28 VAL HB H 1.898 0.005 1 132 48 28 VAL HG1 H 0.582 0.006 1 133 48 28 VAL HG2 H 0.582 0.006 1 134 48 28 VAL N N 124.206 0.019 1 135 49 29 CYS H H 8.824 0.006 1 136 49 29 CYS HA H 5.764 0.004 1 137 49 29 CYS HB2 H 2.705 0.007 2 138 49 29 CYS HB3 H 2.705 0.007 2 139 49 29 CYS N N 125.629 0.053 1 140 50 30 ARG H H 8.625 0.008 1 141 50 30 ARG HA H 5.368 0.010 1 142 50 30 ARG HB2 H 1.835 0.013 2 143 50 30 ARG HB3 H 1.835 0.013 2 144 50 30 ARG HD2 H 3.004 0.009 2 145 50 30 ARG HD3 H 3.004 0.009 2 146 50 30 ARG HG2 H 1.675 0.002 2 147 50 30 ARG HG3 H 1.544 0.014 2 148 50 30 ARG N N 120.998 0.098 1 149 51 31 GLY H H 8.413 0.005 1 150 51 31 GLY HA2 H 3.265 0.013 2 151 51 31 GLY HA3 H 3.265 0.013 2 152 51 31 GLY N N 108.629 0.022 1 153 53 33 VAL H H 7.745 0.003 1 154 53 33 VAL HA H 3.715 0.005 1 155 53 33 VAL HB H 1.838 0.007 1 156 53 33 VAL HG1 H 0.810 0.003 1 157 53 33 VAL HG2 H 0.810 0.003 1 158 53 33 VAL N N 117.762 0.046 1 159 54 34 GLY H H 8.706 0.003 1 160 54 34 GLY HA2 H 3.969 0.005 2 161 54 34 GLY HA3 H 3.580 0.004 2 162 54 34 GLY N N 111.177 0.018 1 163 55 35 VAL H H 6.554 0.006 1 164 55 35 VAL HA H 3.118 0.009 1 165 55 35 VAL HB H 1.480 0.004 1 166 55 35 VAL HG1 H 0.144 0.003 2 167 55 35 VAL HG2 H 0.018 0.011 2 168 55 35 VAL N N 118.825 0.060 1 169 56 36 GLN H H 8.376 0.008 1 170 56 36 GLN HA H 4.425 0.009 1 171 56 36 GLN HB2 H 1.937 0.009 2 172 56 36 GLN HB3 H 1.937 0.009 2 173 56 36 GLN HE21 H 7.506 0.003 2 174 56 36 GLN HE22 H 6.714 0.002 2 175 56 36 GLN HG2 H 2.394 0.005 2 176 56 36 GLN HG3 H 2.394 0.005 2 177 56 36 GLN N N 124.702 0.053 1 178 56 36 GLN NE2 N 111.664 0.040 1 179 57 37 THR H H 7.029 0.007 1 180 57 37 THR HA H 5.105 0.006 1 181 57 37 THR HB H 3.545 0.003 1 182 57 37 THR HG2 H 1.277 0.004 1 183 57 37 THR N N 112.342 0.036 1 184 58 38 PHE H H 8.911 0.005 1 185 58 38 PHE HA H 5.290 0.006 1 186 58 38 PHE HB2 H 3.184 0.004 2 187 58 38 PHE HB3 H 2.623 0.004 2 188 58 38 PHE HD1 H 7.208 0.007 3 189 58 38 PHE HD2 H 7.208 0.007 3 190 58 38 PHE N N 123.929 0.104 1 191 59 39 ARG H H 9.628 0.004 1 192 59 39 ARG HA H 5.665 0.004 1 193 59 39 ARG HB2 H 2.060 0.010 2 194 59 39 ARG HB3 H 1.747 0.006 2 195 59 39 ARG HD2 H 3.243 0.000 2 196 59 39 ARG HD3 H 3.243 0.000 2 197 59 39 ARG HG2 H 1.588 0.000 2 198 59 39 ARG HG3 H 1.092 0.004 2 199 59 39 ARG N N 124.109 0.072 1 200 60 40 LEU H H 8.894 0.005 1 201 60 40 LEU HA H 4.814 0.006 1 202 60 40 LEU HB2 H 1.106 0.010 2 203 60 40 LEU HB3 H 1.106 0.010 2 204 60 40 LEU HD1 H -0.409 0.006 2 205 60 40 LEU HD2 H -0.409 0.006 2 206 60 40 LEU N N 128.853 0.021 1 207 61 41 GLU H H 9.395 0.003 1 208 61 41 GLU HA H 4.680 0.005 1 209 61 41 GLU HB2 H 1.699 0.007 2 210 61 41 GLU HB3 H 1.699 0.007 2 211 61 41 GLU HG2 H 1.989 0.006 2 212 61 41 GLU HG3 H 1.882 0.008 2 213 61 41 GLU N N 128.584 0.049 1 214 62 42 ARG H H 8.103 0.008 1 215 62 42 ARG HA H 4.496 0.004 1 216 62 42 ARG HB2 H 1.691 0.006 2 217 62 42 ARG HB3 H 1.691 0.006 2 218 62 42 ARG HD2 H 2.737 0.006 2 219 62 42 ARG HD3 H 2.737 0.006 2 220 62 42 ARG HG2 H 1.365 0.009 2 221 62 42 ARG HG3 H 1.365 0.009 2 222 62 42 ARG N N 121.138 0.115 1 223 63 43 GLU H H 8.074 0.003 1 224 63 43 GLU HA H 3.927 0.002 1 225 63 43 GLU HB2 H 1.866 0.000 2 226 63 43 GLU HB3 H 1.866 0.000 2 227 63 43 GLU HG2 H 2.111 0.001 2 228 63 43 GLU HG3 H 2.111 0.001 2 229 63 43 GLU N N 122.926 0.025 1 230 67 47 THR H H 7.439 0.004 1 231 67 47 THR HA H 4.310 0.004 1 232 67 47 THR HB H 4.022 0.006 1 233 67 47 THR HG2 H 1.055 0.003 1 234 67 47 THR N N 114.536 0.029 1 235 68 48 TYR H H 7.845 0.005 1 236 68 48 TYR HA H 5.244 0.005 1 237 68 48 TYR HB2 H 2.865 0.004 2 238 68 48 TYR HB3 H 2.671 0.003 2 239 68 48 TYR HD1 H 6.700 0.000 3 240 68 48 TYR HD2 H 6.700 0.000 3 241 68 48 TYR N N 120.070 0.024 1 242 69 49 ASN H H 8.376 0.005 1 243 69 49 ASN HA H 5.047 0.004 1 244 69 49 ASN HB2 H 3.019 0.002 2 245 69 49 ASN HB3 H 2.469 0.003 2 246 69 49 ASN HD21 H 7.644 0.001 2 247 69 49 ASN HD22 H 6.900 0.002 2 248 69 49 ASN N N 117.606 0.077 1 249 69 49 ASN ND2 N 111.233 0.050 1 250 70 50 ASP H H 8.838 0.004 1 251 70 50 ASP HA H 6.167 0.008 1 252 70 50 ASP HB2 H 2.698 0.006 2 253 70 50 ASP HB3 H 2.605 0.004 2 254 70 50 ASP N N 122.929 0.031 1 255 71 51 THR H H 9.277 0.005 1 256 71 51 THR HA H 4.832 0.005 1 257 71 51 THR HB H 4.011 0.004 1 258 71 51 THR HG2 H 0.869 0.005 1 259 71 51 THR N N 113.743 0.026 1 260 72 52 GLU H H 8.639 0.003 1 261 72 52 GLU HA H 5.060 0.005 1 262 72 52 GLU HB2 H 1.863 0.004 2 263 72 52 GLU HB3 H 1.863 0.004 2 264 72 52 GLU HG2 H 2.481 0.002 2 265 72 52 GLU HG3 H 2.378 0.005 2 266 72 52 GLU N N 124.936 0.047 1 267 73 53 ASP H H 8.835 0.003 1 268 73 53 ASP HA H 4.783 0.003 1 269 73 53 ASP HB2 H 2.791 0.006 2 270 73 53 ASP HB3 H 2.511 0.007 2 271 73 53 ASP N N 126.715 0.059 1 272 74 54 VAL H H 7.631 0.003 1 273 74 54 VAL HA H 4.433 0.008 1 274 74 54 VAL HB H 1.957 0.003 1 275 74 54 VAL HG1 H 0.977 0.003 2 276 74 54 VAL HG2 H 0.817 0.005 2 277 74 54 VAL N N 123.659 0.036 1 278 75 55 SER H H 9.066 0.003 1 279 75 55 SER HA H 4.792 0.009 1 280 75 55 SER HB2 H 3.743 0.005 2 281 75 55 SER HB3 H 3.743 0.005 2 282 75 55 SER N N 122.544 0.011 1 283 76 56 GLN H H 8.825 0.011 1 284 76 56 GLN HA H 4.592 0.016 1 285 76 56 GLN HB2 H 2.030 0.006 2 286 76 56 GLN HB3 H 1.918 0.015 2 287 76 56 GLN HE21 H 6.617 0.003 2 288 76 56 GLN HE22 H 7.339 0.003 2 289 76 56 GLN HG2 H 2.389 0.013 2 290 76 56 GLN HG3 H 2.302 0.001 2 291 76 56 GLN N N 123.416 0.040 1 292 76 56 GLN NE2 N 111.235 0.065 1 293 77 57 ALA H H 8.414 0.004 1 294 77 57 ALA HA H 4.238 0.013 1 295 77 57 ALA HB H 1.151 0.004 1 296 77 57 ALA N N 130.460 0.088 1 297 78 58 SER H H 8.484 0.013 1 298 78 58 SER HA H 4.779 0.012 1 299 78 58 SER HB2 H 4.199 0.000 2 300 78 58 SER HB3 H 3.835 0.002 2 301 78 58 SER N N 115.344 0.061 1 302 79 59 PRO HA H 4.300 0.004 1 303 80 60 SER H H 7.956 0.007 1 304 80 60 SER HA H 4.592 0.015 1 305 80 60 SER HB2 H 3.950 0.005 2 306 80 60 SER HB3 H 3.674 0.012 2 307 80 60 SER N N 107.547 0.028 1 308 81 61 GLU H H 7.474 0.006 1 309 81 61 GLU HA H 5.252 0.009 1 310 81 61 GLU HB2 H 1.803 0.002 2 311 81 61 GLU HB3 H 1.803 0.002 2 312 81 61 GLU HG2 H 2.098 0.003 2 313 81 61 GLU HG3 H 2.045 0.008 2 314 81 61 GLU N N 122.254 0.094 1 315 82 62 SER H H 8.654 0.007 1 316 82 62 SER HA H 5.140 0.004 1 317 82 62 SER HB2 H 3.730 0.013 2 318 82 62 SER HB3 H 3.656 0.009 2 319 82 62 SER N N 118.608 0.082 1 320 83 63 GLU H H 8.854 0.007 1 321 83 63 GLU HA H 5.333 0.005 1 322 83 63 GLU HB2 H 1.708 0.007 2 323 83 63 GLU HB3 H 1.708 0.007 2 324 83 63 GLU HG2 H 1.833 0.004 2 325 83 63 GLU HG3 H 1.833 0.004 2 326 83 63 GLU N N 118.094 0.089 1 327 84 64 ALA H H 8.193 0.005 1 328 84 64 ALA HA H 4.577 0.005 1 329 84 64 ALA HB H 0.896 0.004 1 330 84 64 ALA N N 122.505 0.016 1 331 85 65 ARG H H 8.355 0.004 1 332 85 65 ARG HA H 5.160 0.005 1 333 85 65 ARG HB2 H 1.389 0.013 2 334 85 65 ARG HB3 H 1.389 0.013 2 335 85 65 ARG HD2 H 2.927 0.000 2 336 85 65 ARG HD3 H 2.927 0.000 2 337 85 65 ARG HG2 H 1.271 0.004 2 338 85 65 ARG HG3 H 1.271 0.004 2 339 85 65 ARG N N 118.260 0.100 1 340 86 66 PHE H H 9.315 0.003 1 341 86 66 PHE HA H 4.643 0.006 1 342 86 66 PHE HB2 H 3.073 0.001 2 343 86 66 PHE HB3 H 3.073 0.001 2 344 86 66 PHE HD1 H 7.144 0.002 3 345 86 66 PHE HD2 H 7.144 0.002 3 346 86 66 PHE N N 121.781 0.017 1 347 87 67 ARG H H 8.897 0.001 1 348 87 67 ARG HA H 5.002 0.005 1 349 87 67 ARG HB2 H 1.776 0.000 2 350 87 67 ARG HB3 H 1.557 0.006 2 351 87 67 ARG HD2 H 3.019 0.013 2 352 87 67 ARG HD3 H 3.019 0.013 2 353 87 67 ARG HG2 H 1.457 0.003 2 354 87 67 ARG HG3 H 1.280 0.008 2 355 87 67 ARG N N 125.508 0.070 1 356 88 68 ILE H H 9.390 0.002 1 357 88 68 ILE HA H 4.216 0.004 1 358 88 68 ILE HB H 1.843 0.003 1 359 88 68 ILE HD1 H 0.769 0.008 1 360 88 68 ILE HG12 H 1.507 0.008 2 361 88 68 ILE HG13 H 1.507 0.008 2 362 88 68 ILE HG2 H 1.105 0.011 1 363 88 68 ILE N N 129.893 0.051 1 364 89 69 ASP H H 8.354 0.005 1 365 89 69 ASP HA H 4.434 0.006 1 366 89 69 ASP HB2 H 2.555 0.006 2 367 89 69 ASP HB3 H 2.464 0.004 2 368 89 69 ASP N N 125.296 0.094 1 369 90 70 SER H H 7.958 0.003 1 370 90 70 SER HA H 4.072 0.003 1 371 90 70 SER HB2 H 3.720 0.007 2 372 90 70 SER HB3 H 3.523 0.009 2 373 90 70 SER N N 112.071 0.025 1 374 91 71 VAL H H 8.911 0.003 1 375 91 71 VAL HA H 3.969 0.004 1 376 91 71 VAL HB H 1.918 0.003 1 377 91 71 VAL HG1 H 0.826 0.021 1 378 91 71 VAL HG2 H 0.826 0.021 1 379 91 71 VAL N N 122.968 0.091 1 380 92 72 SER H H 9.240 0.004 1 381 92 72 SER HA H 4.779 0.012 1 382 92 72 SER HB2 H 4.125 0.005 2 383 92 72 SER HB3 H 3.894 0.001 2 384 92 72 SER N N 122.356 0.068 1 385 93 73 GLU H H 9.733 0.003 1 386 93 73 GLU HA H 3.910 0.000 1 387 93 73 GLU HB2 H 2.028 0.005 2 388 93 73 GLU HB3 H 2.028 0.005 2 389 93 73 GLU HG2 H 2.306 0.000 2 390 93 73 GLU HG3 H 2.306 0.000 2 391 93 73 GLU N N 121.997 0.037 1 392 95 75 ASN H H 8.028 0.003 1 393 95 75 ASN HA H 4.640 0.005 1 394 95 75 ASN HB2 H 2.861 0.006 2 395 95 75 ASN HB3 H 2.708 0.005 2 396 95 75 ASN HD21 H 7.917 0.004 2 397 95 75 ASN HD22 H 7.292 0.004 2 398 95 75 ASN N N 115.022 0.012 1 399 95 75 ASN ND2 N 109.305 0.103 1 400 96 76 ALA H H 7.457 0.005 1 401 96 76 ALA HA H 4.177 0.008 1 402 96 76 ALA HB H 1.600 0.005 1 403 96 76 ALA N N 122.819 0.087 1 404 97 77 GLY H H 8.812 0.005 1 405 97 77 GLY HA2 H 4.841 0.003 2 406 97 77 GLY HA3 H 3.922 0.001 2 407 97 77 GLY N N 109.755 0.082 1 408 98 78 PRO HD2 H 3.612 0.000 2 409 98 78 PRO HD3 H 3.451 0.000 2 410 99 79 TYR H H 9.063 0.004 1 411 99 79 TYR HA H 5.172 0.009 1 412 99 79 TYR HB2 H 2.345 0.006 2 413 99 79 TYR HB3 H 2.123 0.006 2 414 99 79 TYR N N 122.497 0.023 1 415 100 80 ARG H H 8.641 0.004 1 416 100 80 ARG HA H 4.555 0.008 1 417 100 80 ARG HB2 H 1.530 0.006 2 418 100 80 ARG HB3 H 1.530 0.006 2 419 100 80 ARG HG2 H 1.369 0.008 2 420 100 80 ARG HG3 H 1.219 0.009 2 421 100 80 ARG N N 114.598 0.029 1 422 101 81 CYS H H 8.828 0.005 1 423 101 81 CYS HA H 5.983 0.004 1 424 101 81 CYS HB2 H 3.175 0.002 2 425 101 81 CYS HB3 H 2.925 0.003 2 426 101 81 CYS N N 117.450 0.064 1 427 102 82 ILE H H 9.421 0.005 1 428 102 82 ILE HA H 4.295 0.004 1 429 102 82 ILE HB H 1.709 0.004 1 430 102 82 ILE HD1 H 0.547 0.007 1 431 102 82 ILE HG12 H 1.405 0.012 2 432 102 82 ILE HG13 H 1.405 0.012 2 433 102 82 ILE HG2 H 0.926 0.000 1 434 102 82 ILE N N 119.211 0.043 1 435 103 83 TYR H H 8.574 0.007 1 436 103 83 TYR HA H 5.605 0.008 1 437 103 83 TYR HB2 H 2.540 0.007 2 438 103 83 TYR HB3 H 2.137 0.002 2 439 103 83 TYR N N 119.588 0.050 1 440 104 84 TYR H H 8.636 0.005 1 441 104 84 TYR HA H 4.266 0.011 1 442 104 84 TYR HB2 H 3.741 0.009 2 443 104 84 TYR HB3 H 3.741 0.009 2 444 104 84 TYR N N 120.646 0.081 1 445 105 85 LYS H H 8.104 0.005 1 446 105 85 LYS HA H 4.476 0.005 1 447 105 85 LYS HB2 H 1.889 0.006 2 448 105 85 LYS HB3 H 1.889 0.006 2 449 105 85 LYS HD2 H 1.296 0.000 2 450 105 85 LYS HD3 H 1.296 0.000 2 451 105 85 LYS HE2 H 2.881 0.000 2 452 105 85 LYS HE3 H 2.881 0.000 2 453 105 85 LYS HG2 H 1.141 0.007 2 454 105 85 LYS HG3 H 1.141 0.007 2 455 105 85 LYS N N 132.321 0.072 1 456 108 88 LYS H H 8.343 0.004 1 457 108 88 LYS HA H 4.822 0.003 1 458 108 88 LYS HB2 H 1.728 0.005 2 459 108 88 LYS HB3 H 1.728 0.005 2 460 108 88 LYS HD2 H 1.641 0.004 2 461 108 88 LYS HD3 H 1.641 0.004 2 462 108 88 LYS HE2 H 2.960 0.005 2 463 108 88 LYS HE3 H 2.960 0.005 2 464 108 88 LYS HG2 H 1.288 0.003 2 465 108 88 LYS HG3 H 1.288 0.003 2 466 108 88 LYS N N 125.929 0.062 1 467 109 89 TRP H H 8.296 0.002 1 468 109 89 TRP HA H 5.081 0.006 1 469 109 89 TRP HB2 H 3.159 0.003 2 470 109 89 TRP HB3 H 2.920 0.006 2 471 109 89 TRP HE1 H 9.735 0.002 1 472 109 89 TRP N N 119.817 0.080 1 473 109 89 TRP NE1 N 130.195 0.010 1 474 110 90 SER H H 9.187 0.003 1 475 110 90 SER HA H 3.965 0.005 1 476 110 90 SER HB2 H 3.707 0.006 2 477 110 90 SER HB3 H 3.707 0.006 2 478 110 90 SER N N 118.723 0.015 1 479 111 91 GLU H H 8.233 0.005 1 480 111 91 GLU HA H 4.315 0.005 1 481 111 91 GLU HB2 H 2.107 0.003 2 482 111 91 GLU HB3 H 1.930 0.001 2 483 111 91 GLU HG2 H 2.379 0.004 2 484 111 91 GLU HG3 H 2.379 0.004 2 485 111 91 GLU N N 115.422 0.022 1 486 112 92 GLN H H 8.599 0.005 1 487 112 92 GLN HA H 4.508 0.004 1 488 112 92 GLN HB2 H 1.904 0.004 2 489 112 92 GLN HB3 H 1.904 0.004 2 490 112 92 GLN HE21 H 8.258 0.002 2 491 112 92 GLN HE22 H 6.683 0.003 2 492 112 92 GLN HG2 H 2.227 0.010 2 493 112 92 GLN HG3 H 2.227 0.010 2 494 112 92 GLN N N 119.551 0.036 1 495 112 92 GLN NE2 N 113.766 0.068 1 496 113 93 SER H H 8.892 0.005 1 497 113 93 SER HA H 4.383 0.006 1 498 113 93 SER N N 114.642 0.017 1 499 114 94 ASP H H 8.688 0.005 1 500 114 94 ASP HA H 4.515 0.005 1 501 114 94 ASP HB2 H 2.829 0.003 2 502 114 94 ASP HB3 H 2.527 0.004 2 503 114 94 ASP N N 118.855 0.049 1 504 115 95 TYR H H 8.300 0.002 1 505 115 95 TYR HA H 5.076 0.004 1 506 115 95 TYR HB2 H 2.809 0.007 2 507 115 95 TYR HB3 H 2.721 0.003 2 508 115 95 TYR HD1 H 6.927 0.002 3 509 115 95 TYR HD2 H 6.927 0.002 3 510 115 95 TYR N N 117.854 0.036 1 511 116 96 LEU H H 9.237 0.003 1 512 116 96 LEU HA H 4.662 0.002 1 513 116 96 LEU HB2 H 1.690 0.007 2 514 116 96 LEU HB3 H 1.690 0.007 2 515 116 96 LEU HD1 H 0.939 0.014 2 516 116 96 LEU HD2 H 0.855 0.000 2 517 116 96 LEU HG H 1.580 0.009 1 518 116 96 LEU N N 123.048 0.080 1 519 117 97 GLU H H 8.809 0.005 1 520 117 97 GLU HA H 4.680 0.003 1 521 117 97 GLU HB2 H 1.816 0.010 2 522 117 97 GLU HB3 H 1.816 0.010 2 523 117 97 GLU HG2 H 1.924 0.008 2 524 117 97 GLU HG3 H 1.924 0.008 2 525 117 97 GLU N N 125.762 0.050 1 526 118 98 LEU H H 8.860 0.003 1 527 118 98 LEU HA H 4.833 0.004 1 528 118 98 LEU HB2 H 2.467 0.009 2 529 118 98 LEU HB3 H 2.467 0.009 2 530 118 98 LEU HD1 H 1.499 0.003 2 531 118 98 LEU HD2 H 1.410 0.006 2 532 118 98 LEU N N 128.756 0.064 1 533 119 99 LEU H H 9.309 0.004 1 534 119 99 LEU HA H 4.719 0.010 1 535 119 99 LEU HB2 H 1.720 0.011 2 536 119 99 LEU HB3 H 1.510 0.005 2 537 119 99 LEU HG H 1.583 0.008 1 538 119 99 LEU HD1 H 0.854 0.014 1 539 119 99 LEU HD2 H 0.854 0.014 1 540 119 99 LEU N N 131.230 0.071 1 541 120 100 VAL H H 8.099 0.004 1 542 120 100 VAL HA H 4.913 0.005 1 543 120 100 VAL HB H 1.827 0.005 1 544 120 100 VAL HG1 H 0.687 0.005 1 545 120 100 VAL HG2 H 0.687 0.005 1 546 120 100 VAL N N 120.822 0.106 1 547 121 101 LYS H H 8.059 0.004 1 548 121 101 LYS HA H 4.445 0.013 1 549 121 101 LYS HB2 H 1.585 0.007 2 550 121 101 LYS HB3 H 1.484 0.004 2 551 121 101 LYS HG2 H 1.215 0.008 2 552 121 101 LYS HG3 H 1.122 0.004 2 553 121 101 LYS N N 126.394 0.048 1 554 122 102 GLU H H 8.659 0.005 1 555 122 102 GLU HA H 4.125 0.003 1 556 122 102 GLU HB2 H 2.028 0.002 2 557 122 102 GLU HB3 H 1.924 0.003 2 558 122 102 GLU HG2 H 2.264 0.008 2 559 122 102 GLU HG3 H 2.264 0.008 2 560 122 102 GLU N N 122.444 0.057 1 561 123 103 ALA H H 8.379 0.006 1 562 123 103 ALA HA H 4.249 0.009 1 563 123 103 ALA HB H 1.366 0.004 1 564 123 103 ALA N N 124.587 0.040 1 565 124 104 ALA H H 8.251 0.003 1 566 124 104 ALA HA H 4.252 0.005 1 567 124 104 ALA HB H 1.344 0.003 1 568 124 104 ALA N N 123.940 0.018 1 569 125 105 ALA H H 7.829 0.002 1 570 125 105 ALA HA H 4.050 0.018 1 571 125 105 ALA HB H 1.291 0.007 1 572 125 105 ALA N N 129.247 0.010 1 stop_ save_