data_5338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Integrin EGF-like module 3 from the beta-2 subunit ; _BMRB_accession_number 5338 _BMRB_flat_file_name bmr5338.str _Entry_type original _Submission_date 2002-04-03 _Accession_date 2002-04-03 _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 Beglova N. . . 2 Blacklow S. C. . 3 Takagi J. . . 4 Springer T. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 214 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-08 original BMRB . stop_ _Original_release_date 2002-04-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cysteine-rich module structure reveals a fulcrum for integrin rearrangement upon activation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11896403 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Beglova N. . . 2 Blacklow S. C. . 3 Takagi J. . . 4 Springer T. A. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 282 _Page_last 287 _Year 2002 _Details . loop_ _Keyword 'EGF-like module' 'beta-2 subunit' 'cell adhesion' 'cysteine-rich module' integrin stop_ save_ ################################## # Molecular system description # ################################## save_system_IEGF-3 _Saveframe_category molecular_system _Mol_system_name IEGF-3 _Abbreviation_common IEGF-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IEGF-3 $IEGF-3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IEGF-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common integrin _Abbreviation_common integrin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; ECDTINCERYNGQVCGGPGR GLCFCGKCRCHPGFEGSACQ A ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 CYS 3 ASP 4 THR 5 ILE 6 ASN 7 CYS 8 GLU 9 ARG 10 TYR 11 ASN 12 GLY 13 GLN 14 VAL 15 CYS 16 GLY 17 GLY 18 PRO 19 GLY 20 ARG 21 GLY 22 LEU 23 CYS 24 PHE 25 CYS 26 GLY 27 LYS 28 CYS 29 ARG 30 CYS 31 HIS 32 PRO 33 GLY 34 PHE 35 GLU 36 GLY 37 SER 38 ALA 39 CYS 40 GLN 41 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1L3Y 'Integrin Egf-Like Module 3 From The Beta-2 Subunit' 100.00 41 100.00 100.00 5.16e-15 PDB 2P28 'Structure Of The Phe2 And Phe3 Fragments Of The Integrin Beta2 Subunit' 97.56 217 100.00 100.00 2.69e-15 DBJ BAD96225 'integrin beta chain, beta 2 precursor variant [Homo sapiens]' 97.56 769 100.00 100.00 5.16e-16 DBJ BAG53190 'unnamed protein product [Homo sapiens]' 97.56 769 100.00 100.00 5.12e-16 DBJ BAG64523 'unnamed protein product [Homo sapiens]' 97.56 700 100.00 100.00 4.79e-16 EMBL CAA45427 'integrin beta-2 subunit [Homo sapiens]' 97.56 769 100.00 100.00 4.99e-16 EMBL CAA68266 'unnamed protein product [Homo sapiens]' 97.56 761 100.00 100.00 5.20e-16 EMBL CAB90553 'cell surface adhesion glycoprotein (LFA-1/CR3/P150,959 beta subunit precursor) [Homo sapiens]' 97.56 769 100.00 100.00 5.03e-16 GenBank AAA59490 'leukocyte adhesion protein beta-subunit precursor' 97.56 769 100.00 100.00 4.99e-16 GenBank AAH05861 'ITGB2 protein [Homo sapiens]' 97.56 769 100.00 100.00 4.99e-16 GenBank AAH21077 'ITGB2 protein [Homo sapiens]' 97.56 758 100.00 100.00 5.38e-16 GenBank AAP88748 ; integrin, beta 2 (antigen CD18 (p95), lymphocyte function-associated antigen 1; macrophage antigen 1 (mac-1) beta subunit) [synthetic construct] ; 97.56 770 100.00 100.00 4.91e-16 GenBank AAQ14924 'leukocyte-associated molecule-1 beta subunit [Pan troglodytes]' 97.56 769 100.00 100.00 5.12e-16 REF NP_000202 'integrin, beta 2 precursor [Homo sapiens]' 97.56 769 100.00 100.00 5.03e-16 REF NP_001029294 'integrin, beta 2 [Pan troglodytes]' 97.56 769 100.00 100.00 5.12e-16 REF NP_001120963 'integrin, beta 2 precursor [Homo sapiens]' 97.56 769 100.00 100.00 5.03e-16 SWISS-PROT P05107 ; Integrin beta-2 precursor (Cell surface adhesion glycoproteins LFA-1/CR3/p150,95 subunit beta) (Complement receptor C3 subunit beta) (CD18 antigen) ; 97.56 769 100.00 100.00 5.03e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IEGF-3 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 $IEGF-3 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IEGF-3 1 mM [U-15N] NaPO4 5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IEGF-3 1 mM . NaPO4 5 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Saveframe_category software _Name GIFA _Version 4.3 loop_ _Task processing stop_ _Details 'Delsuc, M.A.' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details 'Wuthrich, K.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution' stop_ _Details 'Brunger, A' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_15N-separated_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _Sample_label . save_ save_HMQC-J_3 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-J _Sample_label . save_ save_1H-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label . save_ save_1H-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label . save_ save_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 5 . mM pH 6.2 0.05 n/a pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 15N-separated TOCSY' HMQC-J 1H-NOESY 1H-TOCSY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name IEGF-3 _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 CYS H H 8.646 0.002 1 2 . 2 CYS HA H 4.520 0.000 1 3 . 2 CYS HB2 H 2.996 0.007 1 4 . 2 CYS HB3 H 2.996 0.007 1 5 . 2 CYS N N 119.419 0.041 1 6 . 3 ASP H H 8.386 0.025 1 7 . 3 ASP HA H 4.548 0.000 1 8 . 3 ASP HB2 H 2.645 0.007 1 9 . 3 ASP HB3 H 2.645 0.007 1 10 . 3 ASP N N 122.657 0.035 1 11 . 4 THR H H 8.033 0.014 1 12 . 4 THR HA H 4.295 0.000 1 13 . 4 THR HB H 4.407 0.000 1 14 . 4 THR HG2 H 1.136 0.000 1 15 . 4 THR N N 112.138 0.005 1 16 . 5 ILE H H 7.672 0.034 1 17 . 5 ILE HA H 4.211 0.000 1 18 . 5 ILE HB H 1.757 0.004 1 19 . 5 ILE HG12 H 1.411 0.007 1 20 . 5 ILE HG13 H 1.101 0.007 1 21 . 5 ILE HG2 H 0.876 0.031 1 22 . 5 ILE HD1 H 0.785 0.025 1 23 . 5 ILE N N 120.878 0.035 1 24 . 6 ASN H H 8.530 0.005 1 25 . 6 ASN HA H 4.769 0.004 1 26 . 6 ASN HB2 H 2.689 0.017 1 27 . 6 ASN HB3 H 2.689 0.017 1 28 . 6 ASN HD21 H 7.718 0.004 1 29 . 6 ASN HD22 H 6.877 0.010 1 30 . 6 ASN N N 122.882 0.025 1 31 . 6 ASN ND2 N 114.134 0.015 1 32 . 7 CYS H H 7.782 0.036 1 33 . 7 CYS HA H 4.513 0.007 1 34 . 7 CYS HB2 H 3.537 0.000 1 35 . 7 CYS HB3 H 2.638 0.000 1 36 . 7 CYS N N 117.883 0.017 1 37 . 8 GLU H H 8.310 0.025 1 38 . 8 GLU HA H 3.986 0.000 1 39 . 8 GLU HB2 H 1.922 0.028 1 40 . 8 GLU HB3 H 1.789 0.007 1 41 . 8 GLU HG2 H 2.308 0.007 1 42 . 8 GLU HG3 H 2.308 0.007 1 43 . 8 GLU N N 121.168 0.629 1 44 . 9 ARG H H 8.391 0.004 1 45 . 9 ARG HA H 4.804 0.010 1 46 . 9 ARG HB2 H 1.575 0.013 1 47 . 9 ARG HB3 H 1.575 0.013 1 48 . 9 ARG HG2 H 1.196 0.004 1 49 . 9 ARG HG3 H 1.094 0.000 1 50 . 9 ARG HD2 H 3.033 0.006 1 51 . 9 ARG HD3 H 2.877 0.000 1 52 . 9 ARG N N 119.390 0.001 1 53 . 10 TYR H H 8.564 0.014 1 54 . 10 TYR HA H 4.612 0.005 1 55 . 10 TYR HB2 H 3.052 0.000 1 56 . 10 TYR HB3 H 2.357 0.000 1 57 . 10 TYR HD1 H 6.980 0.005 1 58 . 10 TYR HD2 H 6.980 0.005 1 59 . 10 TYR HE1 H 6.757 0.003 1 60 . 10 TYR HE2 H 6.757 0.003 1 61 . 10 TYR N N 120.391 0.002 1 62 . 11 ASN H H 8.926 0.003 1 63 . 11 ASN HA H 3.980 0.011 1 64 . 11 ASN HB2 H 2.837 0.010 1 65 . 11 ASN HB3 H 1.883 0.006 1 66 . 11 ASN HD21 H 7.169 0.003 1 67 . 11 ASN HD22 H 6.532 0.005 1 68 . 11 ASN N N 128.652 0.024 1 69 . 11 ASN ND2 N 111.135 0.010 1 70 . 12 GLY H H 8.655 0.024 1 71 . 12 GLY HA2 H 4.067 0.009 1 72 . 12 GLY HA3 H 3.543 0.007 1 73 . 12 GLY N N 102.354 0.050 1 74 . 13 GLN H H 7.559 0.016 1 75 . 13 GLN HA H 4.754 0.004 1 76 . 13 GLN HB2 H 1.910 0.004 1 77 . 13 GLN HB3 H 1.510 0.021 1 78 . 13 GLN HG2 H 2.257 0.011 1 79 . 13 GLN HG3 H 2.257 0.011 1 80 . 13 GLN HE21 H 7.454 0.006 1 81 . 13 GLN HE22 H 6.844 0.006 1 82 . 13 GLN N N 118.150 0.029 1 83 . 13 GLN NE2 N 112.150 0.021 1 84 . 14 VAL H H 8.457 2.175 1 85 . 14 VAL HA H 3.588 0.006 1 86 . 14 VAL HB H 1.928 0.000 1 87 . 14 VAL HG1 H 1.056 0.001 2 88 . 14 VAL HG2 H 1.017 0.002 2 89 . 14 VAL N N 127.382 0.013 1 90 . 15 CYS H H 9.834 0.005 1 91 . 15 CYS HA H 3.862 0.013 1 92 . 15 CYS HB2 H 2.884 0.014 1 93 . 15 CYS HB3 H 2.350 0.012 1 94 . 15 CYS N N 125.392 0.007 1 95 . 16 GLY H H 7.541 0.013 1 96 . 16 GLY HA2 H 4.089 0.013 1 97 . 16 GLY HA3 H 3.830 0.010 1 98 . 16 GLY N N 99.215 0.050 1 99 . 17 GLY H H 7.855 0.030 1 100 . 17 GLY HA2 H 4.289 0.000 1 101 . 17 GLY HA3 H 3.757 0.000 1 102 . 17 GLY N N 109.812 0.050 1 103 . 18 PRO HA H 4.503 0.011 1 104 . 18 PRO HB2 H 2.306 0.000 1 105 . 18 PRO HB3 H 2.306 0.000 1 106 . 18 PRO HG2 H 2.112 0.055 1 107 . 18 PRO HG3 H 2.112 0.055 1 108 . 18 PRO HD2 H 3.784 0.040 1 109 . 18 PRO HD3 H 3.668 0.003 1 110 . 19 GLY H H 8.611 0.003 1 111 . 19 GLY HA2 H 4.105 0.000 1 112 . 19 GLY HA3 H 3.619 0.000 1 113 . 19 GLY N N 108.379 0.026 1 114 . 20 ARG H H 8.127 0.006 1 115 . 20 ARG HA H 4.069 0.008 1 116 . 20 ARG HB2 H 1.574 0.011 1 117 . 20 ARG HB3 H 1.406 0.009 1 118 . 20 ARG HG2 H 1.026 0.013 1 119 . 20 ARG HG3 H 0.247 0.014 1 120 . 20 ARG HD2 H 3.004 0.092 1 121 . 20 ARG HD3 H 2.934 0.094 1 122 . 20 ARG N N 120.882 0.024 1 123 . 21 GLY H H 8.050 0.002 1 124 . 21 GLY HA2 H 4.240 0.010 1 125 . 21 GLY HA3 H 3.567 0.003 1 126 . 21 GLY N N 106.644 0.013 1 127 . 22 LEU H H 7.802 0.011 1 128 . 22 LEU HA H 4.468 0.007 1 129 . 22 LEU HB2 H 1.588 0.000 1 130 . 22 LEU HB3 H 1.588 0.000 1 131 . 22 LEU HG H 1.388 0.007 1 132 . 22 LEU HD1 H 1.028 0.007 2 133 . 22 LEU HD2 H 0.891 0.007 2 134 . 22 LEU N N 116.642 0.006 1 135 . 23 CYS H H 8.963 0.003 1 136 . 23 CYS HA H 4.730 0.000 1 137 . 23 CYS HB2 H 2.910 0.000 1 138 . 23 CYS HB3 H 2.682 0.000 1 139 . 23 CYS N N 122.390 0.001 1 140 . 24 PHE H H 9.090 0.008 1 141 . 24 PHE HA H 4.759 0.000 1 142 . 24 PHE HB2 H 2.992 0.008 1 143 . 24 PHE HB3 H 2.665 0.013 1 144 . 24 PHE HD1 H 7.210 0.004 1 145 . 24 PHE HD2 H 7.210 0.004 1 146 . 24 PHE HE1 H 7.331 0.004 1 147 . 24 PHE HE2 H 7.331 0.004 1 148 . 24 PHE HZ H 7.302 0.001 1 149 . 24 PHE N N 131.127 0.031 1 150 . 25 CYS H H 9.118 0.010 1 151 . 25 CYS HA H 4.215 0.011 1 152 . 25 CYS HB2 H 3.521 0.000 1 153 . 25 CYS HB3 H 2.582 0.014 1 154 . 25 CYS N N 126.410 0.044 1 155 . 26 GLY H H 7.732 0.009 1 156 . 26 GLY HA2 H 4.033 0.000 1 157 . 26 GLY HA3 H 3.424 0.012 1 158 . 26 GLY N N 103.985 0.050 1 159 . 27 LYS H H 7.672 0.026 1 160 . 27 LYS HA H 4.615 0.002 1 161 . 27 LYS HB2 H 1.798 0.012 1 162 . 27 LYS HB3 H 1.798 0.012 1 163 . 27 LYS HG2 H 1.391 0.003 1 164 . 27 LYS HG3 H 1.391 0.003 1 165 . 27 LYS HD2 H 1.700 0.012 1 166 . 27 LYS HD3 H 1.700 0.012 1 167 . 27 LYS HE2 H 3.043 0.003 1 168 . 27 LYS HE3 H 3.043 0.003 1 169 . 27 LYS N N 122.130 0.029 1 170 . 28 CYS H H 9.175 0.001 1 171 . 28 CYS HA H 4.974 0.015 1 172 . 28 CYS HB2 H 2.730 0.005 1 173 . 28 CYS HB3 H 2.730 0.005 1 174 . 28 CYS N N 123.131 0.021 1 175 . 29 ARG H H 9.649 0.008 1 176 . 29 ARG HA H 4.629 0.012 1 177 . 29 ARG HB2 H 1.862 0.012 1 178 . 29 ARG HB3 H 1.862 0.012 1 179 . 29 ARG HG2 H 1.581 0.008 1 180 . 29 ARG HG3 H 1.581 0.008 1 181 . 29 ARG HD2 H 2.924 0.000 1 182 . 29 ARG HD3 H 2.924 0.000 1 183 . 29 ARG N N 128.141 0.003 1 184 . 30 CYS H H 9.108 0.002 1 185 . 30 CYS HA H 5.107 0.012 1 186 . 30 CYS HB2 H 3.272 0.007 1 187 . 30 CYS HB3 H 2.565 0.007 1 188 . 30 CYS N N 127.377 0.032 1 189 . 31 HIS H H 8.972 0.020 1 190 . 31 HIS HA H 5.001 0.000 1 191 . 31 HIS HB2 H 3.294 0.000 1 192 . 31 HIS HB3 H 2.881 0.000 1 193 . 31 HIS HD2 H 6.636 0.006 1 194 . 31 HIS HE1 H 7.758 0.007 1 195 . 31 HIS N N 125.399 0.025 1 196 . 32 PRO HA H 4.275 0.007 1 197 . 32 PRO HB2 H 2.253 0.000 1 198 . 32 PRO HB3 H 1.803 0.000 1 199 . 32 PRO HG2 H 2.137 0.000 1 200 . 32 PRO HG3 H 2.013 0.000 1 201 . 32 PRO HD2 H 4.034 0.006 1 202 . 32 PRO HD3 H 3.662 0.003 1 203 . 33 GLY H H 8.579 0.009 1 204 . 33 GLY HA2 H 3.900 0.009 1 205 . 33 GLY HA3 H 3.326 0.003 1 206 . 33 GLY N N 112.644 0.011 1 207 . 34 PHE H H 8.008 0.016 1 208 . 34 PHE HA H 5.253 0.004 1 209 . 34 PHE HB2 H 3.176 0.007 1 210 . 34 PHE HB3 H 3.012 0.004 1 211 . 34 PHE HD1 H 7.355 0.005 1 212 . 34 PHE HD2 H 7.355 0.005 1 213 . 34 PHE HE1 H 7.355 0.005 1 214 . 34 PHE HE2 H 7.355 0.005 1 215 . 34 PHE HZ H 7.249 0.003 1 216 . 34 PHE N N 120.882 0.025 1 217 . 35 GLU H H 8.804 0.003 1 218 . 35 GLU HA H 4.645 0.000 1 219 . 35 GLU HB2 H 1.734 0.006 1 220 . 35 GLU HB3 H 1.734 0.006 1 221 . 35 GLU HG2 H 2.008 0.006 1 222 . 35 GLU HG3 H 2.008 0.006 1 223 . 35 GLU N N 119.888 0.008 1 224 . 36 GLY H H 8.091 0.004 1 225 . 36 GLY HA2 H 4.691 0.005 1 226 . 36 GLY HA3 H 3.727 0.009 1 227 . 36 GLY N N 107.117 0.046 1 228 . 37 SER H H 9.015 0.007 1 229 . 37 SER HA H 4.057 0.005 1 230 . 37 SER HB2 H 3.938 0.004 1 231 . 37 SER HB3 H 3.938 0.004 1 232 . 37 SER HG H 8.859 0.007 1 233 . 37 SER N N 119.621 0.043 1 234 . 38 ALA H H 8.859 0.007 1 235 . 38 ALA HA H 4.737 0.000 1 236 . 38 ALA HB H 0.926 0.013 1 237 . 38 ALA N N 125.142 0.004 1 238 . 39 CYS H H 7.118 0.012 1 239 . 39 CYS HA H 3.874 0.003 1 240 . 39 CYS HB2 H 3.042 0.004 1 241 . 39 CYS HB3 H 2.768 0.000 1 242 . 39 CYS N N 108.645 0.013 1 243 . 40 GLN H H 9.401 0.004 1 244 . 40 GLN HA H 3.135 0.002 1 245 . 40 GLN HB2 H 1.197 0.018 1 246 . 40 GLN HB3 H 1.006 0.009 1 247 . 40 GLN HG2 H 2.248 0.009 1 248 . 40 GLN HG3 H 1.958 0.007 1 249 . 40 GLN HE21 H 7.545 0.004 1 250 . 40 GLN HE22 H 6.664 0.012 1 251 . 40 GLN N N 118.890 0.001 1 252 . 40 GLN NE2 N 111.653 0.034 1 253 . 41 ALA H H 8.679 0.004 1 254 . 41 ALA HA H 4.346 0.000 1 255 . 41 ALA HB H 1.141 0.012 1 256 . 41 ALA N N 135.393 0.008 1 stop_ save_