data_15555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of human Serine protease inhibitor Kazal type II (SPINK2) ; _BMRB_accession_number 15555 _BMRB_flat_file_name bmr15555.str _Entry_type original _Submission_date 2007-11-15 _Accession_date 2007-11-15 _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 Ting Chen . . 2 Tian-Ren Lee . . 3 Ping-Chiang Lyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 315 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-09 update BMRB 'complete entry citation' 2009-05-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Identification of trypsin-inhibitory site and structure determination of human SPINK2 serine proteinase inhibitor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19422058 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Ting . . 2 Lee Tian-Ren . . 3 Liang Wei-Guang . . 4 Chang 'Wun-Shaing Wayne' . . 5 Lyu Ping-Chiang . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 77 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 209 _Page_last 219 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SPINK2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SPINK2 $SPINK2 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_SPINK2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SPINK2 _Molecular_mass 7025.208 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; PQFGLFSKYRTPNCSQYRLP GCPRHFNPVCGSDMSTYANE CTLCMKIREGGHNIKIIRNG PC ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 GLN 3 PHE 4 GLY 5 LEU 6 PHE 7 SER 8 LYS 9 TYR 10 ARG 11 THR 12 PRO 13 ASN 14 CYS 15 SER 16 GLN 17 TYR 18 ARG 19 LEU 20 PRO 21 GLY 22 CYS 23 PRO 24 ARG 25 HIS 26 PHE 27 ASN 28 PRO 29 VAL 30 CYS 31 GLY 32 SER 33 ASP 34 MET 35 SER 36 THR 37 TYR 38 ALA 39 ASN 40 GLU 41 CYS 42 THR 43 LEU 44 CYS 45 MET 46 LYS 47 ILE 48 ARG 49 GLU 50 GLY 51 GLY 52 HIS 53 ASN 54 ILE 55 LYS 56 ILE 57 ILE 58 ARG 59 ASN 60 GLY 61 PRO 62 CYS 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 2JXD "Nmr Structure Of Human Serine Protease Inhibitor Kazal Type Ii (Spink2)" 100.00 62 100.00 100.00 1.08e-37 DBJ BAG35155 "unnamed protein product [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 EMBL CAB37834 "acrosin-trypsin inhibitor, HUSI-II [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 EMBL CAG46932 "SPINK2 [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 GB AAB59431 "serine proteinase inhibitor [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 GB AAH22514 "Serine peptidase inhibitor, Kazal type 2 (acrosin-trypsin inhibitor) [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 GB ABM86459 "serine peptidase inhibitor, Kazal type 2 (acrosin-trypsin inhibitor) [synthetic construct]" 100.00 84 100.00 100.00 4.80e-39 GB ABW03650 "serine peptidase inhibitor, Kazal type 2 (acrosin-trypsin inhibitor) [synthetic construct]" 100.00 84 100.00 100.00 4.80e-39 GB ADU87624 "epididymis tissue protein Li 172 [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 PRF 1616228A "acrosin trypsin inhibitor HUSI-II" 98.39 61 100.00 100.00 6.85e-37 REF NP_001258647 "serine protease inhibitor Kazal-type 2 isoform 1 precursor [Homo sapiens]" 100.00 134 100.00 100.00 3.04e-38 REF NP_001258649 "serine protease inhibitor Kazal-type 2 isoform 4 precursor [Homo sapiens]" 100.00 119 100.00 100.00 3.34e-38 REF NP_066937 "serine protease inhibitor Kazal-type 2 isoform 2 precursor [Homo sapiens]" 100.00 84 100.00 100.00 4.80e-39 REF XP_001136807 "PREDICTED: serine protease inhibitor Kazal-type 2 isoform X1 [Pan troglodytes]" 100.00 119 98.39 98.39 1.63e-37 REF XP_001136960 "PREDICTED: serine protease inhibitor Kazal-type 2 isoform X2 [Pan troglodytes]" 100.00 84 98.39 98.39 3.25e-38 SP P20155 "RecName: Full=Serine protease inhibitor Kazal-type 2; AltName: Full=Acrosin-trypsin inhibitor; AltName: Full=Epididymis tissue " 100.00 84 100.00 100.00 4.80e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SPINK2 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 $SPINK2 'recombinant technology' . Escherichia coli BL21(DE3) pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details 'in aqueous solution (100% H2O)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SPINK2 1.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 . 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 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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 $CNS stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SPINK2 _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 GLN H H 7.383 0.004 1 2 2 2 GLN HA H 4.528 0.003 1 3 2 2 GLN HB2 H 3.077 0.004 1 4 2 2 GLN HB3 H 3.077 0.004 1 5 3 3 PHE H H 8.341 0.006 1 6 3 3 PHE HA H 4.579 0.002 1 7 3 3 PHE HB2 H 3.008 0.08 2 8 3 3 PHE HB3 H 3.008 0.08 2 9 3 3 PHE HD1 H 7.178 0.003 1 10 3 3 PHE HD2 H 7.178 0.003 1 11 4 4 GLY H H 8.274 0.005 1 12 4 4 GLY HA2 H 3.782 0.005 1 13 4 4 GLY HA3 H 3.782 0.005 1 14 5 5 LEU H H 7.937 0.001 1 15 5 5 LEU HA H 4.123 0.001 1 16 5 5 LEU HB2 H 1.378 0.006 1 17 5 5 LEU HB3 H 1.378 0.006 1 18 5 5 LEU HG H 1.295 0.007 1 19 6 6 PHE H H 8.101 0.003 1 20 6 6 PHE HA H 4.394 0.001 1 21 6 6 PHE HB2 H 3.005 0.092 2 22 6 6 PHE HB3 H 3.005 0.092 2 23 6 6 PHE HD1 H 7.128 0.001 3 24 6 6 PHE HD2 H 7.128 0.001 3 25 7 7 SER H H 8 0.001 1 26 7 7 SER HA H 4.224 0.002 1 27 7 7 SER HB2 H 3.729 0.004 1 28 7 7 SER HB3 H 3.723 0.021 2 29 8 8 LYS H H 7.915 0.002 1 30 8 8 LYS HA H 4.2 0.006 1 31 8 8 LYS HB2 H 1.676 0.003 1 32 8 8 LYS HB3 H 1.676 0.003 1 33 8 8 LYS HG2 H 1.501 0.144 2 34 8 8 LYS HG3 H 1.501 0.144 2 35 9 9 TYR H H 7.768 0.002 1 36 9 9 TYR HA H 4.821 0.001 1 37 9 9 TYR HB2 H 2.834 0.066 2 38 9 9 TYR HB3 H 2.834 0.066 2 39 9 9 TYR HD1 H 6.94 0.004 3 40 9 9 TYR HD2 H 6.94 0.004 3 41 9 9 TYR HE1 H 6.752 0.003 3 42 9 9 TYR HE2 H 6.752 0.003 3 43 10 10 ARG H H 8.602 0.004 1 44 10 10 ARG HA H 4.584 0.003 1 45 10 10 ARG HB2 H 1.698 0.007 1 46 10 10 ARG HB3 H 1.698 0.007 1 47 10 10 ARG HD2 H 3.077 0.003 2 48 10 10 ARG HD3 H 3.077 0.003 2 49 10 10 ARG HG2 H 1.472 0.004 1 50 10 10 ARG HG3 H 1.472 0.004 1 51 10 10 ARG HH11 H 7.007 0.004 1 52 11 11 THR H H 8.902 0.003 1 53 11 11 THR HA H 4.494 0.003 1 54 11 11 THR HB H 4.033 0.011 1 55 11 11 THR HG2 H 1.27 0.005 1 56 12 12 PRO HA H 4.21 0.006 1 57 12 12 PRO HB2 H 1.886 0.002 1 58 12 12 PRO HB3 H 1.886 0.002 1 59 13 13 ASN H H 8.202 0.004 1 60 13 13 ASN HA H 4.858 0.004 1 61 13 13 ASN HB2 H 2.811 0.109 2 62 13 13 ASN HB3 H 2.811 0.109 2 63 13 13 ASN HD21 H 7.142 0.384 2 64 13 13 ASN HD22 H 7.142 0.384 2 65 14 14 CYS H H 8.282 0.002 1 66 14 14 CYS HA H 5.035 0.002 1 67 14 14 CYS HB2 H 3.157 0.315 2 68 14 14 CYS HB3 H 3.157 0.315 2 69 15 15 SER H H 8.318 0.001 1 70 15 15 SER HA H 4.066 0.003 1 71 15 15 SER HB2 H 3.856 0.002 1 72 15 15 SER HB3 H 3.856 0.002 1 73 16 16 GLN H H 7.327 0.001 1 74 16 16 GLN HA H 4.031 0.003 1 75 16 16 GLN HB2 H 1.359 0.206 2 76 16 16 GLN HB3 H 1.359 0.206 2 77 16 16 GLN HE21 H 7.038 0.221 2 78 16 16 GLN HE22 H 7.038 0.221 2 79 16 16 GLN HG2 H 1.6 0.096 2 80 16 16 GLN HG3 H 1.6 0.096 2 81 17 17 TYR H H 7.125 0.005 1 82 17 17 TYR HA H 4.771 0.004 1 83 17 17 TYR HB2 H 3.122 0.333 2 84 17 17 TYR HB3 H 3.122 0.333 2 85 17 17 TYR HD1 H 7.159 0.002 3 86 17 17 TYR HD2 H 7.159 0.002 3 87 17 17 TYR HE1 H 6.707 0.002 3 88 17 17 TYR HE2 H 6.707 0.002 3 89 18 18 ARG H H 8.137 0.002 1 90 18 18 ARG HA H 4.298 0.003 1 91 18 18 ARG HB2 H 1.643 0.001 1 92 18 18 ARG HB3 H 1.519 0.002 1 93 18 18 ARG HD2 H 3.118 0.004 2 94 18 18 ARG HD3 H 3.118 0.004 2 95 18 18 ARG HG2 H 1.319 0.001 2 96 18 18 ARG HG3 H 1.319 0.001 2 97 19 19 LEU H H 8 0.001 1 98 19 19 LEU HA H 4.628 0.003 1 99 19 19 LEU HB2 H 1.75 0.002 1 100 19 19 LEU HB3 H 1.75 0.002 1 101 19 19 LEU HD1 H 0.905 0.006 2 102 19 19 LEU HD2 H 0.905 0.006 2 103 19 19 LEU HG H 1.597 0.029 1 104 20 20 PRO HA H 4.311 0.004 1 105 20 20 PRO HB2 H 2.189 0.011 1 106 20 20 PRO HB3 H 2.189 0.011 1 107 20 20 PRO HD2 H 3.658 0.053 2 108 20 20 PRO HD3 H 3.658 0.053 2 109 20 20 PRO HG2 H 1.845 0.005 1 110 20 20 PRO HG3 H 1.845 0.005 1 111 21 21 GLY H H 7.61 0.002 1 112 21 21 GLY HA2 H 3.903 0.067 2 113 21 21 GLY HA3 H 3.903 0.067 2 114 22 22 CYS H H 8.25 0.004 1 115 22 22 CYS HA H 5.245 0.005 1 116 22 22 CYS HB2 H 2.663 0.178 2 117 22 22 CYS HB3 H 2.663 0.178 2 118 23 23 PRO HA H 4.394 0.004 1 119 23 23 PRO HB2 H 1.659 0.006 2 120 23 23 PRO HB3 H 1.659 0.006 2 121 23 23 PRO HD2 H 3.664 0.234 2 122 23 23 PRO HD3 H 3.664 0.234 2 123 23 23 PRO HG2 H 2.169 0.135 2 124 23 23 PRO HG3 H 2.169 0.135 2 125 24 24 ARG H H 8.583 0.002 1 126 24 24 ARG HA H 4.147 0.005 1 127 24 24 ARG HB2 H 1.811 0.007 1 128 24 24 ARG HB3 H 1.811 0.007 1 129 24 24 ARG HG2 H 1.575 0.047 2 130 24 24 ARG HG3 H 1.575 0.047 2 131 25 25 HIS H H 7.302 0.002 1 132 25 25 HIS HA H 4.519 0.004 1 133 25 25 HIS HB2 H 3.08 0.005 1 134 25 25 HIS HB3 H 3.08 0.005 1 135 25 25 HIS HD2 H 7.156 0.004 1 136 26 26 PHE H H 8.873 0.003 1 137 26 26 PHE HA H 4.61 0.002 1 138 26 26 PHE HB2 H 2.986 0.006 1 139 26 26 PHE HB3 H 2.986 0.006 1 140 26 26 PHE HD1 H 7.246 0.004 3 141 26 26 PHE HD2 H 7.246 0.004 3 142 26 26 PHE HE1 H 7.271 0.004 3 143 26 26 PHE HE2 H 7.271 0.004 3 144 27 27 ASN H H 8.579 0.002 1 145 27 27 ASN HA H 4.741 0.002 1 146 27 27 ASN HB2 H 2.567 0.155 2 147 27 27 ASN HB3 H 2.567 0.155 2 148 27 27 ASN HD21 H 7.183 0.323 2 149 27 27 ASN HD22 H 7.183 0.323 2 150 28 28 PRO HA H 4.453 0.001 1 151 28 28 PRO HB2 H 1.565 0.006 1 152 28 28 PRO HB3 H 1.513 0.05 2 153 28 28 PRO HD2 H 3.238 0.002 2 154 28 28 PRO HD3 H 3.238 0.002 2 155 28 28 PRO HG2 H 0.995 0.132 2 156 28 28 PRO HG3 H 0.995 0.132 2 157 29 29 VAL H H 8.082 0.004 1 158 29 29 VAL HA H 4.621 0.001 1 159 29 29 VAL HB H 2.002 0.004 1 160 29 29 VAL HG1 H 0.706 0.135 2 161 29 29 VAL HG2 H 0.706 0.135 2 162 30 30 CYS H H 8.303 0.003 1 163 30 30 CYS HA H 5.212 0.002 1 164 30 30 CYS HB2 H 2.699 0.1 2 165 30 30 CYS HB3 H 2.699 0.1 2 166 31 31 GLY H H 9.261 0.001 1 167 31 31 GLY HA2 H 4.457 0.551 2 168 31 31 GLY HA3 H 4.457 0.551 2 169 32 32 SER H H 8.992 0.001 1 170 32 32 SER HA H 3.885 0.003 1 171 32 32 SER HB2 H 3.613 0.396 2 172 32 32 SER HB3 H 3.613 0.396 2 173 33 33 ASP H H 8.252 0.003 1 174 33 33 ASP HA H 4.455 0.003 1 175 33 33 ASP HB2 H 2.859 0.225 2 176 33 33 ASP HB3 H 2.859 0.225 2 177 34 34 MET H H 8.849 0.002 1 178 34 34 MET HA H 4.249 0.004 1 179 34 34 MET HB2 H 2.229 0.004 2 180 34 34 MET HB3 H 2.229 0.004 2 181 35 35 SER H H 7.388 0.003 1 182 35 35 SER HA H 4.568 0.004 1 183 35 35 SER HB2 H 3.398 0.136 2 184 35 35 SER HB3 H 3.398 0.136 2 185 36 36 THR H H 8.453 0.051 1 186 36 36 THR HA H 4.68 0.004 1 187 36 36 THR HB H 3.886 0.001 1 188 36 36 THR HG2 H 1.05 0.002 1 189 37 37 TYR H H 9.204 0.004 1 190 37 37 TYR HA H 4.368 0.006 1 191 37 37 TYR HB2 H 2.663 0.21 2 192 37 37 TYR HB3 H 2.663 0.21 2 193 37 37 TYR HD1 H 6.854 0.002 3 194 37 37 TYR HD2 H 6.854 0.002 3 195 37 37 TYR HE1 H 6.977 0.001 3 196 37 37 TYR HE2 H 6.977 0.001 3 197 38 38 ALA H H 8.682 0.001 1 198 38 38 ALA HA H 4.6 0.007 1 199 38 38 ALA HB H 2.668 0.148 1 200 39 39 ASN H H 8.654 0.002 1 201 39 39 ASN HA H 4.625 0.004 1 202 39 39 ASN HD21 H 7.163 0.285 2 203 39 39 ASN HD22 H 7.163 0.285 2 204 40 40 GLU H H 8.314 0.004 1 205 40 40 GLU HA H 4.334 0.002 1 206 40 40 GLU HB2 H 2.542 0.004 1 207 40 40 GLU HB3 H 2.542 0.004 1 208 40 40 GLU HG2 H 3.001 0.006 1 209 40 40 GLU HG3 H 3.001 0.006 1 210 41 41 CYS H H 8.213 0.006 1 211 41 41 CYS HA H 3.783 0.008 1 212 41 41 CYS HB2 H 1.335 0.004 1 213 41 41 CYS HB3 H 1.335 0.004 1 214 42 42 THR H H 8.282 0.001 1 215 42 42 THR HA H 4.314 0.003 1 216 42 42 THR HG2 H 1.337 0.003 1 217 43 43 LEU H H 7.235 0.005 1 218 43 43 LEU HA H 3.364 0.002 1 219 43 43 LEU HB2 H 1.439 0.343 2 220 43 43 LEU HB3 H 1.439 0.343 2 221 43 43 LEU HD1 H 0.332 0.161 2 222 43 43 LEU HD2 H 0.332 0.161 2 223 43 43 LEU HG H 0.794 0.005 1 224 44 44 CYS H H 8.325 0.001 1 225 44 44 CYS HA H 4.225 0.005 1 226 44 44 CYS HB2 H 3.038 0.127 2 227 44 44 CYS HB3 H 3.038 0.127 2 228 45 45 MET H H 8.336 0.002 1 229 45 45 MET HA H 4.136 0.005 1 230 45 45 MET HB2 H 2.055 0.022 1 231 45 45 MET HB3 H 2.055 0.022 1 232 45 45 MET HG2 H 2.36 0.143 2 233 45 45 MET HG3 H 2.36 0.143 2 234 46 46 LYS H H 7.558 0.002 1 235 46 46 LYS HA H 4.152 0.005 1 236 46 46 LYS HB2 H 2.103 0.007 1 237 46 46 LYS HB3 H 2.103 0.007 1 238 46 46 LYS HG2 H 1.941 0.007 1 239 46 46 LYS HG3 H 1.941 0.007 1 240 47 47 ILE H H 8.145 0.001 1 241 47 47 ILE HA H 3.697 0.003 1 242 47 47 ILE HB H 2.01 0.004 1 243 47 47 ILE HG12 H 1.07 0.095 2 244 47 47 ILE HG13 H 1.07 0.095 2 245 47 47 ILE HG2 H 0.841 0.006 1 246 48 48 ARG H H 7.898 0.004 1 247 48 48 ARG HA H 3.978 0.003 1 248 48 48 ARG HB2 H 1.713 0.005 1 249 48 48 ARG HB3 H 1.713 0.005 1 250 48 48 ARG HG2 H 0.839 0.005 1 251 48 48 ARG HG3 H 0.839 0.005 1 252 49 49 GLU H H 8.146 0.002 1 253 49 49 GLU HA H 4.144 0.008 1 254 49 49 GLU HB2 H 2.113 0.004 1 255 49 49 GLU HB3 H 2.113 0.004 1 256 49 49 GLU HG2 H 2.563 0.055 2 257 49 49 GLU HG3 H 2.563 0.055 2 258 50 50 GLY H H 8.056 0.001 1 259 50 50 GLY HA2 H 4.052 0.002 1 260 50 50 GLY HA3 H 4.052 0.002 1 261 51 51 GLY H H 7.863 0.005 1 262 51 51 GLY HA2 H 3.816 0.003 1 263 51 51 GLY HA3 H 3.816 0.003 1 264 52 52 HIS H H 7.963 0.005 1 265 52 52 HIS HA H 4.736 0.008 1 266 52 52 HIS HB2 H 3.03 0.064 2 267 52 52 HIS HB3 H 3.03 0.064 2 268 53 53 ASN H H 8.81 0.004 1 269 53 53 ASN HA H 4.436 0.006 1 270 53 53 ASN HB2 H 2.668 0.009 1 271 53 53 ASN HB3 H 2.668 0.009 1 272 53 53 ASN HD21 H 7.142 0.385 2 273 53 53 ASN HD22 H 7.142 0.385 2 274 54 54 ILE H H 6.778 0.003 1 275 54 54 ILE HA H 3.786 0.005 1 276 54 54 ILE HB H 1.348 0.005 1 277 54 54 ILE HG12 H 0.705 0.027 2 278 54 54 ILE HG13 H 0.705 0.027 2 279 54 54 ILE HG2 H 0.923 0.002 1 280 55 55 LYS H H 8.1 0.002 1 281 55 55 LYS HA H 4.592 0.004 1 282 55 55 LYS HB2 H 1.455 0.209 2 283 55 55 LYS HB3 H 1.455 0.209 2 284 55 55 LYS HG2 H 1.33 0.081 2 285 55 55 LYS HG3 H 1.33 0.081 2 286 56 56 ILE H H 8.898 0.003 1 287 56 56 ILE HA H 4.19 0.003 1 288 56 56 ILE HB H 1.539 0.006 1 289 56 56 ILE HG2 H 0.656 0.053 1 290 57 57 ILE H H 8.835 0.003 1 291 57 57 ILE HA H 4.005 0.004 1 292 57 57 ILE HB H 1.465 0.004 1 293 57 57 ILE HD1 H 0.836 0.003 1 294 57 57 ILE HG12 H 0.503 0.117 2 295 57 57 ILE HG13 H 0.503 0.117 2 296 57 57 ILE HG2 H 0.363 0.005 1 297 58 58 ARG H H 7.161 0.002 1 298 58 58 ARG HA H 4.316 0.008 1 299 58 58 ARG HB2 H 1.905 0.006 1 300 58 58 ARG HB3 H 1.678 0.005 1 301 58 58 ARG HG2 H 1.231 0.023 2 302 58 58 ARG HG3 H 1.231 0.023 2 303 59 59 ASN H H 8.669 0.002 1 304 59 59 ASN HA H 4.804 0.001 1 305 59 59 ASN HB2 H 2.699 0.108 2 306 59 59 ASN HB3 H 2.699 0.108 2 307 59 59 ASN HD21 H 7.117 0.372 2 308 59 59 ASN HD22 H 7.117 0.372 2 309 60 60 GLY H H 7.87 0.003 1 310 60 60 GLY HA2 H 3.769 0.277 2 311 60 60 GLY HA3 H 3.769 0.277 2 312 62 62 CYS H H 8.067 0.004 1 313 62 62 CYS HA H 5.163 0.007 1 314 62 62 CYS HB2 H 2.626 0.15 2 315 62 62 CYS HB3 H 2.626 0.15 2 stop_ save_