data_11150 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Somatomedin B domain of human Ectonucleotide pyrophosphatase/phosphodiesterase family member ; _BMRB_accession_number 11150 _BMRB_flat_file_name bmr11150.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Abe H. . . 2 Sasagawa A. . . 3 Tochio N. . . 4 Tomizawa T. . . 5 Koshiba S. . . 6 Inoue M. . . 7 Kigawa T. . . 8 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 241 "13C chemical shifts" 172 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-05 original author . stop_ _Original_release_date 2011-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Somatomedin B domain of human Ectonucleotide pyrophosphatase/phosphodiesterase family member ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abe H. . . 2 Sasagawa A. . . 3 Tochio N. . . 4 Tomizawa T. . . 5 Koshiba S. . . 6 Inoue M. . . 7 Kigawa T. . . 8 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ectonucleotide pyrophosphatase/phosphodiesterase family member 1' _Enzyme_commission_number 'E.C.3.1.4.1, 3.6.1.9' loop_ _Mol_system_component_name _Mol_label 'somatomedin B' $entity_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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'somatomedin B' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSSGSSGWTCNKFRCGEKRL TRSLCACSDDCKDQGDCCIN YSSVCQGEKSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 TRP 9 THR 10 CYS 11 ASN 12 LYS 13 PHE 14 ARG 15 CYS 16 GLY 17 GLU 18 LYS 19 ARG 20 LEU 21 THR 22 ARG 23 SER 24 LEU 25 CYS 26 ALA 27 CYS 28 SER 29 ASP 30 ASP 31 CYS 32 LYS 33 ASP 34 GLN 35 GLY 36 ASP 37 CYS 38 CYS 39 ILE 40 ASN 41 TYR 42 SER 43 SER 44 VAL 45 CYS 46 GLN 47 GLY 48 GLU 49 LYS 50 SER 51 SER 52 GLY 53 PRO 54 SER 55 SER 56 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-06 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 2YS0 "Solution Structure Of The Somatomedin B Domain Of Human Ectonucleotide PyrophosphatasePHOSPHODIESTERASE FAMILY Member" 100.00 56 100.00 100.00 1.53e-29 DBJ BAA02054 "nucleotide pyrophosphatase [Homo sapiens]" 76.79 873 97.67 100.00 2.68e-20 DBJ BAG37385 "unnamed protein product [Homo sapiens]" 76.79 873 97.67 100.00 2.65e-20 EMBL CAC39442 "plasma cell membrane glycoprotein [Homo sapiens]" 76.79 925 97.67 100.00 2.58e-20 GB AAA63237 "plasma cell membrane glycoprotein PC-1 [Homo sapiens]" 76.79 873 97.67 100.00 2.68e-20 GB AAD38420 "plasma cell membrane glycoprotein PC-1 [Homo sapiens]" 69.64 41 100.00 100.00 5.83e-19 GB AAD38421 "plasma cell membrane glycoprotein PC-1 [Homo sapiens]" 69.64 41 97.44 100.00 2.47e-18 GB AAF36094 "PDNP1 [Homo sapiens]" 76.79 925 97.67 100.00 2.58e-20 GB AAH59375 "Ectonucleotide pyrophosphatase/phosphodiesterase 1 [Homo sapiens]" 76.79 873 97.67 100.00 2.68e-20 REF NP_001162404 "ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Papio anubis]" 76.79 925 100.00 100.00 5.51e-21 REF NP_006199 "ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Homo sapiens]" 76.79 925 97.67 100.00 2.58e-20 REF XP_001103359 "PREDICTED: ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Macaca mulatta]" 76.79 925 100.00 100.00 5.84e-21 REF XP_002747012 "PREDICTED: ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Callithrix jacchus]" 76.79 873 97.67 100.00 1.68e-20 REF XP_002817408 "PREDICTED: ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Pongo abelii]" 76.79 925 100.00 100.00 6.13e-21 SP P22413 "RecName: Full=Ectonucleotide pyrophosphatase/phosphodiesterase family member 1; Short=E-NPP 1; AltName: Full=Membrane component" 76.79 925 97.67 100.00 2.58e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_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 $entity_1 'cell free synthesis' . Escherichia coli . P050118-03 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.80mM sample {U-15N,13C;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.80 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . 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 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'somatomedin B' _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 7 7 GLY HA2 H 3.970 0.030 1 2 7 7 GLY HA3 H 3.970 0.030 1 3 7 7 GLY C C 174.208 0.300 1 4 7 7 GLY CA C 45.642 0.300 1 5 8 8 TRP H H 8.077 0.030 1 6 8 8 TRP HA H 4.995 0.030 1 7 8 8 TRP HB2 H 3.143 0.030 2 8 8 8 TRP HB3 H 3.581 0.030 2 9 8 8 TRP HD1 H 7.235 0.030 1 10 8 8 TRP HE1 H 10.175 0.030 1 11 8 8 TRP HE3 H 7.650 0.030 1 12 8 8 TRP HH2 H 7.254 0.030 1 13 8 8 TRP HZ2 H 7.526 0.030 1 14 8 8 TRP HZ3 H 7.115 0.030 1 15 8 8 TRP C C 175.052 0.300 1 16 8 8 TRP CA C 57.629 0.300 1 17 8 8 TRP CB C 30.106 0.300 1 18 8 8 TRP CD1 C 127.113 0.300 1 19 8 8 TRP CE3 C 120.554 0.300 1 20 8 8 TRP CH2 C 124.705 0.300 1 21 8 8 TRP CZ2 C 115.157 0.300 1 22 8 8 TRP CZ3 C 122.378 0.300 1 23 8 8 TRP N N 118.332 0.300 1 24 8 8 TRP NE1 N 129.243 0.300 1 25 9 9 THR H H 7.495 0.030 1 26 9 9 THR HA H 4.650 0.030 1 27 9 9 THR HB H 4.146 0.030 1 28 9 9 THR HG2 H 1.059 0.030 1 29 9 9 THR C C 174.574 0.300 1 30 9 9 THR CA C 59.458 0.300 1 31 9 9 THR CB C 71.298 0.300 1 32 9 9 THR CG2 C 21.685 0.300 1 33 9 9 THR N N 108.301 0.300 1 34 10 10 CYS H H 9.791 0.030 1 35 10 10 CYS HA H 4.760 0.030 1 36 10 10 CYS HB2 H 2.391 0.030 2 37 10 10 CYS HB3 H 2.954 0.030 2 38 10 10 CYS C C 173.774 0.300 1 39 10 10 CYS CA C 54.411 0.300 1 40 10 10 CYS CB C 40.647 0.300 1 41 10 10 CYS N N 118.419 0.300 1 42 11 11 ASN H H 6.916 0.030 1 43 11 11 ASN HA H 4.620 0.030 1 44 11 11 ASN HB2 H 3.045 0.030 1 45 11 11 ASN HB3 H 3.045 0.030 1 46 11 11 ASN HD21 H 7.710 0.030 2 47 11 11 ASN HD22 H 7.125 0.030 2 48 11 11 ASN C C 174.679 0.300 1 49 11 11 ASN CA C 51.760 0.300 1 50 11 11 ASN CB C 40.367 0.300 1 51 11 11 ASN N N 115.171 0.300 1 52 11 11 ASN ND2 N 113.689 0.300 1 53 12 12 LYS HA H 3.988 0.030 1 54 12 12 LYS HB2 H 1.703 0.030 2 55 12 12 LYS HB3 H 1.600 0.030 2 56 12 12 LYS HD2 H 1.546 0.030 1 57 12 12 LYS HD3 H 1.546 0.030 1 58 12 12 LYS HE2 H 2.867 0.030 1 59 12 12 LYS HE3 H 2.867 0.030 1 60 12 12 LYS HG2 H 1.195 0.030 2 61 12 12 LYS HG3 H 1.058 0.030 2 62 12 12 LYS C C 177.597 0.300 1 63 12 12 LYS CA C 59.582 0.300 1 64 12 12 LYS CB C 31.909 0.300 1 65 12 12 LYS CD C 28.993 0.300 1 66 12 12 LYS CE C 42.118 0.300 1 67 12 12 LYS CG C 24.125 0.300 1 68 13 13 PHE H H 7.901 0.030 1 69 13 13 PHE HA H 4.420 0.030 1 70 13 13 PHE HB2 H 3.264 0.030 2 71 13 13 PHE HB3 H 3.147 0.030 2 72 13 13 PHE HD1 H 7.268 0.030 1 73 13 13 PHE HD2 H 7.268 0.030 1 74 13 13 PHE HE1 H 7.390 0.030 1 75 13 13 PHE HE2 H 7.390 0.030 1 76 13 13 PHE HZ H 7.325 0.030 1 77 13 13 PHE C C 177.225 0.300 1 78 13 13 PHE CA C 59.646 0.300 1 79 13 13 PHE CB C 38.401 0.300 1 80 13 13 PHE CD1 C 131.695 0.300 1 81 13 13 PHE CD2 C 131.695 0.300 1 82 13 13 PHE CE1 C 131.607 0.300 1 83 13 13 PHE CE2 C 131.607 0.300 1 84 13 13 PHE CZ C 130.098 0.300 1 85 13 13 PHE N N 117.375 0.300 1 86 14 14 ARG H H 7.843 0.030 1 87 14 14 ARG HA H 4.264 0.030 1 88 14 14 ARG HB2 H 1.576 0.030 2 89 14 14 ARG HB3 H 2.226 0.030 2 90 14 14 ARG HD2 H 3.515 0.030 2 91 14 14 ARG HD3 H 3.177 0.030 2 92 14 14 ARG HE H 8.603 0.030 1 93 14 14 ARG HG2 H 1.753 0.030 2 94 14 14 ARG HG3 H 2.244 0.030 2 95 14 14 ARG C C 176.660 0.300 1 96 14 14 ARG CA C 57.771 0.300 1 97 14 14 ARG CB C 33.888 0.300 1 98 14 14 ARG CD C 43.833 0.300 1 99 14 14 ARG CG C 27.198 0.300 1 100 14 14 ARG N N 116.277 0.300 1 101 14 14 ARG NE N 85.045 0.300 1 102 15 15 CYS H H 7.473 0.030 1 103 15 15 CYS HA H 4.739 0.030 1 104 15 15 CYS HB2 H 2.790 0.030 2 105 15 15 CYS HB3 H 3.331 0.030 2 106 15 15 CYS C C 176.639 0.300 1 107 15 15 CYS CA C 56.391 0.300 1 108 15 15 CYS CB C 36.172 0.300 1 109 15 15 CYS N N 117.190 0.300 1 110 16 16 GLY H H 8.874 0.030 1 111 16 16 GLY HA2 H 3.941 0.030 2 112 16 16 GLY HA3 H 4.163 0.030 2 113 16 16 GLY C C 174.679 0.300 1 114 16 16 GLY CA C 46.055 0.300 1 115 16 16 GLY N N 112.960 0.300 1 116 17 17 GLU H H 7.886 0.030 1 117 17 17 GLU HA H 4.199 0.030 1 118 17 17 GLU HB2 H 2.033 0.030 2 119 17 17 GLU HB3 H 2.432 0.030 2 120 17 17 GLU HG2 H 2.141 0.030 2 121 17 17 GLU HG3 H 1.982 0.030 2 122 17 17 GLU C C 176.086 0.300 1 123 17 17 GLU CA C 55.259 0.300 1 124 17 17 GLU CB C 28.867 0.300 1 125 17 17 GLU CG C 34.465 0.300 1 126 17 17 GLU N N 118.746 0.300 1 127 18 18 LYS H H 8.333 0.030 1 128 18 18 LYS HA H 4.319 0.030 1 129 18 18 LYS HB2 H 1.736 0.030 1 130 18 18 LYS HB3 H 1.736 0.030 1 131 18 18 LYS HD2 H 1.690 0.030 1 132 18 18 LYS HD3 H 1.690 0.030 1 133 18 18 LYS HE2 H 2.987 0.030 1 134 18 18 LYS HE3 H 2.987 0.030 1 135 18 18 LYS HG2 H 1.530 0.030 2 136 18 18 LYS HG3 H 1.457 0.030 2 137 18 18 LYS C C 176.787 0.300 1 138 18 18 LYS CA C 55.613 0.300 1 139 18 18 LYS CB C 32.580 0.300 1 140 18 18 LYS CD C 29.040 0.300 1 141 18 18 LYS CE C 42.213 0.300 1 142 18 18 LYS CG C 25.020 0.300 1 143 18 18 LYS N N 122.140 0.300 1 144 19 19 ARG H H 8.546 0.030 1 145 19 19 ARG HA H 4.200 0.030 1 146 19 19 ARG HB2 H 1.779 0.030 2 147 19 19 ARG HB3 H 1.683 0.030 2 148 19 19 ARG HD2 H 3.183 0.030 2 149 19 19 ARG HD3 H 2.952 0.030 2 150 19 19 ARG HE H 8.457 0.030 1 151 19 19 ARG HG2 H 1.522 0.030 2 152 19 19 ARG HG3 H 1.408 0.030 2 153 19 19 ARG C C 176.416 0.300 1 154 19 19 ARG CA C 56.887 0.300 1 155 19 19 ARG CB C 30.157 0.300 1 156 19 19 ARG CD C 42.540 0.300 1 157 19 19 ARG CG C 27.990 0.300 1 158 19 19 ARG N N 124.385 0.300 1 159 19 19 ARG NE N 84.269 0.300 1 160 20 20 LEU H H 8.415 0.030 1 161 20 20 LEU HA H 4.496 0.030 1 162 20 20 LEU HB2 H 1.659 0.030 2 163 20 20 LEU HB3 H 1.590 0.030 2 164 20 20 LEU HD1 H 0.950 0.030 1 165 20 20 LEU HD2 H 0.891 0.030 1 166 20 20 LEU HG H 1.658 0.030 1 167 20 20 LEU C C 174.436 0.300 1 168 20 20 LEU CA C 54.552 0.300 1 169 20 20 LEU CB C 43.495 0.300 1 170 20 20 LEU CD1 C 25.330 0.300 2 171 20 20 LEU CD2 C 23.233 0.300 2 172 20 20 LEU CG C 26.916 0.300 1 173 20 20 LEU N N 127.169 0.300 1 174 21 21 THR H H 8.155 0.030 1 175 21 21 THR HA H 4.178 0.030 1 176 21 21 THR HB H 4.142 0.030 1 177 21 21 THR HG2 H 1.204 0.030 1 178 21 21 THR CA C 62.877 0.300 1 179 21 21 THR CB C 69.565 0.300 1 180 21 21 THR CG2 C 21.722 0.300 1 181 21 21 THR N N 120.568 0.300 1 182 22 22 ARG HA H 4.350 0.030 1 183 22 22 ARG HB2 H 1.853 0.030 2 184 22 22 ARG HB3 H 1.734 0.030 2 185 22 22 ARG HD2 H 3.165 0.030 1 186 22 22 ARG HD3 H 3.165 0.030 1 187 22 22 ARG HG2 H 1.596 0.030 2 188 22 22 ARG HG3 H 1.549 0.030 2 189 22 22 ARG C C 175.505 0.300 1 190 22 22 ARG CA C 56.135 0.300 1 191 22 22 ARG CB C 30.096 0.300 1 192 22 22 ARG CD C 43.318 0.300 1 193 22 22 ARG CG C 27.214 0.300 1 194 23 23 SER H H 8.025 0.030 1 195 23 23 SER HA H 4.422 0.030 1 196 23 23 SER HB2 H 3.878 0.030 1 197 23 23 SER HB3 H 3.878 0.030 1 198 23 23 SER C C 174.073 0.300 1 199 23 23 SER CA C 57.792 0.300 1 200 23 23 SER CB C 64.392 0.300 1 201 23 23 SER N N 117.226 0.300 1 202 24 24 LEU H H 8.357 0.030 1 203 24 24 LEU HA H 3.911 0.030 1 204 24 24 LEU HB2 H 0.397 0.030 2 205 24 24 LEU HB3 H 1.058 0.030 2 206 24 24 LEU HD1 H 0.324 0.030 1 207 24 24 LEU HD2 H 0.611 0.030 1 208 24 24 LEU HG H 1.363 0.030 1 209 24 24 LEU C C 176.913 0.300 1 210 24 24 LEU CA C 56.786 0.300 1 211 24 24 LEU CB C 40.785 0.300 1 212 24 24 LEU CD1 C 24.247 0.300 2 213 24 24 LEU CD2 C 22.348 0.300 2 214 24 24 LEU CG C 26.580 0.300 1 215 24 24 LEU N N 123.169 0.300 1 216 25 25 CYS H H 7.603 0.030 1 217 25 25 CYS HA H 4.727 0.030 1 218 25 25 CYS HB2 H 3.226 0.030 2 219 25 25 CYS HB3 H 3.434 0.030 2 220 25 25 CYS C C 171.317 0.300 1 221 25 25 CYS CA C 54.764 0.300 1 222 25 25 CYS CB C 42.622 0.300 1 223 25 25 CYS N N 110.770 0.300 1 224 26 26 ALA H H 8.994 0.030 1 225 26 26 ALA HA H 4.630 0.030 1 226 26 26 ALA HB H 1.410 0.030 1 227 26 26 ALA C C 176.849 0.300 1 228 26 26 ALA CA C 51.730 0.300 1 229 26 26 ALA CB C 23.691 0.300 1 230 26 26 ALA N N 123.657 0.300 1 231 27 27 CYS H H 8.747 0.030 1 232 27 27 CYS HA H 5.142 0.030 1 233 27 27 CYS HB2 H 2.821 0.030 2 234 27 27 CYS HB3 H 3.529 0.030 2 235 27 27 CYS C C 173.397 0.300 1 236 27 27 CYS CA C 54.941 0.300 1 237 27 27 CYS CB C 44.321 0.300 1 238 27 27 CYS N N 116.189 0.300 1 239 28 28 SER H H 7.089 0.030 1 240 28 28 SER HA H 4.479 0.030 1 241 28 28 SER HB2 H 4.015 0.030 1 242 28 28 SER HB3 H 4.015 0.030 1 243 28 28 SER C C 174.721 0.300 1 244 28 28 SER CA C 56.938 0.300 1 245 28 28 SER CB C 64.990 0.300 1 246 28 28 SER N N 114.101 0.300 1 247 29 29 ASP H H 9.005 0.030 1 248 29 29 ASP HA H 4.478 0.030 1 249 29 29 ASP HB2 H 2.635 0.030 2 250 29 29 ASP HB3 H 2.862 0.030 2 251 29 29 ASP C C 177.050 0.300 1 252 29 29 ASP CA C 56.922 0.300 1 253 29 29 ASP CB C 40.214 0.300 1 254 29 29 ASP N N 120.000 0.300 1 255 30 30 ASP H H 7.903 0.030 1 256 30 30 ASP HA H 4.724 0.030 1 257 30 30 ASP HB2 H 3.237 0.030 2 258 30 30 ASP HB3 H 2.618 0.030 2 259 30 30 ASP C C 178.814 0.300 1 260 30 30 ASP CA C 53.314 0.300 1 261 30 30 ASP CB C 40.442 0.300 1 262 30 30 ASP N N 117.519 0.300 1 263 31 31 CYS H H 7.904 0.030 1 264 31 31 CYS HA H 3.982 0.030 1 265 31 31 CYS HB2 H 2.540 0.030 2 266 31 31 CYS HB3 H 3.125 0.030 2 267 31 31 CYS C C 176.205 0.300 1 268 31 31 CYS CA C 59.230 0.300 1 269 31 31 CYS CB C 40.026 0.300 1 270 31 31 CYS N N 120.010 0.300 1 271 32 32 LYS H H 8.116 0.030 1 272 32 32 LYS HA H 4.014 0.030 1 273 32 32 LYS HB2 H 1.945 0.030 2 274 32 32 LYS HB3 H 1.839 0.030 2 275 32 32 LYS HD2 H 1.777 0.030 1 276 32 32 LYS HD3 H 1.777 0.030 1 277 32 32 LYS HE2 H 3.061 0.030 1 278 32 32 LYS HE3 H 3.061 0.030 1 279 32 32 LYS HG2 H 1.568 0.030 2 280 32 32 LYS HG3 H 1.455 0.030 2 281 32 32 LYS C C 179.407 0.300 1 282 32 32 LYS CA C 59.750 0.300 1 283 32 32 LYS CB C 31.419 0.300 1 284 32 32 LYS CD C 29.191 0.300 1 285 32 32 LYS CE C 42.147 0.300 1 286 32 32 LYS CG C 24.948 0.300 1 287 32 32 LYS N N 124.710 0.300 1 288 33 33 ASP H H 7.723 0.030 1 289 33 33 ASP HA H 4.394 0.030 1 290 33 33 ASP HB2 H 2.684 0.030 1 291 33 33 ASP HB3 H 2.684 0.030 1 292 33 33 ASP C C 177.839 0.300 1 293 33 33 ASP CA C 56.701 0.300 1 294 33 33 ASP CB C 40.900 0.300 1 295 33 33 ASP N N 119.843 0.300 1 296 34 34 GLN H H 7.613 0.030 1 297 34 34 GLN HA H 4.155 0.030 1 298 34 34 GLN HB2 H 1.787 0.030 2 299 34 34 GLN HB3 H 2.087 0.030 2 300 34 34 GLN HE21 H 6.673 0.030 2 301 34 34 GLN HE22 H 7.313 0.030 2 302 34 34 GLN HG2 H 2.212 0.030 2 303 34 34 GLN HG3 H 2.153 0.030 2 304 34 34 GLN C C 176.648 0.300 1 305 34 34 GLN CA C 56.356 0.300 1 306 34 34 GLN CB C 28.877 0.300 1 307 34 34 GLN CG C 33.420 0.300 1 308 34 34 GLN N N 115.833 0.300 1 309 34 34 GLN NE2 N 111.972 0.300 1 310 35 35 GLY H H 8.124 0.030 1 311 35 35 GLY HA2 H 4.109 0.030 2 312 35 35 GLY HA3 H 3.966 0.030 2 313 35 35 GLY C C 175.054 0.300 1 314 35 35 GLY CA C 45.957 0.300 1 315 35 35 GLY N N 108.025 0.300 1 316 36 36 ASP H H 8.406 0.030 1 317 36 36 ASP HA H 4.890 0.030 1 318 36 36 ASP HB2 H 2.244 0.030 2 319 36 36 ASP HB3 H 3.104 0.030 2 320 36 36 ASP C C 176.239 0.300 1 321 36 36 ASP CA C 51.970 0.300 1 322 36 36 ASP CB C 40.925 0.300 1 323 36 36 ASP N N 118.575 0.300 1 324 37 37 CYS H H 8.102 0.030 1 325 37 37 CYS HA H 5.087 0.030 1 326 37 37 CYS HB2 H 2.721 0.030 2 327 37 37 CYS HB3 H 3.166 0.030 2 328 37 37 CYS C C 178.399 0.300 1 329 37 37 CYS CA C 54.941 0.300 1 330 37 37 CYS CB C 40.264 0.300 1 331 37 37 CYS N N 118.507 0.300 1 332 38 38 CYS H H 8.558 0.030 1 333 38 38 CYS HA H 4.848 0.030 1 334 38 38 CYS HB2 H 3.345 0.030 2 335 38 38 CYS HB3 H 3.611 0.030 2 336 38 38 CYS C C 176.963 0.300 1 337 38 38 CYS CA C 55.083 0.300 1 338 38 38 CYS CB C 41.106 0.300 1 339 38 38 CYS N N 120.758 0.300 1 340 39 39 ILE H H 9.172 0.030 1 341 39 39 ILE HA H 4.124 0.030 1 342 39 39 ILE HB H 2.108 0.030 1 343 39 39 ILE HD1 H 0.956 0.030 1 344 39 39 ILE HG12 H 1.402 0.030 2 345 39 39 ILE HG13 H 1.576 0.030 2 346 39 39 ILE HG2 H 1.055 0.030 1 347 39 39 ILE C C 175.658 0.300 1 348 39 39 ILE CA C 64.032 0.300 1 349 39 39 ILE CB C 38.330 0.300 1 350 39 39 ILE CD1 C 13.546 0.300 1 351 39 39 ILE CG1 C 28.213 0.300 1 352 39 39 ILE CG2 C 17.185 0.300 1 353 39 39 ILE N N 122.045 0.300 1 354 40 40 ASN H H 7.925 0.030 1 355 40 40 ASN HA H 5.026 0.030 1 356 40 40 ASN HB2 H 2.784 0.030 2 357 40 40 ASN HB3 H 3.244 0.030 2 358 40 40 ASN HD21 H 7.187 0.030 2 359 40 40 ASN HD22 H 7.964 0.030 2 360 40 40 ASN C C 175.797 0.300 1 361 40 40 ASN CA C 51.899 0.300 1 362 40 40 ASN CB C 37.879 0.300 1 363 40 40 ASN N N 117.515 0.300 1 364 40 40 ASN ND2 N 112.176 0.300 1 365 41 41 TYR H H 7.900 0.030 1 366 41 41 TYR HA H 3.706 0.030 1 367 41 41 TYR HB2 H 3.050 0.030 2 368 41 41 TYR HB3 H 3.441 0.030 2 369 41 41 TYR HD1 H 7.168 0.030 1 370 41 41 TYR HD2 H 7.168 0.030 1 371 41 41 TYR HE1 H 6.738 0.030 1 372 41 41 TYR HE2 H 6.738 0.030 1 373 41 41 TYR C C 177.097 0.300 1 374 41 41 TYR CA C 63.222 0.300 1 375 41 41 TYR CB C 39.740 0.300 1 376 41 41 TYR CD1 C 133.317 0.300 1 377 41 41 TYR CD2 C 133.317 0.300 1 378 41 41 TYR CE1 C 118.480 0.300 1 379 41 41 TYR CE2 C 118.480 0.300 1 380 41 41 TYR N N 121.018 0.300 1 381 42 42 SER H H 8.958 0.030 1 382 42 42 SER HA H 3.921 0.030 1 383 42 42 SER HB2 H 3.810 0.030 1 384 42 42 SER HB3 H 3.810 0.030 1 385 42 42 SER C C 175.723 0.300 1 386 42 42 SER CA C 62.505 0.300 1 387 42 42 SER CB C 61.864 0.300 1 388 42 42 SER N N 114.014 0.300 1 389 43 43 SER H H 7.616 0.030 1 390 43 43 SER HA H 4.307 0.030 1 391 43 43 SER HB2 H 3.868 0.030 2 392 43 43 SER HB3 H 3.831 0.030 2 393 43 43 SER C C 175.695 0.300 1 394 43 43 SER CA C 60.091 0.300 1 395 43 43 SER CB C 63.300 0.300 1 396 43 43 SER N N 114.556 0.300 1 397 44 44 VAL H H 7.611 0.030 1 398 44 44 VAL HA H 3.991 0.030 1 399 44 44 VAL HB H 1.709 0.030 1 400 44 44 VAL HG1 H 0.618 0.030 1 401 44 44 VAL HG2 H 0.860 0.030 1 402 44 44 VAL C C 176.768 0.300 1 403 44 44 VAL CA C 64.319 0.300 1 404 44 44 VAL CB C 33.273 0.300 1 405 44 44 VAL CG1 C 21.194 0.300 2 406 44 44 VAL CG2 C 22.666 0.300 2 407 44 44 VAL N N 117.833 0.300 1 408 45 45 CYS H H 8.209 0.030 1 409 45 45 CYS HA H 4.890 0.030 1 410 45 45 CYS HB2 H 1.839 0.030 2 411 45 45 CYS HB3 H 3.076 0.030 2 412 45 45 CYS C C 175.809 0.300 1 413 45 45 CYS CA C 52.500 0.300 1 414 45 45 CYS CB C 36.298 0.300 1 415 45 45 CYS N N 114.986 0.300 1 416 46 46 GLN H H 7.276 0.030 1 417 46 46 GLN HA H 4.474 0.030 1 418 46 46 GLN HB2 H 2.182 0.030 2 419 46 46 GLN HB3 H 2.094 0.030 2 420 46 46 GLN HE21 H 7.460 0.030 2 421 46 46 GLN HE22 H 6.894 0.030 2 422 46 46 GLN HG2 H 2.102 0.030 1 423 46 46 GLN HG3 H 2.102 0.030 1 424 46 46 GLN C C 176.178 0.300 1 425 46 46 GLN CA C 55.628 0.300 1 426 46 46 GLN CB C 29.605 0.300 1 427 46 46 GLN CG C 33.965 0.300 1 428 46 46 GLN N N 118.265 0.300 1 429 46 46 GLN NE2 N 112.412 0.300 1 430 47 47 GLY H H 7.977 0.030 1 431 47 47 GLY HA2 H 3.926 0.030 1 432 47 47 GLY HA3 H 3.926 0.030 1 433 47 47 GLY C C 174.307 0.300 1 434 47 47 GLY CA C 45.664 0.300 1 435 47 47 GLY N N 108.870 0.300 1 436 48 48 GLU H H 8.259 0.030 1 437 48 48 GLU HA H 4.250 0.030 1 438 48 48 GLU HB2 H 1.988 0.030 2 439 48 48 GLU HB3 H 1.866 0.030 2 440 48 48 GLU HG2 H 2.210 0.030 1 441 48 48 GLU HG3 H 2.210 0.030 1 442 48 48 GLU C C 176.685 0.300 1 443 48 48 GLU CA C 56.628 0.300 1 444 48 48 GLU CB C 30.291 0.300 1 445 48 48 GLU CG C 36.213 0.300 1 446 48 48 GLU N N 120.798 0.300 1 447 49 49 LYS H H 8.433 0.030 1 448 49 49 LYS C C 176.865 0.300 1 449 49 49 LYS N N 122.848 0.300 1 450 53 53 PRO HA H 4.479 0.030 1 451 53 53 PRO HB2 H 2.299 0.030 2 452 53 53 PRO HB3 H 1.984 0.030 2 453 53 53 PRO HD2 H 3.629 0.030 1 454 53 53 PRO HD3 H 3.629 0.030 1 455 53 53 PRO HG2 H 2.021 0.030 1 456 53 53 PRO HG3 H 2.021 0.030 1 457 53 53 PRO CA C 63.363 0.300 1 458 53 53 PRO CB C 32.117 0.300 1 459 53 53 PRO CD C 49.838 0.300 1 460 53 53 PRO CG C 27.127 0.300 1 stop_ save_