data_11299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of the human Proline-serine-threonine phosphatase-interacting protein 1 ; _BMRB_accession_number 11299 _BMRB_flat_file_name bmr11299.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 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" 343 "13C chemical shifts" 256 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the SH3 domain of the human Proline-serine-threonine phosphatase-interacting protein 1 ; _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 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 'Proline-serine-threonine phosphatase-interacting protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $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 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; GSSGSSGAQEYRALYDYTAQ NPDELDLSAGDILEVILEGE DGWWTVERNGQRGFVPGSYL EKLSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ALA 9 GLN 10 GLU 11 TYR 12 ARG 13 ALA 14 LEU 15 TYR 16 ASP 17 TYR 18 THR 19 ALA 20 GLN 21 ASN 22 PRO 23 ASP 24 GLU 25 LEU 26 ASP 27 LEU 28 SER 29 ALA 30 GLY 31 ASP 32 ILE 33 LEU 34 GLU 35 VAL 36 ILE 37 LEU 38 GLU 39 GLY 40 GLU 41 ASP 42 GLY 43 TRP 44 TRP 45 THR 46 VAL 47 GLU 48 ARG 49 ASN 50 GLY 51 GLN 52 ARG 53 GLY 54 PHE 55 VAL 56 PRO 57 GLY 58 SER 59 TYR 60 LEU 61 GLU 62 LYS 63 LEU 64 SER 65 GLY 66 PRO 67 SER 68 SER 69 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2DIL "Solution Structure Of The Sh3 Domain Of The Human Proline- Serine-Threonine Phosphatase-Interacting Protein 1" 100.00 69 100.00 100.00 3.37e-40 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P050919-13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.07mM SH3 domian {U-15N,13C;} 20mM d-Tris HCl (pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.07 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 0.9736 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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 298 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 15N-separated NOESY' '3D 13C-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 'SH3 domain' _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 6 6 SER HA H 5.287 0.030 1 2 6 6 SER HB2 H 4.710 0.030 1 3 6 6 SER HB3 H 4.710 0.030 1 4 6 6 SER C C 175.107 0.300 1 5 6 6 SER CA C 58.786 0.300 1 6 6 6 SER CB C 64.127 0.300 1 7 7 7 GLY H H 9.216 0.030 1 8 7 7 GLY HA2 H 4.750 0.030 1 9 7 7 GLY HA3 H 4.750 0.030 1 10 7 7 GLY C C 173.830 0.300 1 11 7 7 GLY CA C 45.230 0.300 1 12 7 7 GLY N N 111.085 0.300 1 13 8 8 ALA H H 8.937 0.030 1 14 8 8 ALA HA H 5.139 0.030 1 15 8 8 ALA HB H 2.140 0.030 1 16 8 8 ALA C C 177.559 0.300 1 17 8 8 ALA CA C 52.483 0.300 1 18 8 8 ALA CB C 19.656 0.300 1 19 8 8 ALA N N 123.809 0.300 1 20 9 9 GLN H H 9.405 0.030 1 21 9 9 GLN HA H 5.272 0.030 1 22 9 9 GLN HB2 H 3.034 0.030 2 23 9 9 GLN HB3 H 2.952 0.030 2 24 9 9 GLN HE21 H 8.364 0.030 2 25 9 9 GLN HE22 H 7.734 0.030 2 26 9 9 GLN HG2 H 3.148 0.030 1 27 9 9 GLN HG3 H 3.148 0.030 1 28 9 9 GLN C C 175.396 0.300 1 29 9 9 GLN CA C 55.094 0.300 1 30 9 9 GLN CB C 29.759 0.300 1 31 9 9 GLN CG C 34.183 0.300 1 32 9 9 GLN N N 120.225 0.300 1 33 9 9 GLN NE2 N 114.003 0.300 1 34 10 10 GLU H H 9.100 0.030 1 35 10 10 GLU HA H 5.843 0.030 1 36 10 10 GLU HB2 H 2.818 0.030 2 37 10 10 GLU HB3 H 2.733 0.030 2 38 10 10 GLU HG2 H 3.097 0.030 2 39 10 10 GLU HG3 H 2.896 0.030 2 40 10 10 GLU C C 175.995 0.300 1 41 10 10 GLU CA C 56.476 0.300 1 42 10 10 GLU CB C 32.355 0.300 1 43 10 10 GLU CG C 37.266 0.300 1 44 10 10 GLU N N 122.508 0.300 1 45 11 11 TYR H H 9.905 0.030 1 46 11 11 TYR HA H 5.925 0.030 1 47 11 11 TYR HB2 H 3.483 0.030 1 48 11 11 TYR HB3 H 3.483 0.030 1 49 11 11 TYR HD1 H 7.751 0.030 1 50 11 11 TYR HD2 H 7.751 0.030 1 51 11 11 TYR HE1 H 7.663 0.030 1 52 11 11 TYR HE2 H 7.663 0.030 1 53 11 11 TYR C C 173.488 0.300 1 54 11 11 TYR CA C 56.548 0.300 1 55 11 11 TYR CB C 43.649 0.300 1 56 11 11 TYR CD1 C 133.642 0.300 1 57 11 11 TYR CD2 C 133.642 0.300 1 58 11 11 TYR CE1 C 118.221 0.300 1 59 11 11 TYR CE2 C 118.221 0.300 1 60 11 11 TYR N N 122.315 0.300 1 61 12 12 ARG H H 10.222 0.030 1 62 12 12 ARG HA H 6.515 0.030 1 63 12 12 ARG HB2 H 2.528 0.030 2 64 12 12 ARG HB3 H 2.268 0.030 2 65 12 12 ARG HD2 H 3.952 0.030 2 66 12 12 ARG HD3 H 3.857 0.030 2 67 12 12 ARG HG2 H 2.242 0.030 2 68 12 12 ARG HG3 H 2.175 0.030 2 69 12 12 ARG C C 176.109 0.300 1 70 12 12 ARG CA C 52.889 0.300 1 71 12 12 ARG CB C 34.735 0.300 1 72 12 12 ARG CD C 43.800 0.300 1 73 12 12 ARG CG C 26.829 0.300 1 74 12 12 ARG N N 119.008 0.300 1 75 13 13 ALA H H 9.872 0.030 1 76 13 13 ALA HA H 5.537 0.030 1 77 13 13 ALA HB H 2.309 0.030 1 78 13 13 ALA C C 178.575 0.300 1 79 13 13 ALA CA C 51.558 0.300 1 80 13 13 ALA CB C 19.608 0.300 1 81 13 13 ALA N N 125.995 0.300 1 82 14 14 LEU H H 10.289 0.030 1 83 14 14 LEU HA H 4.565 0.030 1 84 14 14 LEU HB2 H 1.540 0.030 2 85 14 14 LEU HB3 H 1.027 0.030 2 86 14 14 LEU HD1 H 1.372 0.030 1 87 14 14 LEU HD2 H 1.349 0.030 1 88 14 14 LEU HG H 1.937 0.030 1 89 14 14 LEU C C 175.859 0.300 1 90 14 14 LEU CA C 56.204 0.300 1 91 14 14 LEU CB C 43.545 0.300 1 92 14 14 LEU CD1 C 25.201 0.300 2 93 14 14 LEU CD2 C 22.647 0.300 2 94 14 14 LEU CG C 26.849 0.300 1 95 14 14 LEU N N 126.482 0.300 1 96 15 15 TYR H H 7.486 0.030 1 97 15 15 TYR HA H 5.647 0.030 1 98 15 15 TYR HB2 H 4.039 0.030 2 99 15 15 TYR HB3 H 3.156 0.030 2 100 15 15 TYR HD1 H 7.262 0.030 1 101 15 15 TYR HD2 H 7.262 0.030 1 102 15 15 TYR HE1 H 7.330 0.030 1 103 15 15 TYR HE2 H 7.330 0.030 1 104 15 15 TYR C C 173.310 0.300 1 105 15 15 TYR CA C 53.445 0.300 1 106 15 15 TYR CB C 42.351 0.300 1 107 15 15 TYR CD1 C 133.764 0.300 1 108 15 15 TYR CD2 C 133.764 0.300 1 109 15 15 TYR CE1 C 117.598 0.300 1 110 15 15 TYR CE2 C 117.598 0.300 1 111 15 15 TYR N N 111.457 0.300 1 112 16 16 ASP H H 8.989 0.030 1 113 16 16 ASP HA H 5.346 0.030 1 114 16 16 ASP HB2 H 3.652 0.030 2 115 16 16 ASP HB3 H 3.328 0.030 2 116 16 16 ASP C C 175.844 0.300 1 117 16 16 ASP CA C 54.199 0.300 1 118 16 16 ASP CB C 41.609 0.300 1 119 16 16 ASP N N 117.466 0.300 1 120 17 17 TYR H H 9.918 0.030 1 121 17 17 TYR HA H 5.600 0.030 1 122 17 17 TYR HB2 H 3.857 0.030 2 123 17 17 TYR HB3 H 3.403 0.030 2 124 17 17 TYR HD1 H 8.013 0.030 1 125 17 17 TYR HD2 H 8.013 0.030 1 126 17 17 TYR HE1 H 7.681 0.030 1 127 17 17 TYR HE2 H 7.681 0.030 1 128 17 17 TYR C C 174.607 0.300 1 129 17 17 TYR CA C 59.015 0.300 1 130 17 17 TYR CB C 43.057 0.300 1 131 17 17 TYR CD1 C 132.949 0.300 1 132 17 17 TYR CD2 C 132.949 0.300 1 133 17 17 TYR CE1 C 117.769 0.300 1 134 17 17 TYR CE2 C 117.769 0.300 1 135 17 17 TYR N N 120.943 0.300 1 136 18 18 THR H H 8.310 0.030 1 137 18 18 THR HA H 5.241 0.030 1 138 18 18 THR HB H 4.388 0.030 1 139 18 18 THR HG2 H 1.864 0.030 1 140 18 18 THR C C 172.311 0.300 1 141 18 18 THR CA C 60.764 0.300 1 142 18 18 THR CB C 69.749 0.300 1 143 18 18 THR CG2 C 21.612 0.300 1 144 18 18 THR N N 125.784 0.300 1 145 19 19 ALA H H 9.701 0.030 1 146 19 19 ALA HA H 4.995 0.030 1 147 19 19 ALA HB H 2.035 0.030 1 148 19 19 ALA C C 179.263 0.300 1 149 19 19 ALA CA C 53.092 0.300 1 150 19 19 ALA CB C 19.704 0.300 1 151 19 19 ALA N N 129.450 0.300 1 152 20 20 GLN H H 9.903 0.030 1 153 20 20 GLN HA H 4.979 0.030 1 154 20 20 GLN HB2 H 3.056 0.030 2 155 20 20 GLN HB3 H 2.899 0.030 2 156 20 20 GLN HE21 H 8.299 0.030 2 157 20 20 GLN HE22 H 7.693 0.030 2 158 20 20 GLN HG2 H 3.338 0.030 2 159 20 20 GLN HG3 H 3.226 0.030 2 160 20 20 GLN C C 175.107 0.300 1 161 20 20 GLN CA C 55.238 0.300 1 162 20 20 GLN CB C 30.773 0.300 1 163 20 20 GLN CG C 34.240 0.300 1 164 20 20 GLN N N 120.930 0.300 1 165 20 20 GLN NE2 N 114.527 0.300 1 166 21 21 ASN H H 8.185 0.030 1 167 21 21 ASN HA H 5.724 0.030 1 168 21 21 ASN HB2 H 3.575 0.030 2 169 21 21 ASN HB3 H 3.389 0.030 2 170 21 21 ASN HD21 H 8.302 0.030 2 171 21 21 ASN HD22 H 7.377 0.030 2 172 21 21 ASN C C 174.287 0.300 1 173 21 21 ASN CA C 51.650 0.300 1 174 21 21 ASN CB C 40.515 0.300 1 175 21 21 ASN N N 114.729 0.300 1 176 21 21 ASN ND2 N 115.955 0.300 1 177 22 22 PRO HA H 5.274 0.030 1 178 22 22 PRO HB2 H 3.214 0.030 2 179 22 22 PRO HB3 H 2.732 0.030 2 180 22 22 PRO HD2 H 4.596 0.030 2 181 22 22 PRO HD3 H 4.494 0.030 2 182 22 22 PRO HG2 H 2.833 0.030 2 183 22 22 PRO HG3 H 2.734 0.030 2 184 22 22 PRO CA C 64.767 0.300 1 185 22 22 PRO CB C 32.180 0.300 1 186 22 22 PRO CD C 51.240 0.300 1 187 22 22 PRO CG C 27.386 0.300 1 188 23 23 ASP H H 9.039 0.030 1 189 23 23 ASP HA H 5.504 0.030 1 190 23 23 ASP HB2 H 3.682 0.030 2 191 23 23 ASP HB3 H 3.543 0.030 2 192 23 23 ASP CA C 54.193 0.300 1 193 23 23 ASP CB C 40.393 0.300 1 194 23 23 ASP N N 114.906 0.300 1 195 24 24 GLU H H 8.392 0.030 1 196 24 24 GLU HA H 6.220 0.030 1 197 24 24 GLU HB2 H 3.371 0.030 2 198 24 24 GLU HB3 H 2.954 0.030 2 199 24 24 GLU HG2 H 3.133 0.030 2 200 24 24 GLU HG3 H 3.058 0.030 2 201 24 24 GLU C C 175.605 0.300 1 202 24 24 GLU CA C 54.872 0.300 1 203 24 24 GLU CB C 33.442 0.300 1 204 24 24 GLU CG C 36.573 0.300 1 205 24 24 GLU N N 119.926 0.300 1 206 25 25 LEU H H 8.503 0.030 1 207 25 25 LEU HA H 5.432 0.030 1 208 25 25 LEU HB2 H 2.301 0.030 2 209 25 25 LEU HB3 H 1.844 0.030 2 210 25 25 LEU HD1 H 1.484 0.030 1 211 25 25 LEU HD2 H 1.450 0.030 1 212 25 25 LEU HG H 2.226 0.030 1 213 25 25 LEU C C 175.284 0.300 1 214 25 25 LEU CA C 53.180 0.300 1 215 25 25 LEU CB C 44.839 0.300 1 216 25 25 LEU CD1 C 25.653 0.300 2 217 25 25 LEU CD2 C 24.088 0.300 2 218 25 25 LEU CG C 26.922 0.300 1 219 25 25 LEU N N 120.092 0.300 1 220 26 26 ASP H H 8.476 0.030 1 221 26 26 ASP HA H 5.706 0.030 1 222 26 26 ASP HB2 H 3.566 0.030 2 223 26 26 ASP HB3 H 3.248 0.030 2 224 26 26 ASP C C 176.553 0.300 1 225 26 26 ASP CA C 54.205 0.300 1 226 26 26 ASP CB C 42.562 0.300 1 227 26 26 ASP N N 117.850 0.300 1 228 27 27 LEU H H 10.244 0.030 1 229 27 27 LEU HA H 5.493 0.030 1 230 27 27 LEU HB2 H 2.869 0.030 2 231 27 27 LEU HB3 H 2.130 0.030 2 232 27 27 LEU HD1 H 1.635 0.030 1 233 27 27 LEU HD2 H 1.792 0.030 1 234 27 27 LEU HG H 2.635 0.030 1 235 27 27 LEU C C 177.625 0.300 1 236 27 27 LEU CA C 54.185 0.300 1 237 27 27 LEU CB C 46.463 0.300 1 238 27 27 LEU CD1 C 25.405 0.300 2 239 27 27 LEU CD2 C 25.086 0.300 2 240 27 27 LEU CG C 25.879 0.300 1 241 27 27 LEU N N 117.050 0.300 1 242 28 28 SER H H 9.400 0.030 1 243 28 28 SER HA H 5.896 0.030 1 244 28 28 SER HB2 H 4.564 0.030 2 245 28 28 SER HB3 H 4.512 0.030 2 246 28 28 SER C C 173.469 0.300 1 247 28 28 SER CA C 56.602 0.300 1 248 28 28 SER CB C 64.030 0.300 1 249 28 28 SER N N 120.143 0.300 1 250 29 29 ALA H H 9.876 0.030 1 251 29 29 ALA HA H 4.166 0.030 1 252 29 29 ALA HB H 1.941 0.030 1 253 29 29 ALA C C 178.498 0.300 1 254 29 29 ALA CA C 54.024 0.300 1 255 29 29 ALA CB C 17.728 0.300 1 256 29 29 ALA N N 127.633 0.300 1 257 30 30 GLY H H 9.935 0.030 1 258 30 30 GLY HA2 H 5.284 0.030 2 259 30 30 GLY HA3 H 4.205 0.030 2 260 30 30 GLY C C 174.779 0.300 1 261 30 30 GLY CA C 44.766 0.300 1 262 30 30 GLY N N 112.591 0.300 1 263 31 31 ASP H H 9.289 0.030 1 264 31 31 ASP HA H 5.232 0.030 1 265 31 31 ASP HB2 H 3.505 0.030 2 266 31 31 ASP HB3 H 3.219 0.030 2 267 31 31 ASP C C 174.937 0.300 1 268 31 31 ASP CA C 55.879 0.300 1 269 31 31 ASP CB C 42.469 0.300 1 270 31 31 ASP N N 122.666 0.300 1 271 32 32 ILE H H 9.096 0.030 1 272 32 32 ILE HA H 5.772 0.030 1 273 32 32 ILE HB H 2.693 0.030 1 274 32 32 ILE HD1 H 1.625 0.030 1 275 32 32 ILE HG12 H 2.442 0.030 2 276 32 32 ILE HG13 H 2.149 0.030 2 277 32 32 ILE HG2 H 1.727 0.030 1 278 32 32 ILE C C 176.264 0.300 1 279 32 32 ILE CA C 59.593 0.300 1 280 32 32 ILE CB C 37.653 0.300 1 281 32 32 ILE CD1 C 11.558 0.300 1 282 32 32 ILE CG1 C 27.385 0.300 1 283 32 32 ILE CG2 C 17.728 0.300 1 284 32 32 ILE N N 120.709 0.300 1 285 33 33 LEU H H 10.121 0.030 1 286 33 33 LEU HA H 5.838 0.030 1 287 33 33 LEU HB2 H 2.346 0.030 2 288 33 33 LEU HB3 H 2.421 0.030 2 289 33 33 LEU HD1 H 1.630 0.030 1 290 33 33 LEU HD2 H 1.643 0.030 1 291 33 33 LEU HG H 2.451 0.030 1 292 33 33 LEU C C 175.176 0.300 1 293 33 33 LEU CA C 53.611 0.300 1 294 33 33 LEU CB C 45.062 0.300 1 295 33 33 LEU CD1 C 26.434 0.300 2 296 33 33 LEU CD2 C 26.147 0.300 2 297 33 33 LEU CG C 27.631 0.300 1 298 33 33 LEU N N 127.073 0.300 1 299 34 34 GLU H H 9.060 0.030 1 300 34 34 GLU HA H 5.752 0.030 1 301 34 34 GLU HB2 H 2.744 0.030 1 302 34 34 GLU HB3 H 2.744 0.030 1 303 34 34 GLU HG2 H 3.114 0.030 2 304 34 34 GLU HG3 H 2.878 0.030 2 305 34 34 GLU C C 176.260 0.300 1 306 34 34 GLU CA C 54.869 0.300 1 307 34 34 GLU CB C 32.109 0.300 1 308 34 34 GLU CG C 36.774 0.300 1 309 34 34 GLU N N 119.095 0.300 1 310 35 35 VAL H H 9.694 0.030 1 311 35 35 VAL HA H 4.863 0.030 1 312 35 35 VAL HB H 2.605 0.030 1 313 35 35 VAL HG1 H 1.230 0.030 1 314 35 35 VAL HG2 H 1.253 0.030 1 315 35 35 VAL C C 175.128 0.300 1 316 35 35 VAL CA C 63.289 0.300 1 317 35 35 VAL CB C 32.675 0.300 1 318 35 35 VAL CG1 C 22.948 0.300 2 319 35 35 VAL CG2 C 21.444 0.300 2 320 35 35 VAL N N 124.676 0.300 1 321 36 36 ILE H H 9.700 0.030 1 322 36 36 ILE HA H 4.822 0.030 1 323 36 36 ILE HB H 2.333 0.030 1 324 36 36 ILE HD1 H 1.393 0.030 1 325 36 36 ILE HG12 H 2.065 0.030 2 326 36 36 ILE HG13 H 1.879 0.030 2 327 36 36 ILE HG2 H 1.609 0.030 1 328 36 36 ILE C C 176.143 0.300 1 329 36 36 ILE CA C 60.685 0.300 1 330 36 36 ILE CB C 37.682 0.300 1 331 36 36 ILE CD1 C 10.271 0.300 1 332 36 36 ILE CG1 C 27.475 0.300 1 333 36 36 ILE CG2 C 16.998 0.300 1 334 36 36 ILE N N 129.105 0.300 1 335 37 37 LEU H H 8.419 0.030 1 336 37 37 LEU HA H 5.186 0.030 1 337 37 37 LEU HB2 H 2.424 0.030 2 338 37 37 LEU HB3 H 2.222 0.030 2 339 37 37 LEU HD1 H 1.682 0.030 1 340 37 37 LEU HD2 H 1.684 0.030 1 341 37 37 LEU HG H 2.165 0.030 1 342 37 37 LEU C C 174.900 0.300 1 343 37 37 LEU CA C 54.869 0.300 1 344 37 37 LEU CB C 46.328 0.300 1 345 37 37 LEU CD1 C 25.156 0.300 2 346 37 37 LEU CD2 C 23.883 0.300 2 347 37 37 LEU CG C 27.344 0.300 1 348 37 37 LEU N N 119.370 0.300 1 349 38 38 GLU H H 9.245 0.030 1 350 38 38 GLU HA H 3.678 0.030 1 351 38 38 GLU HB2 H 2.087 0.030 2 352 38 38 GLU HB3 H 1.813 0.030 2 353 38 38 GLU HG2 H 1.867 0.030 2 354 38 38 GLU HG3 H 0.757 0.030 2 355 38 38 GLU C C 175.642 0.300 1 356 38 38 GLU CA C 54.175 0.300 1 357 38 38 GLU CB C 28.297 0.300 1 358 38 38 GLU CG C 34.319 0.300 1 359 38 38 GLU N N 126.754 0.300 1 360 39 39 GLY H H 7.690 0.030 1 361 39 39 GLY HA2 H 4.979 0.030 2 362 39 39 GLY HA3 H 4.940 0.030 2 363 39 39 GLY C C 175.477 0.300 1 364 39 39 GLY CA C 45.901 0.300 1 365 39 39 GLY N N 111.972 0.300 1 366 40 40 GLU H H 9.821 0.030 1 367 40 40 GLU HA H 5.000 0.030 1 368 40 40 GLU HB2 H 2.929 0.030 2 369 40 40 GLU HB3 H 2.820 0.030 2 370 40 40 GLU HG2 H 3.144 0.030 1 371 40 40 GLU HG3 H 3.144 0.030 1 372 40 40 GLU C C 176.784 0.300 1 373 40 40 GLU CA C 58.385 0.300 1 374 40 40 GLU CB C 29.886 0.300 1 375 40 40 GLU CG C 36.490 0.300 1 376 40 40 GLU N N 123.986 0.300 1 377 41 41 ASP H H 9.221 0.030 1 378 41 41 ASP HA H 5.388 0.030 1 379 41 41 ASP HB2 H 3.842 0.030 2 380 41 41 ASP HB3 H 3.552 0.030 2 381 41 41 ASP C C 176.591 0.300 1 382 41 41 ASP CA C 53.403 0.300 1 383 41 41 ASP CB C 40.358 0.300 1 384 41 41 ASP N N 117.544 0.300 1 385 42 42 GLY H H 8.829 0.030 1 386 42 42 GLY HA2 H 4.957 0.030 2 387 42 42 GLY HA3 H 4.484 0.030 2 388 42 42 GLY C C 174.172 0.300 1 389 42 42 GLY CA C 45.110 0.300 1 390 42 42 GLY N N 106.131 0.300 1 391 43 43 TRP H H 8.827 0.030 1 392 43 43 TRP HA H 5.612 0.030 1 393 43 43 TRP HB2 H 3.965 0.030 2 394 43 43 TRP HB3 H 3.497 0.030 2 395 43 43 TRP HD1 H 7.705 0.030 1 396 43 43 TRP HE1 H 10.714 0.030 1 397 43 43 TRP HE3 H 7.837 0.030 1 398 43 43 TRP HH2 H 8.075 0.030 1 399 43 43 TRP HZ2 H 8.167 0.030 1 400 43 43 TRP HZ3 H 7.354 0.030 1 401 43 43 TRP C C 175.774 0.300 1 402 43 43 TRP CA C 56.917 0.300 1 403 43 43 TRP CB C 28.889 0.300 1 404 43 43 TRP CD1 C 127.201 0.300 1 405 43 43 TRP CE3 C 118.985 0.300 1 406 43 43 TRP CH2 C 125.805 0.300 1 407 43 43 TRP CZ2 C 114.687 0.300 1 408 43 43 TRP CZ3 C 120.741 0.300 1 409 43 43 TRP N N 122.790 0.300 1 410 43 43 TRP NE1 N 128.774 0.300 1 411 44 44 TRP H H 10.548 0.030 1 412 44 44 TRP HA H 6.197 0.030 1 413 44 44 TRP HB2 H 3.865 0.030 2 414 44 44 TRP HB3 H 3.662 0.030 2 415 44 44 TRP HD1 H 7.635 0.030 1 416 44 44 TRP HE1 H 11.080 0.030 1 417 44 44 TRP HE3 H 7.636 0.030 1 418 44 44 TRP HH2 H 7.880 0.030 1 419 44 44 TRP HZ2 H 8.119 0.030 1 420 44 44 TRP HZ3 H 6.917 0.030 1 421 44 44 TRP C C 175.412 0.300 1 422 44 44 TRP CA C 55.190 0.300 1 423 44 44 TRP CB C 30.550 0.300 1 424 44 44 TRP CD1 C 121.958 0.300 1 425 44 44 TRP CE3 C 121.023 0.300 1 426 44 44 TRP CH2 C 125.828 0.300 1 427 44 44 TRP CZ2 C 114.355 0.300 1 428 44 44 TRP CZ3 C 121.934 0.300 1 429 44 44 TRP N N 128.088 0.300 1 430 44 44 TRP NE1 N 127.665 0.300 1 431 45 45 THR H H 10.025 0.030 1 432 45 45 THR HA H 5.514 0.030 1 433 45 45 THR HB H 4.810 0.030 1 434 45 45 THR HG2 H 1.772 0.030 1 435 45 45 THR C C 174.533 0.300 1 436 45 45 THR CA C 63.140 0.300 1 437 45 45 THR CB C 68.554 0.300 1 438 45 45 THR CG2 C 20.749 0.300 1 439 45 45 THR N N 119.834 0.300 1 440 46 46 VAL H H 10.019 0.030 1 441 46 46 VAL HA H 6.152 0.030 1 442 46 46 VAL HB H 2.976 0.030 1 443 46 46 VAL HG1 H 1.717 0.030 1 444 46 46 VAL HG2 H 1.635 0.030 1 445 46 46 VAL C C 173.022 0.300 1 446 46 46 VAL CA C 58.608 0.300 1 447 46 46 VAL CB C 36.299 0.300 1 448 46 46 VAL CG1 C 22.492 0.300 2 449 46 46 VAL CG2 C 19.709 0.300 2 450 46 46 VAL N N 121.982 0.300 1 451 47 47 GLU H H 9.771 0.030 1 452 47 47 GLU HA H 6.199 0.030 1 453 47 47 GLU HB2 H 2.619 0.030 2 454 47 47 GLU HB3 H 2.540 0.030 2 455 47 47 GLU HG2 H 2.764 0.030 1 456 47 47 GLU HG3 H 2.764 0.030 1 457 47 47 GLU C C 175.418 0.300 1 458 47 47 GLU CA C 54.567 0.300 1 459 47 47 GLU CB C 34.288 0.300 1 460 47 47 GLU CG C 37.163 0.300 1 461 47 47 GLU N N 118.093 0.300 1 462 48 48 ARG H H 9.602 0.030 1 463 48 48 ARG HA H 5.505 0.030 1 464 48 48 ARG HB2 H 2.636 0.030 2 465 48 48 ARG HB3 H 2.316 0.030 2 466 48 48 ARG HD2 H 4.032 0.030 2 467 48 48 ARG HD3 H 3.887 0.030 2 468 48 48 ARG HE H 8.099 0.030 1 469 48 48 ARG HG2 H 2.191 0.030 2 470 48 48 ARG HG3 H 2.613 0.030 2 471 48 48 ARG C C 175.986 0.300 1 472 48 48 ARG CA C 55.155 0.300 1 473 48 48 ARG CB C 32.934 0.300 1 474 48 48 ARG CD C 43.704 0.300 1 475 48 48 ARG CG C 27.428 0.300 1 476 48 48 ARG N N 124.792 0.300 1 477 48 48 ARG NE N 85.077 0.300 1 478 49 49 ASN H H 10.717 0.030 1 479 49 49 ASN HA H 5.245 0.030 1 480 49 49 ASN HB2 H 3.926 0.030 2 481 49 49 ASN HB3 H 3.576 0.030 2 482 49 49 ASN HD21 H 8.418 0.030 2 483 49 49 ASN HD22 H 7.703 0.030 2 484 49 49 ASN C C 175.369 0.300 1 485 49 49 ASN CA C 54.344 0.300 1 486 49 49 ASN CB C 37.610 0.300 1 487 49 49 ASN N N 128.876 0.300 1 488 49 49 ASN ND2 N 111.982 0.300 1 489 50 50 GLY H H 9.634 0.030 1 490 50 50 GLY HA2 H 4.945 0.030 2 491 50 50 GLY HA3 H 4.408 0.030 2 492 50 50 GLY C C 173.562 0.300 1 493 50 50 GLY CA C 45.549 0.300 1 494 50 50 GLY N N 104.164 0.300 1 495 51 51 GLN H H 8.628 0.030 1 496 51 51 GLN HA H 5.359 0.030 1 497 51 51 GLN HB2 H 2.920 0.030 2 498 51 51 GLN HB3 H 2.842 0.030 2 499 51 51 GLN HE21 H 8.378 0.030 2 500 51 51 GLN HE22 H 7.709 0.030 2 501 51 51 GLN HG2 H 3.183 0.030 2 502 51 51 GLN HG3 H 3.094 0.030 2 503 51 51 GLN C C 173.812 0.300 1 504 51 51 GLN CA C 54.608 0.300 1 505 51 51 GLN CB C 30.749 0.300 1 506 51 51 GLN CG C 33.824 0.300 1 507 51 51 GLN N N 120.820 0.300 1 508 51 51 GLN NE2 N 112.475 0.300 1 509 52 52 ARG H H 9.346 0.030 1 510 52 52 ARG HA H 6.498 0.030 1 511 52 52 ARG HB2 H 2.492 0.030 2 512 52 52 ARG HB3 H 2.413 0.030 2 513 52 52 ARG HD2 H 3.794 0.030 2 514 52 52 ARG HD3 H 3.740 0.030 2 515 52 52 ARG HE H 8.415 0.030 1 516 52 52 ARG HG2 H 2.306 0.030 2 517 52 52 ARG HG3 H 2.245 0.030 2 518 52 52 ARG C C 176.329 0.300 1 519 52 52 ARG CA C 54.048 0.300 1 520 52 52 ARG CB C 33.968 0.300 1 521 52 52 ARG CD C 43.741 0.300 1 522 52 52 ARG CG C 27.379 0.300 1 523 52 52 ARG N N 123.350 0.300 1 524 52 52 ARG NE N 84.377 0.300 1 525 53 53 GLY H H 9.284 0.030 1 526 53 53 GLY HA2 H 4.791 0.030 2 527 53 53 GLY HA3 H 4.502 0.030 2 528 53 53 GLY C C 170.737 0.300 1 529 53 53 GLY CA C 45.459 0.300 1 530 53 53 GLY N N 109.776 0.300 1 531 54 54 PHE H H 9.489 0.030 1 532 54 54 PHE HA H 6.868 0.030 1 533 54 54 PHE HB2 H 4.055 0.030 2 534 54 54 PHE HB3 H 3.522 0.030 2 535 54 54 PHE HD1 H 7.843 0.030 1 536 54 54 PHE HD2 H 7.843 0.030 1 537 54 54 PHE HE1 H 8.123 0.030 1 538 54 54 PHE HE2 H 8.123 0.030 1 539 54 54 PHE HZ H 8.028 0.030 1 540 54 54 PHE C C 177.151 0.300 1 541 54 54 PHE CA C 56.627 0.300 1 542 54 54 PHE CB C 42.290 0.300 1 543 54 54 PHE CD1 C 131.587 0.300 1 544 54 54 PHE CD2 C 131.587 0.300 1 545 54 54 PHE CE1 C 131.663 0.300 1 546 54 54 PHE CE2 C 131.663 0.300 1 547 54 54 PHE CZ C 129.786 0.300 1 548 54 54 PHE N N 118.054 0.300 1 549 55 55 VAL H H 9.949 0.030 1 550 55 55 VAL HA H 5.553 0.030 1 551 55 55 VAL HB H 2.545 0.030 1 552 55 55 VAL HG1 H 1.817 0.030 1 553 55 55 VAL HG2 H 1.417 0.030 1 554 55 55 VAL C C 172.005 0.300 1 555 55 55 VAL CA C 58.328 0.300 1 556 55 55 VAL CB C 33.968 0.300 1 557 55 55 VAL CG1 C 23.443 0.300 2 558 55 55 VAL CG2 C 19.641 0.300 2 559 55 55 VAL N N 111.301 0.300 1 560 56 56 PRO HA H 4.498 0.030 1 561 56 56 PRO HB2 H 2.050 0.030 2 562 56 56 PRO HB3 H 1.972 0.030 2 563 56 56 PRO HD2 H 3.206 0.030 2 564 56 56 PRO HD3 H 2.834 0.030 2 565 56 56 PRO HG2 H 1.300 0.030 2 566 56 56 PRO HG3 H 1.251 0.030 2 567 56 56 PRO C C 178.403 0.300 1 568 56 56 PRO CA C 61.531 0.300 1 569 56 56 PRO CB C 30.151 0.300 1 570 56 56 PRO CD C 49.791 0.300 1 571 56 56 PRO CG C 27.403 0.300 1 572 57 57 GLY H H 8.870 0.030 1 573 57 57 GLY HA2 H 2.833 0.030 2 574 57 57 GLY HA3 H 2.323 0.030 2 575 57 57 GLY C C 175.238 0.300 1 576 57 57 GLY CA C 45.635 0.300 1 577 57 57 GLY N N 114.582 0.300 1 578 58 58 SER H H 8.656 0.030 1 579 58 58 SER HA H 4.827 0.030 1 580 58 58 SER HB2 H 4.760 0.030 2 581 58 58 SER HB3 H 4.504 0.030 2 582 58 58 SER C C 175.262 0.300 1 583 58 58 SER CA C 59.491 0.300 1 584 58 58 SER CB C 62.817 0.300 1 585 58 58 SER N N 112.330 0.300 1 586 59 59 TYR H H 8.424 0.030 1 587 59 59 TYR HA H 5.241 0.030 1 588 59 59 TYR HB2 H 3.908 0.030 2 589 59 59 TYR HB3 H 3.817 0.030 2 590 59 59 TYR HD1 H 7.906 0.030 1 591 59 59 TYR HD2 H 7.906 0.030 1 592 59 59 TYR HE1 H 7.771 0.030 1 593 59 59 TYR HE2 H 7.771 0.030 1 594 59 59 TYR C C 173.907 0.300 1 595 59 59 TYR CA C 58.409 0.300 1 596 59 59 TYR CB C 37.019 0.300 1 597 59 59 TYR CD1 C 131.804 0.300 1 598 59 59 TYR CD2 C 131.804 0.300 1 599 59 59 TYR CE1 C 118.564 0.300 1 600 59 59 TYR CE2 C 118.564 0.300 1 601 59 59 TYR N N 122.414 0.300 1 602 60 60 LEU H H 8.141 0.030 1 603 60 60 LEU HA H 5.978 0.030 1 604 60 60 LEU HB2 H 2.400 0.030 2 605 60 60 LEU HB3 H 2.085 0.030 2 606 60 60 LEU HD1 H 1.309 0.030 1 607 60 60 LEU HD2 H 1.394 0.030 1 608 60 60 LEU HG H 2.171 0.030 1 609 60 60 LEU C C 175.943 0.300 1 610 60 60 LEU CA C 53.656 0.300 1 611 60 60 LEU CB C 45.141 0.300 1 612 60 60 LEU CD1 C 25.919 0.300 2 613 60 60 LEU CD2 C 23.918 0.300 2 614 60 60 LEU CG C 27.261 0.300 1 615 60 60 LEU N N 119.256 0.300 1 616 61 61 GLU H H 9.850 0.030 1 617 61 61 GLU HA H 5.625 0.030 1 618 61 61 GLU HB2 H 2.699 0.030 2 619 61 61 GLU HB3 H 2.629 0.030 2 620 61 61 GLU HG2 H 2.948 0.030 1 621 61 61 GLU HG3 H 2.948 0.030 1 622 61 61 GLU C C 174.520 0.300 1 623 61 61 GLU CA C 54.115 0.300 1 624 61 61 GLU CB C 33.721 0.300 1 625 61 61 GLU CG C 36.078 0.300 1 626 61 61 GLU N N 120.063 0.300 1 627 62 62 LYS H H 9.684 0.030 1 628 62 62 LYS HA H 3.937 0.030 1 629 62 62 LYS HB2 H 2.367 0.030 2 630 62 62 LYS HB3 H 2.193 0.030 2 631 62 62 LYS HD2 H 2.332 0.030 1 632 62 62 LYS HD3 H 2.332 0.030 1 633 62 62 LYS HE2 H 3.723 0.030 1 634 62 62 LYS HE3 H 3.723 0.030 1 635 62 62 LYS HG2 H 1.943 0.030 2 636 62 62 LYS HG3 H 1.595 0.030 2 637 62 62 LYS C C 176.781 0.300 1 638 62 62 LYS CA C 57.642 0.300 1 639 62 62 LYS CB C 33.039 0.300 1 640 62 62 LYS CD C 29.404 0.300 1 641 62 62 LYS CE C 42.339 0.300 1 642 62 62 LYS CG C 25.531 0.300 1 643 62 62 LYS N N 128.474 0.300 1 644 63 63 LEU H H 8.785 0.030 1 645 63 63 LEU HA H 5.053 0.030 1 646 63 63 LEU HB2 H 2.343 0.030 2 647 63 63 LEU HB3 H 2.213 0.030 2 648 63 63 LEU HD1 H 1.627 0.030 1 649 63 63 LEU HD2 H 1.585 0.030 1 650 63 63 LEU HG H 2.273 0.030 1 651 63 63 LEU C C 177.160 0.300 1 652 63 63 LEU CA C 55.637 0.300 1 653 63 63 LEU CB C 42.062 0.300 1 654 63 63 LEU CD1 C 25.448 0.300 2 655 63 63 LEU CD2 C 23.883 0.300 2 656 63 63 LEU CG C 27.410 0.300 1 657 63 63 LEU N N 126.822 0.300 1 658 64 64 SER H H 9.080 0.030 1 659 64 64 SER HA H 5.233 0.030 1 660 64 64 SER HB2 H 4.612 0.030 1 661 64 64 SER HB3 H 4.612 0.030 1 662 64 64 SER CA C 58.185 0.300 1 663 64 64 SER CB C 64.055 0.300 1 664 64 64 SER N N 116.839 0.300 1 stop_ save_