data_15405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR Solution Structure of Recombinant RGD-hirudin ; _BMRB_accession_number 15405 _BMRB_flat_file_name bmr15405.str _Entry_type original _Submission_date 2007-07-25 _Accession_date 2007-07-25 _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 Song Xia . . 2 Mo Wei . . 3 Liu Xingang . . 4 Yan Xiaomin . . 5 Song Houyan . . 6 Dai Linsen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 364 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-03-13 original author . stop_ _Original_release_date 2008-03-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR Solution Structure of Recombinant RGD-hirudin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17585879 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Xia . . 2 Mo Wei . . 3 Zhu Lina . . 4 Liu Xingang . . 5 Yan Xiaomin . . 6 Song Houyan . . 7 Dai Linsen . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 360 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 108 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RGD-hirudin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RGD-hirudin $RGD-hirudin 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_RGD-hirudin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RGD-hirudin _Molecular_mass 5323.929 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; VVYTDCTESGQNLCLCEGSN VCGQGNKCILGRGDSKNQCV TGEGTPKPQSHNQGDFEPIP EDAYDE ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 VAL 3 TYR 4 THR 5 ASP 6 CYS 7 THR 8 GLU 9 SER 10 GLY 11 GLN 12 ASN 13 LEU 14 CYS 15 LEU 16 CYS 17 GLU 18 GLY 19 SER 20 ASN 21 VAL 22 CYS 23 GLY 24 GLN 25 GLY 26 ASN 27 LYS 28 CYS 29 ILE 30 LEU 31 GLY 32 ARG 33 GLY 34 ASP 35 SER 36 LYS 37 ASN 38 GLN 39 CYS 40 VAL 41 THR 42 GLY 43 GLU 44 GLY 45 THR 46 PRO 47 LYS 48 PRO 49 GLN 50 SER 51 HIS 52 ASN 53 GLN 54 GLY 55 ASP 56 PHE 57 GLU 58 PRO 59 ILE 60 PRO 61 GLU 62 ASP 63 ALA 64 TYR 65 ASP 66 GLU 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 2JOO "The Nmr Solution Structure Of Recombinant Rgd-Hirudin" 100.00 66 100.00 100.00 1.71e-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 $RGD-hirudin 'Hirudo medicinalis' 6421 Eukaryota Metazoa Hirudo medicinalis 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 $RGD-hirudin 'recombinant technology' . Pichia pastoris . 'not applicable' 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 $RGD-hirudin 5 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.105 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2000 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RGD-hirudin _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 1 1 VAL HA H 3.503 0 1 2 1 1 VAL HB H 1.868 0 1 3 1 1 VAL HG1 H 0.659 0 1 4 1 1 VAL HG2 H 0.79 0 1 5 2 2 VAL H H 8.321 0 1 6 2 2 VAL HA H 4.169 0 1 7 2 2 VAL HB H 1.845 0 1 8 2 2 VAL HG1 H 0.852 0 1 9 2 2 VAL HG2 H 0.963 0 1 10 3 3 TYR H H 8.329 0 1 11 3 3 TYR HA H 4.998 0 1 12 3 3 TYR HB2 H 2.653 0 1 13 3 3 TYR HB3 H 2.784 0 1 14 3 3 TYR HD1 H 7.046 0 1 15 3 3 TYR HD2 H 7.046 0 1 16 3 3 TYR HE1 H 6.671 0 1 17 3 3 TYR HE2 H 6.671 0 1 18 4 4 THR H H 9.053 0 1 19 4 4 THR HA H 4.712 0 1 20 4 4 THR HB H 4.464 0 1 21 4 4 THR HG2 H 1.226 0 1 22 5 5 ASP H H 8.7 0 1 23 5 5 ASP HA H 4.803 0 1 24 5 5 ASP HB2 H 2.717 0 1 25 5 5 ASP HB3 H 2.717 0 1 26 6 6 CYS H H 8.947 0 1 27 6 6 CYS HA H 4.71 0 1 28 6 6 CYS HB2 H 2.671 0 1 29 6 6 CYS HB3 H 3.178 0 1 30 7 7 THR H H 9.504 0 1 31 7 7 THR HA H 4.448 0 1 32 7 7 THR HB H 4.804 0 1 33 7 7 THR HG2 H 1.296 0 1 34 8 8 GLU H H 7.388 0 1 35 8 8 GLU HA H 4.604 0 1 36 8 8 GLU HB2 H 1.745 0 1 37 8 8 GLU HB3 H 2.01 0 1 38 8 8 GLU HG2 H 2.259 0 1 39 8 8 GLU HG3 H 2.305 0 1 40 9 9 SER H H 9.007 0 1 41 9 9 SER HA H 4.871 0 1 42 9 9 SER HB2 H 3.961 0 1 43 9 9 SER HB3 H 4.06 0 1 44 10 10 GLY H H 9.721 0 1 45 10 10 GLY HA2 H 3.292 0 1 46 10 10 GLY HA3 H 4.589 0 1 47 11 11 GLN H H 7.421 0 1 48 11 11 GLN HA H 5.277 0 1 49 11 11 GLN HB2 H 2.313 0 1 50 11 11 GLN HB3 H 2.279 0 1 51 11 11 GLN HE21 H 7.828 0 1 52 11 11 GLN HE22 H 6.702 0 1 53 11 11 GLN HG2 H 2.636 0 1 54 11 11 GLN HG3 H 2.702 0 1 55 12 12 ASN H H 8.211 0 1 56 12 12 ASN HA H 4.548 0 1 57 12 12 ASN HB2 H 2.877 0 1 58 12 12 ASN HB3 H 3.035 0 1 59 12 12 ASN HD21 H 7.528 0 1 60 12 12 ASN HD22 H 6.17 0 1 61 13 13 LEU H H 9.227 0 1 62 13 13 LEU HA H 3.297 0 1 63 13 13 LEU HB2 H 2.13 0 1 64 13 13 LEU HB3 H 2.13 0 1 65 13 13 LEU HD1 H 0.913 0 1 66 13 13 LEU HD2 H 1.011 0 1 67 13 13 LEU HG H 1.624 0 1 68 14 14 CYS H H 7.303 0 1 69 14 14 CYS HA H 5.005 0 1 70 14 14 CYS HB2 H 3.385 0 1 71 14 14 CYS HB3 H 3.139 0 1 72 15 15 LEU H H 9.081 0 1 73 15 15 LEU HA H 4.301 0 1 74 15 15 LEU HB2 H 2.031 0 1 75 15 15 LEU HB3 H 1.424 0 1 76 15 15 LEU HD1 H 0.838 0 1 77 15 15 LEU HD2 H 0.504 0 1 78 15 15 LEU HG H 1.178 0 1 79 16 16 CYS H H 7.46 0 1 80 16 16 CYS HA H 4.779 0 1 81 16 16 CYS HB2 H 2.854 0 1 82 16 16 CYS HB3 H 3.87 0 1 83 17 17 GLU H H 8.673 0 1 84 17 17 GLU HA H 4.496 0 1 85 17 17 GLU HB2 H 2.106 0 1 86 17 17 GLU HB3 H 2.057 0 1 87 17 17 GLU HG2 H 2.282 0 1 88 17 17 GLU HG3 H 2.282 0 1 89 18 18 GLY H H 8.478 0 1 90 18 18 GLY HA2 H 3.677 0 1 91 18 18 GLY HA3 H 3.947 0 1 92 19 19 SER H H 8.696 0 1 93 19 19 SER HA H 4.414 0 1 94 19 19 SER HB2 H 4.026 0 1 95 19 19 SER HB3 H 3.922 0 1 96 20 20 ASN H H 7.971 0 1 97 20 20 ASN HA H 4.893 0 1 98 20 20 ASN HB2 H 3.065 0 1 99 20 20 ASN HB3 H 2.586 0 1 100 20 20 ASN HD21 H 7.56 0 1 101 20 20 ASN HD22 H 7.045 0 1 102 21 21 VAL H H 9.07 0 1 103 21 21 VAL HA H 3.437 0 1 104 21 21 VAL HB H 1.733 0 1 105 21 21 VAL HG1 H 0.347 0 1 106 21 21 VAL HG2 H 0.347 0 1 107 22 22 CYS H H 8.466 0 1 108 22 22 CYS HA H 5.144 0 1 109 22 22 CYS HB2 H 3.222 0 1 110 22 22 CYS HB3 H 2.917 0 1 111 23 23 GLY H H 9.16 0 1 112 23 23 GLY HA2 H 3.861 0 1 113 23 23 GLY HA3 H 4.029 0 1 114 24 24 GLN H H 8.497 0 1 115 24 24 GLN HA H 4.064 0 1 116 24 24 GLN HB2 H 2.062 0 1 117 24 24 GLN HB3 H 2.062 0 1 118 24 24 GLN HE21 H 6.924 0 1 119 24 24 GLN HE22 H 7.701 0 1 120 24 24 GLN HG2 H 2.492 0 1 121 24 24 GLN HG3 H 2.492 0 1 122 25 25 GLY H H 8.442 0 1 123 25 25 GLY HA2 H 3.656 0 1 124 25 25 GLY HA3 H 4.283 0 1 125 26 26 ASN H H 8.073 0 1 126 26 26 ASN HA H 5.526 0 1 127 26 26 ASN HB2 H 2.621 0 1 128 26 26 ASN HB3 H 2.735 0 1 129 26 26 ASN HD21 H 6.113 0 1 130 26 26 ASN HD22 H 6.776 0 1 131 27 27 LYS H H 9.317 0 1 132 27 27 LYS HA H 4.46 0 1 133 27 27 LYS HB2 H 1.257 0 1 134 27 27 LYS HB3 H 1.257 0 1 135 27 27 LYS HD2 H 1.326 0 1 136 27 27 LYS HD3 H 1.407 0 1 137 27 27 LYS HE2 H 2.863 0 1 138 27 27 LYS HE3 H 3.02 0 1 139 27 27 LYS HG2 H 1.03 0 1 140 27 27 LYS HG3 H 1.513 0 1 141 28 28 CYS H H 9.111 0 1 142 28 28 CYS HA H 5.393 0 1 143 28 28 CYS HB2 H 2.887 0 1 144 28 28 CYS HB3 H 2.981 0 1 145 29 29 ILE H H 9.859 0 1 146 29 29 ILE HA H 4.325 0 1 147 29 29 ILE HB H 2.125 0 1 148 29 29 ILE HD1 H 0.766 0 1 149 29 29 ILE HG12 H 1.417 0 1 150 29 29 ILE HG13 H 1.544 0 1 151 29 29 ILE HG2 H 0.889 0 1 152 30 30 LEU H H 8.364 0 1 153 30 30 LEU HA H 4.178 0 1 154 30 30 LEU HB2 H 1.568 0 1 155 30 30 LEU HB3 H 1.568 0 1 156 30 30 LEU HD1 H 0.624 0 1 157 30 30 LEU HD2 H 0.624 0 1 158 30 30 LEU HG H 1.452 0 1 159 31 31 GLY H H 9.013 0 1 160 31 31 GLY HA2 H 3.417 0 1 161 31 31 GLY HA3 H 3.888 0 1 162 32 32 ARG H H 8.113 0 1 163 32 32 ARG HA H 4.511 0 1 164 32 32 ARG HB2 H 1.852 0 1 165 32 32 ARG HB3 H 1.776 0 1 166 32 32 ARG HD2 H 3.222 0 1 167 32 32 ARG HD3 H 3.022 0 1 168 32 32 ARG HE H 7.034 0 1 169 32 32 ARG HG2 H 1.616 0 1 170 32 32 ARG HG3 H 1.616 0 1 171 33 33 GLY H H 8.454 0 1 172 33 33 GLY HA2 H 4.432 0 1 173 33 33 GLY HA3 H 3.806 0 1 174 34 34 ASP H H 8.14 0 1 175 34 34 ASP HA H 4.584 0 1 176 34 34 ASP HB2 H 2.959 0 1 177 34 34 ASP HB3 H 2.643 0 1 178 35 35 SER H H 7.982 0 1 179 35 35 SER HA H 4.555 0 1 180 35 35 SER HB2 H 4.046 0 1 181 35 35 SER HB3 H 3.981 0 1 182 36 36 LYS H H 8.213 0 1 183 36 36 LYS HA H 4.571 0 1 184 36 36 LYS HB2 H 1.972 0 1 185 36 36 LYS HB3 H 2.012 0 1 186 36 36 LYS HD2 H 2.258 0 1 187 36 36 LYS HD3 H 2.236 0 1 188 36 36 LYS HE2 H 3.07 0 1 189 36 36 LYS HE3 H 2.913 0 1 190 36 36 LYS HG2 H 1.85 0 1 191 36 36 LYS HG3 H 1.873 0 1 192 37 37 ASN H H 8.347 0 1 193 37 37 ASN HA H 4.618 0 1 194 37 37 ASN HB2 H 2.742 0 1 195 37 37 ASN HB3 H 2.742 0 1 196 37 37 ASN HD21 H 7.844 0 1 197 37 37 ASN HD22 H 7.027 0 1 198 38 38 GLN H H 8.527 0 1 199 38 38 GLN HA H 4.764 0 1 200 38 38 GLN HB2 H 1.976 0 1 201 38 38 GLN HB3 H 1.8 0 1 202 38 38 GLN HE21 H 6.806 0 1 203 38 38 GLN HE22 H 7.507 0 1 204 38 38 GLN HG2 H 2.23 0 1 205 38 38 GLN HG3 H 2.345 0 1 206 39 39 CYS H H 10.318 0 1 207 39 39 CYS HA H 5.437 0 1 208 39 39 CYS HB2 H 2.769 0 1 209 39 39 CYS HB3 H 3.174 0 1 210 40 40 VAL H H 9.267 0 1 211 40 40 VAL HA H 4.904 0 1 212 40 40 VAL HB H 2.376 0 1 213 40 40 VAL HG1 H 0.913 0 1 214 40 40 VAL HG2 H 0.866 0 1 215 41 41 THR H H 8.282 0 1 216 41 41 THR HA H 4.47 0 1 217 41 41 THR HB H 4.059 0 1 218 41 41 THR HG2 H 1.253 0 1 219 42 42 GLY H H 8.267 0 1 220 42 42 GLY HA2 H 3.687 0 1 221 42 42 GLY HA3 H 4.125 0 1 222 43 43 GLU H H 8.152 0 1 223 43 43 GLU HA H 4.16 0 1 224 43 43 GLU HB2 H 1.947 0 1 225 43 43 GLU HB3 H 1.947 0 1 226 43 43 GLU HG2 H 2.397 0 1 227 43 43 GLU HG3 H 2.157 0 1 228 44 44 GLY H H 7.853 0 1 229 44 44 GLY HA2 H 4.582 0 1 230 44 44 GLY HA3 H 3.541 0 1 231 45 45 THR H H 8.19 0 1 232 45 45 THR HA H 4.835 0 1 233 45 45 THR HB H 3.982 0 1 234 45 45 THR HG2 H 1.243 0 1 235 46 46 PRO HA H 4.648 0 1 236 46 46 PRO HB2 H 1.904 0 1 237 46 46 PRO HB3 H 2.266 0 1 238 46 46 PRO HD2 H 3.561 0 1 239 46 46 PRO HD3 H 3.975 0 1 240 46 46 PRO HG2 H 2.132 0 1 241 46 46 PRO HG3 H 1.935 0 1 242 47 47 LYS H H 8.357 0 1 243 47 47 LYS HA H 4.451 0 1 244 47 47 LYS HB2 H 1.999 0 1 245 47 47 LYS HB3 H 1.894 0 1 246 47 47 LYS HD2 H 1.697 0 1 247 47 47 LYS HD3 H 1.763 0 1 248 47 47 LYS HE2 H 2.675 0 1 249 47 47 LYS HE3 H 2.727 0 1 250 47 47 LYS HG2 H 1.552 0 1 251 47 47 LYS HG3 H 1.607 0 1 252 48 48 PRO HA H 4.464 0 1 253 48 48 PRO HB2 H 1.898 0 1 254 48 48 PRO HB3 H 2.373 0 1 255 48 48 PRO HD2 H 3.652 0 1 256 48 48 PRO HD3 H 4.064 0 1 257 48 48 PRO HG2 H 2.024 0 1 258 48 48 PRO HG3 H 2.137 0 1 259 49 49 GLN H H 8.579 0 1 260 49 49 GLN HA H 4.227 0 1 261 49 49 GLN HB2 H 1.964 0 1 262 49 49 GLN HB3 H 2.095 0 1 263 49 49 GLN HE21 H 6.859 0 1 264 49 49 GLN HE22 H 7.738 0 1 265 49 49 GLN HG2 H 2.294 0 1 266 49 49 GLN HG3 H 2.337 0 1 267 50 50 SER H H 8.289 0 1 268 50 50 SER HA H 4.369 0 1 269 50 50 SER HB2 H 3.912 0 1 270 50 50 SER HB3 H 3.912 0 1 271 51 51 HIS H H 8.174 0 1 272 51 51 HIS HA H 4.719 0 1 273 51 51 HIS HB2 H 2.985 0 1 274 51 51 HIS HB3 H 3.31 0 1 275 51 51 HIS HD2 H 7.104 0 1 276 51 51 HIS HE1 H 8.242 0 1 277 52 52 ASN H H 8.384 0 1 278 52 52 ASN HA H 4.657 0 1 279 52 52 ASN HB2 H 2.727 0 1 280 52 52 ASN HB3 H 2.594 0 1 281 52 52 ASN HD21 H 7.653 0 1 282 52 52 ASN HD22 H 6.923 0 1 283 53 53 GLN H H 8.102 0 1 284 53 53 GLN HA H 4.66 0 1 285 53 53 GLN HB2 H 1.769 0 1 286 53 53 GLN HB3 H 1.609 0 1 287 53 53 GLN HE21 H 7.569 0 1 288 53 53 GLN HE22 H 6.866 0 1 289 53 53 GLN HG2 H 1.852 0 1 290 53 53 GLN HG3 H 1.852 0 1 291 54 54 GLY H H 8.235 0 1 292 54 54 GLY HA2 H 3.991 0 1 293 54 54 GLY HA3 H 3.836 0 1 294 55 55 ASP H H 8.17 0 1 295 55 55 ASP HA H 4.341 0 1 296 55 55 ASP HB2 H 2.604 0 1 297 55 55 ASP HB3 H 2.53 0 1 298 56 56 PHE H H 7.688 0 1 299 56 56 PHE HA H 4.438 0 1 300 56 56 PHE HB2 H 3.195 0 1 301 56 56 PHE HB3 H 3.007 0 1 302 56 56 PHE HD1 H 7.13 0 1 303 56 56 PHE HD2 H 7.13 0 1 304 56 56 PHE HE1 H 7.25 0 1 305 56 56 PHE HE2 H 7.25 0 1 306 56 56 PHE HZ H 7.2 0 1 307 57 57 GLU H H 8.061 0 1 308 57 57 GLU HA H 4.125 0 1 309 57 57 GLU HB2 H 2.265 0 1 310 57 57 GLU HB3 H 1.932 0 1 311 57 57 GLU HG2 H 2.351 0 1 312 57 57 GLU HG3 H 2.351 0 1 313 58 58 PRO HA H 4.548 0 1 314 58 58 PRO HB2 H 2.361 0 1 315 58 58 PRO HB3 H 1.942 0 1 316 58 58 PRO HD2 H 3.76 0 1 317 58 58 PRO HD3 H 3.641 0 1 318 58 58 PRO HG2 H 2.077 0 1 319 58 58 PRO HG3 H 2.06 0 1 320 59 59 ILE H H 8.248 0 1 321 59 59 ILE HA H 4.476 0 1 322 59 59 ILE HB H 1.839 0 1 323 59 59 ILE HD1 H 0.844 0 1 324 59 59 ILE HG12 H 1.218 0 1 325 59 59 ILE HG13 H 1.534 0 1 326 59 59 ILE HG2 H 0.981 0 1 327 60 60 PRO HA H 4.418 0 1 328 60 60 PRO HB2 H 2.318 0 1 329 60 60 PRO HB3 H 1.847 0 1 330 60 60 PRO HD2 H 3.935 0 1 331 60 60 PRO HD3 H 3.705 0 1 332 60 60 PRO HG2 H 1.955 0 1 333 60 60 PRO HG3 H 2.013 0 1 334 61 61 GLU H H 8.429 0 1 335 61 61 GLU HA H 4.251 0 1 336 61 61 GLU HB2 H 1.951 0 1 337 61 61 GLU HB3 H 1.951 0 1 338 61 61 GLU HG2 H 2.275 0 1 339 61 61 GLU HG3 H 2.047 0 1 340 62 62 ASP H H 8.009 0 1 341 62 62 ASP HA H 4.152 0 1 342 62 62 ASP HB2 H 2.704 0 1 343 62 62 ASP HB3 H 2.605 0 1 344 63 63 ALA H H 8.05 0 1 345 63 63 ALA HA H 4.297 0 1 346 63 63 ALA HB H 1.3 0 1 347 64 64 TYR H H 7.63 0 1 348 64 64 TYR HA H 4.417 0 1 349 64 64 TYR HB2 H 3.115 0 1 350 64 64 TYR HB3 H 2.914 0 1 351 64 64 TYR HD1 H 6.927 0 1 352 64 64 TYR HD2 H 6.927 0 1 353 64 64 TYR HE1 H 6.553 0 1 354 64 64 TYR HE2 H 6.553 0 1 355 65 65 ASP H H 7.928 0 1 356 65 65 ASP HA H 4.138 0 1 357 65 65 ASP HB2 H 2.688 0 1 358 65 65 ASP HB3 H 2.603 0 1 359 66 66 GLU H H 7.826 0 1 360 66 66 GLU HA H 4.122 0 1 361 66 66 GLU HB2 H 2.078 0 1 362 66 66 GLU HB3 H 1.915 0 1 363 66 66 GLU HG2 H 2.207 0 1 364 66 66 GLU HG3 H 2.207 0 1 stop_ save_