data_5151 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Designed Protein G Core Variants Fold to Native-like Structures: Sequence Selection by ORBIT Tolerates Variation in Backbone Specification ; _BMRB_accession_number 5151 _BMRB_flat_file_name bmr5151.str _Entry_type original _Submission_date 2001-09-13 _Accession_date 2001-09-14 _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 Ross S. A. . 2 Sarisky C. A. . 3 Su A. . . 4 Mayo S. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 310 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-10-17 original author . stop_ _Original_release_date 2001-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Designed Protein G Core Variants Fold to Native-like Structures: Sequence Selection by ORBIT Tolerates Variation in Backbone Specification ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11266631 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ross S. A. . 2 Sarisky C. A. . 3 Su A. . . 4 Mayo S. L. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 450 _Page_last 454 _Year 2001 _Details . loop_ _Keyword 'backbone design' 'core sidechain packing' 'protein design' 'streptococcal protein G' stop_ save_ ################################## # Molecular system description # ################################## save_system_protein_G _Saveframe_category molecular_system _Mol_system_name 'IgG-binding (B1) domain of Streptococcal protein G' _Abbreviation_common 'protein G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'immunoglobulin G binding B1 domain of protein G' $protein_G stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_protein_G _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'IMMUNOGLOBULIN G BINDING PROTEIN G' _Name_variant delta0 _Abbreviation_common 'protein G' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; MTTFKLIINGKTLKGETTTE AVDAATAEKVFKQYANDNGI DGEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 THR 3 2 THR 4 3 PHE 5 4 LYS 6 5 LEU 7 6 ILE 8 7 ILE 9 8 ASN 10 9 GLY 11 10 LYS 12 11 THR 13 12 LEU 14 13 LYS 15 14 GLY 16 15 GLU 17 16 THR 18 17 THR 19 18 THR 20 19 GLU 21 20 ALA 22 21 VAL 23 22 ASP 24 23 ALA 25 24 ALA 26 25 THR 27 26 ALA 28 27 GLU 29 28 LYS 30 29 VAL 31 30 PHE 32 31 LYS 33 32 GLN 34 33 TYR 35 34 ALA 36 35 ASN 37 36 ASP 38 37 ASN 39 38 GLY 40 39 ILE 41 40 ASP 42 41 GLY 43 42 GLU 44 43 TRP 45 44 THR 46 45 TYR 47 46 ASP 48 47 ASP 49 48 ALA 50 49 THR 51 50 LYS 52 51 THR 53 52 PHE 54 53 THR 55 54 VAL 56 55 THR 57 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1FD6 "Delta0: A Computationally Designed Core Variant Of The B1 Domain Of Streptococcal Protein G" 100.00 57 100.00 100.00 1.24e-30 PDB 3U2S "Crystal Structure Of Pg9 Fab In Complex With V1v2 Region From Hiv-1 Strain Zm109" 71.93 124 97.56 97.56 5.58e-18 PDB 4DQO "Crystal Structure Of Pg16 Fab In Complex With V1v2 Region From Hiv-1 Strain Zm109" 71.93 124 97.56 97.56 5.58e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $protein_G 'Streptococcus sp.' 1306 Eubacteria . Streptococcus sp. 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 $protein_G 'recombinant technology' 'E. coli' Escherichia coli . . 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 $protein_G 3 mM . 'sodium phosphate' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $protein_G 3 mM . 'sodium phosphate' 50 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR_1 _Saveframe_category software _Name VNMR _Version 5.2f loop_ _Task collection stop_ _Details 'Varian Associates' save_ save_VNMR_2 _Saveframe_category software _Name VNMR _Version 5.3b loop_ _Task collection stop_ _Details 'Varian Associates' save_ save_VNMR_3 _Saveframe_category software _Name VNMR _Version 6.1b loop_ _Task collection stop_ _Details 'Varian Associates' save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task processing stop_ _Details 'P. Kraulis' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Task refinement 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_E-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.0 0.1 n/a pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio H2O H 1 protons ppm 4.7718 internal direct cylindrical internal parallel 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'immunoglobulin G binding B1 domain of protein G' _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 MET HA H 4.06 0.02 1 2 . 1 MET HB2 H 1.97 0.02 1 3 . 1 MET HB3 H 1.97 0.02 1 4 . 2 THR H H 8.48 0.02 1 5 . 2 THR HA H 4.40 0.02 1 6 . 2 THR HB H 3.93 0.02 1 7 . 2 THR HG2 H 0.52 0.02 1 8 . 3 THR H H 8.35 0.02 1 9 . 3 THR HA H 4.80 0.02 1 10 . 3 THR HB H 3.91 0.02 1 11 . 3 THR HG2 H 1.19 0.02 1 12 . 4 PHE H H 9.40 0.02 1 13 . 4 PHE HA H 5.41 0.02 1 14 . 4 PHE HB2 H 2.87 0.02 1 15 . 4 PHE HB3 H 3.43 0.02 1 16 . 4 PHE HD1 H 7.30 0.02 1 17 . 4 PHE HD2 H 7.30 0.02 1 18 . 4 PHE HE1 H 7.46 0.02 1 19 . 4 PHE HE2 H 7.46 0.02 1 20 . 4 PHE HZ H 7.10 0.02 1 21 . 5 LYS H H 9.01 0.02 1 22 . 5 LYS HA H 5.22 0.02 1 23 . 5 LYS HB2 H 1.87 0.02 1 24 . 5 LYS HB3 H 2.01 0.02 1 25 . 5 LYS HG2 H 1.36 0.02 1 26 . 5 LYS HG3 H 1.46 0.02 1 27 . 5 LYS HD2 H 1.61 0.02 1 28 . 5 LYS HD3 H 1.61 0.02 1 29 . 5 LYS HE2 H 2.76 0.02 1 30 . 5 LYS HE3 H 2.85 0.02 1 31 . 6 LEU H H 8.69 0.02 1 32 . 6 LEU HA H 4.95 0.02 1 33 . 6 LEU HB2 H -1.13 0.02 1 34 . 6 LEU HB3 H 0.81 0.02 1 35 . 6 LEU HD1 H 0.46 0.02 1 36 . 6 LEU HD2 H 0.46 0.02 1 37 . 7 ILE H H 9.14 0.02 1 38 . 7 ILE HA H 4.27 0.02 1 39 . 7 ILE HB H 1.96 0.02 1 40 . 7 ILE HG12 H 0.78 0.02 1 41 . 7 ILE HG13 H 0.78 0.02 1 42 . 7 ILE HG2 H 1.10 0.02 1 43 . 7 ILE HD1 H 1.41 0.02 1 44 . 8 ILE H H 8.68 0.02 1 45 . 8 ILE HA H 4.06 0.02 1 46 . 8 ILE HB H 1.51 0.02 1 47 . 8 ILE HG12 H 1.28 0.02 1 48 . 8 ILE HG13 H 1.28 0.02 1 49 . 8 ILE HG2 H 0.69 0.02 1 50 . 8 ILE HD1 H 0.61 0.02 1 51 . 9 ASN H H 8.96 0.02 1 52 . 9 ASN HA H 5.29 0.02 1 53 . 9 ASN HB2 H 2.53 0.02 1 54 . 9 ASN HB3 H 2.97 0.02 1 55 . 9 ASN HD21 H 6.79 0.02 1 56 . 9 ASN HD22 H 7.13 0.02 1 57 . 10 GLY H H 7.91 0.02 1 58 . 10 GLY HA2 H 4.05 0.02 1 59 . 10 GLY HA3 H 4.42 0.02 1 60 . 11 LYS H H 9.47 0.02 1 61 . 11 LYS HA H 4.07 0.02 1 62 . 11 LYS HB2 H 1.82 0.02 1 63 . 11 LYS HB3 H 1.82 0.02 1 64 . 11 LYS HG2 H 1.47 0.02 1 65 . 11 LYS HG3 H 1.47 0.02 1 66 . 11 LYS HD2 H 1.67 0.02 1 67 . 11 LYS HD3 H 1.67 0.02 1 68 . 11 LYS HE2 H 2.97 0.02 1 69 . 11 LYS HE3 H 2.97 0.02 1 70 . 12 THR H H 8.80 0.02 1 71 . 12 THR HA H 4.36 0.02 1 72 . 12 THR HB H 4.20 0.02 1 73 . 12 THR HG2 H 1.13 0.02 1 74 . 13 LEU H H 7.53 0.02 1 75 . 13 LEU HA H 4.44 0.02 1 76 . 13 LEU HB2 H 1.60 0.02 1 77 . 13 LEU HB3 H 1.60 0.02 1 78 . 13 LEU HG H 1.44 0.02 1 79 . 13 LEU HD1 H 0.80 0.02 1 80 . 13 LEU HD2 H 0.88 0.02 1 81 . 14 LYS H H 8.10 0.02 1 82 . 14 LYS HA H 5.12 0.02 1 83 . 14 LYS HB2 H 1.74 0.02 1 84 . 14 LYS HB3 H 1.74 0.02 1 85 . 14 LYS HG2 H 1.45 0.02 1 86 . 14 LYS HG3 H 1.89 0.02 1 87 . 14 LYS HE2 H 2.92 0.02 1 88 . 14 LYS HE3 H 3.00 0.02 1 89 . 15 GLY H H 8.35 0.02 1 90 . 15 GLY HA2 H 4.11 0.02 1 91 . 15 GLY HA3 H 4.26 0.02 1 92 . 16 GLU H H 8.38 0.02 1 93 . 16 GLU HA H 5.60 0.02 1 94 . 16 GLU HB2 H 1.91 0.02 1 95 . 16 GLU HB3 H 2.02 0.02 1 96 . 16 GLU HG2 H 2.12 0.02 1 97 . 16 GLU HG3 H 2.12 0.02 1 98 . 17 THR H H 8.79 0.02 1 99 . 17 THR HA H 4.74 0.02 1 100 . 17 THR HB H 3.95 0.02 1 101 . 17 THR HG2 H 0.49 0.02 1 102 . 18 THR H H 8.06 0.02 1 103 . 18 THR HA H 5.85 0.02 1 104 . 18 THR HB H 4.30 0.02 1 105 . 18 THR HG2 H 1.18 0.02 1 106 . 19 THR H H 9.06 0.02 1 107 . 19 THR HA H 4.64 0.02 1 108 . 19 THR HB H 3.85 0.02 1 109 . 19 THR HG2 H 0.47 0.02 1 110 . 20 GLU H H 8.04 0.02 1 111 . 20 GLU HA H 5.44 0.02 1 112 . 20 GLU HB2 H 1.85 0.02 1 113 . 20 GLU HB3 H 1.93 0.02 1 114 . 20 GLU HG2 H 2.20 0.02 1 115 . 20 GLU HG3 H 2.20 0.02 1 116 . 21 ALA H H 9.34 0.02 1 117 . 21 ALA HA H 4.93 0.02 1 118 . 21 ALA HB H 1.35 0.02 1 119 . 22 VAL H H 8.81 0.02 1 120 . 22 VAL HA H 4.06 0.02 1 121 . 22 VAL HB H 2.15 0.02 1 122 . 22 VAL HG1 H 1.03 0.02 1 123 . 22 VAL HG2 H 1.03 0.02 1 124 . 23 ASP H H 7.35 0.02 1 125 . 23 ASP HA H 4.74 0.02 1 126 . 23 ASP HB2 H 3.00 0.02 1 127 . 23 ASP HB3 H 3.08 0.02 1 128 . 24 ALA H H 8.67 0.02 1 129 . 24 ALA HA H 3.12 0.02 1 130 . 24 ALA HB H 1.16 0.02 1 131 . 25 ALA H H 8.09 0.02 1 132 . 25 ALA HA H 3.94 0.02 1 133 . 25 ALA HB H 1.29 0.02 1 134 . 26 THR H H 8.18 0.02 1 135 . 26 THR HA H 3.69 0.02 1 136 . 26 THR HB H 4.02 0.02 1 137 . 26 THR HG2 H 1.22 0.02 1 138 . 27 ALA H H 7.21 0.02 1 139 . 27 ALA HA H 3.06 0.02 1 140 . 27 ALA HB H 0.37 0.02 1 141 . 28 GLU H H 8.35 0.02 1 142 . 28 GLU HA H 2.61 0.02 1 143 . 28 GLU HB2 H 1.81 0.02 1 144 . 28 GLU HB3 H 1.81 0.02 1 145 . 28 GLU HG2 H 1.62 0.02 1 146 . 28 GLU HG3 H 1.62 0.02 1 147 . 29 LYS H H 6.88 0.02 1 148 . 29 LYS HA H 3.70 0.02 1 149 . 29 LYS HB2 H 1.82 0.02 1 150 . 29 LYS HB3 H 1.82 0.02 1 151 . 29 LYS HG2 H 1.31 0.02 1 152 . 29 LYS HG3 H 1.31 0.02 1 153 . 29 LYS HD2 H 1.52 0.02 1 154 . 29 LYS HD3 H 1.59 0.02 1 155 . 29 LYS HE2 H 2.88 0.02 1 156 . 29 LYS HE3 H 2.88 0.02 1 157 . 30 VAL H H 7.35 0.02 1 158 . 30 VAL HA H 3.57 0.02 1 159 . 30 VAL HB H 1.71 0.02 1 160 . 30 VAL HG1 H 0.76 0.02 1 161 . 30 VAL HG2 H 0.88 0.02 1 162 . 31 PHE H H 8.52 0.02 1 163 . 31 PHE HA H 4.75 0.02 1 164 . 31 PHE HB2 H 2.78 0.02 1 165 . 31 PHE HB3 H 3.34 0.02 1 166 . 31 PHE HD1 H 6.53 0.02 1 167 . 31 PHE HD2 H 6.53 0.02 1 168 . 31 PHE HE1 H 7.06 0.02 1 169 . 31 PHE HE2 H 7.06 0.02 1 170 . 31 PHE HZ H 7.18 0.02 1 171 . 32 LYS H H 9.04 0.02 1 172 . 32 LYS HA H 4.08 0.02 1 173 . 32 LYS HB2 H 1.51 0.02 1 174 . 32 LYS HB3 H 1.64 0.02 1 175 . 32 LYS HG2 H 0.38 0.02 1 176 . 32 LYS HG3 H 0.74 0.02 1 177 . 32 LYS HD2 H 0.99 0.02 1 178 . 32 LYS HD3 H 1.05 0.02 1 179 . 33 GLN H H 7.60 0.02 1 180 . 33 GLN HA H 4.03 0.02 1 181 . 33 GLN HB2 H 2.22 0.02 1 182 . 33 GLN HB3 H 2.22 0.02 1 183 . 33 GLN HG2 H 2.42 0.02 1 184 . 33 GLN HG3 H 2.42 0.02 1 185 . 33 GLN HE21 H 6.87 0.02 1 186 . 33 GLN HE22 H 7.89 0.02 1 187 . 34 TYR H H 8.25 0.02 1 188 . 34 TYR HA H 4.25 0.02 1 189 . 34 TYR HB2 H 3.29 0.02 1 190 . 34 TYR HB3 H 3.37 0.02 1 191 . 34 TYR HD1 H 6.96 0.02 1 192 . 34 TYR HD2 H 6.96 0.02 1 193 . 34 TYR HE1 H 6.68 0.02 1 194 . 34 TYR HE2 H 6.68 0.02 1 195 . 35 ALA H H 9.13 0.02 1 196 . 35 ALA HA H 3.86 0.02 1 197 . 35 ALA HB H 1.85 0.02 1 198 . 36 ASN H H 8.40 0.02 1 199 . 36 ASN HA H 4.46 0.02 1 200 . 36 ASN HB2 H 2.93 0.02 1 201 . 36 ASN HB3 H 2.93 0.02 1 202 . 36 ASN HD21 H 6.92 0.02 1 203 . 36 ASN HD22 H 7.58 0.02 1 204 . 37 ASP H H 8.85 0.02 1 205 . 37 ASP HA H 4.36 0.02 1 206 . 37 ASP HB2 H 2.56 0.02 1 207 . 37 ASP HB3 H 2.69 0.02 1 208 . 38 ASN H H 7.39 0.02 1 209 . 38 ASN HA H 4.62 0.02 1 210 . 38 ASN HB2 H 2.08 0.02 1 211 . 38 ASN HB3 H 2.67 0.02 1 212 . 38 ASN HD21 H 6.39 0.02 1 213 . 38 ASN HD22 H 6.61 0.02 1 214 . 39 GLY H H 7.79 0.02 1 215 . 39 GLY HA2 H 3.91 0.02 1 216 . 39 GLY HA3 H 3.91 0.02 1 217 . 40 ILE H H 8.17 0.02 1 218 . 40 ILE HA H 4.21 0.02 1 219 . 40 ILE HB H 1.68 0.02 1 220 . 40 ILE HG12 H 1.09 0.02 1 221 . 40 ILE HG13 H 1.09 0.02 1 222 . 40 ILE HG2 H 0.62 0.02 1 223 . 40 ILE HD1 H 0.71 0.02 1 224 . 41 ASP H H 8.82 0.02 1 225 . 41 ASP HA H 4.94 0.02 1 226 . 41 ASP HB2 H 2.55 0.02 1 227 . 41 ASP HB3 H 2.76 0.02 1 228 . 42 GLY H H 7.99 0.02 1 229 . 42 GLY HA2 H 3.55 0.02 1 230 . 42 GLY HA3 H 4.33 0.02 1 231 . 43 GLU H H 8.22 0.02 1 232 . 43 GLU HA H 4.73 0.02 1 233 . 43 GLU HB2 H 1.95 0.02 1 234 . 43 GLU HB3 H 2.06 0.02 1 235 . 43 GLU HG2 H 2.25 0.02 1 236 . 43 GLU HG3 H 2.36 0.02 1 237 . 44 TRP H H 9.30 0.02 1 238 . 44 TRP HA H 5.38 0.02 1 239 . 44 TRP HB2 H 3.13 0.02 1 240 . 44 TRP HB3 H 3.34 0.02 1 241 . 44 TRP HD1 H 7.50 0.02 1 242 . 44 TRP HE1 H 10.43 0.02 1 243 . 44 TRP HE3 H 7.58 0.02 1 244 . 44 TRP HZ2 H 7.27 0.02 1 245 . 44 TRP HZ3 H 6.61 0.02 1 246 . 44 TRP HH2 H 6.73 0.02 1 247 . 45 THR H H 9.26 0.02 1 248 . 45 THR HA H 4.85 0.02 1 249 . 45 THR HB H 4.23 0.02 1 250 . 45 THR HG2 H 1.19 0.02 1 251 . 46 TYR H H 8.53 0.02 1 252 . 46 TYR HA H 4.97 0.02 1 253 . 46 TYR HB2 H 2.48 0.02 1 254 . 46 TYR HB3 H 2.87 0.02 1 255 . 47 ASP H H 7.68 0.02 1 256 . 47 ASP HA H 4.56 0.02 1 257 . 47 ASP HB2 H 2.26 0.02 1 258 . 47 ASP HB3 H 2.59 0.02 1 259 . 48 ASP H H 8.55 0.02 1 260 . 48 ASP HA H 4.16 0.02 1 261 . 48 ASP HB2 H 2.50 0.02 1 262 . 48 ASP HB3 H 2.83 0.02 1 263 . 49 ALA H H 8.29 0.02 1 264 . 49 ALA HA H 4.09 0.02 1 265 . 49 ALA HB H 1.49 0.02 1 266 . 50 THR H H 6.99 0.02 1 267 . 50 THR HA H 4.38 0.02 1 268 . 50 THR HG2 H 1.07 0.02 1 269 . 51 LYS H H 7.84 0.02 1 270 . 51 LYS HA H 4.20 0.02 1 271 . 51 LYS HB2 H 2.10 0.02 1 272 . 51 LYS HB3 H 2.10 0.02 1 273 . 51 LYS HG2 H 1.82 0.02 1 274 . 51 LYS HG3 H 1.82 0.02 1 275 . 51 LYS HD2 H 1.16 0.02 1 276 . 51 LYS HD3 H 1.34 0.02 1 277 . 51 LYS HE2 H 2.87 0.02 1 278 . 51 LYS HE3 H 3.00 0.02 1 279 . 52 THR H H 7.45 0.02 1 280 . 52 THR HA H 5.51 0.02 1 281 . 52 THR HB H 3.77 0.02 1 282 . 52 THR HG2 H 1.01 0.02 1 283 . 53 PHE H H 10.43 0.02 1 284 . 53 PHE HA H 5.68 0.02 1 285 . 53 PHE HB2 H 3.21 0.02 1 286 . 53 PHE HB3 H 3.25 0.02 1 287 . 53 PHE HD1 H 7.77 0.02 1 288 . 53 PHE HD2 H 7.77 0.02 1 289 . 53 PHE HE1 H 7.10 0.02 1 290 . 53 PHE HE2 H 7.10 0.02 1 291 . 53 PHE HZ H 6.95 0.02 1 292 . 54 THR H H 9.09 0.02 1 293 . 54 THR HA H 5.24 0.02 1 294 . 54 THR HB H 3.81 0.02 1 295 . 54 THR HG2 H 0.95 0.02 1 296 . 55 VAL H H 8.33 0.02 1 297 . 55 VAL HA H 4.50 0.02 1 298 . 55 VAL HB H -0.32 0.02 1 299 . 55 VAL HG1 H 0.39 0.02 1 300 . 55 VAL HG2 H 0.39 0.02 1 301 . 56 THR H H 8.40 0.02 1 302 . 56 THR HA H 4.73 0.02 1 303 . 56 THR HB H 3.86 0.02 1 304 . 56 THR HG2 H 1.25 0.02 1 305 . 57 GLU H H 7.87 0.02 1 306 . 57 GLU HA H 4.27 0.02 1 307 . 57 GLU HB2 H 1.95 0.02 1 308 . 57 GLU HB3 H 2.17 0.02 1 309 . 57 GLU HG2 H 2.28 0.02 1 310 . 57 GLU HG3 H 2.28 0.02 1 stop_ save_