data_5875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of the dimeric mutant of GB1 ; _BMRB_accession_number 5875 _BMRB_flat_file_name bmr5875.str _Entry_type original _Submission_date 2003-07-18 _Accession_date 2003-07-18 _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 Byeon In-Ja L. . 2 Louis John M. . 3 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 294 "13C chemical shifts" 175 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-05 original author . stop_ _Original_release_date 2003-12-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Protein Contortionist: Core Mutations of GB1 that Induce Dimerization and Domain Swapping ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22879646 _PubMed_ID 14516749 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byeon In-Ja L. . 2 Louis John M. . 3 Gronenborn Angela M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 333 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 141 _Page_last 152 _Year 2003 _Details . loop_ _Keyword 'core mutants' domain-swapping GB1 'NMR structure' oligomerization stop_ save_ ################################## # Molecular system description # ################################## save_system_GB1 _Saveframe_category molecular_system _Mol_system_name 'The B1 Domain of Streptococcal Protein G' _Abbreviation_common GB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GB1 subunit A' $GB1_monomer 'GB1 subunit B' $GB1_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'GB1 subunit A' 1 'GB1 subunit B' stop_ loop_ _Biological_function 'Immunoglobulin Binding Protein G' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GB1_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Immunoglobulin Binding domain 1 of Protein G' _Name_variant T228Q/L231V/F256V/Y259F/A260F _Abbreviation_common GB1 _Molecular_mass 6220.8 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKVILNGKTLKGETTTEA VDAATAEKVVKQFFNDNGVD GEWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 TYR 4 LYS 5 VAL 6 ILE 7 LEU 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 GLU 20 ALA 21 VAL 22 ASP 23 ALA 24 ALA 25 THR 26 ALA 27 GLU 28 LYS 29 VAL 30 VAL 31 LYS 32 GLN 33 PHE 34 PHE 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP 41 GLY 42 GLU 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 BMRB 5654 pG 100.00 56 98.21 98.21 4.49e-29 PDB 1MPE "Ensemble Of 20 Structures Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 98.21 98.21 4.49e-29 PDB 1MVK "X-ray Structure Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 98.21 98.21 4.49e-29 PDB 1Q10 "Ensemble Of 40 Structures Of The Dimeric Mutant Of The B1 Domain Of Streptococcal Protein G" 100.00 56 100.00 100.00 3.44e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GB1_monomer 'Streptococcus sp. (Lancefield Group G)' 1306 Eubacteria . Streptococcus 'Streptococcus sp. (Lancefield Group G)' 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 $GB1_monomer 'recombinant technology' . . . . . 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 $GB1_monomer 1.7 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.2 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC/HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label . save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_H(CCO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH-TOCSY' _Sample_label . save_ save_3D_C(CCO)NH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CCO)NH-TOCSY' _Sample_label . save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_HACAHB-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB-COSY' _Sample_label . save_ save_2D_13C'-{13CG}_spin-echo_difference_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C'-{13CG} spin-echo difference' _Sample_label . save_ save_2D_15N-{13C'}_spin-echo_difference_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{13C'} spin-echo difference' _Sample_label . save_ save_2D_13C'-{13CG}_spin-echo_difference_arom_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C'-{13CG} spin-echo difference arom' _Sample_label . save_ save_2D_15N-{13C'}_spin-echo_difference_arom_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{13C'} spin-echo difference arom' _Sample_label . save_ save_2D_[13C-13C]_long-range_correlation_experiment_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C-13C] long-range correlation experiment' _Sample_label . save_ save_3D_15N-edited_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _Sample_label . save_ save_3D_15N-edited_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CCO)NH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C'-{13CG} spin-echo difference' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{13C'} spin-echo difference' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C'-{13CG} spin-echo difference arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-{13C'} spin-echo difference arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [13C-13C] long-range correlation experiment' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a 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 C 13 protons ppm 0.0 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.780 internal direct . . . 1.0 H2O N 15 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'GB1 subunit A' _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 CA C 54.6325 0.2 1 2 . 1 MET HA H 4.1617 0.02 1 3 . 1 MET CB C 32.4489 0.2 1 4 . 1 MET HB3 H 2.2144 0.02 2 5 . 1 MET CG C 30.7102 0.2 1 6 . 1 MET HG3 H 2.1593 0.02 2 7 . 1 MET CE C 16.3500 0.2 1 8 . 1 MET HE H 2.1100 0.02 1 9 . 1 MET HB2 H 2.0680 0.02 2 10 . 1 MET HG2 H 2.4302 0.02 2 11 . 2 GLN H H 8.2137 0.02 1 12 . 2 GLN N N 122.4064 0.2 1 13 . 2 GLN CA C 55.8717 0.2 1 14 . 2 GLN HA H 4.8907 0.02 1 15 . 2 GLN CB C 30.4319 0.2 1 16 . 2 GLN HB3 H 1.9028 0.02 2 17 . 2 GLN CG C 34.9280 0.2 1 18 . 2 GLN HG3 H 2.1043 0.02 2 19 . 2 GLN NE2 N 111.6900 0.2 1 20 . 2 GLN HE21 H 6.8660 0.02 2 21 . 2 GLN HE22 H 7.8407 0.02 2 22 . 2 GLN HB2 H 1.9799 0.02 2 23 . 2 GLN HG2 H 2.3329 0.02 2 24 . 3 TYR H H 9.0682 0.02 1 25 . 3 TYR N N 123.7074 0.2 1 26 . 3 TYR CA C 57.6536 0.2 1 27 . 3 TYR HA H 5.1474 0.02 1 28 . 3 TYR CB C 42.0135 0.2 1 29 . 3 TYR HB3 H 2.6390 0.02 2 30 . 3 TYR HB2 H 3.0297 0.02 2 31 . 3 TYR CD1 C 133.5 0.2 1 32 . 3 TYR HD1 H 7.0200 0.02 1 33 . 3 TYR CE1 C 117.8 0.2 1 34 . 3 TYR HE1 H 6.8840 0.02 1 35 . 4 LYS H H 8.6725 0.02 1 36 . 4 LYS N N 122.1187 0.2 1 37 . 4 LYS CA C 54.7510 0.2 1 38 . 4 LYS HA H 5.3461 0.02 1 39 . 4 LYS CB C 35.3469 0.2 1 40 . 4 LYS CG C 25.4398 0.2 1 41 . 4 LYS HG3 H 1.5530 0.02 2 42 . 4 LYS CD C 29.0839 0.2 1 43 . 4 LYS CE C 41.8662 0.2 1 44 . 4 LYS HB2 H 1.9772 0.02 1 45 . 4 LYS HG2 H 1.4900 0.02 2 46 . 4 LYS HD2 H 1.6940 0.02 2 47 . 4 LYS HE2 H 2.9220 0.02 2 48 . 5 VAL H H 9.2710 0.02 1 49 . 5 VAL N N 123.9405 0.2 1 50 . 5 VAL CA C 61.1945 0.2 1 51 . 5 VAL HA H 4.9758 0.02 1 52 . 5 VAL CB C 32.9465 0.2 1 53 . 5 VAL HB H 2.0960 0.02 1 54 . 5 VAL CG1 C 20.6800 0.2 2 55 . 5 VAL HG1 H 0.8493 0.02 2 56 . 5 VAL CG2 C 21.4500 0.2 2 57 . 5 VAL HG2 H 0.4014 0.02 2 58 . 6 ILE H H 9.4648 0.02 1 59 . 6 ILE N N 128.6638 0.2 1 60 . 6 ILE CA C 60.4361 0.2 1 61 . 6 ILE HA H 4.4300 0.02 1 62 . 6 ILE CB C 38.3201 0.2 1 63 . 6 ILE HB H 2.1100 0.02 1 64 . 6 ILE CG2 C 17.3127 0.2 1 65 . 6 ILE HG2 H 0.9670 0.02 1 66 . 6 ILE CG1 C 27.6495 0.2 1 67 . 6 ILE HG13 H 1.3124 0.02 2 68 . 6 ILE CD1 C 12.3800 0.2 1 69 . 6 ILE HD1 H 0.8770 0.02 1 70 . 6 ILE HG12 H 1.5640 0.02 2 71 . 7 LEU H H 8.5222 0.02 1 72 . 7 LEU N N 126.0900 0.2 1 73 . 7 LEU CA C 53.7996 0.2 1 74 . 7 LEU HA H 4.7000 0.02 1 75 . 7 LEU CB C 40.6369 0.2 1 76 . 7 LEU HB2 H 1.4367 0.02 2 77 . 7 LEU HB3 H 1.0340 0.02 2 78 . 7 LEU CG C 27.6816 0.2 1 79 . 7 LEU CD1 C 25.1000 0.2 2 80 . 7 LEU HD1 H 0.7660 0.02 2 81 . 7 LEU CD2 C 24.4535 0.2 2 82 . 7 LEU HD2 H 0.7600 0.02 2 83 . 7 LEU HG H 1.5530 0.02 1 84 . 8 ASN H H 9.1020 0.02 1 85 . 8 ASN N N 124.7681 0.2 1 86 . 8 ASN CA C 51.8525 0.2 1 87 . 8 ASN HA H 5.2868 0.02 1 88 . 8 ASN CB C 39.3208 0.2 1 89 . 8 ASN HB2 H 2.9940 0.02 2 90 . 8 ASN HB3 H 2.5652 0.02 2 91 . 8 ASN ND2 N 111.2200 0.2 1 92 . 8 ASN HD21 H 6.8400 0.02 2 93 . 8 ASN HD22 H 7.3500 0.02 2 94 . 9 GLY H H 7.9571 0.02 1 95 . 9 GLY N N 108.8629 0.2 1 96 . 9 GLY CA C 44.7170 0.2 1 97 . 9 GLY HA3 H 3.8266 0.02 2 98 . 9 GLY HA2 H 4.8061 0.02 2 99 . 10 LYS H H 9.3120 0.02 1 100 . 10 LYS N N 120.6371 0.2 1 101 . 10 LYS CA C 59.3335 0.2 1 102 . 10 LYS HA H 4.1467 0.02 1 103 . 10 LYS CB C 32.6304 0.2 1 104 . 10 LYS CG C 25.5373 0.2 1 105 . 10 LYS HG3 H 1.5640 0.02 2 106 . 10 LYS CD C 29.0050 0.2 1 107 . 10 LYS CE C 42.1650 0.2 1 108 . 10 LYS HB2 H 1.8873 0.02 2 109 . 10 LYS HG2 H 1.5070 0.02 2 110 . 10 LYS HD2 H 1.7062 0.02 2 111 . 10 LYS HE2 H 3.0053 0.02 2 112 . 11 THR H H 8.9280 0.02 1 113 . 11 THR N N 108.1700 0.2 1 114 . 11 THR CA C 61.0945 0.2 1 115 . 11 THR HA H 4.4850 0.02 1 116 . 11 THR CB C 69.5289 0.2 1 117 . 11 THR HB H 4.4160 0.02 1 118 . 11 THR HG1 H 4.7850 0.02 1 119 . 11 THR CG2 C 22.2084 0.2 1 120 . 11 THR HG2 H 1.1731 0.02 1 121 . 12 LEU H H 7.0855 0.02 1 122 . 12 LEU N N 122.3313 0.2 1 123 . 12 LEU CA C 54.4617 0.2 1 124 . 12 LEU HA H 5.0068 0.02 1 125 . 12 LEU CB C 44.7693 0.2 1 126 . 12 LEU CG C 26.1302 0.2 1 127 . 12 LEU CD1 C 26.4967 0.2 2 128 . 12 LEU HD1 H 0.1310 0.02 2 129 . 12 LEU CD2 C 24.6300 0.2 2 130 . 12 LEU HD2 H 0.1190 0.02 2 131 . 12 LEU HG H 1.1600 0.02 1 132 . 12 LEU HB2 H 1.1500 0.02 1 133 . 13 LYS H H 8.2640 0.02 1 134 . 13 LYS N N 120.3738 0.2 1 135 . 13 LYS CA C 54.0333 0.2 1 136 . 13 LYS HA H 5.1176 0.02 1 137 . 13 LYS CB C 36.4188 0.2 1 138 . 13 LYS HB2 H 1.7814 0.02 2 139 . 13 LYS HB3 H 1.9250 0.02 2 140 . 13 LYS CG C 24.5222 0.2 1 141 . 13 LYS CD C 29.0987 0.2 1 142 . 13 LYS HD3 H 1.8360 0.02 1 143 . 13 LYS CE C 42.3544 0.2 1 144 . 13 LYS HE3 H 3.0330 0.02 2 145 . 13 LYS HG2 H 1.4454 0.02 2 146 . 13 LYS HD2 H 1.7290 0.02 1 147 . 13 LYS HE2 H 2.9340 0.02 2 148 . 14 GLY H H 8.6539 0.02 1 149 . 14 GLY N N 108.4520 0.2 1 150 . 14 GLY CA C 46.6008 0.2 1 151 . 14 GLY HA2 H 4.6004 0.02 2 152 . 15 GLU H H 8.5285 0.02 1 153 . 15 GLU N N 119.3863 0.2 1 154 . 15 GLU CA C 55.6912 0.2 1 155 . 15 GLU HA H 5.4956 0.02 1 156 . 15 GLU CB C 33.4709 0.2 1 157 . 15 GLU HB2 H 2.1396 0.02 2 158 . 15 GLU HB3 H 2.0859 0.02 2 159 . 15 GLU CG C 36.0648 0.2 1 160 . 15 GLU HG2 H 2.2520 0.02 2 161 . 16 THR H H 9.0531 0.02 1 162 . 16 THR N N 116.3954 0.2 1 163 . 16 THR CA C 60.6303 0.2 1 164 . 16 THR HA H 5.3919 0.02 1 165 . 16 THR CB C 72.3807 0.2 1 166 . 16 THR HB H 3.8790 0.02 1 167 . 16 THR HG1 H 2.6950 0.02 1 168 . 16 THR CG2 C 22.0305 0.2 1 169 . 16 THR HG2 H 0.9257 0.02 1 170 . 17 THR H H 9.2726 0.02 1 171 . 17 THR N N 115.6911 0.2 1 172 . 17 THR CA C 60.7031 0.2 1 173 . 17 THR HA H 5.4605 0.02 1 174 . 17 THR CB C 71.7139 0.2 1 175 . 17 THR HB H 4.0611 0.02 1 176 . 17 THR CG2 C 21.5865 0.2 1 177 . 17 THR HG2 H 1.1855 0.02 1 178 . 18 THR H H 8.8949 0.02 1 179 . 18 THR N N 117.5122 0.2 1 180 . 18 THR CA C 60.3163 0.2 1 181 . 18 THR HA H 5.0148 0.02 1 182 . 18 THR CB C 71.0378 0.2 1 183 . 18 THR HB H 3.7825 0.02 1 184 . 18 THR HG1 H 4.6220 0.02 1 185 . 18 THR CG2 C 19.0174 0.2 1 186 . 18 THR HG2 H 1.0071 0.02 1 187 . 19 GLU H H 7.9231 0.02 1 188 . 19 GLU N N 127.0458 0.2 1 189 . 19 GLU CA C 54.5657 0.2 1 190 . 19 GLU HA H 5.2654 0.02 1 191 . 19 GLU CB C 31.0611 0.2 1 192 . 19 GLU HB2 H 1.9360 0.02 2 193 . 19 GLU CG C 35.7593 0.2 1 194 . 19 GLU HG3 H 2.2650 0.02 2 195 . 19 GLU HG2 H 2.0610 0.02 2 196 . 20 ALA H H 9.3006 0.02 1 197 . 20 ALA N N 126.3437 0.2 1 198 . 20 ALA CA C 51.2749 0.2 1 199 . 20 ALA HA H 4.8700 0.02 1 200 . 20 ALA CB C 23.6474 0.2 1 201 . 20 ALA HB H 1.4660 0.02 1 202 . 21 VAL H H 8.4761 0.02 1 203 . 21 VAL N N 114.9366 0.2 1 204 . 21 VAL CA C 63.8046 0.2 1 205 . 21 VAL HA H 4.0986 0.02 1 206 . 21 VAL CB C 32.0450 0.2 1 207 . 21 VAL HB H 2.1950 0.02 1 208 . 21 VAL CG1 C 20.6600 0.2 2 209 . 21 VAL HG1 H 1.0200 0.02 2 210 . 21 VAL CG2 C 19.7100 0.2 2 211 . 21 VAL HG2 H 1.0060 0.02 2 212 . 22 ASP H H 7.3339 0.02 1 213 . 22 ASP N N 114.7224 0.2 1 214 . 22 ASP CA C 52.5220 0.2 1 215 . 22 ASP HA H 4.8046 0.02 1 216 . 22 ASP CB C 41.8333 0.2 1 217 . 22 ASP HB2 H 3.0087 0.02 2 218 . 23 ALA H H 8.1183 0.02 1 219 . 23 ALA N N 121.6519 0.2 1 220 . 23 ALA CA C 54.7281 0.2 1 221 . 23 ALA HA H 3.0370 0.02 1 222 . 23 ALA CB C 17.5438 0.2 1 223 . 23 ALA HB H 0.8980 0.02 1 224 . 24 ALA H H 8.1328 0.02 1 225 . 24 ALA N N 120.1690 0.2 1 226 . 24 ALA CA C 54.7899 0.2 1 227 . 24 ALA HA H 3.9910 0.02 1 228 . 24 ALA CB C 18.0378 0.2 1 229 . 24 ALA HB H 1.2810 0.02 1 230 . 25 THR H H 8.4462 0.02 1 231 . 25 THR N N 115.7892 0.2 1 232 . 25 THR CA C 67.0360 0.2 1 233 . 25 THR HA H 3.7059 0.02 1 234 . 25 THR CB C 67.7000 0.2 1 235 . 25 THR HB H 4.0240 0.02 1 236 . 25 THR CG2 C 21.5729 0.2 1 237 . 25 THR HG2 H 1.2758 0.02 1 238 . 26 ALA H H 7.6400 0.02 1 239 . 26 ALA N N 123.5422 0.2 1 240 . 26 ALA CA C 55.3100 0.2 1 241 . 26 ALA HA H 3.5900 0.02 1 242 . 26 ALA CB C 18.4377 0.2 1 243 . 26 ALA HB H 0.9550 0.02 1 244 . 27 GLU H H 7.6667 0.02 1 245 . 27 GLU N N 115.2124 0.2 1 246 . 27 GLU CA C 59.0941 0.2 1 247 . 27 GLU HA H 2.9529 0.02 1 248 . 27 GLU CB C 28.7118 0.2 1 249 . 27 GLU CG C 34.2000 0.2 1 250 . 27 GLU HG3 H 1.0970 0.02 2 251 . 27 GLU HB2 H 1.5870 0.02 2 252 . 27 GLU HG2 H 1.3155 0.02 2 253 . 28 LYS H H 7.1864 0.02 1 254 . 28 LYS N N 116.8282 0.2 1 255 . 28 LYS CA C 59.5916 0.2 1 256 . 28 LYS HA H 3.6453 0.02 1 257 . 28 LYS CB C 32.5466 0.2 1 258 . 28 LYS CG C 24.8569 0.2 1 259 . 28 LYS HG3 H 1.2890 0.02 2 260 . 28 LYS CD C 29.3618 0.2 1 261 . 28 LYS CE C 42.0126 0.2 1 262 . 28 LYS HB2 H 1.8295 0.02 2 263 . 28 LYS HG2 H 1.2833 0.02 2 264 . 28 LYS HD2 H 1.5810 0.02 2 265 . 28 LYS HE2 H 2.8686 0.02 2 266 . 29 VAL H H 8.4383 0.02 1 267 . 29 VAL N N 119.1251 0.2 1 268 . 29 VAL CA C 65.9955 0.2 1 269 . 29 VAL HA H 3.6640 0.02 1 270 . 29 VAL CB C 31.7429 0.2 1 271 . 29 VAL HB H 2.1099 0.02 1 272 . 29 VAL CG1 C 20.9500 0.2 2 273 . 29 VAL HG1 H 0.8770 0.02 2 274 . 29 VAL CG2 C 22.4800 0.2 2 275 . 29 VAL HG2 H 1.0480 0.02 2 276 . 30 VAL H H 7.9981 0.02 1 277 . 30 VAL N N 121.5242 0.2 1 278 . 30 VAL CA C 66.6542 0.2 1 279 . 30 VAL HA H 3.2967 0.02 1 280 . 30 VAL CB C 30.8499 0.2 1 281 . 30 VAL HB H 1.8570 0.02 1 282 . 30 VAL CG1 C 22.5420 0.2 2 283 . 30 VAL HG1 H 0.8400 0.02 2 284 . 30 VAL CG2 C 22.9800 0.2 2 285 . 30 VAL HG2 H 0.4200 0.02 2 286 . 31 LYS H H 8.1288 0.02 1 287 . 31 LYS N N 118.5449 0.2 1 288 . 31 LYS CA C 61.7460 0.2 1 289 . 31 LYS HA H 3.6676 0.02 1 290 . 31 LYS CB C 32.5930 0.2 1 291 . 31 LYS CG C 28.2400 0.2 1 292 . 31 LYS HG3 H 0.9380 0.02 2 293 . 31 LYS CD C 29.8400 0.2 1 294 . 31 LYS HD3 H 1.1710 0.02 2 295 . 31 LYS CE C 41.1221 0.2 1 296 . 31 LYS HE3 H 1.8470 0.02 2 297 . 31 LYS HB2 H 1.5860 0.02 2 298 . 31 LYS HG2 H 0.9760 0.02 2 299 . 31 LYS HD2 H 0.9600 0.02 2 300 . 31 LYS HE2 H 1.1650 0.02 2 301 . 32 GLN H H 8.0803 0.02 1 302 . 32 GLN N N 117.8373 0.2 1 303 . 32 GLN CA C 58.7702 0.2 1 304 . 32 GLN HA H 3.9033 0.02 1 305 . 32 GLN CB C 28.1442 0.2 1 306 . 32 GLN HB3 H 2.0943 0.02 2 307 . 32 GLN CG C 33.4732 0.2 1 308 . 32 GLN HG3 H 2.3540 0.02 2 309 . 32 GLN NE2 N 114.2990 0.2 1 310 . 32 GLN HE21 H 6.8350 0.02 2 311 . 32 GLN HE22 H 7.9730 0.02 2 312 . 32 GLN HB2 H 2.1710 0.02 2 313 . 32 GLN HG2 H 2.4500 0.02 2 314 . 33 PHE H H 7.8383 0.02 1 315 . 33 PHE N N 120.4218 0.2 1 316 . 33 PHE CA C 61.3986 0.2 1 317 . 33 PHE HA H 4.2700 0.02 1 318 . 33 PHE CB C 39.0248 0.2 1 319 . 33 PHE HB2 H 3.1770 0.02 2 320 . 33 PHE HB3 H 3.0360 0.02 2 321 . 33 PHE CD1 C 132.56 0.2 2 322 . 33 PHE CE1 C 130.64 0.2 2 323 . 33 PHE CZ C 128.85 0.2 1 324 . 33 PHE HZ H 6.8727 0.02 1 325 . 33 PHE HD1 H 6.9770 0.02 1 326 . 33 PHE HE1 H 6.9570 0.2 1 327 . 34 PHE H H 8.6363 0.02 1 328 . 34 PHE N N 119.8191 0.2 1 329 . 34 PHE CA C 58.1859 0.2 1 330 . 34 PHE HA H 3.9650 0.02 1 331 . 34 PHE CB C 36.6219 0.2 1 332 . 34 PHE HB2 H 3.4160 0.02 2 333 . 34 PHE HB3 H 3.4600 0.02 2 334 . 34 PHE HZ H 6.8700 0.02 1 335 . 34 PHE CD1 C 129.4 0.2 1 336 . 34 PHE HD1 H 6.8400 0.02 1 337 . 34 PHE HE1 H 6.9100 0.2 1 338 . 35 ASN H H 8.3303 0.02 1 339 . 35 ASN N N 116.4094 0.2 1 340 . 35 ASN CA C 56.7730 0.2 1 341 . 35 ASN HA H 4.4330 0.02 1 342 . 35 ASN CB C 39.8472 0.2 1 343 . 35 ASN HB2 H 2.7640 0.02 2 344 . 35 ASN HB3 H 2.8640 0.02 2 345 . 35 ASN ND2 N 113.1780 0.2 1 346 . 35 ASN HD21 H 7.5640 0.02 2 347 . 35 ASN HD22 H 6.8540 0.02 2 348 . 36 ASP H H 8.7485 0.02 1 349 . 36 ASP N N 117.7265 0.2 1 350 . 36 ASP CA C 56.4910 0.2 1 351 . 36 ASP HA H 4.4288 0.02 1 352 . 36 ASP CB C 40.4741 0.2 1 353 . 36 ASP HB2 H 2.6208 0.02 2 354 . 37 ASN H H 7.7200 0.02 1 355 . 37 ASN N N 114.1840 0.2 1 356 . 37 ASN CA C 54.5283 0.2 1 357 . 37 ASN HA H 4.7864 0.02 1 358 . 37 ASN CB C 39.5700 0.2 1 359 . 37 ASN HB2 H 2.4430 0.02 2 360 . 37 ASN HB3 H 1.7480 0.02 2 361 . 37 ASN ND2 N 114.0000 0.2 1 362 . 37 ASN HD21 H 6.3600 0.02 2 363 . 37 ASN HD22 H 6.7340 0.02 2 364 . 38 GLY H H 7.9550 0.02 1 365 . 38 GLY N N 106.7370 0.2 1 366 . 38 GLY CA C 46.5288 0.2 1 367 . 38 GLY HA3 H 3.9612 0.02 2 368 . 38 GLY HA2 H 4.1740 0.02 2 369 . 39 VAL H H 7.8180 0.02 1 370 . 39 VAL N N 118.4043 0.2 1 371 . 39 VAL CA C 64.2326 0.2 1 372 . 39 VAL HA H 3.9290 0.02 1 373 . 39 VAL CB C 32.5607 0.2 1 374 . 39 VAL HB H 2.2008 0.02 1 375 . 39 VAL CG1 C 21.3200 0.2 2 376 . 39 VAL HG1 H 0.9380 0.02 2 377 . 39 VAL CG2 C 20.9400 0.2 2 378 . 39 VAL HG2 H 1.0140 0.02 2 379 . 40 ASP H H 8.0676 0.02 1 380 . 40 ASP N N 118.5166 0.2 1 381 . 40 ASP CA C 54.6088 0.2 1 382 . 40 ASP HA H 4.6761 0.02 1 383 . 40 ASP CB C 41.0099 0.2 1 384 . 40 ASP HB2 H 2.8064 0.02 2 385 . 40 ASP HB3 H 2.6075 0.02 2 386 . 41 GLY H H 7.6131 0.02 1 387 . 41 GLY N N 107.0975 0.2 1 388 . 41 GLY CA C 45.0060 0.2 1 389 . 41 GLY HA3 H 4.1390 0.02 2 390 . 41 GLY HA2 H 4.0530 0.02 2 391 . 42 GLU H H 8.7412 0.02 1 392 . 42 GLU N N 122.1924 0.2 1 393 . 42 GLU CA C 55.6336 0.2 1 394 . 42 GLU HA H 4.5663 0.02 1 395 . 42 GLU CB C 29.8783 0.2 1 396 . 42 GLU HB2 H 2.1480 0.02 2 397 . 42 GLU HB3 H 2.0030 0.02 2 398 . 42 GLU CG C 35.7186 0.2 1 399 . 42 GLU HG3 H 2.2360 0.02 2 400 . 42 GLU HG2 H 2.3270 0.02 2 401 . 43 TRP H H 8.8487 0.02 1 402 . 43 TRP N N 127.7410 0.2 1 403 . 43 TRP CA C 55.5955 0.2 1 404 . 43 TRP HA H 5.2975 0.02 1 405 . 43 TRP CB C 30.5899 0.2 1 406 . 43 TRP HB2 H 3.2525 0.02 2 407 . 43 TRP HD1 H 7.1120 0.02 1 408 . 43 TRP NE1 N 128.0000 0.2 1 409 . 43 TRP HE1 H 10.1100 0.02 1 410 . 43 TRP HE3 H 7.0210 0.02 1 411 . 43 TRP HZ2 H 7.2980 0.02 1 412 . 43 TRP HZ3 H 6.0610 0.02 1 413 . 43 TRP HH2 H 6.5010 0.02 1 414 . 44 THR H H 8.8459 0.02 1 415 . 44 THR N N 116.6020 0.2 1 416 . 44 THR CA C 62.0905 0.2 1 417 . 44 THR HA H 4.7181 0.02 1 418 . 44 THR CB C 70.5025 0.2 1 419 . 44 THR HB H 4.3009 0.02 1 420 . 44 THR CG2 C 22.0369 0.2 1 421 . 44 THR HG2 H 1.3086 0.02 1 422 . 45 TYR H H 8.8528 0.02 1 423 . 45 TYR N N 124.0573 0.2 1 424 . 45 TYR CA C 57.1610 0.2 1 425 . 45 TYR HA H 4.9420 0.02 1 426 . 45 TYR CB C 41.7920 0.2 1 427 . 45 TYR HB2 H 2.9913 0.02 2 428 . 45 TYR HB3 H 2.6108 0.02 2 429 . 45 TYR CE1 C 117.45 0.2 1 430 . 45 TYR HD1 H 6.3100 0.02 1 431 . 46 ASP H H 7.6426 0.02 1 432 . 46 ASP N N 128.2256 0.2 1 433 . 46 ASP CA C 51.9086 0.2 1 434 . 46 ASP HA H 4.5859 0.02 1 435 . 46 ASP CB C 43.0939 0.2 1 436 . 46 ASP HB2 H 2.6198 0.02 2 437 . 46 ASP HB3 H 2.2655 0.02 2 438 . 47 ASP H H 8.5817 0.02 1 439 . 47 ASP N N 124.6094 0.2 1 440 . 47 ASP CA C 56.3057 0.2 1 441 . 47 ASP HA H 4.1500 0.02 1 442 . 47 ASP CB C 42.1665 0.2 1 443 . 47 ASP HB2 H 2.8403 0.02 2 444 . 47 ASP HB3 H 2.5303 0.02 2 445 . 48 ALA H H 8.3268 0.02 1 446 . 48 ALA N N 119.5493 0.2 1 447 . 48 ALA CA C 55.0867 0.2 1 448 . 48 ALA HA H 4.1100 0.02 1 449 . 48 ALA CB C 18.4487 0.2 1 450 . 48 ALA HB H 1.5020 0.02 1 451 . 49 THR H H 7.0003 0.02 1 452 . 49 THR N N 102.8466 0.2 1 453 . 49 THR CA C 60.4545 0.2 1 454 . 49 THR HA H 4.3981 0.02 1 455 . 49 THR CB C 70.0770 0.2 1 456 . 49 THR HB H 4.4120 0.02 1 457 . 49 THR CG2 C 21.3263 0.2 1 458 . 49 THR HG2 H 1.0825 0.02 1 459 . 50 LYS H H 7.8543 0.02 1 460 . 50 LYS N N 123.3235 0.2 1 461 . 50 LYS CA C 56.4800 0.2 1 462 . 50 LYS HA H 4.1970 0.02 1 463 . 50 LYS CB C 29.1832 0.2 1 464 . 50 LYS HB2 H 1.9910 0.02 2 465 . 50 LYS HB3 H 2.0850 0.02 2 466 . 50 LYS CG C 24.5176 0.2 1 467 . 50 LYS HG3 H 1.2800 0.02 2 468 . 50 LYS CD C 28.6700 0.2 1 469 . 50 LYS HD3 H 1.4700 0.02 2 470 . 50 LYS CE C 42.8700 0.2 1 471 . 50 LYS HE3 H 3.1100 0.02 2 472 . 50 LYS HG2 H 1.4270 0.02 2 473 . 50 LYS HD2 H 1.7800 0.02 2 474 . 50 LYS HE2 H 2.9800 0.02 2 475 . 51 THR H H 7.3062 0.02 1 476 . 51 THR N N 110.6459 0.2 1 477 . 51 THR CA C 61.8523 0.2 1 478 . 51 THR HA H 5.6016 0.02 1 479 . 51 THR CB C 72.5259 0.2 1 480 . 51 THR HB H 3.7957 0.02 1 481 . 51 THR HG1 H 4.4210 0.02 1 482 . 51 THR CG2 C 21.2009 0.2 1 483 . 51 THR HG2 H 1.0698 0.02 1 484 . 52 PHE H H 10.2436 0.02 1 485 . 52 PHE N N 129.0896 0.2 1 486 . 52 PHE CA C 56.8768 0.2 1 487 . 52 PHE HA H 5.9130 0.02 1 488 . 52 PHE CB C 43.0099 0.2 1 489 . 52 PHE HB2 H 3.1700 0.02 2 490 . 52 PHE HB3 H 3.2400 0.02 2 491 . 52 PHE HZ H 7.0000 0.02 1 492 . 52 PHE CD1 C 132.4 0.2 1 493 . 52 PHE HD1 H 7.5300 0.02 1 494 . 52 PHE CE1 C 131.4 0.2 1 495 . 52 PHE HE1 H 7.0600 0.2 1 496 . 53 THR H H 9.1022 0.02 1 497 . 53 THR N N 117.0785 0.2 1 498 . 53 THR CA C 62.6793 0.2 1 499 . 53 THR HA H 4.9828 0.02 1 500 . 53 THR CB C 70.3964 0.2 1 501 . 53 THR HB H 3.8709 0.02 1 502 . 53 THR CG2 C 21.2014 0.2 1 503 . 53 THR HG2 H 1.0949 0.02 1 504 . 54 VAL H H 8.8604 0.02 1 505 . 54 VAL N N 128.8547 0.2 1 506 . 54 VAL CA C 61.0400 0.2 1 507 . 54 VAL HA H 4.1887 0.02 1 508 . 54 VAL CB C 32.5379 0.2 1 509 . 54 VAL HB H 1.7200 0.02 1 510 . 54 VAL CG1 C 21.2558 0.2 2 511 . 54 VAL HG1 H 0.5310 0.02 2 512 . 54 VAL CG2 C 18.5310 0.2 2 513 . 54 VAL HG2 H -0.5566 0.02 2 514 . 55 THR H H 8.4126 0.02 1 515 . 55 THR N N 122.1127 0.2 1 516 . 55 THR CA C 60.9894 0.2 1 517 . 55 THR HA H 5.0876 0.02 1 518 . 55 THR CB C 70.8313 0.2 1 519 . 55 THR HB H 4.0900 0.02 1 520 . 55 THR CG2 C 21.6276 0.2 1 521 . 55 THR HG2 H 1.2781 0.02 1 522 . 56 GLU H H 7.9692 0.02 1 523 . 56 GLU N N 129.5426 0.2 1 524 . 56 GLU CA C 57.8450 0.2 1 525 . 56 GLU HA H 4.2390 0.02 1 526 . 56 GLU CB C 32.3133 0.2 1 527 . 56 GLU HB2 H 2.2020 0.02 2 528 . 56 GLU HB3 H 2.0640 0.02 2 529 . 56 GLU CG C 36.6900 0.2 1 530 . 56 GLU HG2 H 2.4060 0.02 1 stop_ save_