data_5066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for the Alpha-domain of Mouse Metallothionein-3 ; _BMRB_accession_number 5066 _BMRB_flat_file_name bmr5066.str _Entry_type original _Submission_date 2001-07-01 _Accession_date 2001-07-02 _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 Oz Gulin . . 2 Zangger Klaus . . 3 Armitage Ian M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 191 "15N chemical shifts" 35 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 ; Three-dimensional Structure and Dynamics of a Brain Specific Growth Inhibitory Factor: Metallothionein-3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11560491 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oz Gulin . . 2 Zangger Klaus . . 3 Armitage Ian M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11433 _Page_last 11441 _Year 2001 _Details . loop_ _Keyword NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Wishart DS, Bigam CG, Yao J, Abildgaard F, Dyson HJ, Oldfield E, Markley JL, Sykes BD. 1H, 13C and 15N chemical shift referencing in biomolecular NMR. J Biomol NMR. 1995 Sep;6(2):135-40. ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D. S.' S. . 2 Bigam 'C. G.' G. . 3 Yao J. . . 4 Abildgaard F. . . 5 Dyson 'H. J.' J. . 6 Oldfield E. . . 7 Markley 'J. L.' L. . 8 Sykes 'B. D.' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_MT-3 _Saveframe_category molecular_system _Mol_system_name metallothionein-3 _Abbreviation_common MT-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label metallothionein-3 $MT-3 'Cadmium (II) ion, I' $CD 'Cadmium (II) ion, II' $CD 'Cadmium (II) ion, III' $CD 'Cadmium (II) ion, IV' $CD 'Cadmium (II) ion, V' $CD 'Cadmium (II) ion, VI' $CD 'Cadmium (II) ion, VII' $CD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'Inhibits survival and neurite formation of cortical neurons in vitro' 'Binds heavy metals, found bound to zinc and copper ions as isolated from brain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MT-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Metallothionein-3 _Abbreviation_common MT-3 _Molecular_mass 7009 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MDPETCPCPTGGSCTCSDKC KCKGCKCTNCKKSCCSCCPA GCEKCAKDCVCKGEEGAKAE AEKCSCCQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PRO 4 GLU 5 THR 6 CYS 7 PRO 8 CYS 9 PRO 10 THR 11 GLY 12 GLY 13 SER 14 CYS 15 THR 16 CYS 17 SER 18 ASP 19 LYS 20 CYS 21 LYS 22 CYS 23 LYS 24 GLY 25 CYS 26 LYS 27 CYS 28 THR 29 ASN 30 CYS 31 LYS 32 LYS 33 SER 34 CYS 35 CYS 36 SER 37 CYS 38 CYS 39 PRO 40 ALA 41 GLY 42 CYS 43 GLU 44 LYS 45 CYS 46 ALA 47 LYS 48 ASP 49 CYS 50 VAL 51 CYS 52 LYS 53 GLY 54 GLU 55 GLU 56 GLY 57 ALA 58 LYS 59 ALA 60 GLU 61 ALA 62 GLU 63 LYS 64 CYS 65 SER 66 CYS 67 CYS 68 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P28184 'Metallothionein-3 (MT-3) (Metallothionein-III) (MT-III) (Growth inhibitory factor) (GIF)' 100.00 68 100.00 100.00 1.34e-25 REF NP_038631 'metallothionein 3 [Mus musculus]' 100.00 68 100.00 100.00 1.34e-25 PRF 2102357B 'neuron growth inhibitory factor' 100.00 68 100.00 100.00 1.34e-25 PIR I67866 'growth inhibitory factor - mouse' 100.00 68 100.00 100.00 1.34e-25 GenBank AAH59725 'Mt3 protein [Mus musculus]' 100.00 68 100.00 100.00 1.34e-25 GenBank AAB31397 'growth inhibitory factor; GIF [Mus sp.]' 100.00 68 100.00 100.00 1.34e-25 GenBank AAA39529 metallothionein-III 100.00 68 100.00 100.00 1.34e-25 DBJ BAE24282 'unnamed protein product [Mus musculus]' 100.00 68 100.00 100.00 1.34e-25 PDB 1JI9 'Solution Structure Of The Alpha-Domain Of Mouse Metallothionein-3' 54.41 37 100.00 100.00 3.11e-09 stop_ save_ ############# # Ligands # ############# save_CD _Saveframe_category ligand _Mol_type non-polymer _Name_common "CD (CADMIUM ION)" _BMRB_code . _PDB_code CD _Molecular_mass 112.411 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 15:41:43 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD CD CD . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MT-3 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $MT-3 'recombinant technology' 'E. coli' Escherichia coli BLR(DE3) plasmid pET3d 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MT-3 . mM 1 3 [U-15N] Tris-HCl 20 mM . . '[U-98% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Task 'peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label $sample_1 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 '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _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 6.5 0.1 n/a temperature 283 0.1 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 _Reference_correction_type _Correction_value _Correction_value_citation_label water H 1 protons ppm 4.94 internal direct . internal . temperature 0.18 $ref_1 water N 15 protons ppm . external indirect . external . . . $ref_1 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 metallothionein-3 _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 . 32 LYS H H 8.45 0.01 1 2 . 32 LYS HA H 4.39 0.01 1 3 . 32 LYS HB2 H 1.78 0.01 2 4 . 32 LYS HB3 H 1.87 0.01 2 5 . 32 LYS HG2 H 1.46 0.01 2 6 . 32 LYS HD2 H 1.67 0.01 2 7 . 32 LYS HD3 H 1.73 0.01 2 8 . 33 SER H H 8.74 0.01 1 9 . 33 SER HA H 4.58 0.01 1 10 . 33 SER HB2 H 3.87 0.01 2 11 . 33 SER HB3 H 4.00 0.01 2 12 . 33 SER N N 115.77 0.01 1 13 . 34 CYS H H 8.29 0.01 1 14 . 34 CYS HA H 4.49 0.01 1 15 . 34 CYS HB2 H 3.10 0.01 2 16 . 34 CYS HB3 H 3.23 0.01 2 17 . 34 CYS N N 124.48 0.01 1 18 . 35 CYS H H 8.39 0.01 1 19 . 35 CYS HA H 5.06 0.01 1 20 . 35 CYS HB2 H 3.43 0.01 2 21 . 35 CYS HB3 H 3.57 0.01 2 22 . 35 CYS N N 119.19 0.01 1 23 . 36 SER H H 8.95 0.01 1 24 . 36 SER HA H 4.37 0.01 1 25 . 36 SER HB2 H 3.83 0.01 2 26 . 36 SER HB3 H 3.93 0.01 2 27 . 36 SER N N 113.71 0.01 1 28 . 37 CYS H H 8.46 0.01 1 29 . 37 CYS HA H 4.44 0.01 1 30 . 37 CYS HB2 H 2.77 0.01 2 31 . 37 CYS HB3 H 3.15 0.01 2 32 . 37 CYS N N 118.07 0.01 1 33 . 38 CYS H H 7.21 0.01 1 34 . 38 CYS HA H 5.12 0.01 1 35 . 38 CYS HB2 H 2.99 0.01 2 36 . 38 CYS HB3 H 3.03 0.01 2 37 . 38 CYS N N 118.56 0.01 1 38 . 39 PRO HA H 4.64 0.01 1 39 . 39 PRO HB2 H 2.27 0.01 2 40 . 39 PRO HB3 H 2.03 0.01 4 41 . 39 PRO HG2 H 2.03 0.01 4 42 . 39 PRO HG3 H 1.90 0.01 2 43 . 39 PRO HD2 H 3.77 0.01 2 44 . 39 PRO HD3 H 3.81 0.01 2 45 . 40 ALA H H 8.82 0.01 1 46 . 40 ALA HA H 4.17 0.01 1 47 . 40 ALA HB H 1.31 0.01 1 48 . 40 ALA N N 123.49 0.01 1 49 . 41 GLY H H 8.75 0.01 1 50 . 41 GLY HA2 H 3.74 0.01 2 51 . 41 GLY HA3 H 3.98 0.01 2 52 . 41 GLY N N 110.22 0.01 1 53 . 42 CYS H H 7.12 0.01 1 54 . 42 CYS HA H 4.07 0.01 1 55 . 42 CYS HB2 H 3.11 0.01 2 56 . 42 CYS HB3 H 3.17 0.01 2 57 . 42 CYS N N 121.68 0.01 1 58 . 43 GLU H H 9.45 0.01 1 59 . 43 GLU HA H 4.05 0.01 1 60 . 43 GLU HB2 H 2.11 0.01 1 61 . 43 GLU HB3 H 2.11 0.01 1 62 . 43 GLU HG2 H 2.34 0.01 2 63 . 43 GLU HG3 H 2.43 0.01 2 64 . 43 GLU N N 132.64 0.01 1 65 . 44 LYS H H 8.39 0.01 1 66 . 44 LYS HA H 4.21 0.01 1 67 . 44 LYS HB2 H 2.02 0.01 1 68 . 44 LYS HB3 H 2.02 0.01 1 69 . 44 LYS HG2 H 1.55 0.01 2 70 . 44 LYS HG3 H 1.64 0.01 2 71 . 44 LYS HD2 H 1.77 0.01 2 72 . 44 LYS HD3 H 1.84 0.01 2 73 . 44 LYS HE2 H 3.02 0.01 1 74 . 44 LYS HE3 H 3.02 0.01 1 75 . 44 LYS N N 122.00 0.01 1 76 . 45 CYS H H 7.54 0.01 1 77 . 45 CYS HA H 4.88 0.01 1 78 . 45 CYS HB2 H 2.63 0.01 2 79 . 45 CYS HB3 H 3.71 0.01 2 80 . 45 CYS N N 118.13 0.01 1 81 . 46 ALA H H 7.06 0.01 1 82 . 46 ALA HA H 4.04 0.01 1 83 . 46 ALA HB H 1.45 0.01 1 84 . 46 ALA N N 120.85 0.01 1 85 . 47 LYS H H 8.31 0.01 1 86 . 47 LYS HA H 4.27 0.01 1 87 . 47 LYS HB2 H 1.75 0.01 2 88 . 47 LYS HB3 H 1.85 0.01 2 89 . 47 LYS HG2 H 1.38 0.01 2 90 . 47 LYS HG3 H 1.46 0.01 2 91 . 47 LYS HD2 H 1.68 0.01 1 92 . 47 LYS HD3 H 1.68 0.01 1 93 . 47 LYS HE2 H 2.99 0.01 1 94 . 47 LYS HE3 H 2.99 0.01 1 95 . 47 LYS N N 117.15 0.01 1 96 . 48 ASP H H 7.61 0.01 1 97 . 48 ASP HA H 4.63 0.01 1 98 . 48 ASP HB2 H 2.47 0.01 2 99 . 48 ASP HB3 H 2.54 0.01 2 100 . 48 ASP N N 117.00 0.01 1 101 . 49 CYS H H 8.46 0.01 1 102 . 49 CYS HA H 4.45 0.01 1 103 . 49 CYS HB2 H 2.85 0.01 2 104 . 49 CYS HB3 H 2.94 0.01 2 105 . 49 CYS N N 122.40 0.01 1 106 . 50 VAL H H 7.58 0.01 1 107 . 50 VAL HA H 4.54 0.01 1 108 . 50 VAL HB H 2.51 0.01 1 109 . 50 VAL HG1 H 0.89 0.01 2 110 . 50 VAL HG2 H 1.06 0.01 2 111 . 50 VAL N N 125.37 0.01 1 112 . 51 CYS H H 8.96 0.01 1 113 . 51 CYS HA H 4.54 0.01 1 114 . 51 CYS HB2 H 2.54 0.01 2 115 . 51 CYS HB3 H 3.14 0.01 2 116 . 51 CYS N N 125.28 0.01 1 117 . 52 LYS H H 7.98 0.01 1 118 . 52 LYS HA H 4.25 0.01 1 119 . 52 LYS HB2 H 1.81 0.01 2 120 . 52 LYS HB3 H 1.87 0.01 2 121 . 52 LYS HG2 H 1.43 0.01 2 122 . 52 LYS HG3 H 1.51 0.01 2 123 . 52 LYS HD2 H 1.69 0.01 1 124 . 52 LYS HD3 H 1.69 0.01 1 125 . 52 LYS HE2 H 3.05 0.01 1 126 . 52 LYS HE3 H 3.05 0.01 1 127 . 52 LYS N N 120.05 0.01 1 128 . 53 GLY H H 8.51 0.01 1 129 . 53 GLY HA2 H 3.89 0.01 2 130 . 53 GLY HA3 H 4.10 0.01 2 131 . 53 GLY N N 109.39 0.01 1 132 . 54 GLU H H 8.38 0.01 1 133 . 54 GLU HA H 4.28 0.01 1 134 . 54 GLU HB2 H 1.97 0.01 2 135 . 54 GLU HB3 H 2.10 0.01 2 136 . 54 GLU HG2 H 2.27 0.01 2 137 . 54 GLU HG3 H 2.36 0.01 2 138 . 54 GLU N N 120.97 0.01 1 139 . 55 GLU H H 8.73 0.01 1 140 . 55 GLU HA H 4.21 0.01 1 141 . 55 GLU HB2 H 2.00 0.01 2 142 . 55 GLU HB3 H 2.09 0.01 2 143 . 55 GLU HG2 H 2.27 0.01 2 144 . 55 GLU HG3 H 2.31 0.01 2 145 . 55 GLU N N 121.93 0.01 1 146 . 56 GLY H H 8.50 0.01 1 147 . 56 GLY HA2 H 3.88 0.01 2 148 . 56 GLY HA3 H 4.00 0.01 2 149 . 56 GLY N N 110.06 0.01 1 150 . 57 ALA H H 8.02 0.01 1 151 . 57 ALA HA H 4.32 0.01 1 152 . 57 ALA HB H 1.40 0.01 1 153 . 57 ALA N N 123.64 0.01 1 154 . 58 LYS H H 8.35 0.01 1 155 . 58 LYS HA H 4.31 0.01 1 156 . 58 LYS HB2 H 1.77 0.01 2 157 . 58 LYS HB3 H 1.86 0.01 2 158 . 58 LYS HG2 H 1.42 0.01 2 159 . 58 LYS HG3 H 1.48 0.01 2 160 . 58 LYS HD2 H 1.67 0.01 1 161 . 58 LYS HD3 H 1.67 0.01 1 162 . 58 LYS HE2 H 2.99 0.01 1 163 . 58 LYS HE3 H 2.99 0.01 1 164 . 58 LYS N N 120.50 0.01 1 165 . 59 ALA H H 8.45 0.01 1 166 . 59 ALA HA H 4.31 0.01 1 167 . 59 ALA HB H 1.39 0.01 1 168 . 59 ALA N N 125.38 0.01 1 169 . 60 GLU H H 8.49 0.01 1 170 . 60 GLU HA H 4.28 0.01 1 171 . 60 GLU HB2 H 1.95 0.01 2 172 . 60 GLU HB3 H 2.09 0.01 2 173 . 60 GLU HG2 H 2.23 0.01 1 174 . 60 GLU HG3 H 2.23 0.01 1 175 . 60 GLU N N 119.54 0.01 1 176 . 61 ALA H H 8.14 0.01 1 177 . 61 ALA HA H 4.27 0.01 1 178 . 61 ALA HB H 1.44 0.01 1 179 . 61 ALA N N 123.82 0.01 1 180 . 62 GLU H H 8.45 0.01 1 181 . 62 GLU HA H 4.18 0.01 1 182 . 62 GLU HB2 H 1.96 0.01 2 183 . 62 GLU HB3 H 2.08 0.01 2 184 . 62 GLU HG2 H 2.25 0.01 2 185 . 62 GLU HG3 H 2.30 0.01 2 186 . 62 GLU N N 118.69 0.01 1 187 . 63 LYS H H 7.78 0.01 1 188 . 63 LYS HA H 4.78 0.01 1 189 . 63 LYS HB2 H 1.87 0.01 1 190 . 63 LYS HB3 H 1.87 0.01 1 191 . 63 LYS HG2 H 1.43 0.01 1 192 . 63 LYS HG3 H 1.43 0.01 1 193 . 63 LYS HD2 H 1.72 0.01 1 194 . 63 LYS HD3 H 1.72 0.01 1 195 . 63 LYS HE2 H 3.00 0.01 1 196 . 63 LYS HE3 H 3.00 0.01 1 197 . 63 LYS N N 118.13 0.01 1 198 . 64 CYS H H 8.17 0.01 1 199 . 64 CYS HA H 5.06 0.01 1 200 . 64 CYS HB2 H 3.51 0.01 2 201 . 64 CYS HB3 H 3.63 0.01 2 202 . 64 CYS N N 120.62 0.01 1 203 . 65 SER H H 9.19 0.01 1 204 . 65 SER HA H 4.52 0.01 1 205 . 65 SER HB2 H 3.89 0.01 2 206 . 65 SER HB3 H 3.96 0.01 2 207 . 65 SER N N 114.11 0.01 1 208 . 66 CYS H H 8.43 0.01 1 209 . 66 CYS HA H 4.61 0.01 1 210 . 66 CYS HB2 H 3.13 0.01 2 211 . 66 CYS HB3 H 3.21 0.01 2 212 . 66 CYS N N 119.04 0.01 1 213 . 67 CYS H H 7.55 0.01 1 214 . 67 CYS HA H 4.76 0.01 1 215 . 67 CYS HB2 H 2.71 0.01 2 216 . 67 CYS HB3 H 3.09 0.01 2 217 . 67 CYS N N 120.67 0.01 1 218 . 68 GLN H H 7.45 0.01 1 219 . 68 GLN HA H 4.14 0.01 1 220 . 68 GLN HB2 H 1.96 0.01 2 221 . 68 GLN HB3 H 2.16 0.01 2 222 . 68 GLN HG2 H 2.36 0.01 1 223 . 68 GLN HG3 H 2.36 0.01 1 224 . 68 GLN HE21 H 6.96 0.01 2 225 . 68 GLN HE22 H 7.72 0.01 2 226 . 68 GLN N N 124.80 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 41 40 stop_ save_