data_4811 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for Apo-Recombinant Bovine alpha-Lactalbumin ; _BMRB_accession_number 4811 _BMRB_flat_file_name bmr4811.str _Entry_type original _Submission_date 2000-08-17 _Accession_date 2000-08-17 _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 Wijesinha-Bettoni Ramani T. . 2 Dobson Christopher M. . 3 Redfield Christina . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 217 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-13 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4332 . stop_ _Original_release_date 2000-11-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Comparison of the Structural and Dynamical Properties of Holo and Apo bovine Alpha-lactalbumin by NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21172998 _PubMed_ID 11273708 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wijesinha-Bettoni Ramani T. . 2 Dobson Christopher M. . 3 Redfield Christina . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 307 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 885 _Page_last 898 _Year 2001 _Details . loop_ _Keyword 'apo bovine alpha-lactalbumin' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Live, D.H., Davis, D.G., Agosta, W.C. and Cowburn, D. J. (1984) J.Am. Chem. Soc. Vol 106, 1939-1941. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_apo-BLA _Saveframe_category molecular_system _Mol_system_name 'apo bovine alpha-lactalbumin' _Abbreviation_common 'apo alpha-LA, apo-BLA' _Enzyme_commission_number 2.4.1.22 loop_ _Mol_system_component_name _Mol_label apo-BLA $apo-BLA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apo-BLA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'apo bovine alpha-lactalbumin' _Name_variant M90V _Abbreviation_common 'apo alpha-LA, apo-BLA' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MEQLTKCEVFRELKDLKGYG GVSLPEWVCTTFHTSGYDTE AIVQNNDSTEYGLFQINNKI WCKNDQDPHSSNICNISCDK FKDDDLTDDIVCVKKILDKV GINYWLAHKALCSEKLDQWL CEKL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1X MET 2 1 GLU 3 2 GLN 4 3 LEU 5 4 THR 6 5 LYS 7 6 CYS 8 7 GLU 9 8 VAL 10 9 PHE 11 10 ARG 12 11 GLU 13 12 LEU 14 13 LYS 15 14 ASP 16 15 LEU 17 16 LYS 18 17 GLY 19 18 TYR 20 19 GLY 21 20 GLY 22 21 VAL 23 22 SER 24 23 LEU 25 24 PRO 26 25 GLU 27 26 TRP 28 27 VAL 29 28 CYS 30 29 THR 31 30 THR 32 31 PHE 33 32 HIS 34 33 THR 35 34 SER 36 35 GLY 37 36 TYR 38 37 ASP 39 38 THR 40 39 GLU 41 40 ALA 42 41 ILE 43 42 VAL 44 43 GLN 45 44 ASN 46 45 ASN 47 46 ASP 48 47 SER 49 48 THR 50 49 GLU 51 50 TYR 52 51 GLY 53 52 LEU 54 53 PHE 55 54 GLN 56 55 ILE 57 56 ASN 58 57 ASN 59 58 LYS 60 59 ILE 61 60 TRP 62 61 CYS 63 62 LYS 64 63 ASN 65 64 ASP 66 65 GLN 67 66 ASP 68 67 PRO 69 68 HIS 70 69 SER 71 70 SER 72 71 ASN 73 72 ILE 74 73 CYS 75 74 ASN 76 75 ILE 77 76 SER 78 77 CYS 79 78 ASP 80 79 LYS 81 80 PHE 82 81 LYS 83 82 ASP 84 83 ASP 85 84 ASP 86 85 LEU 87 86 THR 88 87 ASP 89 88 ASP 90 89 ILE 91 90 VAL 92 91 CYS 93 92 VAL 94 93 LYS 95 94 LYS 96 95 ILE 97 96 LEU 98 97 ASP 99 98 LYS 100 99 VAL 101 100 GLY 102 101 ILE 103 102 ASN 104 103 TYR 105 104 TRP 106 105 LEU 107 106 ALA 108 107 HIS 109 108 LYS 110 109 ALA 111 110 LEU 112 111 CYS 113 112 SER 114 113 GLU 115 114 LYS 116 115 LEU 117 116 ASP 118 117 GLN 119 118 TRP 120 119 LEU 121 120 CYS 122 121 GLU 123 122 LYS 124 123 LEU 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 BMRB 4332 'bovine alpha-lactalbumin' 100.00 124 99.19 99.19 9.41e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $apo-BLA bovine 9909 Eukaryota Metazoa Bos Primigenius milk 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 $apo-BLA 'recombinant technology' 'E. coli' Escherichia coli . plasmid pet3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_apo-bla_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $apo-BLA 2.0 mM [U-15N] EDTA 15 mM . NaCl 0.5 M . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2.30 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model . _Field_strength 750 _Details ; Home-built. The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega data acquisition software and home-built probe. ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $apo-bla_15N_sample save_ save_3D_1H-15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $apo-bla_15N_sample save_ save_2D_1H_pre-TOCSY_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H pre-TOCSY COSY' _Sample_label $apo-bla_15N_sample save_ ####################### # Sample conditions # ####################### save_Ca2+_free_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 . M pH 7.1 0.1 n/a temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details ; The chemical shift of water at 20C has previously been determined with respect to dioxane at 3.743ppm. 15N chemical shifts were referenced using the method of Live et al. ; 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 water H 1 protons ppm 4.80 internal direct . internal . . $ref_1 TMS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329144 . 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_apo-bla_backbone1 _Saveframe_category assigned_chemical_shifts _Details ; The amides of Glu1, Asn45 and Glu121 exchange too rapidly with solvent at this pH to give observable cross peaks in the spectra. Also, as in the holo protein, Leu105 and Ala109, situated in the D-helix, cannot be assigned, presumably as they are broadened beyond detection. In addition for the apo protein, the resonance of Asp87, which is one of the ligand-binding residues, could not be identified. ; loop_ _Sample_label $apo-bla_15N_sample stop_ _Sample_conditions_label $Ca2+_free_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name apo-BLA _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 . 3 GLN H H 8.48 0.01 1 2 . 3 GLN HA H 4.54 0.01 1 3 . 3 GLN N N 121.91 0.01 1 4 . 4 LEU H H 8.28 0.01 1 5 . 4 LEU HA H 4.54 0.01 1 6 . 4 LEU N N 123.80 0.01 1 7 . 5 THR H H 8.19 0.01 1 8 . 5 THR HA H 4.63 0.01 1 9 . 5 THR N N 109.04 0.01 1 10 . 6 LYS H H 8.85 0.01 1 11 . 6 LYS HA H 3.69 0.01 1 12 . 6 LYS N N 120.38 0.01 1 13 . 7 CYS H H 8.58 0.01 1 14 . 7 CYS HA H 4.63 0.01 1 15 . 7 CYS N N 113.21 0.01 1 16 . 8 GLU H H 7.75 0.01 1 17 . 8 GLU HA H 4.07 0.01 1 18 . 8 GLU N N 121.80 0.01 1 19 . 9 VAL H H 8.21 0.01 1 20 . 9 VAL HA H 3.09 0.01 1 21 . 9 VAL N N 120.79 0.01 1 22 . 10 PHE H H 8.04 0.01 1 23 . 10 PHE HA H 3.56 0.01 1 24 . 10 PHE N N 117.83 0.01 1 25 . 11 ARG H H 7.30 0.01 1 26 . 11 ARG HA H 4.11 0.01 1 27 . 11 ARG N N 114.74 0.01 1 28 . 12 GLU H H 8.55 0.01 1 29 . 12 GLU HA H 4.07 0.01 1 30 . 12 GLU N N 117.65 0.01 1 31 . 13 LEU H H 7.88 0.01 1 32 . 13 LEU HA H 4.20 0.01 1 33 . 13 LEU N N 116.33 0.01 1 34 . 14 LYS H H 6.94 0.01 1 35 . 14 LYS HA H 3.86 0.01 1 36 . 14 LYS N N 119.43 0.01 1 37 . 15 ASP H H 9.30 0.01 1 38 . 15 ASP HA H 4.50 0.01 1 39 . 15 ASP N N 118.66 0.01 1 40 . 16 LEU H H 8.36 0.01 1 41 . 16 LEU HA H 4.11 0.01 1 42 . 16 LEU N N 116.98 0.01 1 43 . 17 LYS H H 7.76 0.01 1 44 . 17 LYS HA H 3.64 0.01 1 45 . 17 LYS N N 122.35 0.01 1 46 . 18 GLY H H 8.67 0.01 1 47 . 18 GLY HA2 H 3.47 0.01 2 48 . 18 GLY HA3 H 4.20 0.01 2 49 . 18 GLY N N 118.42 0.01 1 50 . 19 TYR H H 8.37 0.01 1 51 . 19 TYR HA H 4.16 0.01 1 52 . 19 TYR N N 127.24 0.01 1 53 . 20 GLY H H 8.92 0.01 1 54 . 20 GLY N N 117.87 0.01 1 55 . 21 GLY H H 8.04 0.01 1 56 . 21 GLY HA2 H 3.64 0.01 2 57 . 21 GLY HA3 H 4.11 0.01 2 58 . 21 GLY N N 105.18 0.01 1 59 . 22 VAL H H 7.11 0.01 1 60 . 22 VAL HA H 3.73 0.01 1 61 . 22 VAL N N 122.79 0.01 1 62 . 23 SER H H 8.16 0.01 1 63 . 23 SER HA H 4.63 0.01 1 64 . 23 SER N N 122.55 0.01 1 65 . 24 LEU H H 9.65 0.01 1 66 . 24 LEU N N 120.05 0.01 1 67 . 26 GLU H H 7.03 0.01 1 68 . 26 GLU HA H 3.77 0.01 1 69 . 26 GLU N N 112.73 0.01 1 70 . 27 TRP H H 8.22 0.01 1 71 . 27 TRP HA H 4.59 0.01 1 72 . 27 TRP N N 123.46 0.01 1 73 . 28 VAL H H 8.91 0.01 1 74 . 28 VAL HA H 3.47 0.01 1 75 . 28 VAL N N 123.49 0.01 1 76 . 29 CYS H H 7.61 0.01 1 77 . 29 CYS N N 120.40 0.01 1 78 . 30 THR H H 8.40 0.01 1 79 . 30 THR N N 117.79 0.01 1 80 . 31 THR H H 8.81 0.01 1 81 . 31 THR N N 114.21 0.01 1 82 . 32 PHE H H 7.76 0.01 1 83 . 32 PHE N N 125.43 0.01 1 84 . 33 HIS H H 7.55 0.01 1 85 . 33 HIS HA H 4.07 0.01 1 86 . 33 HIS N N 116.79 0.01 1 87 . 34 THR H H 7.85 0.01 1 88 . 34 THR HA H 4.16 0.01 1 89 . 34 THR N N 116.07 0.01 1 90 . 35 SER H H 8.24 0.01 1 91 . 35 SER HA H 4.59 0.01 1 92 . 35 SER N N 111.10 0.01 1 93 . 36 GLY H H 7.99 0.01 1 94 . 36 GLY HA2 H 3.56 0.01 2 95 . 36 GLY HA3 H 3.17 0.01 2 96 . 36 GLY N N 116.43 0.01 1 97 . 37 TYR H H 7.02 0.01 1 98 . 37 TYR HA H 3.90 0.01 1 99 . 37 TYR N N 105.87 0.01 1 100 . 38 ASP H H 7.19 0.01 1 101 . 38 ASP HA H 4.84 0.01 1 102 . 38 ASP N N 118.64 0.01 1 103 . 39 THR H H 7.76 0.01 1 104 . 39 THR HA H 3.98 0.01 1 105 . 39 THR N N 115.27 0.01 1 106 . 40 GLU H H 8.26 0.01 1 107 . 40 GLU HA H 4.59 0.01 1 108 . 40 GLU N N 115.68 0.01 1 109 . 41 ALA H H 6.88 0.01 1 110 . 41 ALA HA H 3.94 0.01 1 111 . 41 ALA N N 122.59 0.01 1 112 . 42 ILE H H 8.06 0.01 1 113 . 42 ILE HA H 4.24 0.01 1 114 . 42 ILE N N 121.61 0.01 1 115 . 43 VAL H H 8.63 0.01 1 116 . 43 VAL HA H 4.24 0.01 1 117 . 43 VAL N N 128.43 0.01 1 118 . 44 GLN H H 8.83 0.01 1 119 . 44 GLN HA H 4.76 0.01 1 120 . 44 GLN N N 127.27 0.01 1 121 . 45 ASN H H 8.83 0.01 1 122 . 45 ASN HA H 5.01 0.01 1 123 . 45 ASN N N 124.35 0.01 1 124 . 47 ASP H H 8.62 0.01 1 125 . 47 ASP N N 117.79 0.01 1 126 . 48 SER H H 7.82 0.01 1 127 . 48 SER HA H 4.89 0.01 1 128 . 48 SER N N 113.52 0.01 1 129 . 49 THR H H 8.58 0.01 1 130 . 49 THR HA H 5.01 0.01 1 131 . 49 THR N N 118.62 0.01 1 132 . 50 GLU H H 8.87 0.01 1 133 . 50 GLU HA H 4.63 0.01 1 134 . 50 GLU N N 124.83 0.01 1 135 . 51 TYR H H 8.42 0.01 1 136 . 51 TYR N N 117.62 0.01 1 137 . 52 GLY H H 9.56 0.01 1 138 . 52 GLY N N 110.81 0.01 1 139 . 53 LEU H H 10.44 0.01 1 140 . 53 LEU N N 123.65 0.01 1 141 . 54 PHE H H 9.56 0.01 1 142 . 54 PHE N N 110.81 0.01 1 143 . 55 GLN H H 8.07 0.01 1 144 . 55 GLN HA H 3.64 0.01 1 145 . 55 GLN N N 116.84 0.01 1 146 . 56 ILE H H 8.22 0.01 1 147 . 56 ILE HA H 3.64 0.01 1 148 . 56 ILE N N 125.03 0.01 1 149 . 57 ASN H H 7.47 0.01 1 150 . 57 ASN HA H 5.87 0.01 1 151 . 57 ASN N N 125.47 0.01 1 152 . 58 ASN H H 8.48 0.01 1 153 . 58 ASN HA H 5.35 0.01 1 154 . 58 ASN N N 118.42 0.01 1 155 . 59 LYS H H 8.84 0.01 1 156 . 59 LYS HA H 4.33 0.01 1 157 . 59 LYS N N 119.76 0.01 1 158 . 60 ILE H H 7.74 0.01 1 159 . 60 ILE HA H 4.24 0.01 1 160 . 60 ILE N N 112.29 0.01 1 161 . 61 TRP H H 6.53 0.01 1 162 . 61 TRP HA H 4.54 0.01 1 163 . 61 TRP N N 118.30 0.01 1 164 . 62 CYS H H 8.18 0.01 1 165 . 62 CYS HA H 5.87 0.01 1 166 . 62 CYS N N 112.81 0.01 1 167 . 63 LYS H H 8.29 0.01 1 168 . 63 LYS HA H 4.97 0.01 1 169 . 63 LYS N N 122.78 0.01 1 170 . 64 ASN H H 8.67 0.01 1 171 . 64 ASN N N 128.31 0.01 1 172 . 65 ASP H H 8.21 0.01 1 173 . 65 ASP HA H 4.37 0.01 1 174 . 65 ASP N N 114.65 0.01 1 175 . 66 GLN H H 7.98 0.01 1 176 . 66 GLN HA H 4.16 0.01 1 177 . 66 GLN N N 119.03 0.01 1 178 . 67 ASP H H 7.88 0.01 1 179 . 67 ASP HA H 5.36 0.01 1 180 . 67 ASP N N 113.63 0.01 1 181 . 69 HIS H H 7.72 0.01 1 182 . 69 HIS HA H 3.34 0.01 1 183 . 69 HIS N N 115.95 0.01 1 184 . 70 SER H H 6.99 0.01 1 185 . 70 SER HA H 4.37 0.01 1 186 . 70 SER N N 113.09 0.01 1 187 . 71 SER H H 8.15 0.01 1 188 . 71 SER N N 122.07 0.01 1 189 . 72 ASN H H 8.02 0.01 1 190 . 72 ASN HA H 3.60 0.01 1 191 . 72 ASN N N 116.96 0.01 1 192 . 73 ILE H H 8.85 0.01 1 193 . 73 ILE HA H 3.60 0.01 1 194 . 73 ILE N N 120.38 0.01 1 195 . 74 CYS H H 9.62 0.01 1 196 . 74 CYS HA H 4.24 0.01 1 197 . 74 CYS N N 113.38 0.01 1 198 . 75 ASN H H 8.08 0.01 1 199 . 75 ASN HA H 4.16 0.01 1 200 . 75 ASN N N 121.12 0.01 1 201 . 76 ILE H H 9.32 0.01 1 202 . 76 ILE HA H 4.33 0.01 1 203 . 76 ILE N N 120.78 0.01 1 204 . 77 SER H H 7.86 0.01 1 205 . 77 SER HA H 4.97 0.01 1 206 . 77 SER N N 120.55 0.01 1 207 . 78 CYS H H 8.58 0.01 1 208 . 78 CYS HA H 4.97 0.01 1 209 . 78 CYS N N 124.74 0.01 1 210 . 79 ASP H H 8.13 0.01 1 211 . 79 ASP HA H 3.99 0.01 1 212 . 79 ASP N N 113.83 0.01 1 213 . 80 LYS H H 7.75 0.01 1 214 . 80 LYS HA H 3.99 0.01 1 215 . 80 LYS N N 121.38 0.01 1 216 . 81 PHE H H 7.56 0.01 1 217 . 81 PHE HA H 5.31 0.01 1 218 . 81 PHE N N 116.34 0.01 1 219 . 82 LYS H H 7.20 0.01 1 220 . 82 LYS N N 114.50 0.01 1 221 . 83 ASP H H 7.81 0.01 1 222 . 83 ASP HA H 4.80 0.01 1 223 . 83 ASP N N 120.48 0.01 1 224 . 84 ASP H H 8.40 0.01 1 225 . 84 ASP HA H 4.41 0.01 1 226 . 84 ASP N N 116.46 0.01 1 227 . 85 ASP H H 8.12 0.01 1 228 . 85 ASP HA H 4.89 0.01 1 229 . 85 ASP N N 118.95 0.01 1 230 . 86 LEU H H 8.70 0.01 1 231 . 86 LEU N N 124.79 0.01 1 232 . 87 THR H H 8.40 0.01 1 233 . 87 THR HA H 3.69 0.01 1 234 . 87 THR N N 115.41 0.01 1 235 . 89 ASP H H 9.44 0.01 1 236 . 89 ASP HA H 3.81 0.01 1 237 . 89 ASP N N 119.67 0.01 1 238 . 90 ILE H H 8.49 0.01 1 239 . 90 ILE HA H 2.79 0.01 1 240 . 90 ILE N N 116.84 0.01 1 241 . 91 VAL H H 7.65 0.01 1 242 . 91 VAL HA H 3.34 0.01 1 243 . 91 VAL N N 118.65 0.01 1 244 . 92 CYS H H 7.66 0.01 1 245 . 92 CYS N N 117.20 0.01 1 246 . 93 VAL H H 8.96 0.01 1 247 . 93 VAL HA H 3.04 0.01 1 248 . 93 VAL N N 121.78 0.01 1 249 . 94 LYS H H 7.75 0.01 1 250 . 94 LYS HA H 3.47 0.01 1 251 . 94 LYS N N 117.17 0.01 1 252 . 95 LYS H H 7.05 0.01 1 253 . 95 LYS HA H 4.11 0.01 1 254 . 95 LYS N N 117.59 0.01 1 255 . 96 ILE H H 8.15 0.01 1 256 . 96 ILE HA H 3.04 0.01 1 257 . 96 ILE N N 121.79 0.01 1 258 . 97 LEU H H 9.17 0.01 1 259 . 97 LEU HA H 3.77 0.01 1 260 . 97 LEU N N 121.48 0.01 1 261 . 98 ASP H H 8.47 0.01 1 262 . 98 ASP HA H 4.41 0.01 1 263 . 98 ASP N N 118.24 0.01 1 264 . 99 LYS H H 7.99 0.01 1 265 . 99 LYS HA H 4.50 0.01 1 266 . 99 LYS N N 118.31 0.01 1 267 . 100 VAL H H 8.94 0.01 1 268 . 100 VAL HA H 4.50 0.01 1 269 . 100 VAL N N 114.45 0.01 1 270 . 101 GLY H H 8.24 0.01 1 271 . 101 GLY HA2 H 4.67 0.01 2 272 . 101 GLY HA3 H 4.24 0.01 2 273 . 101 GLY N N 110.28 0.01 1 274 . 102 ILE H H 8.33 0.01 1 275 . 102 ILE HA H 4.37 0.01 1 276 . 102 ILE N N 117.37 0.01 1 277 . 103 ASN H H 8.28 0.01 1 278 . 103 ASN HA H 4.54 0.01 1 279 . 103 ASN N N 116.20 0.01 1 280 . 104 TYR H H 7.53 0.01 1 281 . 104 TYR HA H 3.81 0.01 1 282 . 104 TYR N N 120.16 0.01 1 283 . 105 TRP H H 8.27 0.01 1 284 . 105 TRP HA H 4.33 0.01 1 285 . 105 TRP N N 117.56 0.01 1 286 . 107 ALA H H 8.67 0.01 1 287 . 107 ALA HA H 4.03 0.01 1 288 . 107 ALA N N 115.88 0.01 1 289 . 108 HIS H H 7.77 0.01 1 290 . 108 HIS HA H 4.03 0.01 1 291 . 108 HIS N N 115.87 0.01 1 292 . 109 LYS H H 8.56 0.01 1 293 . 109 LYS N N 118.49 0.01 1 294 . 111 LEU H H 7.82 0.01 1 295 . 111 LEU HA H 4.59 0.01 1 296 . 111 LEU N N 113.93 0.01 1 297 . 112 CYS H H 7.42 0.01 1 298 . 112 CYS HA H 5.10 0.01 1 299 . 112 CYS N N 117.05 0.01 1 300 . 113 SER H H 8.11 0.01 1 301 . 113 SER HA H 4.46 0.01 1 302 . 113 SER N N 111.05 0.01 1 303 . 114 GLU H H 7.77 0.01 1 304 . 114 GLU HA H 4.54 0.01 1 305 . 114 GLU N N 118.49 0.01 1 306 . 115 LYS H H 8.82 0.01 1 307 . 115 LYS HA H 4.11 0.01 1 308 . 115 LYS N N 118.60 0.01 1 309 . 116 LEU H H 8.56 0.01 1 310 . 116 LEU HA H 4.54 0.01 1 311 . 116 LEU N N 119.63 0.01 1 312 . 117 ASP H H 8.40 0.01 1 313 . 117 ASP HA H 4.20 0.01 1 314 . 117 ASP N N 117.79 0.01 1 315 . 118 GLN H H 8.11 0.01 1 316 . 118 GLN HA H 4.03 0.01 1 317 . 118 GLN N N 115.96 0.01 1 318 . 119 TRP H H 7.86 0.01 1 319 . 119 TRP HA H 4.54 0.01 1 320 . 119 TRP N N 121.53 0.01 1 321 . 120 LEU H H 6.97 0.01 1 322 . 120 LEU HA H 4.24 0.01 1 323 . 120 LEU N N 115.22 0.01 1 324 . 121 CYS H H 7.08 0.01 1 325 . 121 CYS HA H 4.24 0.01 1 326 . 121 CYS N N 118.75 0.01 1 327 . 123 LYS H H 8.12 0.01 1 328 . 123 LYS HA H 4.29 0.01 1 329 . 123 LYS N N 121.59 0.01 1 330 . 124 LEU H H 7.86 0.01 1 331 . 124 LEU HA H 4.16 0.01 1 332 . 124 LEU N N 129.73 0.01 1 stop_ save_