data_2059 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 600-MHz 1H-NMR spectrum of amicyanin from Thiobacillus versutus by two-dimensional NMR methods provides information on secondary structure ; _BMRB_accession_number 2059 _BMRB_flat_file_name bmr2059.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Lommen Arjen . . 2 Wijmenga Sybren S. . 3 Hilbers C. W. . 4 Canters Gerard W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 536 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 revision BMRB 'Complete natural source information' 2008-10-01 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Lommen, Arjen, Wijmenga, Sybren S., Hilbers, C. W., Canters, Gerard W., "Assignment of the 600-MHz 1H-NMR spectrum of amicyanin from Thiobacillus versutus by two-dimensional NMR methods provides information on secondary structure," Eur. J. Biochem. 201, 695-702 (1991). ; _Citation_title ; Assignment of the 600-MHz 1H-NMR spectrum of amicyanin from Thiobacillus versutus by two-dimensional NMR methods provides information on secondary structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lommen Arjen . . 2 Wijmenga Sybren S. . 3 Hilbers C. W. . 4 Canters Gerard W. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 201 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 695 _Page_last 702 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_amicyanin _Saveframe_category molecular_system _Mol_system_name amicyanin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label amicyanin $amicyanin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_amicyanin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common amicyanin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; XDKITVTSEKPVAAADVPAD AVVVGIEKMKYLTPEVTIKA GETVYWVNGEVMPHNVAFKK GIVGEDAFRGEMMTKDQAYA ITFNEAGSYDYFCTPHPFMR GKVIVE ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ASP 3 LYS 4 ILE 5 THR 6 VAL 7 THR 8 SER 9 GLU 10 LYS 11 PRO 12 VAL 13 ALA 14 ALA 15 ALA 16 ASP 17 VAL 18 PRO 19 ALA 20 ASP 21 ALA 22 VAL 23 VAL 24 VAL 25 GLY 26 ILE 27 GLU 28 LYS 29 MET 30 LYS 31 TYR 32 LEU 33 THR 34 PRO 35 GLU 36 VAL 37 THR 38 ILE 39 LYS 40 ALA 41 GLY 42 GLU 43 THR 44 VAL 45 TYR 46 TRP 47 VAL 48 ASN 49 GLY 50 GLU 51 VAL 52 MET 53 PRO 54 HIS 55 ASN 56 VAL 57 ALA 58 PHE 59 LYS 60 LYS 61 GLY 62 ILE 63 VAL 64 GLY 65 GLU 66 ASP 67 ALA 68 PHE 69 ARG 70 GLY 71 GLU 72 MET 73 MET 74 THR 75 LYS 76 ASP 77 GLN 78 ALA 79 TYR 80 ALA 81 ILE 82 THR 83 PHE 84 ASN 85 GLU 86 ALA 87 GLY 88 SER 89 TYR 90 ASP 91 TYR 92 PHE 93 CYS 94 THR 95 PRO 96 HIS 97 PRO 98 PHE 99 MET 100 ARG 101 GLY 102 LYS 103 VAL 104 ILE 105 VAL 106 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1ID2 "Crystal Structure Of Amicyanin From Paracoccus Versutus (Thiobacillus Versutus)" 99.06 106 100.00 100.00 1.94e-69 PDB 3C75 "Paracoccus Versutus Methylamine Dehydrogenase In Complex With Amicyanin" 99.06 132 100.00 100.00 9.68e-70 GB AAA50571 "amicyanin [Paracoccus versutus]" 99.06 132 100.00 100.00 9.68e-70 GB KGJ12057 "amicyanin [Paracoccus versutus]" 99.06 132 100.00 100.00 9.68e-70 REF WP_036750422 "amicyanin [Paracoccus versutus]" 99.06 132 100.00 100.00 9.68e-70 SP P22365 "RecName: Full=Amicyanin; Flags: Precursor" 99.06 132 100.00 100.00 9.68e-70 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $amicyanin . 34007 Bacteria . Paracoccus versutus 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 $amicyanin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . n/a temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TMS H . . . 0 . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name amicyanin _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 . 2 ASP H H 8.34 . 1 2 . 2 ASP HA H 4.79 . 1 3 . 2 ASP HB2 H 2.79 . 2 4 . 2 ASP HB3 H 2.61 . 2 5 . 3 LYS H H 8.48 . 1 6 . 3 LYS HA H 4.12 . 1 7 . 3 LYS HB2 H 1.6 . 1 8 . 3 LYS HB3 H 1.6 . 1 9 . 3 LYS HD2 H 1.87 . 2 10 . 3 LYS HD3 H 1.82 . 2 11 . 3 LYS HE2 H 3.15 . 1 12 . 3 LYS HE3 H 3.15 . 1 13 . 4 ILE H H 7.01 . 1 14 . 4 ILE HA H 4.81 . 1 15 . 4 ILE HB H 1.1 . 1 16 . 4 ILE HG12 H .81 . 2 17 . 4 ILE HG13 H .33 . 2 18 . 4 ILE HG2 H -.19 . 1 19 . 4 ILE HD1 H -.22 . 1 20 . 5 THR H H 8.6 . 1 21 . 5 THR HA H 4.24 . 1 22 . 5 THR HB H 3.61 . 1 23 . 5 THR HG2 H 1.06 . 1 24 . 6 VAL H H 8.85 . 1 25 . 6 VAL HA H 3.94 . 1 26 . 6 VAL HB H 1.99 . 1 27 . 6 VAL HG1 H .88 . 1 28 . 6 VAL HG2 H .88 . 1 29 . 7 THR H H 7.78 . 1 30 . 7 THR HA H 3.96 . 1 31 . 7 THR HB H 3.8 . 1 32 . 7 THR HG2 H 1.06 . 1 33 . 8 SER H H 7.74 . 1 34 . 8 SER HA H 4.18 . 1 35 . 8 SER HB2 H 3.97 . 2 36 . 8 SER HB3 H 3.71 . 2 37 . 9 GLU H H 8.65 . 1 38 . 9 GLU HA H 4.92 . 1 39 . 9 GLU HB2 H 1.66 . 1 40 . 9 GLU HB3 H 1.66 . 1 41 . 10 LYS H H 7.68 . 1 42 . 10 LYS HA H 4.86 . 1 43 . 10 LYS HB2 H 1.75 . 1 44 . 10 LYS HB3 H 1.75 . 1 45 . 10 LYS HE2 H 3.05 . 1 46 . 10 LYS HE3 H 3.05 . 1 47 . 11 PRO HA H 4.34 . 1 48 . 11 PRO HB2 H 2.6 . 1 49 . 11 PRO HB3 H 2.6 . 1 50 . 11 PRO HG2 H 1.8 . 2 51 . 11 PRO HG3 H 1.78 . 2 52 . 11 PRO HD2 H 3.75 . 2 53 . 11 PRO HD3 H 3.82 . 2 54 . 12 VAL H H 8.79 . 1 55 . 12 VAL HA H 4.72 . 1 56 . 12 VAL HB H 2.56 . 1 57 . 12 VAL HG1 H 1.08 . 2 58 . 12 VAL HG2 H .9 . 2 59 . 13 ALA H H 8.59 . 1 60 . 13 ALA HA H 4.58 . 1 61 . 13 ALA HB H 1.54 . 1 62 . 14 ALA H H 8.33 . 1 63 . 14 ALA HA H 3.86 . 1 64 . 14 ALA HB H 1.22 . 1 65 . 15 ALA H H 8.12 . 1 66 . 15 ALA HA H 4.06 . 1 67 . 15 ALA HB H 1.36 . 1 68 . 16 ASP H H 7.81 . 1 69 . 16 ASP HA H 4.61 . 1 70 . 16 ASP HB2 H 2.87 . 2 71 . 16 ASP HB3 H 2.82 . 2 72 . 17 VAL H H 7.18 . 1 73 . 17 VAL HA H 3.39 . 1 74 . 17 VAL HB H 1.74 . 1 75 . 17 VAL HG1 H .71 . 2 76 . 17 VAL HG2 H .2 . 2 77 . 18 PRO HA H 4.27 . 1 78 . 18 PRO HB2 H 2.32 . 2 79 . 18 PRO HB3 H 1.83 . 2 80 . 18 PRO HG2 H 1.94 . 2 81 . 18 PRO HG3 H 1.91 . 2 82 . 18 PRO HD2 H 3.64 . 2 83 . 18 PRO HD3 H 3.74 . 2 84 . 19 ALA H H 8.41 . 1 85 . 19 ALA HA H 4.03 . 1 86 . 19 ALA HB H 1.36 . 1 87 . 20 ASP H H 8.21 . 1 88 . 20 ASP HA H 4.56 . 1 89 . 20 ASP HB2 H 2.87 . 2 90 . 20 ASP HB3 H 2.62 . 2 91 . 21 ALA H H 7.03 . 1 92 . 21 ALA HA H 4.33 . 1 93 . 21 ALA HB H 1.09 . 1 94 . 22 VAL H H 8.68 . 1 95 . 22 VAL HA H 3.84 . 1 96 . 22 VAL HB H 2.24 . 1 97 . 22 VAL HG1 H 1.04 . 2 98 . 22 VAL HG2 H .78 . 2 99 . 23 VAL H H 7.76 . 1 100 . 23 VAL HA H 5.08 . 1 101 . 23 VAL HB H 1.77 . 1 102 . 23 VAL HG1 H .73 . 2 103 . 23 VAL HG2 H .7 . 2 104 . 24 VAL H H 9.32 . 1 105 . 24 VAL HA H 4 . 1 106 . 24 VAL HB H 1.4 . 1 107 . 24 VAL HG1 H 1.1 . 2 108 . 24 VAL HG2 H .4 . 2 109 . 25 GLY H H 8.74 . 1 110 . 25 GLY HA2 H 3.64 . 2 111 . 25 GLY HA3 H 4.75 . 2 112 . 26 ILE H H 7.98 . 1 113 . 26 ILE HA H 4.99 . 1 114 . 26 ILE HB H 1.85 . 1 115 . 26 ILE HG12 H .77 . 1 116 . 26 ILE HG13 H .77 . 1 117 . 26 ILE HG2 H -.05 . 1 118 . 26 ILE HD1 H .92 . 1 119 . 27 GLU H H 8.08 . 1 120 . 27 GLU HA H 4.07 . 1 121 . 27 GLU HB2 H 2.04 . 1 122 . 27 GLU HB3 H 2.04 . 1 123 . 28 LYS H H 9.06 . 1 124 . 28 LYS HA H 3.86 . 1 125 . 28 LYS HB2 H 1.9 . 1 126 . 28 LYS HB3 H 1.9 . 1 127 . 28 LYS HE2 H 3.03 . 1 128 . 28 LYS HE3 H 3.03 . 1 129 . 29 MET H H 9.1 . 1 130 . 29 MET HA H 3.68 . 1 131 . 29 MET HB2 H 2.35 . 1 132 . 29 MET HB3 H 2.35 . 1 133 . 30 LYS H H 7.2 . 1 134 . 30 LYS HA H 4.43 . 1 135 . 30 LYS HB2 H 1.72 . 1 136 . 30 LYS HB3 H 1.72 . 1 137 . 30 LYS HE2 H 3.02 . 1 138 . 30 LYS HE3 H 3.02 . 1 139 . 31 TYR H H 8 . 1 140 . 31 TYR HA H 4.84 . 1 141 . 31 TYR HB2 H 2.93 . 2 142 . 31 TYR HB3 H 2.72 . 2 143 . 31 TYR HD1 H 6.98 . 1 144 . 31 TYR HD2 H 6.98 . 1 145 . 31 TYR HE1 H 6.35 . 1 146 . 31 TYR HE2 H 6.35 . 1 147 . 32 LEU H H 9.4 . 1 148 . 32 LEU HA H 4 . 1 149 . 32 LEU HB2 H 1.59 . 1 150 . 32 LEU HB3 H 1.59 . 1 151 . 33 THR H H 6.42 . 1 152 . 33 THR HA H 4.86 . 1 153 . 33 THR HB H 4.13 . 1 154 . 33 THR HG2 H 1.28 . 1 155 . 34 PRO HA H 5.12 . 1 156 . 34 PRO HB2 H 2.32 . 2 157 . 34 PRO HB3 H 1.96 . 2 158 . 34 PRO HG2 H 2.24 . 2 159 . 34 PRO HG3 H 2.11 . 2 160 . 34 PRO HD2 H 3.7 . 2 161 . 34 PRO HD3 H 3.98 . 2 162 . 35 GLU H H 8.65 . 1 163 . 35 GLU HA H 5.06 . 1 164 . 35 GLU HB2 H 2.5 . 2 165 . 35 GLU HB3 H 2.24 . 2 166 . 35 GLU HG2 H 2.73 . 1 167 . 35 GLU HG3 H 2.73 . 1 168 . 36 VAL H H 7.7 . 1 169 . 36 VAL HA H 3.88 . 1 170 . 36 VAL HB H 2.1 . 1 171 . 36 VAL HG1 H 1.02 . 1 172 . 36 VAL HG2 H 1.02 . 1 173 . 37 THR H H 8.24 . 1 174 . 37 THR HA H 5.62 . 1 175 . 37 THR HB H 3.88 . 1 176 . 37 THR HG2 H 1.06 . 1 177 . 38 ILE H H 9.14 . 1 178 . 38 ILE HA H 4.72 . 1 179 . 38 ILE HB H 2.32 . 1 180 . 38 ILE HG12 H 1.16 . 2 181 . 38 ILE HG13 H .58 . 2 182 . 38 ILE HG2 H .77 . 1 183 . 38 ILE HD1 H .66 . 1 184 . 39 LYS H H 9.16 . 1 185 . 39 LYS HA H 4.94 . 1 186 . 39 LYS HB2 H 1.92 . 1 187 . 39 LYS HB3 H 1.92 . 1 188 . 39 LYS HD2 H 1.82 . 2 189 . 39 LYS HD3 H 1.7 . 2 190 . 39 LYS HE2 H 3 . 1 191 . 39 LYS HE3 H 3 . 1 192 . 40 ALA H H 8.39 . 1 193 . 40 ALA HA H 3.68 . 1 194 . 40 ALA HB H 1.18 . 1 195 . 41 GLY H H 9.41 . 1 196 . 41 GLY HA2 H 3.54 . 2 197 . 41 GLY HA3 H 4.36 . 2 198 . 42 GLU H H 8.08 . 1 199 . 42 GLU HA H 4.52 . 1 200 . 42 GLU HB2 H 2.6 . 1 201 . 42 GLU HB3 H 2.6 . 1 202 . 43 THR H H 8.15 . 1 203 . 43 THR HA H 4.97 . 1 204 . 43 THR HB H 3.78 . 1 205 . 43 THR HG2 H .65 . 1 206 . 44 VAL H H 6.6 . 1 207 . 44 VAL HA H 3.44 . 1 208 . 44 VAL HB H .71 . 1 209 . 44 VAL HG1 H .66 . 2 210 . 44 VAL HG2 H .72 . 2 211 . 45 TYR H H 8.41 . 1 212 . 45 TYR HA H 5.26 . 1 213 . 45 TYR HB2 H 2.88 . 2 214 . 45 TYR HB3 H 2.37 . 2 215 . 45 TYR HD1 H 6.9 . 1 216 . 45 TYR HD2 H 6.9 . 1 217 . 45 TYR HE1 H 6.6 . 1 218 . 45 TYR HE2 H 6.6 . 1 219 . 46 TRP H H 9.69 . 1 220 . 46 TRP HA H 5.62 . 1 221 . 46 TRP HB2 H 3.23 . 2 222 . 46 TRP HB3 H 2.89 . 2 223 . 46 TRP HD1 H 7.13 . 1 224 . 46 TRP HE3 H 6.17 . 1 225 . 46 TRP HZ2 H 7.87 . 1 226 . 46 TRP HZ3 H 6.79 . 1 227 . 46 TRP HH2 H 6.85 . 1 228 . 47 VAL H H 8.2 . 1 229 . 47 VAL HA H 4.84 . 1 230 . 47 VAL HB H 1.85 . 1 231 . 47 VAL HG1 H .91 . 2 232 . 47 VAL HG2 H .82 . 2 233 . 48 ASN H H 8.78 . 1 234 . 48 ASN HA H 5.08 . 1 235 . 48 ASN HB2 H 3.65 . 2 236 . 48 ASN HB3 H 2.61 . 2 237 . 48 ASN HD21 H 7.56 . 2 238 . 48 ASN HD22 H 6.34 . 2 239 . 49 GLY H H 9.38 . 1 240 . 49 GLY HA2 H 3.89 . 2 241 . 49 GLY HA3 H 4.63 . 2 242 . 50 GLU H H 7.75 . 1 243 . 50 GLU HA H 5.12 . 1 244 . 50 GLU HB2 H 1.92 . 1 245 . 50 GLU HB3 H 1.92 . 1 246 . 51 VAL H H 7.77 . 1 247 . 51 VAL HA H 4.59 . 1 248 . 51 VAL HB H 1.85 . 1 249 . 52 MET H H 8.79 . 1 250 . 52 MET HA H 4.52 . 1 251 . 52 MET HB2 H 1.98 . 1 252 . 53 PRO HA H 4.44 . 1 253 . 53 PRO HB2 H 2.32 . 1 254 . 53 PRO HB3 H 2.32 . 1 255 . 53 PRO HG2 H 1.72 . 1 256 . 53 PRO HG3 H 1.72 . 1 257 . 53 PRO HD2 H 3.56 . 2 258 . 53 PRO HD3 H 3.94 . 2 259 . 54 HIS H H 7.64 . 1 260 . 54 HIS HA H 5.36 . 1 261 . 54 HIS HB2 H 3.17 . 2 262 . 54 HIS HB3 H 2.44 . 2 263 . 54 HIS HD2 H 7.41 . 1 264 . 54 HIS HE1 H 7.5 . 1 265 . 55 ASN H H 6.7 . 1 266 . 55 ASN HA H 4.95 . 1 267 . 55 ASN HB2 H 2.52 . 2 268 . 55 ASN HB3 H 2.32 . 2 269 . 56 VAL H H 8.64 . 1 270 . 56 VAL HA H 4.17 . 1 271 . 56 VAL HB H 1.68 . 1 272 . 56 VAL HG1 H .72 . 2 273 . 56 VAL HG2 H .32 . 2 274 . 57 ALA H H 8.41 . 1 275 . 57 ALA HA H 4.56 . 1 276 . 57 ALA HB H .54 . 1 277 . 58 PHE H H 8.84 . 1 278 . 58 PHE HA H 5.41 . 1 279 . 58 PHE HB2 H 3.36 . 2 280 . 58 PHE HB3 H 2.97 . 2 281 . 58 PHE HD1 H 7.5 . 1 282 . 58 PHE HD2 H 7.5 . 1 283 . 58 PHE HE1 H 6.87 . 1 284 . 58 PHE HE2 H 6.87 . 1 285 . 58 PHE HZ H 6.83 . 1 286 . 59 LYS H H 9.56 . 1 287 . 59 LYS HA H 4.61 . 1 288 . 59 LYS HB2 H 2.05 . 1 289 . 59 LYS HB3 H 2.05 . 1 290 . 59 LYS HD2 H 1.72 . 1 291 . 59 LYS HD3 H 1.72 . 1 292 . 59 LYS HE2 H 2.79 . 1 293 . 59 LYS HE3 H 2.79 . 1 294 . 60 LYS H H 8.82 . 1 295 . 60 LYS HA H 3.67 . 1 296 . 60 LYS HB2 H 2.08 . 2 297 . 60 LYS HB3 H 1.9 . 2 298 . 60 LYS HG2 H 1.67 . 2 299 . 60 LYS HG3 H 1.54 . 2 300 . 60 LYS HD2 H 1.82 . 1 301 . 60 LYS HD3 H 1.82 . 1 302 . 60 LYS HE2 H 3.14 . 1 303 . 60 LYS HE3 H 3.14 . 1 304 . 61 GLY H H 7.3 . 1 305 . 61 GLY HA2 H 3.9 . 2 306 . 61 GLY HA3 H 4.3 . 2 307 . 62 ILE H H 7.91 . 1 308 . 62 ILE HA H 4.12 . 1 309 . 62 ILE HB H 1.61 . 1 310 . 62 ILE HG12 H 1.85 . 2 311 . 62 ILE HG13 H 1.54 . 2 312 . 62 ILE HG2 H .86 . 1 313 . 62 ILE HD1 H 1.14 . 1 314 . 63 VAL H H 8.8 . 1 315 . 63 VAL HA H 4.34 . 1 316 . 63 VAL HB H 1.96 . 1 317 . 63 VAL HG1 H .44 . 2 318 . 63 VAL HG2 H .14 . 2 319 . 64 GLY H H 7.52 . 1 320 . 64 GLY HA2 H 4.06 . 2 321 . 64 GLY HA3 H 4.25 . 2 322 . 65 GLU H H 8.6 . 1 323 . 65 GLU HA H 4.08 . 1 324 . 65 GLU HB2 H 2.11 . 1 325 . 65 GLU HB3 H 2.11 . 1 326 . 66 ASP H H 8.14 . 1 327 . 66 ASP HA H 5.02 . 1 328 . 66 ASP HB2 H 2.92 . 2 329 . 66 ASP HB3 H 2.59 . 2 330 . 67 ALA H H 8.89 . 1 331 . 67 ALA HA H 4.01 . 1 332 . 67 ALA HB H 1.58 . 1 333 . 68 PHE H H 8.54 . 1 334 . 68 PHE HA H 4.74 . 1 335 . 68 PHE HB2 H 2.95 . 2 336 . 68 PHE HB3 H 2.91 . 2 337 . 68 PHE HD1 H 7.15 . 1 338 . 68 PHE HD2 H 7.15 . 1 339 . 69 ARG H H 8 . 1 340 . 69 ARG HA H 4.27 . 1 341 . 69 ARG HB2 H 1.48 . 1 342 . 69 ARG HB3 H 1.48 . 1 343 . 69 ARG HG2 H 1.38 . 2 344 . 69 ARG HG3 H 1.26 . 2 345 . 69 ARG HD2 H 3.03 . 1 346 . 69 ARG HD3 H 3.03 . 1 347 . 70 GLY H H 8.52 . 1 348 . 70 GLY HA2 H 3.68 . 2 349 . 70 GLY HA3 H 3.91 . 2 350 . 71 GLU H H 6.42 . 1 351 . 71 GLU HA H 4.01 . 1 352 . 71 GLU HB2 H 1.85 . 1 353 . 71 GLU HB3 H 1.85 . 1 354 . 72 MET H H 8.3 . 1 355 . 72 MET HA H 4.13 . 1 356 . 72 MET HB2 H 1.98 . 1 357 . 73 MET H H 9.04 . 1 358 . 73 MET HA H 4.76 . 1 359 . 73 MET HB2 H 2.35 . 1 360 . 73 MET HB3 H 2.35 . 1 361 . 74 THR H H 8.65 . 1 362 . 74 THR HA H 4.44 . 1 363 . 74 THR HB H 4.5 . 1 364 . 74 THR HG2 H 1.15 . 1 365 . 75 LYS H H 7.87 . 1 366 . 75 LYS HA H 3.72 . 1 367 . 75 LYS HB2 H 1.63 . 1 368 . 75 LYS HB3 H 1.63 . 1 369 . 75 LYS HD2 H 1.77 . 2 370 . 75 LYS HD3 H 1.74 . 2 371 . 75 LYS HE2 H 3.07 . 1 372 . 75 LYS HE3 H 3.07 . 1 373 . 76 ASP H H 9.2 . 1 374 . 76 ASP HA H 4.25 . 1 375 . 76 ASP HB2 H 3.06 . 1 376 . 76 ASP HB3 H 3.06 . 1 377 . 77 GLN H H 7.96 . 1 378 . 77 GLN HA H 5.23 . 1 379 . 77 GLN HB2 H 2.47 . 1 380 . 77 GLN HB3 H 2.47 . 1 381 . 77 GLN HE21 H 7.43 . 2 382 . 77 GLN HE22 H 6.52 . 2 383 . 78 ALA H H 9.29 . 1 384 . 78 ALA HA H 6.12 . 1 385 . 78 ALA HB H 1.27 . 1 386 . 79 TYR H H 9.21 . 1 387 . 79 TYR HA H 4.93 . 1 388 . 79 TYR HB2 H 3.15 . 2 389 . 79 TYR HB3 H 2.96 . 2 390 . 79 TYR HD1 H 6.85 . 1 391 . 79 TYR HD2 H 6.85 . 1 392 . 80 ALA H H 7.71 . 1 393 . 80 ALA HA H 5.56 . 1 394 . 80 ALA HB H .42 . 1 395 . 81 ILE H H 8.55 . 1 396 . 81 ILE HA H 4.04 . 1 397 . 81 ILE HB H 1.7 . 1 398 . 81 ILE HG12 H 1.65 . 2 399 . 81 ILE HG13 H .82 . 2 400 . 81 ILE HG2 H -.18 . 1 401 . 81 ILE HD1 H .7 . 1 402 . 82 THR H H 8.56 . 1 403 . 82 THR HA H 4.72 . 1 404 . 82 THR HB H 3.75 . 1 405 . 82 THR HG2 H .87 . 1 406 . 83 PHE H H 8.08 . 1 407 . 83 PHE HA H 4.29 . 1 408 . 83 PHE HB2 H 2.88 . 2 409 . 83 PHE HB3 H 2.72 . 2 410 . 83 PHE HD1 H 6.56 . 3 411 . 83 PHE HD2 H 7.59 . 3 412 . 83 PHE HE1 H 6.84 . 3 413 . 83 PHE HE2 H 7.24 . 3 414 . 83 PHE HZ H -7.14 . 1 415 . 84 ASN H H 8.18 . 1 416 . 84 ASN HA H 4.49 . 1 417 . 84 ASN HB2 H 2.8 . 2 418 . 84 ASN HB3 H 2.51 . 2 419 . 84 ASN HD21 H 7.31 . 2 420 . 84 ASN HD22 H 6.7 . 2 421 . 85 GLU H H 7.78 . 1 422 . 85 GLU HA H 4.74 . 1 423 . 85 GLU HB2 H 2.08 . 2 424 . 85 GLU HB3 H 1.82 . 2 425 . 86 ALA H H 8.88 . 1 426 . 86 ALA HA H 4.06 . 1 427 . 86 ALA HB H 1.43 . 1 428 . 87 GLY H H 9.06 . 1 429 . 87 GLY HA2 H 3.77 . 2 430 . 87 GLY HA3 H 4.13 . 2 431 . 88 SER H H 7.83 . 1 432 . 88 SER HA H 5.08 . 1 433 . 88 SER HB2 H 3.65 . 2 434 . 88 SER HB3 H 3.61 . 2 435 . 89 TYR H H 9.38 . 1 436 . 89 TYR HA H 4.71 . 1 437 . 89 TYR HB2 H 3.24 . 2 438 . 89 TYR HB3 H 2.94 . 2 439 . 89 TYR HD1 H 6.96 . 1 440 . 89 TYR HD2 H 6.96 . 1 441 . 89 TYR HE1 H 6.7 . 1 442 . 89 TYR HE2 H 6.7 . 1 443 . 90 ASP H H 8.29 . 1 444 . 90 ASP HA H 5.25 . 1 445 . 90 ASP HB2 H 2.93 . 2 446 . 90 ASP HB3 H 2.71 . 2 447 . 91 TYR H H 8.69 . 1 448 . 91 TYR HA H 5.51 . 1 449 . 91 TYR HB2 H 2.37 . 2 450 . 91 TYR HB3 H 2.13 . 2 451 . 92 PHE H H 9.01 . 1 452 . 92 PHE HA H 5.66 . 1 453 . 92 PHE HB2 H 3.17 . 2 454 . 92 PHE HB3 H 3.05 . 2 455 . 93 CYS H H 6.9 . 1 456 . 93 CYS HA H 4.53 . 1 457 . 93 CYS HB2 H 3.28 . 2 458 . 93 CYS HB3 H 3.12 . 2 459 . 94 THR H H 9.81 . 1 460 . 94 THR HA H 3.86 . 1 461 . 94 THR HB H 3.93 . 1 462 . 94 THR HG2 H 1.05 . 1 463 . 95 PRO HA H 4.13 . 1 464 . 95 PRO HB2 H 1.82 . 1 465 . 95 PRO HB3 H 1.82 . 1 466 . 95 PRO HD2 H 4.63 . 2 467 . 95 PRO HD3 H 3.67 . 2 468 . 96 HIS H H 7.37 . 1 469 . 96 HIS HA H 4.95 . 1 470 . 96 HIS HB2 H 3.73 . 2 471 . 96 HIS HB3 H 2.19 . 2 472 . 96 HIS HD2 H 7.42 . 1 473 . 96 HIS HE1 H 7.98 . 1 474 . 97 PRO HA H 4.81 . 1 475 . 97 PRO HB2 H 2.61 . 1 476 . 97 PRO HB3 H 2.61 . 1 477 . 97 PRO HG2 H 1.88 . 1 478 . 97 PRO HG3 H 1.88 . 1 479 . 97 PRO HD2 H 3.62 . 2 480 . 97 PRO HD3 H 3.49 . 2 481 . 98 PHE H H 6.61 . 1 482 . 98 PHE HA H 4.61 . 1 483 . 98 PHE HB2 H 3.41 . 2 484 . 98 PHE HB3 H 3.06 . 2 485 . 98 PHE HD1 H 7.32 . 1 486 . 98 PHE HD2 H 7.32 . 1 487 . 98 PHE HE1 H 7.63 . 1 488 . 98 PHE HE2 H 7.63 . 1 489 . 98 PHE HZ H 7.42 . 1 490 . 99 MET H H 7.34 . 1 491 . 99 MET HA H 4.46 . 1 492 . 99 MET HB2 H 1.88 . 2 493 . 99 MET HB3 H 1.73 . 2 494 . 99 MET HE H .63 . 1 495 . 100 ARG H H 7.75 . 1 496 . 100 ARG HA H 5.37 . 1 497 . 100 ARG HB2 H 1.78 . 2 498 . 100 ARG HB3 H 1.73 . 2 499 . 100 ARG HG2 H 1.77 . 2 500 . 100 ARG HG3 H 1.7 . 2 501 . 100 ARG HD2 H 3.3 . 1 502 . 100 ARG HD3 H 3.3 . 1 503 . 101 GLY H H 7.5 . 1 504 . 101 GLY HA2 H 3.06 . 2 505 . 101 GLY HA3 H 4.37 . 2 506 . 102 LYS H H 8.66 . 1 507 . 102 LYS HA H 5.43 . 1 508 . 102 LYS HB2 H 1.78 . 2 509 . 102 LYS HB3 H 1.72 . 2 510 . 102 LYS HG2 H 1.63 . 2 511 . 102 LYS HG3 H 1.4 . 2 512 . 102 LYS HD2 H 1.68 . 1 513 . 102 LYS HD3 H 1.68 . 1 514 . 102 LYS HE2 H 2.93 . 1 515 . 102 LYS HE3 H 2.93 . 1 516 . 103 VAL H H 8.95 . 1 517 . 103 VAL HA H 4.6 . 1 518 . 103 VAL HB H 1.69 . 1 519 . 103 VAL HG1 H 1.02 . 2 520 . 103 VAL HG2 H .02 . 2 521 . 104 ILE H H 9.44 . 1 522 . 104 ILE HA H 4.47 . 1 523 . 104 ILE HB H 2.11 . 1 524 . 104 ILE HG12 H 1.42 . 2 525 . 104 ILE HG13 H 1.08 . 2 526 . 104 ILE HG2 H .86 . 1 527 . 104 ILE HD1 H .78 . 1 528 . 105 VAL H H 9.18 . 1 529 . 105 VAL HA H 4.72 . 1 530 . 105 VAL HB H 2.43 . 1 531 . 105 VAL HG1 H .72 . 2 532 . 105 VAL HG2 H .7 . 2 533 . 106 GLU H H 9.14 . 1 534 . 106 GLU HA H 4.43 . 1 535 . 106 GLU HB2 H 1.94 . 1 536 . 106 GLU HB3 H 1.94 . 1 stop_ save_