data_1379 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A two-dimensional 1H-NMR study on Megasphaera elsdenii flavodoxin in the oxidized state and some comparisons with the two-electron-reduced state ; _BMRB_accession_number 1379 _BMRB_flat_file_name bmr1379.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _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 'van Mierlo' Carlo P.M. . 2 'van der Sanden' Boudewijn P.J. . 3 'van Woensel' Peter . . 4 Muller Franz . . 5 Vervoort Jacques . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 690 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 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 ; van Mierlo, Carlo P.M., van der Sanden, Boudewijn P. J., van Woensel, Peter, Muller, Franz, Vervoort, Jacques, "A two-dimensional 1H-NMR study on Megasphaera elsdenii flavodoxin in the oxidized state and some comparisons with the two-electron-reduced state," Eur. J. Biochem. 194, 199-216 (1990). ; _Citation_title ; A two-dimensional 1H-NMR study on Megasphaera elsdenii flavodoxin in the oxidized state and some comparisons with the two-electron-reduced state ; _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 'van Mierlo' Carlo P.M. . 2 'van der Sanden' Boudewijn P.J. . 3 'van Woensel' Peter . . 4 Muller Franz . . 5 Vervoort Jacques . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 194 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 216 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_flavodoxin _Saveframe_category molecular_system _Mol_system_name flavodoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label flavodoxin $flavodoxin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_flavodoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common flavodoxin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MVEIVYWSGTGNTEAMANEI EAAVKAAGADVESVRFEDTN VDDVASKDVILLGCPAMGSE ELEDSVVEPFFTDLAPKLKG KKVGLFGSYGWGSGEWMDAW KQRTEDTGATVIGTAIVNEM PDNAPECKELGEAAAKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLU 4 ILE 5 VAL 6 TYR 7 TRP 8 SER 9 GLY 10 THR 11 GLY 12 ASN 13 THR 14 GLU 15 ALA 16 MET 17 ALA 18 ASN 19 GLU 20 ILE 21 GLU 22 ALA 23 ALA 24 VAL 25 LYS 26 ALA 27 ALA 28 GLY 29 ALA 30 ASP 31 VAL 32 GLU 33 SER 34 VAL 35 ARG 36 PHE 37 GLU 38 ASP 39 THR 40 ASN 41 VAL 42 ASP 43 ASP 44 VAL 45 ALA 46 SER 47 LYS 48 ASP 49 VAL 50 ILE 51 LEU 52 LEU 53 GLY 54 CYS 55 PRO 56 ALA 57 MET 58 GLY 59 SER 60 GLU 61 GLU 62 LEU 63 GLU 64 ASP 65 SER 66 VAL 67 VAL 68 GLU 69 PRO 70 PHE 71 PHE 72 THR 73 ASP 74 LEU 75 ALA 76 PRO 77 LYS 78 LEU 79 LYS 80 GLY 81 LYS 82 LYS 83 VAL 84 GLY 85 LEU 86 PHE 87 GLY 88 SER 89 TYR 90 GLY 91 TRP 92 GLY 93 SER 94 GLY 95 GLU 96 TRP 97 MET 98 ASP 99 ALA 100 TRP 101 LYS 102 GLN 103 ARG 104 THR 105 GLU 106 ASP 107 THR 108 GLY 109 ALA 110 THR 111 VAL 112 ILE 113 GLY 114 THR 115 ALA 116 ILE 117 VAL 118 ASN 119 GLU 120 MET 121 PRO 122 ASP 123 ASN 124 ALA 125 PRO 126 GLU 127 CYS 128 LYS 129 GLU 130 LEU 131 GLY 132 GLU 133 ALA 134 ALA 135 ALA 136 LYS 137 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-15 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 1516 flavodoxin 100.00 137 100.00 100.00 7.38e-92 BMRB 376 flavodoxin 100.00 137 100.00 100.00 7.38e-92 PDB 2FZ5 "Solution Structure Of Two-electron Reduced Megasphaera Elsdenii Flavodoxin" 100.00 137 100.00 100.00 7.38e-92 EMBL CCC72557 "flavodoxin [Megasphaera elsdenii DSM 20460]" 100.00 137 100.00 100.00 7.38e-92 EMBL CDF04735 "flavodoxin [Megasphaera elsdenii CAG:570]" 100.00 137 100.00 100.00 7.38e-92 GB ALG41429 "flavodoxin [Megasphaera elsdenii 14-14]" 100.00 137 97.81 97.81 1.39e-89 GB EPP17810 "flavodoxin [Megasphaera sp. BL7]" 100.00 137 98.54 98.54 3.84e-90 GB EPP18060 "flavodoxin [Megasphaera sp. NM10]" 100.00 137 98.54 98.54 3.84e-90 GB KGI90126 "flavodoxin [Megasphaera elsdenii]" 100.00 137 100.00 100.00 7.38e-92 REF WP_014015302 "flavodoxin [Megasphaera elsdenii]" 100.00 137 100.00 100.00 7.38e-92 REF WP_020310631 "MULTISPECIES: flavodoxin [Megasphaera]" 100.00 137 98.54 98.54 3.84e-90 REF WP_054335971 "flavodoxin [Megasphaera elsdenii]" 100.00 137 97.81 97.81 1.39e-89 SP P00321 "RecName: Full=Flavodoxin" 100.00 137 100.00 100.00 7.38e-92 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $flavodoxin . 907 Bacteria . Megasphaera elsdenii 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 $flavodoxin '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 7 . na temperature 314 . 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 TSP 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 flavodoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HA H 4 . 1 2 . 1 MET HB2 H 2.07 . 2 3 . 1 MET HB3 H 2.17 . 2 4 . 1 MET HG2 H 2.53 . 1 5 . 1 MET HG3 H 2.53 . 1 6 . 2 VAL H H 8.56 . 1 7 . 2 VAL HA H 4.49 . 1 8 . 2 VAL HB H 2.04 . 1 9 . 2 VAL HG1 H .7 . 2 10 . 2 VAL HG2 H .79 . 2 11 . 3 GLU H H 8.93 . 1 12 . 3 GLU HA H 5.11 . 1 13 . 3 GLU HB2 H 1.84 . 2 14 . 3 GLU HB3 H 2.16 . 2 15 . 4 ILE H H 9.19 . 1 16 . 4 ILE HA H 4.99 . 1 17 . 4 ILE HB H 2.07 . 1 18 . 4 ILE HG12 H 1.59 . 1 19 . 4 ILE HG13 H 1.59 . 1 20 . 4 ILE HG2 H 1 . 1 21 . 4 ILE HD1 H .7 . 1 22 . 5 VAL H H 9.23 . 1 23 . 5 VAL HA H 5.39 . 1 24 . 5 VAL HB H 1.45 . 1 25 . 5 VAL HG1 H .32 . 2 26 . 5 VAL HG2 H .57 . 2 27 . 6 TYR H H 7.91 . 1 28 . 6 TYR HA H 6.05 . 1 29 . 6 TYR HB2 H 2.68 . 2 30 . 6 TYR HB3 H 2.74 . 2 31 . 6 TYR HD1 H 6.56 . 1 32 . 6 TYR HD2 H 6.56 . 1 33 . 6 TYR HE1 H 6.51 . 1 34 . 6 TYR HE2 H 6.51 . 1 35 . 7 TRP H H 8.33 . 1 36 . 7 TRP HA H 4.45 . 1 37 . 7 TRP HB2 H 3.18 . 2 38 . 7 TRP HB3 H 3.19 . 2 39 . 7 TRP HD1 H 7.49 . 1 40 . 7 TRP HE1 H 9.93 . 1 41 . 7 TRP HE3 H 7.27 . 1 42 . 7 TRP HZ2 H 7.46 . 1 43 . 7 TRP HZ3 H 6.95 . 1 44 . 7 TRP HH2 H 7.16 . 1 45 . 8 SER H H 5.9 . 1 46 . 8 SER HA H 4.34 . 1 47 . 8 SER HB2 H 3.43 . 2 48 . 8 SER HB3 H 3.54 . 2 49 . 8 SER HG H 7.93 . 1 50 . 9 GLY H H 10.37 . 1 51 . 9 GLY HA2 H 3.72 . 2 52 . 9 GLY HA3 H 3.77 . 2 53 . 10 THR H H 9.27 . 1 54 . 10 THR HA H 4.71 . 1 55 . 10 THR HB H 4.57 . 1 56 . 10 THR HG2 H 1.23 . 1 57 . 11 GLY H H 7.55 . 1 58 . 11 GLY HA2 H 3.63 . 2 59 . 11 GLY HA3 H 4.41 . 2 60 . 12 ASN H H 11.39 . 1 61 . 12 ASN HA H 4.64 . 1 62 . 12 ASN HB2 H 2.65 . 2 63 . 12 ASN HB3 H 3.23 . 2 64 . 12 ASN HD21 H 6.43 . 1 65 . 12 ASN HD22 H 8.12 . 1 66 . 13 THR H H 11.3 . 1 67 . 13 THR HA H 3.82 . 1 68 . 13 THR HB H 4.4 . 1 69 . 13 THR HG1 H 6.21 . 1 70 . 13 THR HG2 H 1.39 . 1 71 . 14 GLU H H 7.2 . 1 72 . 14 GLU HA H 3.25 . 1 73 . 15 ALA H H 7.96 . 1 74 . 15 ALA HA H 4.14 . 1 75 . 15 ALA HB H 1.65 . 1 76 . 16 MET H H 7.99 . 1 77 . 16 MET HA H 3.77 . 1 78 . 16 MET HB2 H 2.57 . 1 79 . 16 MET HB3 H 2.57 . 1 80 . 16 MET HG2 H 3.02 . 1 81 . 16 MET HG3 H 3.02 . 1 82 . 16 MET HE H 2.13 . 1 83 . 17 ALA H H 8.21 . 1 84 . 17 ALA HA H 3.27 . 1 85 . 17 ALA HB H .91 . 1 86 . 18 ASN H H 7.84 . 1 87 . 18 ASN HA H 4.33 . 1 88 . 18 ASN HB2 H 2.75 . 2 89 . 18 ASN HB3 H 2.92 . 2 90 . 19 GLU H H 8.03 . 1 91 . 19 GLU HA H 3.97 . 1 92 . 19 GLU HB2 H 2.07 . 2 93 . 19 GLU HB3 H 2.1 . 2 94 . 20 ILE H H 8.81 . 1 95 . 20 ILE HA H 3.31 . 1 96 . 20 ILE HB H 1.28 . 1 97 . 20 ILE HG12 H .72 . 2 98 . 20 ILE HG13 H 1.52 . 2 99 . 20 ILE HG2 H .37 . 1 100 . 20 ILE HD1 H -.44 . 1 101 . 21 GLU H H 8.72 . 1 102 . 21 GLU HA H 3.43 . 1 103 . 21 GLU HB2 H 2 . 2 104 . 21 GLU HB3 H 2.08 . 2 105 . 22 ALA H H 7.7 . 1 106 . 22 ALA HA H 3.98 . 1 107 . 22 ALA HB H 1.44 . 1 108 . 23 ALA H H 7.55 . 1 109 . 23 ALA HA H 4.16 . 1 110 . 23 ALA HB H 1.59 . 1 111 . 24 VAL H H 8.41 . 1 112 . 24 VAL HA H 3.37 . 1 113 . 24 VAL HB H 2.11 . 1 114 . 24 VAL HG1 H .77 . 2 115 . 24 VAL HG2 H 1.08 . 2 116 . 25 LYS H H 8.23 . 1 117 . 25 LYS HA H 4.26 . 1 118 . 25 LYS HB2 H 1.81 . 1 119 . 25 LYS HB3 H 1.81 . 1 120 . 25 LYS HD2 H 1.63 . 2 121 . 25 LYS HD3 H 1.73 . 2 122 . 25 LYS HE2 H 2.94 . 1 123 . 25 LYS HE3 H 2.94 . 1 124 . 26 ALA H H 8.15 . 1 125 . 26 ALA HA H 4.13 . 1 126 . 26 ALA HB H 1.49 . 1 127 . 27 ALA H H 7.39 . 1 128 . 27 ALA HA H 4.38 . 1 129 . 27 ALA HB H 1.45 . 1 130 . 28 GLY H H 7.83 . 1 131 . 28 GLY HA2 H 3.73 . 2 132 . 28 GLY HA3 H 4.23 . 2 133 . 29 ALA H H 7.3 . 1 134 . 29 ALA HA H 4.77 . 1 135 . 29 ALA HB H 1.34 . 1 136 . 30 ASP H H 8.22 . 1 137 . 30 ASP HA H 4.77 . 1 138 . 30 ASP HB2 H 2.51 . 2 139 . 30 ASP HB3 H 2.68 . 2 140 . 31 VAL H H 8.24 . 1 141 . 31 VAL HA H 5.63 . 1 142 . 31 VAL HB H 2.03 . 1 143 . 31 VAL HG1 H .87 . 2 144 . 31 VAL HG2 H .95 . 2 145 . 32 GLU H H 8.19 . 1 146 . 32 GLU HA H 4.68 . 1 147 . 32 GLU HB2 H 1.98 . 2 148 . 32 GLU HB3 H 2.07 . 2 149 . 32 GLU HG2 H 2.28 . 1 150 . 32 GLU HG3 H 2.28 . 1 151 . 33 SER H H 8.41 . 1 152 . 33 SER HA H 6 . 1 153 . 33 SER HB2 H 3.54 . 2 154 . 33 SER HB3 H 3.65 . 2 155 . 34 VAL H H 9.52 . 1 156 . 34 VAL HA H 4.54 . 1 157 . 34 VAL HB H 2.05 . 1 158 . 34 VAL HG1 H .82 . 2 159 . 34 VAL HG2 H .95 . 2 160 . 35 ARG H H 8.18 . 1 161 . 35 ARG HA H 4.41 . 1 162 . 36 PHE H H 7.6 . 1 163 . 36 PHE HA H 3.22 . 1 164 . 36 PHE HB2 H 2.41 . 2 165 . 36 PHE HB3 H 2.51 . 2 166 . 36 PHE HD1 H 6.12 . 1 167 . 36 PHE HD2 H 6.12 . 1 168 . 36 PHE HE1 H 7.38 . 1 169 . 36 PHE HE2 H 7.38 . 1 170 . 36 PHE HZ H 7.13 . 1 171 . 37 GLU H H 10.21 . 1 172 . 37 GLU HA H 4.12 . 1 173 . 37 GLU HB2 H 2.18 . 2 174 . 37 GLU HB3 H 2.23 . 2 175 . 37 GLU HG2 H 2.37 . 1 176 . 37 GLU HG3 H 2.37 . 1 177 . 38 ASP H H 7.59 . 1 178 . 38 ASP HA H 4.97 . 1 179 . 38 ASP HB2 H 2.56 . 2 180 . 38 ASP HB3 H 3 . 2 181 . 39 THR H H 7.54 . 1 182 . 39 THR HA H 5.01 . 1 183 . 39 THR HB H 3.91 . 1 184 . 39 THR HG2 H 1.13 . 1 185 . 40 ASN H H 9.22 . 1 186 . 40 ASN HA H 5.27 . 1 187 . 40 ASN HB2 H 2.9 . 1 188 . 40 ASN HB3 H 2.9 . 1 189 . 40 ASN HD21 H 7.32 . 1 190 . 40 ASN HD22 H 7.32 . 1 191 . 41 VAL H H 8.49 . 1 192 . 41 VAL HA H 3.31 . 1 193 . 41 VAL HB H 1.7 . 1 194 . 41 VAL HG1 H .43 . 2 195 . 41 VAL HG2 H .51 . 2 196 . 42 ASP H H 8.01 . 1 197 . 42 ASP HA H 4.3 . 1 198 . 42 ASP HB2 H 2.54 . 2 199 . 42 ASP HB3 H 2.59 . 2 200 . 43 ASP H H 8.1 . 1 201 . 43 ASP HA H 4.44 . 1 202 . 43 ASP HB2 H 2.59 . 2 203 . 43 ASP HB3 H 2.65 . 2 204 . 44 VAL H H 7.73 . 1 205 . 44 VAL HA H 3.63 . 1 206 . 44 VAL HB H 2.24 . 1 207 . 44 VAL HG1 H 1.02 . 2 208 . 44 VAL HG2 H 1.33 . 2 209 . 45 ALA H H 8.28 . 1 210 . 45 ALA HA H 3.92 . 1 211 . 45 ALA HB H 1.44 . 1 212 . 46 SER H H 7.28 . 1 213 . 46 SER HA H 4.45 . 1 214 . 46 SER HB2 H 4.12 . 2 215 . 46 SER HB3 H 3.99 . 2 216 . 47 LYS H H 7.54 . 1 217 . 47 LYS HA H 4.52 . 1 218 . 47 LYS HB2 H 1.82 . 2 219 . 47 LYS HB3 H 2 . 2 220 . 48 ASP H H 7.84 . 1 221 . 48 ASP HA H 4.52 . 1 222 . 48 ASP HB2 H 2.73 . 2 223 . 48 ASP HB3 H 2.83 . 2 224 . 49 VAL H H 7.52 . 1 225 . 49 VAL HA H 4.78 . 1 226 . 49 VAL HB H 1.99 . 1 227 . 49 VAL HG1 H .79 . 2 228 . 49 VAL HG2 H .97 . 2 229 . 50 ILE H H 8.57 . 1 230 . 50 ILE HA H 4.8 . 1 231 . 50 ILE HB H 1.66 . 1 232 . 50 ILE HG12 H 1.44 . 1 233 . 50 ILE HG13 H 1.44 . 1 234 . 50 ILE HG2 H .81 . 1 235 . 51 LEU H H 9.66 . 1 236 . 51 LEU HA H 5.46 . 1 237 . 51 LEU HB2 H 1.15 . 2 238 . 51 LEU HB3 H 2.08 . 2 239 . 51 LEU HG H 1.44 . 1 240 . 51 LEU HD1 H .53 . 2 241 . 51 LEU HD2 H .65 . 2 242 . 52 LEU H H 8.52 . 1 243 . 52 LEU HA H 5.49 . 1 244 . 52 LEU HB2 H 1.94 . 2 245 . 52 LEU HB3 H 1.47 . 2 246 . 52 LEU HG H 1.74 . 1 247 . 52 LEU HD1 H .98 . 2 248 . 52 LEU HD2 H 1.11 . 2 249 . 53 GLY H H 9.37 . 1 250 . 53 GLY HA2 H 1.76 . 2 251 . 53 GLY HA3 H 4.76 . 2 252 . 54 CYS H H 9.28 . 1 253 . 54 CYS HA H 5.55 . 1 254 . 54 CYS HB2 H 2.84 . 2 255 . 54 CYS HB3 H 2.79 . 2 256 . 54 CYS HG H 4.52 . 1 257 . 55 PRO HA H 5.29 . 1 258 . 55 PRO HB2 H 1.62 . 2 259 . 55 PRO HB3 H 2.37 . 2 260 . 55 PRO HG2 H 1.39 . 1 261 . 55 PRO HG3 H 1.39 . 1 262 . 55 PRO HD2 H 4.34 . 2 263 . 55 PRO HD3 H 4.85 . 2 264 . 56 ALA H H 6.32 . 1 265 . 56 ALA HA H 2.29 . 1 266 . 56 ALA HB H -.04 . 1 267 . 57 MET H H 7.46 . 1 268 . 57 MET HA H 3.61 . 1 269 . 57 MET HB2 H .99 . 2 270 . 57 MET HB3 H 1.8 . 2 271 . 58 GLY H H 7.39 . 1 272 . 58 GLY HA2 H 3.98 . 2 273 . 58 GLY HA3 H 4.11 . 2 274 . 59 SER H H 9.09 . 1 275 . 59 SER HA H 4.83 . 1 276 . 59 SER HB2 H 3.87 . 2 277 . 59 SER HB3 H 4.01 . 2 278 . 60 GLU H H 8.23 . 1 279 . 60 GLU HA H 3.8 . 1 280 . 60 GLU HB2 H 2.18 . 2 281 . 60 GLU HB3 H 2.44 . 2 282 . 61 GLU H H 8.33 . 1 283 . 61 GLU HA H 4.49 . 1 284 . 61 GLU HB2 H 1.71 . 2 285 . 61 GLU HB3 H 2.05 . 2 286 . 62 LEU H H 7.73 . 1 287 . 62 LEU HA H 4.02 . 1 288 . 62 LEU HB2 H .73 . 2 289 . 62 LEU HB3 H 1.4 . 2 290 . 62 LEU HG H 1.02 . 1 291 . 62 LEU HD1 H .74 . 2 292 . 62 LEU HD2 H .25 . 2 293 . 63 GLU H H 5.84 . 1 294 . 63 GLU HA H 3.26 . 1 295 . 63 GLU HB2 H 1.41 . 1 296 . 63 GLU HB3 H 1.41 . 1 297 . 63 GLU HG2 H .31 . 2 298 . 63 GLU HG3 H 1.21 . 2 299 . 64 ASP H H 7.97 . 1 300 . 64 ASP HA H 4.07 . 1 301 . 64 ASP HB2 H 2.57 . 1 302 . 64 ASP HB3 H 2.57 . 1 303 . 65 SER H H 8.2 . 1 304 . 65 SER HA H 4.3 . 1 305 . 65 SER HB2 H 3.82 . 2 306 . 65 SER HB3 H 3.91 . 2 307 . 66 VAL H H 10.79 . 1 308 . 66 VAL HA H 4 . 1 309 . 66 VAL HB H 1.6 . 1 310 . 66 VAL HG1 H .79 . 2 311 . 66 VAL HG2 H .96 . 2 312 . 67 VAL H H 7.78 . 1 313 . 67 VAL HA H 2.54 . 1 314 . 67 VAL HB H 1.99 . 1 315 . 67 VAL HG1 H .33 . 2 316 . 67 VAL HG2 H .57 . 2 317 . 68 GLU H H 8.52 . 1 318 . 68 GLU HA H 4.15 . 1 319 . 69 PRO HA H 4.27 . 1 320 . 69 PRO HB2 H 2.25 . 1 321 . 69 PRO HB3 H 2.25 . 1 322 . 69 PRO HG2 H 1.82 . 1 323 . 69 PRO HG3 H 1.82 . 1 324 . 69 PRO HD2 H 3.08 . 2 325 . 69 PRO HD3 H 3.41 . 2 326 . 70 PHE H H 7.07 . 1 327 . 70 PHE HA H 4.12 . 1 328 . 70 PHE HB2 H 3.14 . 1 329 . 70 PHE HB3 H 3.14 . 1 330 . 70 PHE HD1 H 7.3 . 1 331 . 70 PHE HD2 H 7.3 . 1 332 . 70 PHE HE1 H 7.33 . 1 333 . 70 PHE HE2 H 7.33 . 1 334 . 70 PHE HZ H 7.16 . 1 335 . 71 PHE H H 9.76 . 1 336 . 71 PHE HA H 4.15 . 1 337 . 71 PHE HB2 H 3.03 . 1 338 . 71 PHE HB3 H 3.03 . 1 339 . 71 PHE HD1 H 7.26 . 1 340 . 71 PHE HD2 H 7.26 . 1 341 . 71 PHE HE1 H 6.72 . 1 342 . 71 PHE HE2 H 6.72 . 1 343 . 71 PHE HZ H 7 . 1 344 . 72 THR H H 8.56 . 1 345 . 72 THR HA H 3.69 . 1 346 . 72 THR HB H 4.27 . 1 347 . 72 THR HG2 H 1.21 . 1 348 . 73 ASP H H 7.25 . 1 349 . 73 ASP HA H 4.49 . 1 350 . 73 ASP HB2 H 2.46 . 2 351 . 73 ASP HB3 H 2.6 . 2 352 . 74 LEU H H 8.4 . 1 353 . 74 LEU HA H 3.91 . 1 354 . 74 LEU HB2 H 1.9 . 1 355 . 74 LEU HB3 H 1.9 . 1 356 . 74 LEU HG H 1.61 . 1 357 . 74 LEU HD1 H 1.04 . 2 358 . 74 LEU HD2 H 1.24 . 2 359 . 75 ALA H H 8.12 . 1 360 . 75 ALA HA H 3.71 . 1 361 . 75 ALA HB H 1.13 . 1 362 . 76 PRO HA H 4.45 . 1 363 . 76 PRO HB2 H 1.79 . 2 364 . 76 PRO HB3 H 2.41 . 2 365 . 76 PRO HG2 H 1.97 . 1 366 . 76 PRO HG3 H 1.97 . 1 367 . 76 PRO HD2 H 3.58 . 1 368 . 76 PRO HD3 H 3.58 . 1 369 . 77 LYS H H 8.19 . 1 370 . 77 LYS HA H 4.38 . 1 371 . 77 LYS HB2 H 1.87 . 1 372 . 77 LYS HB3 H 1.87 . 1 373 . 78 LEU H H 7.59 . 1 374 . 78 LEU HA H 4.22 . 1 375 . 78 LEU HB2 H 2.09 . 1 376 . 78 LEU HB3 H 2.09 . 1 377 . 78 LEU HD1 H .66 . 2 378 . 78 LEU HD2 H .86 . 2 379 . 79 LYS H H 7.02 . 1 380 . 79 LYS HA H 3.57 . 1 381 . 79 LYS HB2 H 1.85 . 2 382 . 79 LYS HB3 H 1.97 . 2 383 . 79 LYS HD2 H 1.58 . 1 384 . 79 LYS HD3 H 1.58 . 1 385 . 79 LYS HE2 H 3.06 . 1 386 . 79 LYS HE3 H 3.06 . 1 387 . 80 GLY H H 7.79 . 1 388 . 80 GLY HA2 H 3.88 . 2 389 . 80 GLY HA3 H 4.19 . 2 390 . 81 LYS H H 8.16 . 1 391 . 81 LYS HA H 4.71 . 1 392 . 81 LYS HB2 H 1.95 . 1 393 . 81 LYS HB3 H 1.95 . 1 394 . 81 LYS HG2 H 1.39 . 1 395 . 81 LYS HG3 H 1.39 . 1 396 . 81 LYS HD2 H 1.66 . 1 397 . 81 LYS HD3 H 1.66 . 1 398 . 82 LYS H H 7.96 . 1 399 . 82 LYS HA H 4.94 . 1 400 . 82 LYS HB2 H 2.17 . 1 401 . 82 LYS HB3 H 2.17 . 1 402 . 82 LYS HG2 H 1.42 . 2 403 . 82 LYS HG3 H 1.55 . 2 404 . 82 LYS HD2 H 1.68 . 1 405 . 82 LYS HD3 H 1.68 . 1 406 . 82 LYS HE2 H 3.05 . 1 407 . 82 LYS HE3 H 3.05 . 1 408 . 83 VAL H H 8.86 . 1 409 . 83 VAL HA H 5.75 . 1 410 . 83 VAL HB H 1.57 . 1 411 . 83 VAL HG1 H .86 . 1 412 . 83 VAL HG2 H .86 . 1 413 . 84 GLY H H 9.34 . 1 414 . 84 GLY HA2 H 3.3 . 2 415 . 84 GLY HA3 H 5.14 . 2 416 . 85 LEU H H 7.33 . 1 417 . 85 LEU HA H 5.49 . 1 418 . 85 LEU HB2 H .39 . 2 419 . 85 LEU HB3 H 1.48 . 2 420 . 85 LEU HG H .91 . 1 421 . 85 LEU HD1 H .4 . 2 422 . 85 LEU HD2 H .01 . 2 423 . 86 PHE H H 9.37 . 1 424 . 86 PHE HA H 6.05 . 1 425 . 86 PHE HB2 H 2.89 . 2 426 . 86 PHE HB3 H 3.12 . 2 427 . 86 PHE HD1 H 6.68 . 1 428 . 86 PHE HD2 H 7.09 . 1 429 . 86 PHE HE1 H 6.83 . 1 430 . 86 PHE HE2 H 7.32 . 1 431 . 86 PHE HZ H 6.83 . 1 432 . 87 GLY H H 8.16 . 1 433 . 87 GLY HA2 H 4.01 . 2 434 . 87 GLY HA3 H 5.18 . 2 435 . 88 SER H H 6.56 . 1 436 . 88 SER HA H 6.09 . 1 437 . 88 SER HB2 H 3.7 . 1 438 . 88 SER HB3 H 3.7 . 1 439 . 88 SER HG H 6.64 . 1 440 . 89 TYR H H 8.32 . 1 441 . 89 TYR HA H 5.25 . 1 442 . 89 TYR HB2 H 2.74 . 2 443 . 89 TYR HB3 H 2.84 . 2 444 . 89 TYR HD1 H 7.1 . 1 445 . 89 TYR HD2 H 7.1 . 1 446 . 89 TYR HE1 H 6.65 . 1 447 . 89 TYR HE2 H 6.65 . 1 448 . 90 GLY H H 8.67 . 1 449 . 90 GLY HA2 H 3.72 . 2 450 . 90 GLY HA3 H 4.69 . 2 451 . 91 TRP H H 6.83 . 1 452 . 91 TRP HA H 4.92 . 1 453 . 91 TRP HB2 H 3.38 . 1 454 . 91 TRP HB3 H 3.38 . 1 455 . 91 TRP HD1 H 7.12 . 1 456 . 91 TRP HE1 H 10.13 . 1 457 . 91 TRP HE3 H 7.6 . 1 458 . 91 TRP HZ2 H 6.45 . 1 459 . 91 TRP HZ3 H 6.8 . 1 460 . 91 TRP HH2 H 5.61 . 1 461 . 92 GLY H H 8.26 . 1 462 . 92 GLY HA2 H 4.47 . 1 463 . 92 GLY HA3 H 4.47 . 1 464 . 93 SER H H 9.61 . 1 465 . 93 SER HA H 4.8 . 1 466 . 93 SER HB2 H 3.9 . 2 467 . 93 SER HB3 H 3.99 . 2 468 . 94 GLY H H 9.22 . 1 469 . 94 GLY HA2 H 3.58 . 2 470 . 94 GLY HA3 H 4.04 . 2 471 . 95 GLU H H 9.36 . 1 472 . 95 GLU HA H 4.05 . 1 473 . 95 GLU HB2 H 2.09 . 2 474 . 95 GLU HB3 H 2.24 . 2 475 . 95 GLU HG2 H 2.4 . 2 476 . 95 GLU HG3 H 2.49 . 2 477 . 96 TRP H H 9.43 . 1 478 . 96 TRP HA H 4.43 . 1 479 . 96 TRP HB2 H 2.96 . 2 480 . 96 TRP HB3 H 3.21 . 2 481 . 96 TRP HD1 H 6.33 . 1 482 . 96 TRP HE1 H 8.96 . 1 483 . 96 TRP HE3 H 7.42 . 1 484 . 96 TRP HZ2 H 7.38 . 1 485 . 96 TRP HZ3 H 6.6 . 1 486 . 96 TRP HH2 H 7.1 . 1 487 . 97 MET H H 6.88 . 1 488 . 97 MET HA H 3.98 . 1 489 . 97 MET HB2 H .16 . 2 490 . 97 MET HB3 H 1.42 . 2 491 . 97 MET HG2 H 2.03 . 2 492 . 97 MET HG3 H 2.09 . 2 493 . 98 ASP H H 7.26 . 1 494 . 98 ASP HA H 4.25 . 1 495 . 98 ASP HB2 H 2.69 . 1 496 . 98 ASP HB3 H 2.69 . 1 497 . 99 ALA H H 7.67 . 1 498 . 99 ALA HA H 4.22 . 1 499 . 99 ALA HB H 1.55 . 1 500 . 100 TRP H H 8.31 . 1 501 . 100 TRP HA H 4.43 . 1 502 . 100 TRP HB2 H 3 . 2 503 . 100 TRP HB3 H 3.28 . 2 504 . 100 TRP HD1 H 6.38 . 1 505 . 100 TRP HE1 H 6.17 . 1 506 . 100 TRP HE3 H 7 . 1 507 . 100 TRP HZ2 H 6.72 . 1 508 . 100 TRP HH2 H 7.34 . 1 509 . 101 LYS H H 9.11 . 1 510 . 101 LYS HA H 3.5 . 1 511 . 101 LYS HB2 H 1.58 . 2 512 . 101 LYS HB3 H 1.92 . 2 513 . 101 LYS HG2 H 1.12 . 2 514 . 101 LYS HG3 H 1.31 . 2 515 . 101 LYS HD2 H 1.58 . 1 516 . 101 LYS HD3 H 1.58 . 1 517 . 101 LYS HE2 H 2.84 . 1 518 . 101 LYS HE3 H 2.84 . 1 519 . 102 GLN H H 7.59 . 1 520 . 102 GLN HA H 4.11 . 1 521 . 102 GLN HB2 H 2.22 . 1 522 . 102 GLN HB3 H 2.22 . 1 523 . 103 ARG H H 8.21 . 1 524 . 103 ARG HA H 4.24 . 1 525 . 104 THR H H 8.49 . 1 526 . 104 THR HA H 3.98 . 1 527 . 104 THR HB H 4.06 . 1 528 . 104 THR HG1 H 3.68 . 1 529 . 104 THR HG2 H .96 . 1 530 . 105 GLU H H 9.06 . 1 531 . 105 GLU HA H 4.11 . 1 532 . 105 GLU HB2 H 2.11 . 2 533 . 105 GLU HB3 H 2.25 . 2 534 . 105 GLU HG2 H 2.52 . 1 535 . 105 GLU HG3 H 2.52 . 1 536 . 106 ASP H H 8.24 . 1 537 . 106 ASP HA H 4.57 . 1 538 . 106 ASP HB2 H 2.79 . 2 539 . 106 ASP HB3 H 2.93 . 2 540 . 107 THR H H 7.47 . 1 541 . 107 THR HA H 4.31 . 1 542 . 107 THR HB H 4.41 . 1 543 . 107 THR HG1 H 5.38 . 1 544 . 107 THR HG2 H 1.51 . 1 545 . 108 GLY H H 7.96 . 1 546 . 108 GLY HA2 H 3.9 . 2 547 . 108 GLY HA3 H 4.42 . 2 548 . 109 ALA H H 7.54 . 1 549 . 109 ALA HA H 4.71 . 1 550 . 109 ALA HB H 1.23 . 1 551 . 110 THR H H 8.88 . 1 552 . 110 THR HA H 4.35 . 1 553 . 110 THR HB H 3.96 . 1 554 . 110 THR HG2 H 1.13 . 1 555 . 111 VAL H H 9 . 1 556 . 111 VAL HA H 5.05 . 1 557 . 111 VAL HB H 2.08 . 1 558 . 111 VAL HG1 H .77 . 1 559 . 111 VAL HG2 H .77 . 1 560 . 112 ILE H H 8.87 . 1 561 . 112 ILE HA H 4.2 . 1 562 . 112 ILE HB H 1.91 . 1 563 . 112 ILE HG12 H .86 . 2 564 . 112 ILE HG13 H 1.06 . 2 565 . 112 ILE HG2 H .68 . 1 566 . 112 ILE HD1 H .55 . 1 567 . 113 GLY H H 6.93 . 1 568 . 113 GLY HA2 H 3.95 . 2 569 . 113 GLY HA3 H 4.12 . 2 570 . 114 THR H H 8.03 . 1 571 . 114 THR HA H 5.82 . 1 572 . 114 THR HB H 3.96 . 1 573 . 114 THR HG2 H .91 . 1 574 . 115 ALA H H 8.42 . 1 575 . 115 ALA HA H 4.87 . 1 576 . 115 ALA HB H 1.13 . 1 577 . 116 ILE H H 8.53 . 1 578 . 116 ILE HA H 5.93 . 1 579 . 116 ILE HB H 2.22 . 1 580 . 116 ILE HG12 H 1.15 . 2 581 . 116 ILE HG13 H 1.67 . 2 582 . 116 ILE HG2 H .78 . 1 583 . 116 ILE HD1 H .6 . 1 584 . 117 VAL H H 7.63 . 1 585 . 117 VAL HA H 4.42 . 1 586 . 117 VAL HB H 2.14 . 1 587 . 117 VAL HG1 H .72 . 2 588 . 117 VAL HG2 H .9 . 2 589 . 118 ASN H H 8.47 . 1 590 . 118 ASN HA H 3.78 . 1 591 . 118 ASN HB2 H 2.3 . 2 592 . 118 ASN HB3 H 2.49 . 2 593 . 118 ASN HD21 H 7.14 . 1 594 . 118 ASN HD22 H 6 . 1 595 . 119 GLU H H 8.77 . 1 596 . 119 GLU HA H 3.4 . 1 597 . 119 GLU HB2 H 2.15 . 2 598 . 119 GLU HB3 H 2.39 . 2 599 . 119 GLU HG2 H 2.03 . 1 600 . 119 GLU HG3 H 2.03 . 1 601 . 120 MET H H 7.42 . 1 602 . 120 MET HA H 4.52 . 1 603 . 120 MET HB2 H 2.04 . 1 604 . 120 MET HB3 H 2.04 . 1 605 . 120 MET HG2 H 2.57 . 2 606 . 120 MET HG3 H 2.68 . 2 607 . 121 PRO HA H 4.46 . 1 608 . 121 PRO HD2 H 3.49 . 2 609 . 121 PRO HD3 H 4.39 . 2 610 . 122 ASP H H 8.05 . 1 611 . 122 ASP HA H 4.55 . 1 612 . 122 ASP HB2 H 2.41 . 2 613 . 122 ASP HB3 H 2.68 . 2 614 . 123 ASN H H 10.49 . 1 615 . 123 ASN HA H 4.04 . 1 616 . 123 ASN HB2 H 2.79 . 2 617 . 123 ASN HB3 H 2.9 . 2 618 . 124 ALA H H 9.21 . 1 619 . 124 ALA HA H 4.54 . 1 620 . 124 ALA HB H 1.68 . 1 621 . 125 PRO HA H 4.29 . 1 622 . 125 PRO HB2 H 2.02 . 2 623 . 125 PRO HB3 H 2.42 . 2 624 . 125 PRO HG2 H 2.18 . 1 625 . 125 PRO HG3 H 2.18 . 1 626 . 125 PRO HD2 H 4.15 . 2 627 . 125 PRO HD3 H 4.21 . 2 628 . 126 GLU H H 10.32 . 1 629 . 126 GLU HA H 4.07 . 1 630 . 126 GLU HB2 H 1.84 . 2 631 . 126 GLU HB3 H 1.99 . 2 632 . 126 GLU HG2 H 2.43 . 2 633 . 126 GLU HG3 H 2.97 . 2 634 . 127 CYS H H 7.07 . 1 635 . 127 CYS HA H 3.6 . 1 636 . 127 CYS HB2 H 2.6 . 2 637 . 127 CYS HB3 H 3.31 . 2 638 . 127 CYS HG H 1.9 . 1 639 . 128 LYS H H 6.91 . 1 640 . 128 LYS HA H 3.73 . 1 641 . 128 LYS HB2 H 1.77 . 2 642 . 128 LYS HB3 H 1.86 . 2 643 . 128 LYS HG2 H 1.29 . 2 644 . 128 LYS HG3 H 1.36 . 2 645 . 128 LYS HD2 H 1.6 . 1 646 . 128 LYS HD3 H 1.6 . 1 647 . 128 LYS HE2 H 2.94 . 1 648 . 128 LYS HE3 H 2.94 . 1 649 . 129 GLU H H 8.37 . 1 650 . 129 GLU HA H 3.97 . 1 651 . 129 GLU HB2 H 2.01 . 1 652 . 129 GLU HB3 H 2.01 . 1 653 . 129 GLU HG2 H 2.23 . 2 654 . 129 GLU HG3 H 2.37 . 2 655 . 130 LEU H H 7.33 . 1 656 . 130 LEU HA H 4.18 . 1 657 . 130 LEU HG H 1.33 . 1 658 . 130 LEU HD1 H .67 . 2 659 . 130 LEU HD2 H .71 . 2 660 . 131 GLY H H 8 . 1 661 . 131 GLY HA2 H 3.45 . 2 662 . 131 GLY HA3 H 3.54 . 2 663 . 132 GLU H H 8.32 . 1 664 . 132 GLU HA H 3.7 . 1 665 . 132 GLU HB2 H 1.91 . 2 666 . 132 GLU HB3 H 2.05 . 2 667 . 132 GLU HG2 H 2.42 . 1 668 . 132 GLU HG3 H 2.42 . 1 669 . 133 ALA H H 7.84 . 1 670 . 133 ALA HA H 4.01 . 1 671 . 133 ALA HB H 1.43 . 1 672 . 134 ALA H H 8.28 . 1 673 . 134 ALA HA H 3.77 . 1 674 . 134 ALA HB H 1.34 . 1 675 . 135 ALA H H 7.82 . 1 676 . 135 ALA HA H 3.79 . 1 677 . 135 ALA HB H 1.48 . 1 678 . 136 LYS H H 7.13 . 1 679 . 136 LYS HA H 4.4 . 1 680 . 136 LYS HB2 H 1.65 . 2 681 . 136 LYS HB3 H 1.73 . 2 682 . 136 LYS HG2 H 1.5 . 1 683 . 136 LYS HG3 H 1.5 . 1 684 . 136 LYS HD2 H 1.95 . 1 685 . 136 LYS HD3 H 1.95 . 1 686 . 136 LYS HE2 H 2.96 . 1 687 . 136 LYS HE3 H 2.96 . 1 688 . 137 ALA H H 7.04 . 1 689 . 137 ALA HA H 3.99 . 1 690 . 137 ALA HB H 1.41 . 1 stop_ save_