data_4391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isolation, purification, 1H NMR assignments and secondary structure characterization of a neurotoxin from Bungarus candidus ; _BMRB_accession_number 4391 _BMRB_flat_file_name bmr4391.str _Entry_type original _Submission_date 1999-09-08 _Accession_date 1999-09-09 _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 Venkitakrishnan Rani Parvathy . 2 Chary Kandala V.R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 347 "13C chemical shifts" 182 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-08-07 original author . stop_ _Original_release_date 2000-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Isolation, purification, 1H NMR assignments and secondary structure characterization of a neurotoxin from Bungarus candidus ; _Citation_status 'in preparation' _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 Venkitakrishnan Rani Parvathy . 2 Chary Kandala V.R. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details 'in preparation' loop_ _Keyword betasheet neurotoxin 'secondary structure' stop_ save_ ################################## # Molecular system description # ################################## save_long_neurotoxin _Saveframe_category molecular_system _Mol_system_name candoxin _Abbreviation_common 'long neurotoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label candoxin $candoxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Post synaptic neurotoxin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_candoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'long neurotoxin' _Abbreviation_common neurotoxin _Molecular_mass 7334.67 _Mol_thiol_state 'all disulfide bound' _Details ; NMR study of a neurotoxin with a unique disulfide bridge in loop I. ; ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MKCKICNFDTCRAGELKVCA SGEKYCFKESWREARGTRIE RGCAATCPKGSVYGLYVLCC TTDDCN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 CYS 4 LYS 5 ILE 6 CYS 7 ASN 8 PHE 9 ASP 10 THR 11 CYS 12 ARG 13 ALA 14 GLY 15 GLU 16 LEU 17 LYS 18 VAL 19 CYS 20 ALA 21 SER 22 GLY 23 GLU 24 LYS 25 TYR 26 CYS 27 PHE 28 LYS 29 GLU 30 SER 31 TRP 32 ARG 33 GLU 34 ALA 35 ARG 36 GLY 37 THR 38 ARG 39 ILE 40 GLU 41 ARG 42 GLY 43 CYS 44 ALA 45 ALA 46 THR 47 CYS 48 PRO 49 LYS 50 GLY 51 SER 52 VAL 53 TYR 54 GLY 55 LEU 56 TYR 57 VAL 58 LEU 59 CYS 60 CYS 61 THR 62 THR 63 ASP 64 ASP 65 CYS 66 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 1JGK "Solution Structure Of Candoxin" 100.00 66 100.00 100.00 6.46e-39 EMBL CAA06886 "neurotoxin-like protein [Bungarus multicinctus]" 100.00 87 96.97 98.48 2.04e-37 EMBL CAA35776 "unnamed protein product [Bungarus multicinctus]" 100.00 87 98.48 100.00 7.35e-39 EMBL CAD56380 "neurotoxin protein BM10-1 precursor [Bungarus multicinctus]" 100.00 87 98.48 100.00 7.35e-39 GB AAN16112 "candoxin [Bungarus candidus]" 100.00 87 100.00 100.00 1.99e-39 GB ADN67590 "three-finger toxin precursor [Bungarus multicinctus]" 60.61 88 100.00 100.00 6.39e-20 SP P15818 "RecName: Full=Long neurotoxin homolog; AltName: Full=BM10-1; Flags: Precursor" 100.00 87 98.48 100.00 7.35e-39 SP P81783 "RecName: Full=Candoxin; Flags: Precursor" 100.00 87 100.00 100.00 1.99e-39 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 $candoxin 'Malayan Krait' 92438 Eukaryota Metazoa Bungarus candidus 'snake venom' 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 $candoxin 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $candoxin 4 mM . stop_ save_ ####################### # Sample conditions # ####################### save_condition-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details 'Chemical shift of solvent was used for referencing' 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 glucose C 13 . ppm . . . . . . DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 'ammonium chloride' N 15 nitrogen ppm . . . . . . 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_csh1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name candoxin _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 4.37 0.01 1 2 . 1 MET HB2 H 1.95 0.01 2 3 . 1 MET HB3 H 2.11 0.01 2 4 . 1 MET HG2 H 2.41 0.01 2 5 . 1 MET HE H 1.9 0.01 1 6 . 1 MET CA C 54.51 0.05 1 7 . 1 MET CB C 33.58 0.05 1 8 . 1 MET CG C 33.9 0.05 1 9 . 1 MET CE C 18.244 0.05 1 10 . 2 LYS H H 7.93 0.01 1 11 . 2 LYS HA H 5.52 0.01 1 12 . 2 LYS HB2 H 1.6 0.01 2 13 . 2 LYS HB3 H 1.51 0.01 2 14 . 2 LYS HG2 H 1.43 0.01 2 15 . 2 LYS HG3 H 1.3 0.01 2 16 . 2 LYS HD2 H 0.83 0.01 2 17 . 2 LYS HE2 H 2.88 0.01 2 18 . 2 LYS HZ H 7.76 0.01 1 19 . 2 LYS CA C 53.73 0.05 1 20 . 2 LYS CB C 36.4 0.05 1 21 . 2 LYS CG C 24.86 0.05 1 22 . 2 LYS CE C 41.75 0.05 1 23 . 2 LYS N N 114.16 0.05 1 24 . 3 CYS H H 8.51 0.01 1 25 . 3 CYS HA H 5.08 0.01 1 26 . 3 CYS HB2 H 2.98 0.01 2 27 . 3 CYS HB3 H 2.48 0.01 2 28 . 3 CYS CA C 52.13 0.05 1 29 . 3 CYS CB C 42.35 0.05 1 30 . 3 CYS N N 120.83 0.05 1 31 . 4 LYS H H 9.2 0.01 1 32 . 4 LYS HA H 4.58 0.01 1 33 . 4 LYS HB2 H 1.68 0.01 2 34 . 4 LYS HB3 H 1.5 0.01 2 35 . 4 LYS HG2 H 1.29 0.01 2 36 . 4 LYS HD2 H 2.99 0.01 2 37 . 4 LYS HE2 H 2.99 0.01 2 38 . 4 LYS HZ H 7.35 0.01 1 39 . 4 LYS CA C 57.80 0.05 1 40 . 4 LYS CB C 34.71 0.05 1 41 . 4 LYS CG C 25.76 0.05 1 42 . 4 LYS CE C 41.98 0.05 1 43 . 4 LYS N N 128.21 0.05 1 44 . 5 ILE H H 8.06 0.01 1 45 . 5 ILE HA H 4.56 0.01 1 46 . 5 ILE HB H 1.1 0.01 1 47 . 5 ILE HG2 H 0.83 0.01 1 48 . 5 ILE HD1 H 0.86 0.01 1 49 . 5 ILE CA C 56.76 0.05 1 50 . 5 ILE CG1 C 28.03 0.05 2 51 . 5 ILE CG2 C 17.48 0.05 2 52 . 5 ILE CD1 C 13.79 0.05 1 53 . 5 ILE N N 123.42 0.05 1 54 . 6 CYS H H 7.88 0.01 1 55 . 6 CYS HA H 4.19 0.01 1 56 . 6 CYS HB2 H 3.32 0.01 2 57 . 6 CYS HB3 H 3.28 0.01 2 58 . 6 CYS CA C 56.79 0.05 1 59 . 6 CYS CB C 42.73 0.05 1 60 . 6 CYS N N 122.51 0.05 1 61 . 7 ASN H H 8.58 0.01 1 62 . 7 ASN HA H 4.94 0.01 1 63 . 7 ASN HB2 H 3.07 0.01 2 64 . 7 ASN HB3 H 2.85 0.01 2 65 . 7 ASN HD21 H 7.58 0.01 2 66 . 7 ASN CA C 62.13 0.05 1 67 . 7 ASN CB C 38.65 0.05 1 68 . 7 ASN ND2 N 124.77 0.05 1 69 . 8 PHE H H 7.42 0.01 1 70 . 8 PHE HA H 4.92 0.01 1 71 . 8 PHE HB2 H 3.5 0.01 2 72 . 8 PHE HB3 H 3.13 0.01 2 73 . 8 PHE HD1 H 7.37 0.01 3 74 . 8 PHE HE1 H 7.12 0.01 3 75 . 8 PHE HZ H 6.93 0.01 2 76 . 8 PHE CA C 52.44 0.05 1 77 . 8 PHE CB C 50.4 0.05 1 78 . 9 ASP H H 9.08 0.01 1 79 . 9 ASP HA H 4.45 0.01 1 80 . 9 ASP HB2 H 2.98 0.01 1 81 . 9 ASP HB3 H 2.98 0.01 1 82 . 9 ASP CA C 56.63 0.05 1 83 . 9 ASP CB C 40.32 0.05 1 84 . 9 ASP N N 128.61 0.05 1 85 . 10 THR H H 7.96 0.01 1 86 . 10 THR HA H 4.54 0.01 1 87 . 10 THR HB H 4.15 0.01 1 88 . 10 THR HG2 H 1.21 0.01 1 89 . 10 THR CA C 60.4 0.05 1 90 . 10 THR CB C 70.69 0.05 1 91 . 10 THR CG2 C 21.073 0.05 1 92 . 10 THR N N 127.86 0.05 1 93 . 11 CYS H H 8.85 0.01 1 94 . 11 CYS HA H 5.25 0.01 1 95 . 11 CYS HB2 H 3.62 0.01 2 96 . 11 CYS HB3 H 2.8 0.01 2 97 . 11 CYS CA C 53.88 0.05 1 98 . 11 CYS CB C 41.55 0.05 1 99 . 11 CYS N N 130.18 0.05 1 100 . 12 ARG H H 8.35 0.01 1 101 . 12 ARG HA H 4.42 0.01 1 102 . 12 ARG HB2 H 1.95 0.01 2 103 . 12 ARG HG2 H 1.73 0.01 2 104 . 12 ARG HG3 H 1.68 0.01 2 105 . 12 ARG HD2 H 3.26 0.01 2 106 . 12 ARG HE H 7.22 0.01 1 107 . 12 ARG CA C 55.9 0.05 1 108 . 12 ARG CB C 31.33 0.05 1 109 . 12 ARG CG C 27.47 0.05 1 110 . 12 ARG CD C 43.29 0.05 1 111 . 12 ARG N N 112.87 0.05 1 112 . 12 ARG NE N 114.98 0.05 1 113 . 13 ALA H H 8.68 0.01 1 114 . 13 ALA HA H 4.18 0.01 1 115 . 13 ALA HB H 1.44 0.01 1 116 . 13 ALA CA C 53.95 0.05 1 117 . 13 ALA CB C 18.35 0.05 1 118 . 13 ALA N N 129.27 0.05 1 119 . 14 GLY H H 8.64 0.01 1 120 . 14 GLY HA2 H 4.08 0.01 2 121 . 14 GLY HA3 H 3.88 0.01 2 122 . 14 GLY CA C 45.39 0.05 1 123 . 14 GLY N N 126.41 0.05 1 124 . 15 GLU H H 7.72 0.01 1 125 . 15 GLU HA H 4.49 0.01 1 126 . 15 GLU HB2 H 2.29 0.01 2 127 . 15 GLU HB3 H 2.18 0.01 2 128 . 15 GLU HG2 H 2.48 0.01 2 129 . 15 GLU CA C 55.47 0.05 1 130 . 15 GLU CB C 27.92 0.05 1 131 . 15 GLU CG C 33.29 0.05 1 132 . 16 LEU H H 8.05 0.01 1 133 . 16 LEU HA H 4.96 0.01 1 134 . 16 LEU HB2 H 1.58 0.01 2 135 . 16 LEU HB3 H 1.36 0.01 2 136 . 16 LEU HG H 1.48 0.01 2 137 . 16 LEU HD1 H 0.72 0.01 2 138 . 16 LEU HD2 H 0.78 0.01 2 139 . 16 LEU CA C 53.91 0.05 1 140 . 16 LEU CB C 45.1 0.05 1 141 . 16 LEU CG C 27.01 0.05 1 142 . 16 LEU CD1 C 25.06 0.05 2 143 . 16 LEU CD2 C 24.74 0.05 2 144 . 16 LEU N N 123.42 0.05 1 145 . 17 LYS H H 8.81 0.01 1 146 . 17 LYS HA H 4.68 0.01 1 147 . 17 LYS HB2 H 1.71 0.01 2 148 . 17 LYS HB3 H 1.68 0.01 2 149 . 17 LYS HG2 H 1.38 0.01 2 150 . 17 LYS HD2 H 1.55 0.01 2 151 . 17 LYS HE2 H 3.09 0.01 2 152 . 17 LYS HZ H 7.22 0.01 1 153 . 17 LYS CA C 54.054 0.05 1 154 . 17 LYS CB C 37.13 0.05 1 155 . 17 LYS CG C 24.93 0.05 1 156 . 17 LYS CE C 42.26 0.05 1 157 . 17 LYS N N 124.44 0.05 1 158 . 18 VAL H H 8.49 0.01 1 159 . 18 VAL HA H 4.24 0.01 1 160 . 18 VAL HB H 2.01 0.01 1 161 . 18 VAL HG2 H 1.03 0.01 2 162 . 18 VAL CA C 62.65 0.05 1 163 . 18 VAL CB C 33.18 0.05 1 164 . 18 VAL CG1 C 21.08 0.05 2 165 . 18 VAL CG2 C 21.85 0.05 2 166 . 18 VAL N N 127.65 0.05 1 167 . 19 CYS H H 8.74 0.01 1 168 . 19 CYS HA H 4.75 0.01 1 169 . 19 CYS HB2 H 3.58 0.01 2 170 . 19 CYS HB3 H 2.78 0.01 2 171 . 19 CYS CA C 54.55 0.05 1 172 . 19 CYS CB C 38.29 0.05 1 173 . 19 CYS N N 114.68 0.05 1 174 . 20 ALA H H 8.05 0.01 1 175 . 20 ALA HA H 4.39 0.01 1 176 . 20 ALA HB H 1.45 0.01 1 177 . 20 ALA CA C 52.12 0.05 1 178 . 20 ALA CB C 19.3 0.05 1 179 . 20 ALA N N 123.42 0.05 1 180 . 21 SER H H 8.62 0.01 1 181 . 21 SER HA H 4.18 0.01 1 182 . 21 SER HB2 H 3.92 0.01 1 183 . 21 SER HB3 H 3.92 0.01 1 184 . 21 SER CA C 62.1 0.05 1 185 . 21 SER CB C 62.79 0.05 1 186 . 21 SER N N 110.79 0.05 1 187 . 22 GLY H H 8.78 0.01 1 188 . 22 GLY HA2 H 4.21 0.01 2 189 . 22 GLY HA3 H 3.86 0.01 2 190 . 22 GLY CA C 45.03 0.05 1 191 . 22 GLY N N 130.46 0.05 1 192 . 23 GLU H H 7.78 0.01 1 193 . 23 GLU HA H 4.32 0.01 1 194 . 23 GLU HB2 H 2.42 0.01 2 195 . 23 GLU HB3 H 2.12 0.01 2 196 . 23 GLU HG2 H 1.79 0.01 2 197 . 23 GLU CA C 56.12 0.05 1 198 . 23 GLU CB C 33.87 0.05 1 199 . 23 GLU CG C 31.71 0.05 1 200 . 23 GLU N N 111.96 0.05 1 201 . 24 LYS H H 7.76 0.01 1 202 . 24 LYS HA H 4.32 0.01 1 203 . 24 LYS HB2 H 1.52 0.01 2 204 . 24 LYS HB3 H 1.42 0.01 2 205 . 24 LYS HG2 H 1.04 0.01 2 206 . 24 LYS HD2 H 1.17 0.01 2 207 . 24 LYS HE2 H 2.98 0.01 2 208 . 24 LYS HZ H 7.56 0.01 1 209 . 24 LYS CA C 56.2 0.05 1 210 . 24 LYS CB C 33.72 0.05 1 211 . 24 LYS CG C 24.48 0.05 1 212 . 24 LYS CD C 24.51 0.05 1 213 . 24 LYS CE C 41.91 0.05 1 214 . 24 LYS N N 123.10 0.05 1 215 . 25 TYR H H 8.11 0.01 1 216 . 25 TYR HA H 5.23 0.01 1 217 . 25 TYR HB2 H 3.18 0.01 2 218 . 25 TYR HB3 H 2.64 0.01 2 219 . 25 TYR HD1 H 6.8 0.01 3 220 . 25 TYR HE1 H 6.65 0.01 3 221 . 25 TYR HH H 6.8 0.01 1 222 . 25 TYR CA C 57.21 0.05 1 223 . 25 TYR CB C 41.62 0.05 1 224 . 25 TYR N N 117.34 0.05 1 225 . 26 CYS H H 8.9 0.01 1 226 . 26 CYS HA H 6 0.01 1 227 . 26 CYS HB2 H 3.12 0.01 2 228 . 26 CYS HB3 H 2.98 0.01 2 229 . 26 CYS CA C 52.56 0.05 1 230 . 26 CYS CB C 38.72 0.05 1 231 . 26 CYS N N 118.54 0.05 1 232 . 27 PHE H H 9.01 0.01 1 233 . 27 PHE HA H 6.3 0.01 1 234 . 27 PHE HB2 H 3.08 0.01 2 235 . 27 PHE HB3 H 2.77 0.01 2 236 . 27 PHE HD1 H 6.82 0.01 3 237 . 27 PHE HE1 H 7.2 0.01 3 238 . 27 PHE HZ H 6.9 0.01 1 239 . 27 PHE CA C 55.81 0.05 1 240 . 27 PHE CB C 44.45 0.05 1 241 . 27 PHE N N 123.03 0.05 1 242 . 28 LYS H H 9.47 0.01 1 243 . 28 LYS HA H 5.18 0.01 1 244 . 28 LYS HB2 H 1.95 0.01 1 245 . 28 LYS HB3 H 1.95 0.01 1 246 . 28 LYS HG2 H 1.38 0.01 2 247 . 28 LYS HG3 H 1.25 0.01 2 248 . 28 LYS HD2 H 1.78 0.01 2 249 . 28 LYS HD3 H 1.62 0.01 2 250 . 28 LYS HE2 H 2.88 0.01 2 251 . 28 LYS HZ H 7.59 0.01 1 252 . 28 LYS CA C 56.02 0.05 1 253 . 28 LYS CB C 36.64 0.05 1 254 . 28 LYS CG C 24.86 0.05 1 255 . 28 LYS CE C 41.75 0.05 1 256 . 28 LYS N N 128.82 0.05 1 257 . 29 GLU H H 9.9 0.01 1 258 . 29 GLU HA H 5.18 0.01 1 259 . 29 GLU HB2 H 2.12 0.01 2 260 . 29 GLU HB3 H 1.88 0.01 2 261 . 29 GLU HG2 H 2.34 0.01 2 262 . 29 GLU CA C 54.01 0.05 1 263 . 29 GLU CB C 32.42 0.05 1 264 . 29 GLU CG C 33.53 0.05 1 265 . 29 GLU N N 131.11 0.05 1 266 . 30 SER H H 8.92 0.01 1 267 . 30 SER HA H 5.63 0.01 1 268 . 30 SER HB2 H 3.73 0.01 2 269 . 30 SER HB3 H 3.77 0.01 2 270 . 30 SER CA C 56.53 0.05 1 271 . 30 SER CB C 65.55 0.05 1 272 . 30 SER N N 133.10 0.05 1 273 . 31 TRP H H 9.26 0.01 1 274 . 31 TRP HA H 5.12 0.01 1 275 . 31 TRP HB2 H 3.39 0.01 2 276 . 31 TRP HB3 H 3.24 0.01 2 277 . 31 TRP HD1 H 7.17 0.01 1 278 . 31 TRP HE1 H 9.93 0.01 1 279 . 31 TRP HE3 H 7.33 0.01 2 280 . 31 TRP HZ2 H 7.37 0.01 1 281 . 31 TRP HZ3 H 6.93 0.01 2 282 . 31 TRP HH2 H 7.11 0.01 1 283 . 31 TRP CA C 57.01 0.05 1 284 . 31 TRP CB C 31.76 0.05 1 285 . 31 TRP N N 124.95 0.05 1 286 . 31 TRP NE1 N 132.18 0.05 1 287 . 32 ARG H H 8.83 0.01 1 288 . 32 ARG HA H 4.55 0.01 1 289 . 32 ARG HB2 H 1.94 0.01 2 290 . 32 ARG HB3 H 1.88 0.01 2 291 . 32 ARG HG2 H 1.75 0.01 2 292 . 32 ARG HG3 H 1.68 0.01 2 293 . 32 ARG HD2 H 3.22 0.01 2 294 . 32 ARG HE H 7.16 0.01 1 295 . 32 ARG HH11 H 7.1 0.01 4 296 . 32 ARG CA C 59.09 0.05 1 297 . 32 ARG CB C 30.68 0.05 1 298 . 32 ARG CG C 29.35 0.05 1 299 . 32 ARG CD C 43.37 0.05 1 300 . 32 ARG N N 130.24 0.05 1 301 . 32 ARG NE N 114.98 0.05 1 302 . 33 GLU H H 8.3 0.01 1 303 . 33 GLU HA H 4.76 0.01 1 304 . 33 GLU HB2 H 2.29 0.01 2 305 . 33 GLU HB3 H 1.98 0.01 2 306 . 33 GLU HG2 H 2.43 0.01 2 307 . 33 GLU CA C 54.10 0.05 1 308 . 33 GLU CB C 30.17 0.05 1 309 . 33 GLU CG C 32.49 0.05 1 310 . 33 GLU N N 126.47 0.05 1 311 . 34 ALA H H 8.72 0.01 1 312 . 34 ALA HA H 4.18 0.01 2 313 . 34 ALA HB H 1.51 0.01 1 314 . 34 ALA CA C 53.95 0.05 1 315 . 34 ALA CB C 18.21 0.05 1 316 . 34 ALA N N 127.71 0.05 1 317 . 35 ARG H H 8.12 0.01 1 318 . 35 ARG HA H 4.46 0.01 1 319 . 35 ARG HB2 H 2.03 0.01 2 320 . 35 ARG HB3 H 1.8 0.01 2 321 . 35 ARG HG2 H 1.65 0.01 2 322 . 35 ARG HD2 H 3.25 0.01 2 323 . 35 ARG HE H 7.23 0.01 1 324 . 35 ARG CA C 55.67 0.05 1 325 . 35 ARG CB C 30.39 0.05 1 326 . 35 ARG CG C 28.95 0.05 1 327 . 35 ARG CD C 43.37 0.05 1 328 . 35 ARG N N 114.73 0.05 1 329 . 35 ARG NE N 114.98 0.05 1 330 . 36 GLY H H 7.82 0.01 1 331 . 36 GLY HA2 H 4.25 0.01 2 332 . 36 GLY HA3 H 4.04 0.01 2 333 . 36 GLY CA C 45.03 0.05 1 334 . 36 GLY N N 123.10 0.05 1 335 . 37 THR H H 8.39 0.01 1 336 . 37 THR HA H 4.96 0.01 1 337 . 37 THR HB H 4.05 0.01 1 338 . 37 THR HG2 H 1.17 0.01 1 339 . 37 THR CA C 57.59 0.05 1 340 . 37 THR CB C 71.27 0.05 1 341 . 37 THR CG2 C 21.89 0.05 1 342 . 37 THR N N 118.10 0.05 1 343 . 38 ARG H H 8.88 0.01 1 344 . 38 ARG HA H 4.63 0.01 1 345 . 38 ARG HB2 H 1.43 0.01 2 346 . 38 ARG HB3 H 1.63 0.01 2 347 . 38 ARG HG2 H 1.56 0.01 2 348 . 38 ARG HG3 H 0.98 0.01 2 349 . 38 ARG HD2 H 3 0.01 2 350 . 38 ARG HD3 H 2.93 0.01 2 351 . 38 ARG HE H 6.83 0.01 1 352 . 38 ARG CA C 54.54 0.05 1 353 . 38 ARG CB C 32.27 0.05 1 354 . 38 ARG CG C 29.01 0.05 1 355 . 38 ARG CD C 43.12 0.05 1 356 . 38 ARG N N 125.87 0.05 1 357 . 38 ARG NE N 114.188 0.05 1 358 . 39 ILE H H 8.46 0.01 1 359 . 39 ILE HA H 5.33 0.01 1 360 . 39 ILE HB H 1.58 0.01 1 361 . 39 ILE HG12 H 1.07 0.01 2 362 . 39 ILE HG13 H 0.81 0.01 2 363 . 39 ILE HG2 H 0.18 0.01 1 364 . 39 ILE HD1 H -0.15 0.01 1 365 . 39 ILE CA C 59.82 0.05 1 366 . 39 ILE CB C 41.41 0.05 1 367 . 39 ILE CG2 C 18.66 0.05 1 368 . 39 ILE CD1 C 18.30 0.05 1 369 . 39 ILE N N 127.76 0.05 1 370 . 40 GLU H H 9.16 0.01 1 371 . 40 GLU HA H 4.92 0.01 1 372 . 40 GLU HB2 H 2.41 0.01 2 373 . 40 GLU HB3 H 2.28 0.01 2 374 . 40 GLU HG2 H 2.7 0.01 2 375 . 40 GLU HG3 H 2.58 0.01 2 376 . 40 GLU CA C 54.69 0.05 1 377 . 40 GLU CB C 32.85 0.05 1 378 . 40 GLU CG C 33.65 0.05 1 379 . 40 GLU N N 127.28 0.05 1 380 . 41 ARG H H 8.81 0.01 1 381 . 41 ARG HA H 4.89 0.01 1 382 . 41 ARG HB2 H 1.72 0.01 2 383 . 41 ARG HB3 H 1.62 0.01 2 384 . 41 ARG HG2 H 1.31 0.01 2 385 . 41 ARG HG3 H 1.25 0.01 2 386 . 41 ARG HD2 H 3.03 0.01 2 387 . 41 ARG HE H 7.67 0.01 1 388 . 41 ARG CA C 54.30 0.05 1 389 . 41 ARG CB C 37.13 0.05 1 390 . 41 ARG CG C 26.17 0.05 1 391 . 41 ARG CD C 42.11 0.05 1 392 . 41 ARG N N 126.55 0.05 1 393 . 42 GLY H H 6.4 0.01 1 394 . 42 GLY HA2 H 4.03 0.01 1 395 . 42 GLY HA3 H 3.92 0.01 1 396 . 42 GLY CA C 46.33 0.05 1 397 . 42 GLY N N 134.10 0.05 1 398 . 43 CYS H H 8.38 0.01 1 399 . 43 CYS HA H 5.81 0.01 1 400 . 43 CYS HB2 H 3.31 0.01 2 401 . 43 CYS HB3 H 2.91 0.01 2 402 . 43 CYS CA C 56.27 0.05 1 403 . 43 CYS CB C 47.86 0.05 1 404 . 43 CYS N N 118.71 0.05 1 405 . 44 ALA H H 9.54 0.01 1 406 . 44 ALA HA H 4.8 0.01 1 407 . 44 ALA HB H 1.56 0.01 1 408 . 44 ALA CA C 52.39 0.05 1 409 . 44 ALA CB C 23.5 0.05 1 410 . 44 ALA N N 125.39 0.05 1 411 . 45 ALA H H 9.09 0.01 1 412 . 45 ALA HA H 4.8 0.01 1 413 . 45 ALA HB H 1.62 0.01 1 414 . 45 ALA CA C 54.64 0.05 1 415 . 45 ALA CB C 19.66 0.05 1 416 . 45 ALA N N 127.41 0.05 1 417 . 46 THR H H 7.5 0.01 1 418 . 46 THR HA H 4.4 0.01 1 419 . 46 THR HB H 3.96 0.01 1 420 . 46 THR HG2 H 1.16 0.01 1 421 . 46 THR CA C 59.55 0.05 1 422 . 46 THR CB C 71.2 0.05 1 423 . 46 THR CG2 C 21.47 0.05 1 424 . 46 THR N N 114.22 0.05 1 425 . 47 CYS H H 8.44 0.01 1 426 . 47 CYS HA H 4.29 0.01 1 427 . 47 CYS HB2 H 2.75 0.01 2 428 . 47 CYS HB3 H 2.24 0.01 2 429 . 47 CYS CA C 53.01 0.05 1 430 . 47 CYS CB C 38.8 0.05 1 431 . 47 CYS N N 126.58 0.05 1 432 . 48 PRO HA H 4.17 0.01 1 433 . 48 PRO HB2 H 1.98 0.01 2 434 . 48 PRO HB3 H 1.52 0.01 2 435 . 48 PRO HG2 H 1.23 0.01 2 436 . 48 PRO HG3 H 1.12 0.01 2 437 . 48 PRO HD2 H 3.48 0.01 2 438 . 48 PRO HD3 H 3.08 0.01 2 439 . 48 PRO CA C 60.4 0.05 1 440 . 48 PRO CB C 31.77 0.05 1 441 . 48 PRO CG C 26.7 0.05 1 442 . 48 PRO CD C 50.41 0.05 1 443 . 49 LYS H H 8.07 0.01 1 444 . 49 LYS HA H 4.22 0.01 1 445 . 49 LYS HB2 H 1.78 0.01 2 446 . 49 LYS HB3 H 1.65 0.01 2 447 . 49 LYS HG2 H 1.38 0.01 2 448 . 49 LYS HG3 H 1.45 0.01 2 449 . 49 LYS HD2 H 1.22 0.01 2 450 . 49 LYS HE2 H 2.98 0.01 2 451 . 49 LYS HZ H 7.8 0.01 1 452 . 49 LYS CA C 55.70 0.05 1 453 . 49 LYS CB C 29.81 0.05 1 454 . 49 LYS CG C 24.78 0.05 1 455 . 49 LYS CE C 41.98 0.05 1 456 . 50 GLY H H 8.36 0.01 1 457 . 50 GLY HA2 H 4.03 0.01 2 458 . 50 GLY HA3 H 3.76 0.01 2 459 . 50 GLY CA C 44.96 0.05 1 460 . 50 GLY N N 121.28 0.05 1 461 . 51 SER H H 8.44 0.01 1 462 . 51 SER HA H 4.63 0.01 1 463 . 51 SER HB2 H 3.98 0.01 2 464 . 51 SER HB3 H 3.81 0.01 2 465 . 51 SER CA C 55.06 0.05 1 466 . 51 SER CB C 64.24 0.05 1 467 . 51 SER N N 122.45 0.05 1 468 . 52 VAL H H 7.83 0.01 1 469 . 52 VAL HA H 4.17 0.01 1 470 . 52 VAL HB H 2.03 0.01 1 471 . 52 VAL HG1 H 0.88 0.01 2 472 . 52 VAL HG2 H 0.79 0.01 2 473 . 52 VAL CA C 62.97 0.05 1 474 . 52 VAL CB C 40.75 0.05 1 475 . 52 VAL CG1 C 20.11 0.05 2 476 . 52 VAL CG2 C 20.94 0.05 2 477 . 52 VAL N N 122.51 0.05 1 478 . 53 TYR H H 8.35 0.01 1 479 . 53 TYR HA H 4.49 0.01 1 480 . 53 TYR HB2 H 3.14 0.01 2 481 . 53 TYR HB3 H 3.04 0.01 2 482 . 53 TYR HD1 H 7.19 0.01 3 483 . 53 TYR HE1 H 7.32 0.01 3 484 . 53 TYR CA C 59.03 0.05 1 485 . 53 TYR CB C 38 0.05 1 486 . 53 TYR N N 115.13 0.05 1 487 . 54 GLY H H 8.13 0.01 1 488 . 54 GLY HA2 H 4.08 0.01 2 489 . 54 GLY HA3 H 3.61 0.01 2 490 . 54 GLY CA C 45.68 0.05 1 491 . 54 GLY N N 117.34 0.05 1 492 . 55 LEU H H 7.48 0.01 1 493 . 55 LEU HA H 4.75 0.01 1 494 . 55 LEU HB2 H 1.02 0.01 2 495 . 55 LEU HB3 H 1.58 0.01 2 496 . 55 LEU HG H 0.69 0.01 1 497 . 55 LEU HD1 H 0.11 0.01 2 498 . 55 LEU HD2 H 0.58 0.01 2 499 . 55 LEU CA C 53.77 0.05 1 500 . 55 LEU CB C 43.51 0.05 1 501 . 55 LEU CG C 29.81 0.05 1 502 . 55 LEU CD1 C 22.63 0.05 2 503 . 55 LEU CD2 C 25.3 0.05 2 504 . 55 LEU N N 111.89 0.05 1 505 . 56 TYR H H 8.75 0.01 1 506 . 56 TYR HA H 4.74 0.01 1 507 . 56 TYR HB2 H 3.04 0.01 2 508 . 56 TYR HB3 H 2.98 0.01 2 509 . 56 TYR HD1 H 7.12 0.01 3 510 . 56 TYR HE1 H 6.84 0.01 3 511 . 56 TYR CA C 57.04 0.05 1 512 . 56 TYR CB C 39.96 0.05 1 513 . 56 TYR N N 125.99 0.05 1 514 . 57 VAL H H 8.3 0.01 1 515 . 57 VAL HA H 4.55 0.01 1 516 . 57 VAL HB H 1.78 0.01 1 517 . 57 VAL HG1 H 0.79 0.01 2 518 . 57 VAL HG2 H 0.65 0.01 2 519 . 57 VAL CA C 61.55 0.05 1 520 . 57 VAL CB C 35.03 0.05 1 521 . 57 VAL CG1 C 20.89 0.05 2 522 . 57 VAL CG2 C 21.46 0.05 2 523 . 57 VAL N N 127.88 0.05 1 524 . 58 LEU H H 8.93 0.01 1 525 . 58 LEU HA H 4.7 0.01 1 526 . 58 LEU HB2 H 1.86 0.01 2 527 . 58 LEU HB3 H 1.74 0.01 2 528 . 58 LEU HG H 1.5 0.01 1 529 . 58 LEU HD1 H 1.02 0.01 2 530 . 58 LEU HD2 H 0.98 0.01 2 531 . 58 LEU CA C 52.94 0.05 1 532 . 58 LEU CB C 44.81 0.05 1 533 . 58 LEU CG C 27.91 0.05 1 534 . 58 LEU CD1 C 24.43 0.05 2 535 . 58 LEU CD2 C 25.82 0.05 2 536 . 58 LEU N N 133.10 0.05 1 537 . 59 CYS H H 9.08 0.01 1 538 . 59 CYS HA H 5.49 0.01 1 539 . 59 CYS HB2 H 3.38 0.01 2 540 . 59 CYS HB3 H 3 0.01 2 541 . 59 CYS CA C 55.01 0.05 1 542 . 59 CYS CB C 46.77 0.05 1 543 . 59 CYS N N 125.48 0.05 1 544 . 60 CYS H H 9.55 0.01 1 545 . 60 CYS HA H 5.53 0.01 1 546 . 60 CYS HB2 H 3.8 0.01 2 547 . 60 CYS HB3 H 3.37 0.01 2 548 . 60 CYS CA C 54.81 0.05 1 549 . 60 CYS CB C 46.84 0.05 1 550 . 60 CYS N N 124.39 0.05 1 551 . 61 THR H H 8.62 0.01 1 552 . 61 THR HA H 4.97 0.01 1 553 . 61 THR HB H 4.78 0.01 1 554 . 61 THR HG2 H 1.18 0.01 1 555 . 61 THR CA C 61.58 0.05 1 556 . 61 THR CB C 69.45 0.05 1 557 . 61 THR CG2 C 22.39 0.05 1 558 . 61 THR N N 118.90 0.05 1 559 . 62 THR H H 7.55 0.01 1 560 . 62 THR HA H 4.8 0.01 1 561 . 62 THR HB H 4.29 0.01 1 562 . 62 THR HG2 H 1.25 0.01 1 563 . 62 THR CA C 59.97 0.05 1 564 . 62 THR CB C 71.64 0.05 1 565 . 62 THR CG2 C 22.21 0.05 1 566 . 62 THR N N 115.41 0.05 1 567 . 63 ASP H H 8.59 0.01 1 568 . 63 ASP HA H 4.84 0.01 1 569 . 63 ASP HB2 H 2.74 0.01 2 570 . 63 ASP HB3 H 2.54 0.01 2 571 . 63 ASP CA C 53.72 0.05 1 572 . 63 ASP CB C 39.01 0.05 1 573 . 64 ASP H H 9.58 0.01 1 574 . 64 ASP HA H 4.21 0.01 1 575 . 64 ASP HB2 H 3.3 0.01 2 576 . 64 ASP HB3 H 2.58 0.01 2 577 . 64 ASP CA C 55.05 0.05 1 578 . 64 ASP CB C 37.42 0.05 1 579 . 64 ASP N N 119.33 0.05 1 580 . 65 CYS H H 7.54 0.01 1 581 . 65 CYS HA H 4.57 0.01 1 582 . 65 CYS HB2 H 3.71 0.01 2 583 . 65 CYS HB3 H 3.48 0.01 2 584 . 65 CYS CA C 57.06 0.05 1 585 . 65 CYS CB C 46.05 0.05 1 586 . 65 CYS N N 116.59 0.05 1 587 . 66 ASN H H 8.79 0.01 1 588 . 66 ASN HA H 4.45 0.01 1 589 . 66 ASN HB2 H 2.84 0.01 2 590 . 66 ASN HB3 H 2.16 0.01 2 591 . 66 ASN HD21 H 7.66 0.01 2 592 . 66 ASN CA C 53.81 0.05 1 593 . 66 ASN CB C 38.72 0.05 1 594 . 66 ASN N N 127.80 0.05 1 595 . 66 ASN ND2 N 123.84 0.05 1 stop_ save_