data_4391 #Corrected using PDB structure: 1JGKA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 6 C HA 4.21 5.04 # 11 C HA 5.27 4.39 # 22 G HA 4.05 4.96 # 26 C HA 6.02 4.98 # 34 A HA 4.20 5.09 # 39 I HA 5.35 4.60 # 43 C HA 5.83 5.11 # 44 A HA 4.82 3.97 # 45 A HA 4.82 3.74 # 64 D HA 4.23 5.04 # 65 C HA 4.59 3.79 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 7 N CA 62.28 52.77 # 8 F CA 52.59 58.63 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 8 F CB 50.35 39.92 # 34 A CB 18.16 24.64 # 52 V CB 40.70 31.34 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 10 T N 126.58 109.65 # 12 R N 111.59 121.74 # 14 G N 125.13 102.16 # 18 V N 126.37 111.40 # 22 G N 129.18 105.38 # 30 S N 131.82 114.90 # 31 W N 123.67 136.67 # 36 G N 121.82 106.75 # 42 G N 132.82 107.31 # 50 G N 120.00 105.72 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 33 E H 8.20 12.08 # 41 R H 8.71 10.76 # 50 G H 8.26 12.08 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 0.15 -0.05 0.00 -1.28 -0.10 # #bmr4391.str.corr chemical shifts have been re-referenced with the follow #offsets (these values have been added to the original bmr4391.str file): #HA CA CB CO N HN #0.0 +0.05 +0.05 0.00 -1.28 0.0 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.482 0.848 0.977 0.000 0.156 0.286 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.282 1.610 2.206 0.000 6.340 0.717 ####################### # 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 ; 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_ _BMRB_accession_number 4391 _BMRB_flat_file_name bmr4391.str _Entry_type new _Submission_date 1999-09-08 _Accession_date 1999-09-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Isolation, purification, 1H NMR assignments and secondary structure characterization of a neurotoxin from Bungarus candidus ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . 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_name_full ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? _Details "in preparation" loop_ _Keyword neurotoxin betasheet "secondary structure" stop_ save_ ################################## # Molecular system description # ################################## save_long_neurotoxin _Saveframe_category molecular_system _Mol_system_name candoxin _Abbreviation_common "long neurotoxin" loop_ _Mol_system_component_name _Mol_label "candoxin" $candoxin stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "Post synaptic neurotoxin" stop_ 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-17 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 "A Chain A, Solution Structure Of Candoxin" 100.00 66 100 100 4e-36 EMBL CAA35776.1 "unnamed protein product [Bungarusmulticinctus]" 75.86 87 98 100 10e-36 EMBL CAD56380.1 "neurotoxin protein BM10-1 precursor[Bungarus multicinctus]" 75.86 87 98 100 10e-36 GenBank AAN16112.1 "candoxin [Bungarus candidus]" 75.86 87 100 100 4e-36 PIR S08401 "neurotoxin homolog precursor - many-bandedkrait" 75.86 87 98 100 10e-36 SWISS-PROT P81783 "CADO_BUNCA Candoxin precursor" 75.86 87 100 100 4e-36 SWISS-PROT P15818 "NXLH_BUNMU Long neurotoxin homolog precursor(BM10-1)" 75.86 87 98 100 10e-36 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "candoxin monomer" 3 CYS SG "candoxin monomer" 26 CYS SG single disulfide "candoxin monomer" 6 CYS SG "candoxin monomer" 11 CYS SG single disulfide "candoxin monomer" 19 CYS SG "candoxin monomer" 43 CYS SG single disulfide "candoxin monomer" 47 CYS SG "candoxin monomer" 59 CYS SG single disulfide "candoxin monomer" 60 CYS SG "candoxin monomer" 65 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name "candoxin monomer" 3 CYS HG "candoxin monomer" 26 CYS HG "candoxin monomer" 6 CYS HG "candoxin monomer" 11 CYS HG "candoxin monomer" 19 CYS HG "candoxin monomer" 43 CYS HG "candoxin monomer" 47 CYS HG "candoxin monomer" 59 CYS HG "candoxin monomer" 60 CYS HG "candoxin monomer" 65 CYS HG 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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $candoxin 4 mM . stop_ save_ ####################### # Sample conditions # ####################### save_condition-1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0.1 n/a 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 _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . glucose C 13 . ppm . . . . . . . 'ammonium chloride' N 15 nitrogen ppm . . . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_csh1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "candoxin" loop_ _Atom_shift_assign_ID _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 1.90 0.01 1 6 1 MET CA C 54.56 0.05 1 7 1 MET CB C 33.63 0.05 1 8 1 MET CG C 33.90 0.05 1 9 1 MET CE C 18.24 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 1.60 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 1.30 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 53.78 0.05 1 20 2 LYS CB C 36.45 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 112.88 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 52.18 0.05 1 29 3 CYS CB C 42.40 0.05 1 30 3 CYS N N 119.55 0.05 1 31 4 LYS H H 9.20 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 1.50 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 57.85 0.05 1 40 4 LYS CB C 34.76 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 126.93 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 1.10 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 56.81 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 122.14 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 56.84 0.05 1 59 6 CYS CB C 42.78 0.05 1 60 6 CYS N N 121.23 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 62.18 0.05 1 67 7 ASN CB C 38.70 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 3.50 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 52.49 0.05 1 77 8 PHE CB C 50.45 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 56.68 0.05 1 83 9 ASP CB C 40.37 0.05 1 84 9 ASP N N 127.33 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 60.45 0.05 1 90 10 THR CB C 70.74 0.05 1 91 10 THR CG2 C 21.07 0.05 1 92 10 THR N N 126.58 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 2.80 0.01 2 97 11 CYS CA C 53.93 0.05 1 98 11 CYS CB C 41.60 0.05 1 99 11 CYS N N 128.90 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 55.95 0.05 1 108 12 ARG CB C 31.38 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 111.59 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 54.00 0.05 1 117 13 ALA CB C 18.40 0.05 1 118 13 ALA N N 127.99 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 45.44 0.05 1 123 14 GLY N N 125.13 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 55.52 0.05 1 130 15 GLU CB C 27.97 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 53.96 0.05 1 140 16 LEU CB C 45.15 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 122.14 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 54.11 0.05 1 154 17 LYS CB C 37.18 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 123.16 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 62.70 0.05 1 163 18 VAL CB C 33.23 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 126.37 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 54.60 0.05 1 172 19 CYS CB C 38.34 0.05 1 173 19 CYS N N 113.40 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 52.17 0.05 1 178 20 ALA CB C 19.35 0.05 1 179 20 ALA N N 122.14 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 62.15 0.05 1 185 21 SER CB C 62.84 0.05 1 186 21 SER N N 109.51 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 45.08 0.05 1 191 22 GLY N N 129.18 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 56.17 0.05 1 198 23 GLU CB C 33.92 0.05 1 199 23 GLU CG C 31.71 0.05 1 200 23 GLU N N 110.68 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 56.25 0.05 1 210 24 LYS CB C 33.77 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 121.82 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 6.80 0.01 3 220 25 TYR HE1 H 6.65 0.01 3 221 25 TYR HH H 6.80 0.01 1 222 25 TYR CA C 57.26 0.05 1 223 25 TYR CB C 41.67 0.05 1 224 25 TYR N N 116.06 0.05 1 225 26 CYS H H 8.90 0.01 1 226 26 CYS HA H 6.00 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 52.61 0.05 1 230 26 CYS CB C 38.77 0.05 1 231 26 CYS N N 117.26 0.05 1 232 27 PHE H H 9.01 0.01 1 233 27 PHE HA H 6.30 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 7.20 0.01 3 238 27 PHE HZ H 6.90 0.01 1 239 27 PHE CA C 55.86 0.05 1 240 27 PHE CB C 44.50 0.05 1 241 27 PHE N N 121.75 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 56.07 0.05 1 253 28 LYS CB C 36.69 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 127.54 0.05 1 257 29 GLU H H 9.90 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 54.06 0.05 1 263 29 GLU CB C 32.47 0.05 1 264 29 GLU CG C 33.53 0.05 1 265 29 GLU N N 129.83 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 56.58 0.05 1 271 30 SER CB C 65.60 0.05 1 272 30 SER N N 131.82 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 57.06 0.05 1 284 31 TRP CB C 31.81 0.05 1 285 31 TRP N N 123.67 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 7.10 0.01 4 296 32 ARG CA C 59.14 0.05 1 297 32 ARG CB C 30.73 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 128.96 0.05 1 301 32 ARG NE N 114.98 0.05 1 302 33 GLU H H 8.30 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 54.15 0.05 1 308 33 GLU CB C 30.22 0.05 1 309 33 GLU CG C 32.49 0.05 1 310 33 GLU N N 125.19 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 54.00 0.05 1 315 34 ALA CB C 18.26 0.05 1 316 34 ALA N N 126.43 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 1.80 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 55.72 0.05 1 325 35 ARG CB C 30.44 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 113.45 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 45.08 0.05 1 334 36 GLY N N 121.82 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 57.64 0.05 1 340 37 THR CB C 71.32 0.05 1 341 37 THR CG2 C 21.89 0.05 1 342 37 THR N N 116.82 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 3.00 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 54.59 0.05 1 353 38 ARG CB C 32.32 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 124.59 0.05 1 357 38 ARG NE N 114.19 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 59.87 0.05 1 366 39 ILE CB C 41.46 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 126.48 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 2.70 0.01 2 375 40 GLU HG3 H 2.58 0.01 2 376 40 GLU CA C 54.74 0.05 1 377 40 GLU CB C 32.90 0.05 1 378 40 GLU CG C 33.65 0.05 1 379 40 GLU N N 126.00 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 54.35 0.05 1 389 41 ARG CB C 37.18 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 125.27 0.05 1 393 42 GLY H H 6.40 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 46.38 0.05 1 397 42 GLY N N 132.82 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 56.32 0.05 1 403 43 CYS CB C 47.91 0.05 1 404 43 CYS N N 117.43 0.05 1 405 44 ALA H H 9.54 0.01 1 406 44 ALA HA H 4.80 0.01 1 407 44 ALA HB H 1.56 0.01 1 408 44 ALA CA C 52.44 0.05 1 409 44 ALA CB C 23.55 0.05 1 410 44 ALA N N 124.11 0.05 1 411 45 ALA H H 9.09 0.01 1 412 45 ALA HA H 4.80 0.01 1 413 45 ALA HB H 1.62 0.01 1 414 45 ALA CA C 54.69 0.05 1 415 45 ALA CB C 19.71 0.05 1 416 45 ALA N N 126.13 0.05 1 417 46 THR H H 7.50 0.01 1 418 46 THR HA H 4.40 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 59.60 0.05 1 422 46 THR CB C 71.25 0.05 1 423 46 THR CG2 C 21.47 0.05 1 424 46 THR N N 112.94 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 53.06 0.05 1 430 47 CYS CB C 38.85 0.05 1 431 47 CYS N N 125.30 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 60.45 0.05 1 440 48 PRO CB C 31.82 0.05 1 441 48 PRO CG C 26.70 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 7.80 0.01 1 452 49 LYS CA C 55.75 0.05 1 453 49 LYS CB C 29.86 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 45.01 0.05 1 460 50 GLY N N 120.00 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 55.11 0.05 1 466 51 SER CB C 64.29 0.05 1 467 51 SER N N 121.17 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 63.02 0.05 1 474 52 VAL CB C 40.80 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 121.23 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 59.08 0.05 1 485 53 TYR CB C 38.05 0.05 1 486 53 TYR N N 113.85 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 45.73 0.05 1 491 54 GLY N N 116.06 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 53.82 0.05 1 500 55 LEU CB C 43.56 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 25.30 0.05 2 504 55 LEU N N 110.61 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 57.09 0.05 1 512 56 TYR CB C 40.01 0.05 1 513 56 TYR N N 124.71 0.05 1 514 57 VAL H H 8.30 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 61.60 0.05 1 520 57 VAL CB C 35.08 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 126.60 0.05 1 524 58 LEU H H 8.93 0.01 1 525 58 LEU HA H 4.70 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 1.50 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 52.99 0.05 1 532 58 LEU CB C 44.86 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 131.82 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 3.00 0.01 2 541 59 CYS CA C 55.06 0.05 1 542 59 CYS CB C 46.82 0.05 1 543 59 CYS N N 124.20 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 3.80 0.01 2 547 60 CYS HB3 H 3.37 0.01 2 548 60 CYS CA C 54.86 0.05 1 549 60 CYS CB C 46.89 0.05 1 550 60 CYS N N 123.11 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 61.63 0.05 1 556 61 THR CB C 69.50 0.05 1 557 61 THR CG2 C 22.39 0.05 1 558 61 THR N N 117.62 0.05 1 559 62 THR H H 7.55 0.01 1 560 62 THR HA H 4.80 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 60.02 0.05 1 564 62 THR CB C 71.69 0.05 1 565 62 THR CG2 C 22.21 0.05 1 566 62 THR N N 114.13 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 53.77 0.05 1 572 63 ASP CB C 39.06 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 3.30 0.01 2 576 64 ASP HB3 H 2.58 0.01 2 577 64 ASP CA C 55.10 0.05 1 578 64 ASP CB C 37.47 0.05 1 579 64 ASP N N 118.05 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 57.11 0.05 1 585 65 CYS CB C 46.10 0.05 1 586 65 CYS N N 115.31 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 53.86 0.05 1 593 66 ASN CB C 38.77 0.05 1 594 66 ASN N N 126.52 0.05 1 595 66 ASN ND2 N 123.84 0.05 1 stop_ save_