data_5690 #Corrected using PDB structure: 1ONJA # #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 # 12 P HA 3.74 4.55 # 58 R HA 3.03 3.84 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 42 C CB 38.13 44.25 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 0.18 0.13 -0.12 -0.31 0.00 # #bmr5690.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5690.str file): #HA CA CB CO N HN #N/A +0.15 +0.15 -0.12 -0.31 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.21 +/-0.24 +/-0.23 +/-0.54 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.888 0.965 0.994 0.612 0.817 0.730 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.151 0.810 0.871 0.843 1.995 0.330 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Cobra Neurotoxin II ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bocharov Eduard V. . 2 Arseniev Alexandre S. . stop_ _BMRB_accession_number 5690 _BMRB_flat_file_name bmr5690.str _Entry_type new _Submission_date 2003-02-11 _Accession_date 2003-02-11 _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' 364 '15N chemical shifts' 71 '13C chemical shifts' 254 stop_ loop_ _Related_BMRB_accession_number _Relationship 5052 "Chemical shifts by different group" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Bacterial expession of isotope labeled snake neurotoxin, disulfide-rich protein ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lyukmanova Ekaterina N. . 2 Bocharov Eduard V. . 3 Ermolyuk Yaroslav S. . 4 Schulga Alexey A. . 5 Pluzhnikov Kirill A. . 6 Dolgikh Dmitry A. . 7 Arseniev Alexander S. . 8 Kirpichnikov Mikhail P. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "neurotoxin II" "cobra neurotoxins" "expression" "heteronuclear NMR" stop_ save_ ################################## # Molecular system description # ################################## save_neurotoxin_II _Saveframe_category molecular_system _Mol_system_name "cobra neurotoxin II" _Abbreviation_common "neurotoxin II" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "neurotoxin II, nt2" $CBT stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function "cobrotoxin" "neurotoxin" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1NOR ? . PDB 1JE9 . . stop_ save_ ######################## # Monomeric polymers # ######################## save_CBT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "neurotoxin II" _Name_variant . _Abbreviation_common CBT _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; LECHNQQSSQPPTTKTCSGE TNCYKKWWSDHRGTIIERGC GCPKVKPGVNLNCCRTDRCN N ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLU 3 CYS 4 HIS 5 ASN 6 GLN 7 GLN 8 SER 9 SER 10 GLN 11 PRO 12 PRO 13 THR 14 THR 15 LYS 16 THR 17 CYS 18 SER 19 GLY 20 GLU 21 THR 22 ASN 23 CYS 24 TYR 25 LYS 26 LYS 27 TRP 28 TRP 29 SER 30 ASP 31 HIS 32 ARG 33 GLY 34 THR 35 ILE 36 ILE 37 GLU 38 ARG 39 GLY 40 CYS 41 GLY 42 CYS 43 PRO 44 LYS 45 VAL 46 LYS 47 PRO 48 GLY 49 VAL 50 ASN 51 LEU 52 ASN 53 CYS 54 CYS 55 ARG 56 THR 57 ASP 58 ARG 59 CYS 60 ASN 61 ASN stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 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 1NOR "Neurotoxin Ii (Nmr, 19 Structures)" 100.00 61 100 100 10e-35 PDB 1JE9 "A Chain A, Nmr Solution Structure Of Nt2" 100.00 61 98 98 1e-33 PIR N1NJ1R "short neurotoxin 1 - Asian cobra" 100.00 61 100 100 10e-35 PIR A59136 "short neurotoxin 1 - monocled cobra" 100.00 61 98 98 1e-33 SWISS-PROT P01427 "NXS1_NAJOX Short neurotoxin 1 (Neurotoxinalpha) (Neurotoxin II) (NTX II)" 100.00 61 100 100 10e-35 SWISS-PROT P59276 "NXSC_NAJKA Cobrotoxin c (CBT c) (Shortneurotoxin)" 100.00 61 98 98 1e-33 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _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 "neurotoxin II, nt2" 3 CYS SG "neurotoxin II, nt2" 23 CYS SG single disulfide "neurotoxin II, nt2" 17 CYS SG "neurotoxin II, nt2" 40 CYS SG single disulfide "neurotoxin II, nt2" 42 CYS SG "neurotoxin II, nt2" 53 CYS SG single disulfide "neurotoxin II, nt2" 54 CYS SG "neurotoxin II, nt2" 59 CYS SG 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 $CBT "Central Asian cobra" 8657 Eukaryota Metazoa Naja oxiana "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_type _Vector_name $CBT 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid . 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 $CBT 2 mM "[U-95% 13C; U-95% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2.11 loop_ _Task "peak assignments" stop_ _Citation_label $ref-1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITY _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N-HSQC 13C-HSQC HNCA HNCO HCCH-TOCSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.1 n/a temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_nt2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "neurotoxin II, nt2" 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 LEU CA C 54.45 0.2 1 2 1 LEU HA H 4.13 0.02 1 3 1 LEU CB C 43.65 0.2 1 4 1 LEU HB2 H 1.51 0.02 1 5 1 LEU HB3 H 1.51 0.02 1 6 1 LEU CG C 26.65 0.2 1 7 1 LEU HG H 1.39 0.02 1 8 1 LEU HD1 H 0.56 0.02 2 9 1 LEU HD2 H 0.67 0.02 2 10 1 LEU CD1 C 26.15 0.2 1 11 1 LEU CD2 C 22.65 0.2 1 12 1 LEU C C 171.68 0.2 1 13 2 GLU N N 125.29 0.2 1 14 2 GLU H H 8.73 0.02 1 15 2 GLU CA C 54.15 0.2 1 16 2 GLU HA H 5.10 0.02 1 17 2 GLU CB C 31.05 0.2 1 18 2 GLU HB2 H 1.72 0.02 1 19 2 GLU HB3 H 1.72 0.02 1 20 2 GLU CG C 33.75 0.2 1 21 2 GLU HG2 H 2.13 0.02 2 22 2 GLU HG3 H 2.25 0.02 2 23 2 GLU C C 174.98 0.2 1 24 3 CYS N N 118.89 0.2 1 25 3 CYS H H 8.72 0.02 1 26 3 CYS CA C 51.55 0.2 1 27 3 CYS HA H 5.04 0.02 1 28 3 CYS CB C 41.05 0.2 1 29 3 CYS HB2 H 2.32 0.02 2 30 3 CYS HB3 H 2.90 0.02 2 31 3 CYS C C 175.58 0.2 1 32 4 HIS N N 119.39 0.2 1 33 4 HIS H H 9.77 0.02 1 34 4 HIS CA C 57.25 0.2 1 35 4 HIS HA H 5.41 0.02 1 36 4 HIS CB C 27.95 0.2 1 37 4 HIS HB2 H 2.80 0.02 2 38 4 HIS HB3 H 3.76 0.02 2 39 4 HIS CD2 C 119.65 0.2 1 40 4 HIS CE1 C 137.25 0.2 1 41 4 HIS HD2 H 6.74 0.02 1 42 4 HIS HE1 H 8.81 0.02 1 43 4 HIS C C 175.78 0.2 1 44 5 ASN N N 116.29 0.2 1 45 5 ASN H H 8.25 0.02 1 46 5 ASN CA C 52.25 0.2 1 47 5 ASN HA H 4.82 0.02 1 48 5 ASN CB C 38.95 0.2 1 49 5 ASN HB2 H 2.06 0.02 2 50 5 ASN HB3 H 3.03 0.02 2 51 5 ASN ND2 N 114.20 0.2 1 52 5 ASN HD21 H 7.61 0.02 2 53 5 ASN HD22 H 7.09 0.02 2 54 5 ASN C C 173.58 0.2 1 55 6 GLN N N 126.19 0.2 1 56 6 GLN H H 9.11 0.02 1 57 6 GLN CA C 55.85 0.2 1 58 6 GLN HA H 4.53 0.02 1 59 6 GLN CB C 26.85 0.2 1 60 6 GLN HB2 H 1.89 0.02 2 61 6 GLN HB3 H 2.56 0.02 2 62 6 GLN CG C 33.35 0.2 1 63 6 GLN HG2 H 1.89 0.02 2 64 6 GLN HG3 H 2.57 0.02 2 65 6 GLN NE2 N 109.80 0.2 1 66 6 GLN HE21 H 7.77 0.02 2 67 6 GLN HE22 H 6.62 0.02 2 68 6 GLN C C 174.48 0.2 1 69 7 GLN N N 121.39 0.2 1 70 7 GLN H H 8.42 0.02 1 71 7 GLN CA C 54.55 0.2 1 72 7 GLN HA H 4.76 0.02 1 73 7 GLN CB C 30.95 0.2 1 74 7 GLN HB2 H 2.00 0.02 2 75 7 GLN HB3 H 2.15 0.02 2 76 7 GLN CG C 34.35 0.2 1 77 7 GLN HG2 H 2.55 0.02 1 78 7 GLN HG3 H 2.55 0.02 1 79 7 GLN NE2 N 111.30 0.2 1 80 7 GLN HE21 H 7.41 0.02 2 81 7 GLN HE22 H 6.90 0.02 2 82 7 GLN C C 176.28 0.2 1 83 8 SER N N 115.49 0.2 1 84 8 SER H H 9.60 0.02 1 85 8 SER CA C 60.05 0.2 1 86 8 SER HA H 3.85 0.02 1 87 8 SER CB C 62.55 0.2 1 88 8 SER HB2 H 3.96 0.02 2 89 8 SER HB3 H 4.10 0.02 2 90 8 SER C C 174.58 0.2 1 91 9 SER N N 119.19 0.2 1 92 9 SER H H 8.30 0.02 1 93 9 SER CA C 57.55 0.2 1 94 9 SER HA H 4.62 0.02 1 95 9 SER CB C 62.85 0.2 1 96 9 SER HB2 H 3.93 0.02 2 97 9 SER HB3 H 3.95 0.02 2 98 9 SER C C 173.78 0.2 1 99 10 GLN N N 120.69 0.2 1 100 10 GLN H H 8.03 0.02 1 101 10 GLN CA C 55.25 0.2 1 102 10 GLN HA H 4.31 0.02 1 103 10 GLN CB C 27.55 0.2 1 104 10 GLN HB2 H 1.96 0.02 2 105 10 GLN HB3 H 2.24 0.02 2 106 10 GLN CG C 34.55 0.2 1 107 10 GLN HG2 H 2.44 0.02 2 108 10 GLN HG3 H 2.57 0.02 2 109 10 GLN NE2 N 112.10 0.2 1 110 10 GLN HE21 H 7.57 0.02 2 111 10 GLN HE22 H 6.89 0.02 2 112 11 PRO CD C 50.25 0.2 1 113 11 PRO CA C 61.75 0.2 1 114 11 PRO HA H 4.55 0.02 1 115 11 PRO CB C 31.15 0.2 1 116 11 PRO HB2 H 2.31 0.02 2 117 11 PRO HB3 H 1.73 0.02 2 118 11 PRO CG C 28.25 0.2 1 119 11 PRO HG2 H 2.11 0.02 2 120 11 PRO HG3 H 1.98 0.02 2 121 11 PRO HD2 H 3.58 0.02 2 122 11 PRO HD3 H 3.77 0.02 2 123 12 PRO CD C 50.85 0.2 1 124 12 PRO CA C 63.75 0.2 1 125 12 PRO HA H 3.76 0.02 1 126 12 PRO CB C 32.25 0.2 1 127 12 PRO HB2 H 1.78 0.02 1 128 12 PRO HB3 H 1.78 0.02 1 129 12 PRO CG C 27.95 0.2 1 130 12 PRO HG2 H 2.00 0.02 2 131 12 PRO HG3 H 1.78 0.02 2 132 12 PRO HD2 H 3.54 0.02 2 133 12 PRO HD3 H 3.81 0.02 2 134 12 PRO C C 176.48 0.2 1 135 13 THR N N 112.99 0.2 1 136 13 THR H H 7.89 0.02 1 137 13 THR CA C 60.45 0.2 1 138 13 THR HA H 4.75 0.02 1 139 13 THR CB C 72.95 0.2 1 140 13 THR HB H 4.49 0.02 1 141 13 THR HG2 H 1.19 0.02 1 142 13 THR CG2 C 21.65 0.2 1 143 13 THR C C 175.78 0.2 1 144 14 THR N N 116.29 0.2 1 145 14 THR H H 8.84 0.02 1 146 14 THR CA C 61.15 0.2 1 147 14 THR HA H 4.89 0.02 1 148 14 THR CB C 72.05 0.2 1 149 14 THR HB H 3.71 0.02 1 150 14 THR HG2 H 0.64 0.02 1 151 14 THR CG2 C 22.25 0.2 1 152 14 THR C C 172.38 0.2 1 153 15 LYS N N 120.69 0.2 1 154 15 LYS H H 8.74 0.02 1 155 15 LYS CA C 54.35 0.2 1 156 15 LYS HA H 4.66 0.02 1 157 15 LYS CB C 36.45 0.2 1 158 15 LYS HB2 H 1.55 0.02 2 159 15 LYS HB3 H 1.71 0.02 2 160 15 LYS CG C 24.05 0.2 1 161 15 LYS HG2 H 1.22 0.02 1 162 15 LYS HG3 H 1.22 0.02 1 163 15 LYS CD C 29.45 0.2 1 164 15 LYS HD2 H 1.64 0.02 2 165 15 LYS HD3 H 1.70 0.02 2 166 15 LYS CE C 42.05 0.2 1 167 15 LYS HE2 H 2.96 0.02 2 168 15 LYS HE3 H 3.05 0.02 2 169 15 LYS C C 174.18 0.2 1 170 16 THR N N 119.39 0.2 1 171 16 THR H H 8.65 0.02 1 172 16 THR CA C 63.15 0.2 1 173 16 THR HA H 4.40 0.02 1 174 16 THR CB C 69.25 0.2 1 175 16 THR HB H 4.03 0.02 1 176 16 THR HG2 H 1.20 0.02 1 177 16 THR CG2 C 21.85 0.2 1 178 16 THR C C 174.38 0.2 1 179 17 CYS N N 126.19 0.2 1 180 17 CYS H H 8.76 0.02 1 181 17 CYS CA C 52.75 0.2 1 182 17 CYS HA H 4.86 0.02 1 183 17 CYS CB C 39.35 0.2 1 184 17 CYS HB2 H 3.45 0.02 2 185 17 CYS HB3 H 2.85 0.02 2 186 17 CYS C C 174.78 0.2 1 187 18 SER N N 119.59 0.2 1 188 18 SER H H 8.81 0.02 1 189 18 SER CA C 58.55 0.2 1 190 18 SER HA H 4.47 0.02 1 191 18 SER CB C 62.85 0.2 1 192 18 SER HB2 H 3.82 0.02 2 193 18 SER HB3 H 3.87 0.02 2 194 18 SER C C 174.98 0.2 1 195 19 GLY N N 112.19 0.2 1 196 19 GLY H H 8.62 0.02 1 197 19 GLY CA C 45.65 0.2 1 198 19 GLY HA2 H 3.76 0.02 2 199 19 GLY HA3 H 4.09 0.02 2 200 19 GLY C C 173.98 0.2 1 201 20 GLU N N 117.19 0.2 1 202 20 GLU H H 7.65 0.02 1 203 20 GLU CA C 55.85 0.2 1 204 20 GLU HA H 4.67 0.02 1 205 20 GLU CB C 30.85 0.2 1 206 20 GLU HB2 H 1.92 0.02 2 207 20 GLU HB3 H 2.23 0.02 2 208 20 GLU CG C 34.35 0.2 1 209 20 GLU HG2 H 2.39 0.02 1 210 20 GLU HG3 H 2.39 0.02 1 211 20 GLU C C 175.78 0.2 1 212 21 THR N N 109.39 0.2 1 213 21 THR H H 8.64 0.02 1 214 21 THR CA C 61.55 0.2 1 215 21 THR HA H 4.38 0.02 1 216 21 THR CB C 69.85 0.2 1 217 21 THR HB H 4.39 0.02 1 218 21 THR HG2 H 1.15 0.02 1 219 21 THR CG2 C 21.45 0.2 1 220 21 THR C C 173.68 0.2 1 221 22 ASN N N 118.19 0.2 1 222 22 ASN H H 7.68 0.02 1 223 22 ASN CA C 52.25 0.2 1 224 22 ASN HA H 5.43 0.02 1 225 22 ASN CB C 44.75 0.2 1 226 22 ASN HB2 H 2.33 0.02 2 227 22 ASN HB3 H 2.70 0.02 2 228 22 ASN ND2 N 111.40 0.2 1 229 22 ASN HD21 H 7.15 0.02 2 230 22 ASN HD22 H 6.75 0.02 2 231 22 ASN C C 173.58 0.2 1 232 23 CYS N N 115.79 0.2 1 233 23 CYS H H 9.27 0.02 1 234 23 CYS CA C 52.75 0.2 1 235 23 CYS HA H 5.61 0.02 1 236 23 CYS CB C 39.85 0.2 1 237 23 CYS HB2 H 2.76 0.02 2 238 23 CYS HB3 H 3.28 0.02 2 239 23 CYS C C 174.78 0.2 1 240 24 TYR N N 113.29 0.2 1 241 24 TYR H H 8.74 0.02 1 242 24 TYR CA C 56.45 0.2 1 243 24 TYR HA H 6.22 0.02 1 244 24 TYR CB C 42.15 0.2 1 245 24 TYR HB2 H 2.99 0.02 2 246 24 TYR HB3 H 3.84 0.02 2 247 24 TYR CD1 C 134.15 0.2 1 248 24 TYR HD1 H 6.71 0.02 1 249 24 TYR CE1 C 117.25 0.2 1 250 24 TYR HE1 H 6.54 0.02 1 251 24 TYR CE2 C 117.25 0.2 1 252 24 TYR HE2 H 6.54 0.02 1 253 24 TYR CD2 C 134.15 0.2 1 254 24 TYR HD2 H 6.71 0.02 1 255 24 TYR C C 175.28 0.2 1 256 25 LYS N N 125.19 0.2 1 257 25 LYS H H 9.13 0.02 1 258 25 LYS CA C 56.25 0.2 1 259 25 LYS HA H 5.14 0.02 1 260 25 LYS CB C 37.55 0.2 1 261 25 LYS HB2 H 1.59 0.02 2 262 25 LYS HB3 H 1.98 0.02 2 263 25 LYS CG C 26.15 0.2 1 264 25 LYS HG2 H 1.29 0.02 1 265 25 LYS HG3 H 1.29 0.02 1 266 25 LYS CD C 29.95 0.2 1 267 25 LYS HD2 H 1.37 0.02 2 268 25 LYS HD3 H 1.40 0.02 2 269 25 LYS CE C 41.65 0.2 1 270 25 LYS HE2 H 2.36 0.02 1 271 25 LYS HE3 H 2.36 0.02 1 272 25 LYS C C 173.18 0.2 1 273 26 LYS N N 128.89 0.2 1 274 26 LYS H H 10.00 0.02 1 275 26 LYS CA C 54.35 0.2 1 276 26 LYS HA H 5.98 0.02 1 277 26 LYS CB C 37.85 0.2 1 278 26 LYS HB2 H 1.96 0.02 2 279 26 LYS HB3 H 1.99 0.02 2 280 26 LYS CG C 25.45 0.2 1 281 26 LYS HG2 H 1.58 0.02 1 282 26 LYS HG3 H 1.58 0.02 1 283 26 LYS CD C 30.75 0.2 1 284 26 LYS HD2 H 1.58 0.02 1 285 26 LYS HD3 H 1.58 0.02 1 286 26 LYS CE C 41.85 0.2 1 287 26 LYS HE2 H 2.73 0.02 1 288 26 LYS HE3 H 2.73 0.02 1 289 26 LYS C C 174.48 0.2 1 290 27 TRP N N 122.69 0.2 1 291 27 TRP H H 9.13 0.02 1 292 27 TRP CA C 57.25 0.2 1 293 27 TRP HA H 6.18 0.02 1 294 27 TRP CB C 34.45 0.2 1 295 27 TRP HB2 H 3.13 0.02 2 296 27 TRP HB3 H 3.30 0.02 2 297 27 TRP CD1 C 127.25 0.2 1 298 27 TRP CE3 C 121.75 0.2 1 299 27 TRP NE1 N 130.90 0.2 1 300 27 TRP HD1 H 7.04 0.02 1 301 27 TRP HE3 H 7.17 0.02 1 302 27 TRP CZ3 C 122.05 0.2 1 303 27 TRP CZ2 C 115.15 0.2 1 304 27 TRP HE1 H 10.33 0.02 1 305 27 TRP HZ3 H 6.86 0.02 1 306 27 TRP CH2 C 124.75 0.2 1 307 27 TRP HZ2 H 7.42 0.02 1 308 27 TRP HH2 H 7.13 0.02 1 309 27 TRP C C 173.48 0.2 1 310 28 TRP N N 120.19 0.2 1 311 28 TRP H H 8.68 0.02 1 312 28 TRP CA C 57.15 0.2 1 313 28 TRP HA H 5.03 0.02 1 314 28 TRP CB C 31.85 0.2 1 315 28 TRP HB2 H 3.62 0.02 2 316 28 TRP HB3 H 3.33 0.02 2 317 28 TRP CD1 C 127.45 0.2 1 318 28 TRP CE3 C 121.25 0.2 1 319 28 TRP NE1 N 130.10 0.2 1 320 28 TRP HD1 H 7.00 0.02 1 321 28 TRP HE3 H 7.20 0.02 1 322 28 TRP CZ3 C 120.85 0.2 1 323 28 TRP CZ2 C 115.45 0.2 1 324 28 TRP HE1 H 10.25 0.02 1 325 28 TRP HZ3 H 6.71 0.02 1 326 28 TRP CH2 C 124.15 0.2 1 327 28 TRP HZ2 H 7.40 0.02 1 328 28 TRP HH2 H 7.09 0.02 1 329 28 TRP C C 172.68 0.2 1 330 29 SER N N 113.59 0.2 1 331 29 SER H H 8.60 0.02 1 332 29 SER CA C 57.45 0.2 1 333 29 SER HA H 5.20 0.02 1 334 29 SER CB C 65.25 0.2 1 335 29 SER HB2 H 3.74 0.02 2 336 29 SER HB3 H 3.85 0.02 2 337 29 SER C C 173.78 0.2 1 338 30 ASP N N 124.09 0.2 1 339 30 ASP H H 8.64 0.02 1 340 30 ASP CA C 52.75 0.2 1 341 30 ASP HA H 4.88 0.02 1 342 30 ASP CB C 41.55 0.2 1 343 30 ASP HB2 H 2.82 0.02 2 344 30 ASP HB3 H 3.09 0.02 2 345 30 ASP C C 176.38 0.2 1 346 31 HIS N N 117.09 0.2 1 347 31 HIS H H 8.83 0.02 1 348 31 HIS CA C 58.75 0.2 1 349 31 HIS HA H 4.36 0.02 1 350 31 HIS CB C 27.65 0.2 1 351 31 HIS HB2 H 3.36 0.02 1 352 31 HIS HB3 H 3.36 0.02 1 353 31 HIS CD2 C 120.05 0.2 1 354 31 HIS CE1 C 136.45 0.2 1 355 31 HIS HD2 H 7.33 0.02 1 356 31 HIS HE1 H 8.63 0.02 1 357 31 HIS C C 175.08 0.2 1 358 32 ARG N N 116.89 0.2 1 359 32 ARG H H 8.57 0.02 1 360 32 ARG CA C 56.85 0.2 1 361 32 ARG HA H 4.25 0.02 1 362 32 ARG CB C 30.25 0.2 1 363 32 ARG HB2 H 1.84 0.02 2 364 32 ARG HB3 H 1.92 0.02 2 365 32 ARG CG C 27.25 0.2 1 366 32 ARG HG2 H 1.46 0.02 2 367 32 ARG HG3 H 1.55 0.02 2 368 32 ARG CD C 43.45 0.2 1 369 32 ARG HD2 H 3.16 0.02 1 370 32 ARG HD3 H 3.16 0.02 1 371 32 ARG NE N 84.20 0.2 1 372 32 ARG HE H 7.31 0.02 1 373 32 ARG CZ C 159.95 0.2 1 374 32 ARG C C 175.78 0.2 1 375 33 GLY N N 108.09 0.2 1 376 33 GLY H H 7.88 0.02 1 377 33 GLY CA C 44.75 0.2 1 378 33 GLY HA2 H 3.95 0.02 2 379 33 GLY HA3 H 4.20 0.02 2 380 33 GLY C C 172.18 0.2 1 381 34 THR N N 117.09 0.2 1 382 34 THR H H 8.35 0.02 1 383 34 THR CA C 62.55 0.2 1 384 34 THR HA H 4.67 0.02 1 385 34 THR CB C 70.45 0.2 1 386 34 THR HB H 3.79 0.02 1 387 34 THR HG2 H 1.05 0.02 1 388 34 THR CG2 C 21.65 0.2 1 389 34 THR C C 173.48 0.2 1 390 35 ILE N N 130.59 0.2 1 391 35 ILE H H 8.65 0.02 1 392 35 ILE CA C 60.25 0.2 1 393 35 ILE HA H 3.88 0.02 1 394 35 ILE CB C 38.55 0.2 1 395 35 ILE HB H 0.12 0.02 1 396 35 ILE HG2 H 0.30 0.02 1 397 35 ILE CG2 C 18.45 0.2 1 398 35 ILE CG1 C 27.75 0.2 1 399 35 ILE HG12 H 0.77 0.02 2 400 35 ILE HG13 H 1.03 0.02 2 401 35 ILE HD1 H 0.54 0.02 1 402 35 ILE CD1 C 12.25 0.2 1 403 35 ILE C C 173.68 0.2 1 404 36 ILE N N 121.19 0.2 1 405 36 ILE H H 7.52 0.02 1 406 36 ILE CA C 59.85 0.2 1 407 36 ILE HA H 5.13 0.02 1 408 36 ILE CB C 42.15 0.2 1 409 36 ILE HB H 1.38 0.02 1 410 36 ILE HG2 H 0.83 0.02 1 411 36 ILE CG2 C 18.95 0.2 1 412 36 ILE CG1 C 27.45 0.2 1 413 36 ILE HG12 H 0.83 0.02 2 414 36 ILE HG13 H 1.47 0.02 2 415 36 ILE HD1 H 0.61 0.02 1 416 36 ILE CD1 C 14.45 0.2 1 417 36 ILE C C 175.48 0.2 1 418 37 GLU N N 127.19 0.2 1 419 37 GLU H H 9.86 0.02 1 420 37 GLU CA C 54.35 0.2 1 421 37 GLU HA H 4.94 0.02 1 422 37 GLU CB C 33.15 0.2 1 423 37 GLU HB2 H 2.14 0.02 2 424 37 GLU HB3 H 2.40 0.02 2 425 37 GLU CG C 34.95 0.2 1 426 37 GLU HG2 H 2.48 0.02 2 427 37 GLU HG3 H 2.57 0.02 2 428 37 GLU C C 173.98 0.2 1 429 38 ARG N N 122.59 0.2 1 430 38 ARG H H 8.66 0.02 1 431 38 ARG CA C 54.05 0.2 1 432 38 ARG HA H 4.83 0.02 1 433 38 ARG CB C 35.05 0.2 1 434 38 ARG HB2 H 1.13 0.02 2 435 38 ARG HB3 H 1.42 0.02 2 436 38 ARG CG C 29.15 0.2 1 437 38 ARG HG2 H 1.43 0.02 2 438 38 ARG HG3 H 1.57 0.02 2 439 38 ARG CD C 43.95 0.2 1 440 38 ARG HD2 H 3.04 0.02 2 441 38 ARG HD3 H 3.07 0.02 2 442 38 ARG NE N 83.80 0.2 1 443 38 ARG HE H 7.07 0.02 1 444 38 ARG CZ C 159.85 0.2 1 445 38 ARG C C 174.88 0.2 1 446 39 GLY N N 103.89 0.2 1 447 39 GLY H H 6.26 0.02 1 448 39 GLY CA C 46.45 0.2 1 449 39 GLY HA2 H 3.79 0.02 2 450 39 GLY HA3 H 3.85 0.02 2 451 39 GLY C C 171.78 0.2 1 452 40 CYS N N 118.39 0.2 1 453 40 CYS H H 8.72 0.02 1 454 40 CYS CA C 56.15 0.2 1 455 40 CYS HA H 5.18 0.02 1 456 40 CYS CB C 44.05 0.2 1 457 40 CYS HB2 H 3.12 0.02 2 458 40 CYS HB3 H 2.93 0.02 2 459 40 CYS C C 174.88 0.2 1 460 41 GLY N N 110.79 0.2 1 461 41 GLY H H 9.24 0.02 1 462 41 GLY CA C 44.15 0.2 1 463 41 GLY HA2 H 3.71 0.02 2 464 41 GLY HA3 H 4.27 0.02 2 465 41 GLY C C 170.58 0.2 1 466 42 CYS N N 112.69 0.2 1 467 42 CYS H H 8.04 0.02 1 468 42 CYS CA C 53.45 0.2 1 469 42 CYS HA H 5.09 0.02 1 470 42 CYS CB C 38.15 0.2 1 471 42 CYS HB2 H 2.59 0.02 2 472 42 CYS HB3 H 2.85 0.02 2 473 43 PRO CD C 50.65 0.2 1 474 43 PRO CA C 62.55 0.2 1 475 43 PRO HA H 4.28 0.02 1 476 43 PRO CB C 32.55 0.2 1 477 43 PRO HB2 H 1.62 0.02 2 478 43 PRO HB3 H 1.84 0.02 2 479 43 PRO CG C 25.45 0.2 1 480 43 PRO HG2 H 1.00 0.02 2 481 43 PRO HG3 H 0.76 0.02 2 482 43 PRO HD2 H 2.77 0.02 2 483 43 PRO HD3 H 2.93 0.02 2 484 43 PRO C C 174.28 0.2 1 485 44 LYS N N 116.59 0.2 1 486 44 LYS H H 7.77 0.02 1 487 44 LYS CA C 55.95 0.2 1 488 44 LYS HA H 4.18 0.02 1 489 44 LYS CB C 32.65 0.2 1 490 44 LYS HB2 H 1.59 0.02 1 491 44 LYS HB3 H 1.59 0.02 1 492 44 LYS CG C 25.05 0.2 1 493 44 LYS HG2 H 1.32 0.02 2 494 44 LYS HG3 H 1.42 0.02 2 495 44 LYS CD C 29.05 0.2 1 496 44 LYS HD2 H 1.60 0.02 1 497 44 LYS HD3 H 1.60 0.02 1 498 44 LYS CE C 42.05 0.2 1 499 44 LYS HE2 H 2.93 0.02 1 500 44 LYS HE3 H 2.93 0.02 1 501 44 LYS C C 177.28 0.2 1 502 45 VAL N N 116.59 0.2 1 503 45 VAL H H 8.16 0.02 1 504 45 VAL CA C 59.45 0.2 1 505 45 VAL HA H 4.43 0.02 1 506 45 VAL CB C 35.05 0.2 1 507 45 VAL HB H 1.99 0.02 1 508 45 VAL HG1 H 0.69 0.02 2 509 45 VAL HG2 H 0.67 0.02 2 510 45 VAL CG1 C 18.95 0.2 1 511 45 VAL CG2 C 22.85 0.2 1 512 45 VAL C C 174.98 0.2 1 513 46 LYS N N 122.49 0.2 1 514 46 LYS H H 7.84 0.02 1 515 46 LYS CA C 54.35 0.2 1 516 46 LYS HA H 4.41 0.02 1 517 46 LYS CB C 32.25 0.2 1 518 46 LYS HB2 H 1.47 0.02 2 519 46 LYS HB3 H 1.68 0.02 2 520 46 LYS CG C 24.95 0.2 1 521 46 LYS HG2 H 1.32 0.02 1 522 46 LYS HG3 H 1.32 0.02 1 523 46 LYS CD C 29.05 0.2 1 524 46 LYS HD2 H 1.51 0.02 1 525 46 LYS HD3 H 1.51 0.02 1 526 46 LYS CE C 41.85 0.2 1 527 46 LYS HE2 H 2.80 0.02 1 528 46 LYS HE3 H 2.80 0.02 1 529 47 PRO CD C 50.55 0.2 1 530 47 PRO CA C 64.15 0.2 1 531 47 PRO HA H 4.25 0.02 1 532 47 PRO CB C 31.65 0.2 1 533 47 PRO HB2 H 2.25 0.02 2 534 47 PRO HB3 H 1.75 0.02 2 535 47 PRO CG C 28.05 0.2 1 536 47 PRO HG2 H 1.94 0.02 2 537 47 PRO HG3 H 2.05 0.02 2 538 47 PRO HD2 H 3.48 0.02 2 539 47 PRO HD3 H 3.75 0.02 2 540 47 PRO C C 177.18 0.2 1 541 48 GLY N N 111.79 0.2 1 542 48 GLY H H 8.61 0.02 1 543 48 GLY CA C 45.05 0.2 1 544 48 GLY HA2 H 3.55 0.02 2 545 48 GLY HA3 H 4.21 0.02 2 546 48 GLY C C 173.58 0.2 1 547 49 VAL N N 120.89 0.2 1 548 49 VAL H H 7.58 0.02 1 549 49 VAL CA C 62.05 0.2 1 550 49 VAL HA H 4.05 0.02 1 551 49 VAL CB C 32.85 0.2 1 552 49 VAL HB H 1.99 0.02 1 553 49 VAL HG1 H 0.48 0.02 2 554 49 VAL HG2 H 0.81 0.02 2 555 49 VAL CG1 C 21.75 0.2 1 556 49 VAL CG2 C 22.15 0.2 1 557 49 VAL C C 174.48 0.2 1 558 50 ASN N N 124.29 0.2 1 559 50 ASN H H 8.25 0.02 1 560 50 ASN CA C 53.05 0.2 1 561 50 ASN HA H 4.28 0.02 1 562 50 ASN CB C 38.65 0.2 1 563 50 ASN HB2 H 0.67 0.02 2 564 50 ASN HB3 H 0.77 0.02 2 565 50 ASN ND2 N 113.90 0.2 1 566 50 ASN HD21 H 6.91 0.02 2 567 50 ASN HD22 H 6.01 0.02 2 568 50 ASN C C 172.48 0.2 1 569 51 LEU N N 121.69 0.2 1 570 51 LEU H H 8.12 0.02 1 571 51 LEU CA C 54.15 0.2 1 572 51 LEU HA H 5.23 0.02 1 573 51 LEU CB C 47.35 0.2 1 574 51 LEU HB2 H 1.22 0.02 2 575 51 LEU HB3 H 1.66 0.02 2 576 51 LEU CG C 28.05 0.2 1 577 51 LEU HG H 1.43 0.02 1 578 51 LEU HD1 H 0.87 0.02 2 579 51 LEU HD2 H 0.85 0.02 2 580 51 LEU CD1 C 24.45 0.2 1 581 51 LEU CD2 C 27.55 0.2 1 582 51 LEU C C 175.28 0.2 1 583 52 ASN N N 124.39 0.2 1 584 52 ASN H H 9.42 0.02 1 585 52 ASN CA C 52.95 0.2 1 586 52 ASN HA H 5.18 0.02 1 587 52 ASN CB C 42.85 0.2 1 588 52 ASN HB2 H 2.91 0.02 1 589 52 ASN HB3 H 2.91 0.02 1 590 52 ASN ND2 N 110.80 0.2 1 591 52 ASN HD21 H 7.64 0.02 2 592 52 ASN HD22 H 7.00 0.02 2 593 52 ASN C C 173.88 0.2 1 594 53 CYS N N 122.19 0.2 1 595 53 CYS H H 9.00 0.02 1 596 53 CYS CA C 53.85 0.2 1 597 53 CYS HA H 5.86 0.02 1 598 53 CYS CB C 43.75 0.2 1 599 53 CYS HB2 H 3.17 0.02 2 600 53 CYS HB3 H 3.40 0.02 2 601 53 CYS C C 172.08 0.2 1 602 54 CYS N N 119.39 0.2 1 603 54 CYS H H 9.38 0.02 1 604 54 CYS CA C 54.55 0.2 1 605 54 CYS HA H 5.21 0.02 1 606 54 CYS CB C 46.15 0.2 1 607 54 CYS HB2 H 3.29 0.02 2 608 54 CYS HB3 H 3.57 0.02 2 609 54 CYS C C 174.08 0.2 1 610 55 ARG N N 118.09 0.2 1 611 55 ARG H H 8.84 0.02 1 612 55 ARG CA C 57.15 0.2 1 613 55 ARG HA H 5.01 0.02 1 614 55 ARG CB C 32.45 0.2 1 615 55 ARG HB2 H 1.82 0.02 2 616 55 ARG HB3 H 2.19 0.02 2 617 55 ARG CG C 27.25 0.2 1 618 55 ARG HG2 H 1.57 0.02 2 619 55 ARG HG3 H 1.75 0.02 2 620 55 ARG CD C 43.65 0.2 1 621 55 ARG HD2 H 3.22 0.02 1 622 55 ARG HD3 H 3.22 0.02 1 623 55 ARG NE N 84.10 0.2 1 624 55 ARG HE H 7.17 0.02 1 625 55 ARG CZ C 159.85 0.2 1 626 55 ARG C C 175.38 0.2 1 627 56 THR N N 109.99 0.2 1 628 56 THR H H 7.45 0.02 1 629 56 THR CA C 59.95 0.2 1 630 56 THR HA H 4.70 0.02 1 631 56 THR CB C 72.05 0.2 1 632 56 THR HB H 4.26 0.02 1 633 56 THR HG2 H 1.14 0.02 1 634 56 THR CG2 C 22.15 0.2 1 635 56 THR C C 173.28 0.2 1 636 57 ASP N N 118.39 0.2 1 637 57 ASP H H 8.34 0.02 1 638 57 ASP CA C 55.65 0.2 1 639 57 ASP HA H 4.62 0.02 1 640 57 ASP CB C 41.05 0.2 1 641 57 ASP HB2 H 2.37 0.02 2 642 57 ASP HB3 H 2.52 0.02 2 643 57 ASP C C 177.08 0.2 1 644 58 ARG N N 112.89 0.2 1 645 58 ARG H H 9.42 0.02 1 646 58 ARG CA C 58.25 0.2 1 647 58 ARG HA H 3.05 0.02 1 648 58 ARG CB C 26.95 0.2 1 649 58 ARG HB2 H 1.91 0.02 2 650 58 ARG HB3 H 1.73 0.02 2 651 58 ARG CG C 28.95 0.2 1 652 58 ARG HG2 H 0.54 0.02 2 653 58 ARG HG3 H 1.21 0.02 2 654 58 ARG CD C 42.95 0.2 1 655 58 ARG HD2 H 2.92 0.02 2 656 58 ARG HD3 H 3.12 0.02 2 657 58 ARG NE N 82.80 0.2 1 658 58 ARG HE H 7.23 0.02 1 659 58 ARG CZ C 159.65 0.2 1 660 58 ARG C C 175.08 0.2 1 661 59 CYS N N 112.49 0.2 1 662 59 CYS H H 7.73 0.02 1 663 59 CYS CA C 57.35 0.2 1 664 59 CYS HA H 4.41 0.02 1 665 59 CYS CB C 45.45 0.2 1 666 59 CYS HB2 H 3.77 0.02 2 667 59 CYS HB3 H 3.33 0.02 2 668 59 CYS C C 174.08 0.2 1 669 60 ASN N N 121.39 0.2 1 670 60 ASN H H 9.13 0.02 1 671 60 ASN CA C 53.05 0.2 1 672 60 ASN HA H 4.77 0.02 1 673 60 ASN CB C 36.25 0.2 1 674 60 ASN HB2 H 2.72 0.02 2 675 60 ASN HB3 H 2.20 0.02 2 676 60 ASN ND2 N 117.40 0.2 1 677 60 ASN HD21 H 8.33 0.02 2 678 60 ASN HD22 H 8.01 0.02 2 679 60 ASN C C 173.78 0.2 1 680 61 ASN N N 121.59 0.2 1 681 61 ASN H H 7.56 0.02 1 682 61 ASN CA C 56.65 0.2 1 683 61 ASN HA H 4.01 0.02 1 684 61 ASN CB C 39.45 0.2 1 685 61 ASN HB2 H 2.42 0.02 2 686 61 ASN HB3 H 2.49 0.02 2 687 61 ASN ND2 N 112.80 0.2 1 688 61 ASN HD21 H 7.41 0.02 2 689 61 ASN HD22 H 6.56 0.02 2 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _PubMed_ID . _Citation_full ; Bartels C., Xia T.-H., Billeter M., Guntert P. & Wuthrich K. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules, J. Biomol. NMR (1995) 6, 1-10. ; save_