data_19704 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Neurotoxin II from snake venom Naja Oxiana in solution ; _BMRB_accession_number 19704 _BMRB_flat_file_name bmr19704.str _Entry_type original _Submission_date 2013-12-26 _Accession_date 2013-12-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Side chains dynamics from 13CH, 13CH2, 13CH3, 15NH, and 15NH2 NMR relaxation: R1, R2, NOE, dipole-dipole cross-correlation contribution to R1 and R2. Simulated NMR parameters from molecular dynamics trajectory. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lesovoy Dmitry M. . 2 Nolde Svetlana B. . 3 Bocharov Eduard V. . 4 Lyukmanova Ekaterina N. . 5 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count H_exchange_protection_factors 2 assigned_chemical_shifts 1 coupling_constants 1 dipole_dipole_cross_correlations 2 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 theoretical_chem_shifts 2 theoretical_coupling_constants 2 theoretical_dipole_dipole_cross_correlations 4 theoretical_heteronucl_NOEs 2 theoretical_heteronucl_T1_relaxation 2 theoretical_heteronucl_T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 380 "13C chemical shifts" 282 "15N chemical shifts" 83 "coupling constants" 243 "T1 relaxation values" 228 "T2 relaxation values" 61 "theoretical chemical shifts" 1376 "H exchange protection factors" 39 "pH NMR parameter values" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-27 update author 'update datasets, etc.' 2015-01-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5052 'Old 1H chemical shifts at pH=3.0' 5690 'Current data is the refinement of the old one' stop_ _Original_release_date 2015-01-26 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; An NMR-based approach for validation of protein side-chains dynamics in silico ; _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 Lesovoy Dmitry M. . 2 Nolde Svetlana B. . 3 Bocharov Eduard V. . 4 Lyukmanova Ekaterina N. . 5 Dubinnyi Maxim A. . 6 Arseniev Alexander S. . stop_ _Journal_abbreviation 'To be Published' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neurotoxin II from snake venom Naja Oxiana' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurotoxin II' $Neurotoxin_II stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neurotoxin_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6895.811 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # 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 . _Sequence_homology_query_revised_last_date . 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' . . . . . PRF 730936A 'neurotoxin II' . . . . . UNP P01427 'Short neurotoxin 1' . . . . . BMRB 16060 NT_II 100.00 61 100.00 100.00 9.43e-36 PDB 1JE9 'Nmr Solution Structure Of Nt2' 100.00 61 98.36 98.36 5.19e-35 PDB 1NOR 'Two-Dimensional 1h-Nmr Study Of The Spatial Structure Of Neurotoxin Ii From Naja Oxiana' 100.00 61 100.00 100.00 9.43e-36 PDB 2MJ4 'Neurotoxin Ii From Snake Venom Naja Oxiana In Solution' 100.00 61 100.00 100.00 9.43e-36 SP P01427 'RecName: Full=Short neurotoxin 1; AltName: Full=Neurotoxin II; Short=NTX II; AltName: Full=Neurotoxin alpha' 100.00 61 100.00 100.00 9.43e-36 SP P59276 'RecName: Full=Cobrotoxin-c; Short=CBT-c; AltName: Full=Short neurotoxin II; Short=NT2' 100.00 61 98.36 98.36 5.19e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Neurotoxin_II 'Central Asian cobra' 8657 Eukaryota Metazoa Naja oxiana 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 _Details $Neurotoxin_II 'recombinant technology' . Escherichia coli . NTII ; Neurotoxin II was produced and purified similarly to [E.V. Bocharov, E.N. Lyukmanova, Ya.S. Ermolyuk, A.A. Shulga, K.A. Pluzhnikov, D.A. Dolgikh, M.P. Kirpichnikov, A.S. Arseniev. Resonance assignment of 13C-15N-labeled snake neurotoxin II from Naja oxiana. Appl. Magn. Reson. (2003), 24: 247-254] with some differences. Briefly, Escherichia coli BL21 cells transformed by the NTII expression vector were grown at 28 C in M9 minimal medium (0.4% glycerol, 3 g/l KH2PO4, 6 g/l Na2HPO4, 0.5 g/l NaCl, 0.24 g/l MgSO4, 0.01 g/l CaCl2, 2 g/l NH4Cl, 1% thiamine chloride, 0.2% yeast extract) containing ampicillin (100 g/ml). Cells were collected by centrifugation at OD600 = 0.5 and then resuspended in the same volume of M9 medium containing 15NH4Cl (15N>99%; Martek Biosciences, Columbia) and [U-13C]-glucose (CIL, USA), as nitrogen and carbon sources, respectively. Gene expression was induced by increasing the cultivation temperature up to 37 C and cells were grown additionally for 48 h. The toxin was accumulated mainly in the growth medium. The cell culture was centrifuged (14000 g, 30 min, 4 C). Then growth medium was acidified to pH 4.5, heated at 70 C during 30 minutes and centrifuged once more (14000 g, 30 min, 4 C). The supernatant was diluted two-fold with Milli-Q water (Millipore, USA). First step of purification was made using cation-exchange SP-Sepharose Fast Flow resin (GE Healthcare, USA), equilibrated in 10 mM CH3COONa, pH 5.0. Protein fractions were eluted in the linear gradient of NaCl (from 0 mM to 1 M) and fractions containing neurotoxin were collected at 0.25 mM NaCl. After that the toxin were additionally purified on a MonoS HR5/5 column (GE Healthcare, USA), equilibrated with 10 mM CH3COONa, pH 5.0 and eluted from the column with 0.4 M NaCl. The buffer of protein sample was changed to 0.2 M CH3COOH using NAP -10 columns (GE Healthcare, USA). Finally NTII was lyophilized on an Alpha I-5 freeze dryer (Martin Christ Gefriertrocknungsanlagen GmbH, Germany). The yield of 15N-13C-NTII was ~ 15 mg/l of bacterial culture. ; 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 $Neurotoxin_II 1 mM '[U-99% 13C; U-99% 15N]' 'sodium azide' 0.3 mM 'natural abundance' 'citric acid' 10 mM 'natural abundance' Na2HPO4 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurotoxin_II 1 mM '[U-99% 15N]' 'sodium azide' 0.3 mM 'natural abundance' 'citric acid' 10 mM 'natural abundance' Na2HPO4 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurotoxin_II 1 mM '[U-99% 15N]' 'sodium azide' 0.3 mM 'natural abundance' 'citric acid' 10 mM 'natural abundance' Na2HPO4 20 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurotoxin_II 2 mM 'natural abundance' 'sodium azide' 0.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' ; Institute of Biophysical Chemistry and the Frankfurt Institute of Advanced Studies (FIAS) of the Goethe University Frankfurt am Main ; http://www.cyana.org/wiki/index.php/Main_Page stop_ loop_ _Task 'structure solution' stop_ _Details 'Linux version' save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' ; Institute of Molecular Biology and Biophysics, ETH Z rich rkeller@nmr.ch ; http://cara.nmr.ch/doku.php stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Linux version' save_ save_Mathematica _Saveframe_category software _Name Mathematica _Version . loop_ _Vendor _Address _Electronic_address 'Wolfram Research' . http://www.wolfram.com/mathematica/ stop_ loop_ _Task 'data analysis' stop_ _Details 'Linux version' save_ save_NMRPipe(ACME) _Saveframe_category software _Name NMRPipe(ACME) _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details 'Linux version' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '800153761 Hz' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_constant_time_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C constant time HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_constant_time_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C constant time HSQC aromatic' _Sample_label $sample_1 save_ save_2D_13C-15N_HSQC_carbon_detected_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-15N HSQC carbon detected' _Sample_label $sample_1 save_ save_2D_13C->13C_carbon_detected_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C->13C carbon detected' _Sample_label $sample_1 save_ save_2D_1H->(13C)->13C_carbon_detected_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H->(13C)->13C carbon detected' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ save_2D_DQF-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C(constant_time)_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C(constant time) NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_CLEANEX_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N CLEANEX' _Sample_label $sample_2 save_ save_3D_HNCO_modifined_for_hidrogen_bonds_detection_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO modifined for hidrogen bonds detection' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_spectra_set_for_H/D_exchange_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC spectra set for H/D exchange' _Sample_label $sample_2 save_ save_2D(1H-15N)_spectra_set_for_15N_R1_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for 15N R1' _Sample_label $sample_2 save_ save_2D(1H-15N)_spectra_set_for_NH-NH_dipolar_cross-correlation_contribution_to_15N_R1_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for NH-NH dipolar cross-correlation contribution to 15N R1' _Sample_label $sample_2 save_ save_2D(1H-15N)_spectra_set_for_15N_R2_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for 15N R2' _Sample_label $sample_2 save_ save_2D(1H-15N)_spectra_set_for_15N-1H_NOE_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for 15N-1H NOE' _Sample_label $sample_2 save_ save_2D(1H-13C)_spectra_set_for_13C_R1_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-13C) spectra set for 13C R1' _Sample_label $sample_1 save_ save_2D(1H-13C)_spectra_set_for_13C-1H_NOE_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-13C) spectra set for 13C-1H NOE' _Sample_label $sample_1 save_ save_2D(1H-13C)_spectra_set_for_CH-CH_dipolar_cross-correlation_contribution_to_13C_R1_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R1' _Sample_label $sample_1 save_ save_2D(1H-13C)_spectra_set_for_CH-CH_dipolar_cross-correlation_contribution_to_13C_R2_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R2' _Sample_label $sample_1 save_ save_2D(1H-15N)_spectra_set_for_15N_R1_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for 15N R1' _Sample_label $sample_3 save_ save_2D(1H-15N)_spectra_set_for_15N_R2_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for 15N R2' _Sample_label $sample_3 save_ save_2D(1H-15N)_spectra_set_for_15N-1H_NOE_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D(1H-15N) spectra set for 15N-1H NOE' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_Neurotoxin_II_13C_15N_1H _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C constant time HSQC aliphatic' '2D 1H-13C constant time HSQC aromatic' '2D 13C-15N HSQC carbon detected' '2D 13C->13C carbon detected' '2D 1H->(13C)->13C carbon detected' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D 1H-13C(constant time) NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Neurotoxin II' _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 1 LEU HA H 4.104 0.020 1 2 1 1 LEU HB2 H 1.448 0.020 1 3 1 1 LEU HB3 H 1.486 0.020 1 4 1 1 LEU HG H 1.375 0.020 1 5 1 1 LEU HD1 H 0.656 0.020 2 6 1 1 LEU HD2 H 0.552 0.020 2 7 1 1 LEU C C 170.532 0.400 1 8 1 1 LEU CA C 53.650 0.400 1 9 1 1 LEU CB C 42.643 0.400 1 10 1 1 LEU CG C 25.740 0.400 1 11 1 1 LEU CD1 C 21.441 0.400 1 12 1 1 LEU CD2 C 25.299 0.400 1 13 2 2 GLU H H 8.870 0.020 1 14 2 2 GLU HA H 5.038 0.020 1 15 2 2 GLU HB2 H 1.730 0.020 1 16 2 2 GLU HB3 H 1.730 0.020 1 17 2 2 GLU HG2 H 1.859 0.020 1 18 2 2 GLU HG3 H 1.996 0.020 1 19 2 2 GLU C C 174.236 0.400 1 20 2 2 GLU CA C 53.432 0.400 1 21 2 2 GLU CB C 30.992 0.400 1 22 2 2 GLU CG C 35.069 0.400 1 23 2 2 GLU CD C 181.659 0.400 1 24 2 2 GLU N N 127.735 0.400 1 25 3 3 CYS H H 8.664 0.020 1 26 3 3 CYS HA H 5.051 0.020 1 27 3 3 CYS HB2 H 2.308 0.020 1 28 3 3 CYS HB3 H 2.887 0.020 1 29 3 3 CYS C C 174.727 0.400 1 30 3 3 CYS CA C 50.417 0.400 1 31 3 3 CYS CB C 39.929 0.400 1 32 3 3 CYS N N 120.495 0.400 1 33 4 4 HIS H H 9.647 0.020 1 34 4 4 HIS HA H 5.171 0.020 1 35 4 4 HIS HB2 H 2.655 0.020 1 36 4 4 HIS HB3 H 3.548 0.020 1 37 4 4 HIS HD2 H 6.578 0.020 1 38 4 4 HIS HE1 H 7.992 0.020 1 39 4 4 HIS C C 175.445 0.400 1 40 4 4 HIS CA C 57.135 0.400 1 41 4 4 HIS CB C 27.353 0.400 1 42 4 4 HIS CG C 130.389 0.400 1 43 4 4 HIS CD2 C 122.738 0.400 1 44 4 4 HIS CE1 C 137.253 0.400 1 45 4 4 HIS N N 120.439 0.400 1 46 5 5 ASN H H 8.284 0.020 1 47 5 5 ASN HA H 4.798 0.020 1 48 5 5 ASN HB2 H 3.040 0.020 1 49 5 5 ASN HB3 H 2.027 0.020 1 50 5 5 ASN HD21 H 7.529 0.020 1 51 5 5 ASN HD22 H 6.986 0.020 1 52 5 5 ASN C C 173.159 0.400 1 53 5 5 ASN CA C 51.110 0.400 1 54 5 5 ASN CB C 37.952 0.400 1 55 5 5 ASN CG C 176.679 0.400 1 56 5 5 ASN N N 116.539 0.400 1 57 5 5 ASN ND2 N 113.547 0.400 1 58 6 6 GLN H H 9.069 0.020 1 59 6 6 GLN HA H 4.508 0.020 1 60 6 6 GLN HB2 H 1.864 0.020 1 61 6 6 GLN HB3 H 2.583 0.020 1 62 6 6 GLN HG2 H 2.576 0.020 1 63 6 6 GLN HG3 H 1.912 0.020 1 64 6 6 GLN HE21 H 7.725 0.020 1 65 6 6 GLN HE22 H 6.501 0.020 1 66 6 6 GLN C C 173.856 0.400 1 67 6 6 GLN CA C 54.973 0.400 1 68 6 6 GLN CB C 25.850 0.400 1 69 6 6 GLN CG C 32.409 0.400 1 70 6 6 GLN CD C 180.831 0.400 1 71 6 6 GLN N N 126.434 0.400 1 72 6 6 GLN NE2 N 109.365 0.400 1 73 7 7 GLN H H 8.393 0.020 1 74 7 7 GLN HA H 4.735 0.020 1 75 7 7 GLN HB2 H 1.971 0.020 2 76 7 7 GLN HB3 H 2.142 0.020 2 77 7 7 GLN HG2 H 2.552 0.020 1 78 7 7 GLN HG3 H 2.552 0.020 1 79 7 7 GLN HE21 H 7.395 0.020 1 80 7 7 GLN HE22 H 6.905 0.020 1 81 7 7 GLN C C 175.782 0.400 1 82 7 7 GLN CA C 53.731 0.400 1 83 7 7 GLN CB C 29.925 0.400 1 84 7 7 GLN CG C 33.439 0.400 1 85 7 7 GLN CD C 179.932 0.400 1 86 7 7 GLN N N 121.867 0.400 1 87 7 7 GLN NE2 N 111.418 0.400 1 88 8 8 SER H H 9.651 0.020 1 89 8 8 SER HA H 3.836 0.020 1 90 8 8 SER HB2 H 3.946 0.020 1 91 8 8 SER HB3 H 4.093 0.020 1 92 8 8 SER C C 173.893 0.400 1 93 8 8 SER CA C 59.315 0.400 1 94 8 8 SER CB C 61.573 0.400 1 95 8 8 SER N N 116.084 0.400 1 96 9 9 SER H H 8.253 0.020 1 97 9 9 SER HA H 4.623 0.020 1 98 9 9 SER HB2 H 3.913 0.020 1 99 9 9 SER HB3 H 3.951 0.020 1 100 9 9 SER C C 173.119 0.400 1 101 9 9 SER CA C 56.718 0.400 1 102 9 9 SER CB C 61.958 0.400 1 103 9 9 SER N N 119.720 0.400 1 104 10 10 GLN H H 8.038 0.020 1 105 10 10 GLN HA H 4.297 0.020 1 106 10 10 GLN HB2 H 1.966 0.020 1 107 10 10 GLN HB3 H 2.242 0.020 1 108 10 10 GLN HG2 H 2.424 0.020 2 109 10 10 GLN HG3 H 2.585 0.020 2 110 10 10 GLN HE21 H 7.554 0.020 1 111 10 10 GLN HE22 H 6.872 0.020 1 112 10 10 GLN C C 172.098 0.400 1 113 10 10 GLN CA C 54.310 0.400 1 114 10 10 GLN CB C 26.550 0.400 1 115 10 10 GLN CG C 33.536 0.400 1 116 10 10 GLN CD C 179.724 0.400 1 117 10 10 GLN N N 121.130 0.400 1 118 10 10 GLN NE2 N 112.206 0.400 1 119 11 11 PRO HA H 4.529 0.020 1 120 11 11 PRO HB2 H 1.731 0.020 1 121 11 11 PRO HB3 H 2.303 0.020 1 122 11 11 PRO HG2 H 2.105 0.020 1 123 11 11 PRO HG3 H 1.973 0.020 1 124 11 11 PRO HD2 H 3.572 0.020 1 125 11 11 PRO HD3 H 3.766 0.020 1 126 11 11 PRO C C 174.059 0.400 1 127 11 11 PRO CA C 60.718 0.400 1 128 11 11 PRO CB C 30.046 0.400 1 129 11 11 PRO CG C 27.201 0.400 1 130 11 11 PRO CD C 49.202 0.400 1 131 11 11 PRO N N 136.317 0.400 1 132 12 12 PRO HA H 3.775 0.020 1 133 12 12 PRO HB2 H 1.844 0.020 1 134 12 12 PRO HB3 H 1.885 0.020 1 135 12 12 PRO HG2 H 2.019 0.020 1 136 12 12 PRO HG3 H 1.816 0.020 1 137 12 12 PRO HD2 H 3.545 0.020 1 138 12 12 PRO HD3 H 3.779 0.020 1 139 12 12 PRO C C 175.895 0.400 1 140 12 12 PRO CA C 62.814 0.400 1 141 12 12 PRO CB C 31.256 0.400 1 142 12 12 PRO CG C 26.923 0.400 1 143 12 12 PRO CD C 49.737 0.400 1 144 12 12 PRO N N 133.490 0.400 1 145 13 13 THR H H 7.918 0.020 1 146 13 13 THR HA H 4.720 0.020 1 147 13 13 THR HB H 4.489 0.020 1 148 13 13 THR HG2 H 1.180 0.020 1 149 13 13 THR C C 174.613 0.400 1 150 13 13 THR CA C 59.608 0.400 1 151 13 13 THR CB C 72.165 0.400 1 152 13 13 THR CG2 C 20.664 0.400 1 153 13 13 THR N N 113.795 0.400 1 154 14 14 THR H H 8.612 0.020 1 155 14 14 THR HA H 4.996 0.020 1 156 14 14 THR HB H 3.702 0.020 1 157 14 14 THR HG2 H 0.445 0.020 1 158 14 14 THR C C 172.085 0.400 1 159 14 14 THR CA C 59.268 0.400 1 160 14 14 THR CB C 71.359 0.400 1 161 14 14 THR CG2 C 20.569 0.400 1 162 14 14 THR N N 113.678 0.400 1 163 15 15 LYS H H 8.719 0.020 1 164 15 15 LYS HA H 4.623 0.020 1 165 15 15 LYS HB2 H 1.523 0.020 2 166 15 15 LYS HB3 H 1.709 0.020 2 167 15 15 LYS HG2 H 1.184 0.020 1 168 15 15 LYS HG3 H 1.184 0.020 1 169 15 15 LYS HD2 H 1.621 0.020 1 170 15 15 LYS HD3 H 1.665 0.020 1 171 15 15 LYS HE2 H 2.923 0.020 1 172 15 15 LYS HE3 H 3.020 0.020 1 173 15 15 LYS C C 173.408 0.400 1 174 15 15 LYS CA C 53.470 0.400 1 175 15 15 LYS CB C 35.389 0.400 1 176 15 15 LYS CG C 22.763 0.400 1 177 15 15 LYS CD C 28.648 0.400 1 178 15 15 LYS CE C 41.255 0.400 1 179 15 15 LYS N N 118.848 0.400 1 180 16 16 THR H H 8.568 0.020 1 181 16 16 THR HA H 4.466 0.020 1 182 16 16 THR HB H 3.955 0.020 1 183 16 16 THR HG2 H 1.183 0.020 1 184 16 16 THR C C 173.947 0.400 1 185 16 16 THR CA C 62.004 0.400 1 186 16 16 THR CB C 68.162 0.400 1 187 16 16 THR CG2 C 21.013 0.400 1 188 16 16 THR N N 119.522 0.400 1 189 17 17 CYS H H 8.806 0.020 1 190 17 17 CYS HA H 4.801 0.020 1 191 17 17 CYS HB2 H 2.819 0.020 1 192 17 17 CYS HB3 H 3.541 0.020 1 193 17 17 CYS C C 174.293 0.400 1 194 17 17 CYS CA C 52.113 0.400 1 195 17 17 CYS CB C 38.548 0.400 1 196 17 17 CYS N N 126.659 0.400 1 197 18 18 SER H H 8.896 0.020 1 198 18 18 SER HA H 4.478 0.020 1 199 18 18 SER HB2 H 3.822 0.020 2 200 18 18 SER HB3 H 3.877 0.020 2 201 18 18 SER C C 174.252 0.400 1 202 18 18 SER CA C 57.546 0.400 1 203 18 18 SER CB C 61.955 0.400 1 204 18 18 SER N N 120.410 0.400 1 205 19 19 GLY H H 8.571 0.020 1 206 19 19 GLY HA2 H 3.743 0.020 1 207 19 19 GLY HA3 H 4.092 0.020 1 208 19 19 GLY C C 173.293 0.400 1 209 19 19 GLY CA C 44.670 0.400 1 210 19 19 GLY N N 112.665 0.400 1 211 20 20 GLU H H 7.771 0.020 1 212 20 20 GLU HA H 4.568 0.020 1 213 20 20 GLU HB2 H 1.900 0.020 1 214 20 20 GLU HB3 H 2.171 0.020 1 215 20 20 GLU HG2 H 2.323 0.020 1 216 20 20 GLU HG3 H 2.278 0.020 1 217 20 20 GLU C C 175.322 0.400 1 218 20 20 GLU CA C 55.447 0.400 1 219 20 20 GLU CB C 30.258 0.400 1 220 20 20 GLU CG C 34.904 0.400 1 221 20 20 GLU CD C 181.628 0.400 1 222 20 20 GLU N N 118.512 0.400 1 223 21 21 THR H H 8.675 0.020 1 224 21 21 THR HA H 4.368 0.020 1 225 21 21 THR HB H 4.363 0.020 1 226 21 21 THR HG2 H 1.146 0.020 1 227 21 21 THR C C 173.117 0.400 1 228 21 21 THR CA C 60.519 0.400 1 229 21 21 THR CB C 68.968 0.400 1 230 21 21 THR CG2 C 20.744 0.400 1 231 21 21 THR N N 110.032 0.400 1 232 22 22 ASN H H 7.818 0.020 1 233 22 22 ASN HA H 5.456 0.020 1 234 22 22 ASN HB2 H 2.287 0.020 1 235 22 22 ASN HB3 H 2.686 0.020 1 236 22 22 ASN HD21 H 7.146 0.020 1 237 22 22 ASN HD22 H 6.705 0.020 1 238 22 22 ASN C C 173.107 0.400 1 239 22 22 ASN CA C 51.367 0.400 1 240 22 22 ASN CB C 43.937 0.400 1 241 22 22 ASN CG C 174.901 0.400 1 242 22 22 ASN N N 119.136 0.400 1 243 22 22 ASN ND2 N 111.520 0.400 1 244 23 23 CYS H H 9.265 0.020 1 245 23 23 CYS HA H 5.612 0.020 1 246 23 23 CYS HB2 H 2.725 0.020 1 247 23 23 CYS HB3 H 3.286 0.020 1 248 23 23 CYS C C 174.106 0.400 1 249 23 23 CYS CA C 51.759 0.400 1 250 23 23 CYS CB C 38.731 0.400 1 251 23 23 CYS N N 116.239 0.400 1 252 24 24 TYR H H 8.741 0.020 1 253 24 24 TYR HA H 6.220 0.020 1 254 24 24 TYR HB2 H 2.949 0.020 1 255 24 24 TYR HB3 H 3.819 0.020 1 256 24 24 TYR HD1 H 6.698 0.020 1 257 24 24 TYR HD2 H 6.698 0.020 1 258 24 24 TYR HE1 H 6.539 0.020 1 259 24 24 TYR HE2 H 6.539 0.020 1 260 24 24 TYR C C 174.535 0.400 1 261 24 24 TYR CA C 55.456 0.400 1 262 24 24 TYR CB C 41.038 0.400 1 263 24 24 TYR CD1 C 133.016 0.400 1 264 24 24 TYR CD2 C 133.016 0.400 1 265 24 24 TYR CE1 C 116.236 0.400 1 266 24 24 TYR CE2 C 116.236 0.400 1 267 24 24 TYR CZ C 157.220 0.400 1 268 24 24 TYR N N 113.685 0.400 1 269 25 25 LYS H H 9.104 0.020 1 270 25 25 LYS HA H 5.087 0.020 1 271 25 25 LYS HB2 H 1.643 0.020 1 272 25 25 LYS HB3 H 1.972 0.020 1 273 25 25 LYS HG2 H 1.257 0.020 1 274 25 25 LYS HG3 H 1.257 0.020 1 275 25 25 LYS HD2 H 1.365 0.020 1 276 25 25 LYS HD3 H 1.365 0.020 1 277 25 25 LYS HE2 H 2.366 0.020 1 278 25 25 LYS HE3 H 2.366 0.020 1 279 25 25 LYS C C 172.539 0.400 1 280 25 25 LYS CA C 55.316 0.400 1 281 25 25 LYS CB C 36.420 0.400 1 282 25 25 LYS CG C 25.231 0.400 1 283 25 25 LYS CD C 28.956 0.400 1 284 25 25 LYS CE C 41.004 0.400 1 285 25 25 LYS N N 125.693 0.400 1 286 26 26 LYS H H 9.982 0.020 1 287 26 26 LYS HA H 5.899 0.020 1 288 26 26 LYS HB2 H 1.927 0.020 2 289 26 26 LYS HB3 H 2.048 0.020 2 290 26 26 LYS HG2 H 1.535 0.020 1 291 26 26 LYS HG3 H 1.535 0.020 1 292 26 26 LYS HD2 H 1.559 0.020 1 293 26 26 LYS HD3 H 1.559 0.020 1 294 26 26 LYS HE2 H 2.686 0.020 2 295 26 26 LYS HE3 H 2.632 0.020 2 296 26 26 LYS C C 173.815 0.400 1 297 26 26 LYS CA C 53.381 0.400 1 298 26 26 LYS CB C 37.099 0.400 1 299 26 26 LYS CG C 24.316 0.400 1 300 26 26 LYS CD C 29.878 0.400 1 301 26 26 LYS CE C 40.828 0.400 1 302 26 26 LYS N N 129.854 0.400 1 303 27 27 TRP H H 9.119 0.020 1 304 27 27 TRP HA H 6.212 0.020 1 305 27 27 TRP HB2 H 3.115 0.020 1 306 27 27 TRP HB3 H 3.266 0.020 1 307 27 27 TRP HD1 H 7.036 0.020 1 308 27 27 TRP HE1 H 10.296 0.020 1 309 27 27 TRP HE3 H 7.171 0.020 1 310 27 27 TRP HZ2 H 7.407 0.020 1 311 27 27 TRP HZ3 H 6.855 0.020 1 312 27 27 TRP HH2 H 7.124 0.020 1 313 27 27 TRP C C 172.810 0.400 1 314 27 27 TRP CA C 56.267 0.400 1 315 27 27 TRP CB C 33.374 0.400 1 316 27 27 TRP CG C 111.132 0.400 1 317 27 27 TRP CD1 C 126.315 0.400 1 318 27 27 TRP CD2 C 129.090 0.400 1 319 27 27 TRP CE2 C 138.640 0.400 1 320 27 27 TRP CE3 C 120.695 0.400 1 321 27 27 TRP CZ2 C 113.903 0.400 1 322 27 27 TRP CZ3 C 120.914 0.400 1 323 27 27 TRP CH2 C 123.806 0.400 1 324 27 27 TRP N N 123.412 0.400 1 325 27 27 TRP NE1 N 130.930 0.400 1 326 28 28 TRP H H 8.679 0.020 1 327 28 28 TRP HA H 5.017 0.020 1 328 28 28 TRP HB2 H 3.327 0.020 1 329 28 28 TRP HB3 H 3.590 0.020 1 330 28 28 TRP HD1 H 6.976 0.020 1 331 28 28 TRP HE1 H 10.257 0.020 1 332 28 28 TRP HE3 H 7.175 0.020 1 333 28 28 TRP HZ2 H 7.400 0.020 1 334 28 28 TRP HZ3 H 6.731 0.020 1 335 28 28 TRP HH2 H 7.158 0.020 1 336 28 28 TRP C C 171.959 0.400 1 337 28 28 TRP CA C 56.106 0.400 1 338 28 28 TRP CB C 30.758 0.400 1 339 28 28 TRP CG C 110.020 0.400 1 340 28 28 TRP CD1 C 126.824 0.400 1 341 28 28 TRP CD2 C 129.086 0.400 1 342 28 28 TRP CE2 C 138.370 0.400 1 343 28 28 TRP CE3 C 120.075 0.400 1 344 28 28 TRP CZ2 C 114.017 0.400 1 345 28 28 TRP CZ3 C 120.219 0.400 1 346 28 28 TRP CH2 C 123.437 0.400 1 347 28 28 TRP N N 120.984 0.400 1 348 28 28 TRP NE1 N 130.294 0.400 1 349 29 29 SER H H 8.552 0.020 1 350 29 29 SER HA H 5.246 0.020 1 351 29 29 SER HB2 H 3.713 0.020 2 352 29 29 SER HB3 H 3.837 0.020 2 353 29 29 SER C C 173.021 0.400 1 354 29 29 SER CA C 56.493 0.400 1 355 29 29 SER CB C 64.345 0.400 1 356 29 29 SER N N 113.876 0.400 1 357 30 30 ASP H H 8.596 0.020 1 358 30 30 ASP HA H 4.825 0.020 1 359 30 30 ASP HB2 H 3.110 0.020 2 360 30 30 ASP HB3 H 2.821 0.020 2 361 30 30 ASP C C 175.923 0.400 1 362 30 30 ASP CA C 52.176 0.400 1 363 30 30 ASP CB C 41.496 0.400 1 364 30 30 ASP CG C 178.780 0.400 1 365 30 30 ASP N N 125.122 0.400 1 366 31 31 HIS H H 8.772 0.020 1 367 31 31 HIS HA H 4.386 0.020 1 368 31 31 HIS HB2 H 3.333 0.020 1 369 31 31 HIS HB3 H 3.280 0.020 1 370 31 31 HIS HD2 H 7.276 0.020 1 371 31 31 HIS HE1 H 8.454 0.020 1 372 31 31 HIS C C 174.685 0.400 1 373 31 31 HIS CA C 57.535 0.400 1 374 31 31 HIS CB C 27.086 0.400 1 375 31 31 HIS CG C 131.178 0.400 1 376 31 31 HIS CD2 C 118.958 0.400 1 377 31 31 HIS CE1 C 136.064 0.400 1 378 31 31 HIS N N 117.632 0.400 1 379 32 32 ARG H H 8.678 0.020 1 380 32 32 ARG HA H 4.202 0.020 1 381 32 32 ARG HB2 H 1.815 0.020 2 382 32 32 ARG HB3 H 1.850 0.020 2 383 32 32 ARG HG2 H 1.519 0.020 2 384 32 32 ARG HG3 H 1.246 0.020 2 385 32 32 ARG HD2 H 3.170 0.020 2 386 32 32 ARG HD3 H 3.089 0.020 2 387 32 32 ARG HE H 7.352 0.020 1 388 32 32 ARG HH11 H 6.776 0.020 1 389 32 32 ARG HH12 H 6.776 0.020 1 390 32 32 ARG HH21 H 6.775 0.020 1 391 32 32 ARG HH22 H 6.775 0.020 1 392 32 32 ARG C C 175.318 0.400 1 393 32 32 ARG CA C 55.834 0.400 1 394 32 32 ARG CB C 29.508 0.400 1 395 32 32 ARG CG C 25.994 0.400 1 396 32 32 ARG CD C 42.462 0.400 1 397 32 32 ARG CZ C 159.066 0.400 1 398 32 32 ARG N N 117.896 0.400 1 399 32 32 ARG NE N 84.680 0.400 1 400 32 32 ARG NH1 N 71.902 0.400 1 401 32 32 ARG NH2 N 71.482 0.400 1 402 33 33 GLY H H 7.904 0.020 1 403 33 33 GLY HA2 H 3.870 0.020 1 404 33 33 GLY HA3 H 4.236 0.020 1 405 33 33 GLY C C 171.412 0.400 1 406 33 33 GLY CA C 43.657 0.400 1 407 33 33 GLY N N 108.623 0.400 1 408 34 34 THR H H 8.322 0.020 1 409 34 34 THR HA H 4.623 0.020 1 410 34 34 THR HB H 3.801 0.020 1 411 34 34 THR HG2 H 1.042 0.020 1 412 34 34 THR C C 172.818 0.400 1 413 34 34 THR CA C 61.783 0.400 1 414 34 34 THR CB C 69.196 0.400 1 415 34 34 THR CG2 C 20.678 0.400 1 416 34 34 THR N N 117.635 0.400 1 417 35 35 ILE H H 8.643 0.020 1 418 35 35 ILE HA H 3.877 0.020 1 419 35 35 ILE HB H 0.048 0.020 1 420 35 35 ILE HG12 H 0.739 0.020 1 421 35 35 ILE HG13 H 0.976 0.020 1 422 35 35 ILE HG2 H 0.322 0.020 1 423 35 35 ILE HD1 H 0.499 0.020 1 424 35 35 ILE C C 173.094 0.400 1 425 35 35 ILE CA C 59.088 0.400 1 426 35 35 ILE CB C 37.467 0.400 1 427 35 35 ILE CG1 C 26.585 0.400 1 428 35 35 ILE CG2 C 17.685 0.400 1 429 35 35 ILE CD1 C 11.219 0.400 1 430 35 35 ILE N N 131.385 0.400 1 431 36 36 ILE H H 7.462 0.020 1 432 36 36 ILE HA H 5.131 0.020 1 433 36 36 ILE HB H 1.367 0.020 1 434 36 36 ILE HG12 H 0.810 0.020 1 435 36 36 ILE HG13 H 1.446 0.020 1 436 36 36 ILE HG2 H 0.810 0.020 1 437 36 36 ILE HD1 H 0.599 0.020 1 438 36 36 ILE C C 174.646 0.400 1 439 36 36 ILE CA C 58.817 0.400 1 440 36 36 ILE CB C 40.952 0.400 1 441 36 36 ILE CG1 C 26.381 0.400 1 442 36 36 ILE CG2 C 17.969 0.400 1 443 36 36 ILE CD1 C 13.351 0.400 1 444 36 36 ILE N N 121.317 0.400 1 445 37 37 GLU H H 9.888 0.020 1 446 37 37 GLU HA H 4.897 0.020 1 447 37 37 GLU HB2 H 2.230 0.020 2 448 37 37 GLU HB3 H 2.277 0.020 2 449 37 37 GLU HG2 H 2.286 0.020 2 450 37 37 GLU HG3 H 2.552 0.020 2 451 37 37 GLU C C 173.236 0.400 1 452 37 37 GLU CA C 53.724 0.400 1 453 37 37 GLU CB C 33.639 0.400 1 454 37 37 GLU CG C 36.042 0.400 1 455 37 37 GLU CD C 182.583 0.400 1 456 37 37 GLU N N 128.954 0.400 1 457 38 38 ARG H H 8.661 0.020 1 458 38 38 ARG HA H 4.835 0.020 1 459 38 38 ARG HB2 H 1.093 0.020 1 460 38 38 ARG HB3 H 1.400 0.020 1 461 38 38 ARG HG2 H 1.445 0.020 1 462 38 38 ARG HG3 H 1.555 0.020 1 463 38 38 ARG HD2 H 3.051 0.020 1 464 38 38 ARG HD3 H 3.051 0.020 1 465 38 38 ARG HE H 7.162 0.020 1 466 38 38 ARG HH11 H 6.776 0.020 1 467 38 38 ARG HH12 H 6.776 0.020 1 468 38 38 ARG HH21 H 6.775 0.020 1 469 38 38 ARG HH22 H 6.775 0.020 1 470 38 38 ARG C C 174.209 0.400 1 471 38 38 ARG CA C 52.930 0.400 1 472 38 38 ARG CB C 33.980 0.400 1 473 38 38 ARG CG C 28.045 0.400 1 474 38 38 ARG CD C 43.278 0.400 1 475 38 38 ARG CZ C 158.800 0.400 1 476 38 38 ARG N N 123.859 0.400 1 477 38 38 ARG NE N 84.622 0.400 1 478 38 38 ARG NH1 N 71.969 0.400 1 479 38 38 ARG NH2 N 71.560 0.400 1 480 39 39 GLY H H 6.267 0.020 1 481 39 39 GLY HA2 H 3.847 0.020 1 482 39 39 GLY HA3 H 3.782 0.020 1 483 39 39 GLY C C 171.159 0.400 1 484 39 39 GLY CA C 45.442 0.400 1 485 39 39 GLY N N 104.392 0.400 1 486 40 40 CYS H H 8.693 0.020 1 487 40 40 CYS HA H 5.185 0.020 1 488 40 40 CYS HB2 H 3.150 0.020 1 489 40 40 CYS HB3 H 2.927 0.020 1 490 40 40 CYS C C 174.093 0.400 1 491 40 40 CYS CA C 55.413 0.400 1 492 40 40 CYS CB C 43.610 0.400 1 493 40 40 CYS N N 118.836 0.400 1 494 41 41 GLY H H 9.237 0.020 1 495 41 41 GLY HA2 H 3.699 0.020 1 496 41 41 GLY HA3 H 4.273 0.020 1 497 41 41 GLY C C 169.975 0.400 1 498 41 41 GLY CA C 43.139 0.400 1 499 41 41 GLY N N 111.168 0.400 1 500 42 42 CYS H H 8.058 0.020 1 501 42 42 CYS HA H 5.069 0.020 1 502 42 42 CYS HB2 H 2.582 0.020 1 503 42 42 CYS HB3 H 2.833 0.020 1 504 42 42 CYS C C 170.387 0.400 1 505 42 42 CYS CA C 52.343 0.400 1 506 42 42 CYS CB C 36.986 0.400 1 507 42 42 CYS N N 113.121 0.400 1 508 43 43 PRO HA H 4.255 0.020 1 509 43 43 PRO HB2 H 1.591 0.020 1 510 43 43 PRO HB3 H 1.851 0.020 1 511 43 43 PRO HG2 H 0.970 0.020 1 512 43 43 PRO HG3 H 0.727 0.020 1 513 43 43 PRO HD2 H 2.892 0.020 1 514 43 43 PRO HD3 H 2.698 0.020 1 515 43 43 PRO C C 173.571 0.400 1 516 43 43 PRO CA C 61.477 0.400 1 517 43 43 PRO CB C 31.517 0.400 1 518 43 43 PRO CG C 24.474 0.400 1 519 43 43 PRO CD C 49.607 0.400 1 520 43 43 PRO N N 138.721 0.400 1 521 44 44 LYS H H 7.767 0.020 1 522 44 44 LYS HA H 4.159 0.020 1 523 44 44 LYS HB2 H 1.570 0.020 2 524 44 44 LYS HB3 H 1.621 0.020 2 525 44 44 LYS HG2 H 1.306 0.020 2 526 44 44 LYS HG3 H 1.403 0.020 2 527 44 44 LYS HD2 H 1.589 0.020 1 528 44 44 LYS HD3 H 1.589 0.020 1 529 44 44 LYS HE2 H 2.920 0.020 1 530 44 44 LYS HE3 H 2.920 0.020 1 531 44 44 LYS C C 176.592 0.400 1 532 44 44 LYS CA C 55.063 0.400 1 533 44 44 LYS CB C 31.648 0.400 1 534 44 44 LYS CG C 23.948 0.400 1 535 44 44 LYS CD C 28.037 0.400 1 536 44 44 LYS CE C 41.280 0.400 1 537 44 44 LYS N N 116.977 0.400 1 538 45 45 VAL H H 8.127 0.020 1 539 45 45 VAL HA H 4.406 0.020 1 540 45 45 VAL HB H 1.978 0.020 1 541 45 45 VAL HG1 H 0.680 0.020 2 542 45 45 VAL HG2 H 0.672 0.020 2 543 45 45 VAL C C 174.435 0.400 1 544 45 45 VAL CA C 58.381 0.400 1 545 45 45 VAL CB C 34.085 0.400 1 546 45 45 VAL CG1 C 21.701 0.400 1 547 45 45 VAL CG2 C 17.956 0.400 1 548 45 45 VAL N N 116.938 0.400 1 549 46 46 LYS H H 7.863 0.020 1 550 46 46 LYS HA H 4.396 0.020 1 551 46 46 LYS HB2 H 1.452 0.020 1 552 46 46 LYS HB3 H 1.677 0.020 1 553 46 46 LYS HG2 H 1.301 0.020 1 554 46 46 LYS HG3 H 1.343 0.020 1 555 46 46 LYS HD2 H 1.525 0.020 1 556 46 46 LYS HD3 H 1.525 0.020 1 557 46 46 LYS HE2 H 2.806 0.020 1 558 46 46 LYS HE3 H 2.806 0.020 1 559 46 46 LYS C C 172.594 0.400 1 560 46 46 LYS CA C 53.383 0.400 1 561 46 46 LYS CB C 31.283 0.400 1 562 46 46 LYS CG C 23.940 0.400 1 563 46 46 LYS CD C 28.183 0.400 1 564 46 46 LYS CE C 41.140 0.400 1 565 46 46 LYS N N 122.896 0.400 1 566 47 47 PRO HA H 4.239 0.020 1 567 47 47 PRO HB2 H 1.749 0.020 1 568 47 47 PRO HB3 H 2.239 0.020 1 569 47 47 PRO HG2 H 2.044 0.020 1 570 47 47 PRO HG3 H 1.919 0.020 1 571 47 47 PRO HD2 H 3.471 0.020 1 572 47 47 PRO HD3 H 3.738 0.020 1 573 47 47 PRO C C 176.608 0.400 1 574 47 47 PRO CA C 63.159 0.400 1 575 47 47 PRO CB C 30.650 0.400 1 576 47 47 PRO CG C 27.024 0.400 1 577 47 47 PRO CD C 49.516 0.400 1 578 47 47 PRO N N 133.461 0.400 1 579 48 48 GLY H H 8.585 0.020 1 580 48 48 GLY HA2 H 3.539 0.020 1 581 48 48 GLY HA3 H 4.206 0.020 1 582 48 48 GLY C C 172.916 0.400 1 583 48 48 GLY CA C 44.122 0.400 1 584 48 48 GLY N N 112.179 0.400 1 585 49 49 VAL H H 7.545 0.020 1 586 49 49 VAL HA H 4.036 0.020 1 587 49 49 VAL HB H 1.983 0.020 1 588 49 49 VAL HG1 H 0.780 0.020 2 589 49 49 VAL HG2 H 0.490 0.020 2 590 49 49 VAL C C 173.875 0.400 1 591 49 49 VAL CA C 61.147 0.400 1 592 49 49 VAL CB C 31.780 0.400 1 593 49 49 VAL CG1 C 21.176 0.400 1 594 49 49 VAL CG2 C 20.794 0.400 1 595 49 49 VAL N N 121.312 0.400 1 596 50 50 ASN H H 8.216 0.020 1 597 50 50 ASN HA H 4.275 0.020 1 598 50 50 ASN HB2 H 0.692 0.020 1 599 50 50 ASN HB3 H 0.766 0.020 1 600 50 50 ASN HD21 H 6.025 0.020 1 601 50 50 ASN HD22 H 6.895 0.020 1 602 50 50 ASN C C 171.865 0.400 1 603 50 50 ASN CA C 52.193 0.400 1 604 50 50 ASN CB C 37.780 0.400 1 605 50 50 ASN CG C 176.405 0.400 1 606 50 50 ASN N N 124.651 0.400 1 607 50 50 ASN ND2 N 114.181 0.400 1 608 51 51 LEU H H 8.096 0.020 1 609 51 51 LEU HA H 5.213 0.020 1 610 51 51 LEU HB2 H 1.191 0.020 1 611 51 51 LEU HB3 H 1.639 0.020 1 612 51 51 LEU HG H 1.407 0.020 1 613 51 51 LEU HD1 H 0.861 0.020 2 614 51 51 LEU HD2 H 0.828 0.020 2 615 51 51 LEU C C 174.585 0.400 1 616 51 51 LEU CA C 53.287 0.400 1 617 51 51 LEU CB C 46.262 0.400 1 618 51 51 LEU CG C 26.910 0.400 1 619 51 51 LEU CD1 C 23.441 0.400 1 620 51 51 LEU CD2 C 26.576 0.400 1 621 51 51 LEU N N 122.116 0.400 1 622 52 52 ASN H H 9.387 0.020 1 623 52 52 ASN HA H 5.166 0.020 1 624 52 52 ASN HB2 H 2.909 0.020 2 625 52 52 ASN HB3 H 2.886 0.020 2 626 52 52 ASN HD21 H 7.611 0.020 1 627 52 52 ASN HD22 H 6.962 0.020 1 628 52 52 ASN C C 173.251 0.400 1 629 52 52 ASN CA C 51.886 0.400 1 630 52 52 ASN CB C 41.606 0.400 1 631 52 52 ASN CG C 174.997 0.400 1 632 52 52 ASN N N 124.854 0.400 1 633 52 52 ASN ND2 N 110.856 0.400 1 634 53 53 CYS H H 8.933 0.020 1 635 53 53 CYS HA H 5.847 0.020 1 636 53 53 CYS HB2 H 3.172 0.020 1 637 53 53 CYS HB3 H 3.366 0.020 1 638 53 53 CYS C C 171.442 0.400 1 639 53 53 CYS CA C 52.930 0.400 1 640 53 53 CYS CB C 42.537 0.400 1 641 53 53 CYS N N 122.521 0.400 1 642 54 54 CYS H H 9.383 0.020 1 643 54 54 CYS HA H 5.202 0.020 1 644 54 54 CYS HB2 H 3.558 0.020 1 645 54 54 CYS HB3 H 3.268 0.020 1 646 54 54 CYS C C 173.402 0.400 1 647 54 54 CYS CA C 53.439 0.400 1 648 54 54 CYS CB C 45.084 0.400 1 649 54 54 CYS N N 120.045 0.400 1 650 55 55 ARG H H 8.786 0.020 1 651 55 55 ARG HA H 5.002 0.020 1 652 55 55 ARG HB2 H 1.798 0.020 1 653 55 55 ARG HB3 H 2.194 0.020 1 654 55 55 ARG HG2 H 1.740 0.020 1 655 55 55 ARG HG3 H 1.561 0.020 1 656 55 55 ARG HD2 H 3.225 0.020 1 657 55 55 ARG HD3 H 3.225 0.020 1 658 55 55 ARG HE H 7.153 0.020 1 659 55 55 ARG HH11 H 6.777 0.020 1 660 55 55 ARG HH12 H 6.777 0.020 1 661 55 55 ARG HH21 H 6.777 0.020 1 662 55 55 ARG HH22 H 6.777 0.020 1 663 55 55 ARG C C 174.778 0.400 1 664 55 55 ARG CA C 56.073 0.400 1 665 55 55 ARG CB C 31.457 0.400 1 666 55 55 ARG CG C 26.198 0.400 1 667 55 55 ARG CD C 42.725 0.400 1 668 55 55 ARG CZ C 158.815 0.400 1 669 55 55 ARG N N 118.394 0.400 1 670 55 55 ARG NE N 84.589 0.400 1 671 55 55 ARG NH1 N 71.980 0.400 1 672 55 55 ARG NH2 N 71.560 0.400 1 673 56 56 THR H H 7.421 0.020 1 674 56 56 THR HA H 4.690 0.020 1 675 56 56 THR HB H 4.265 0.020 1 676 56 56 THR HG2 H 1.140 0.020 1 677 56 56 THR C C 172.583 0.400 1 678 56 56 THR CA C 59.078 0.400 1 679 56 56 THR CB C 70.956 0.400 1 680 56 56 THR CG2 C 21.307 0.400 1 681 56 56 THR N N 110.430 0.400 1 682 57 57 ASP H H 8.227 0.020 1 683 57 57 ASP HA H 4.669 0.020 1 684 57 57 ASP HB2 H 2.437 0.020 1 685 57 57 ASP HB3 H 2.385 0.020 1 686 57 57 ASP C C 176.660 0.400 1 687 57 57 ASP CA C 54.956 0.400 1 688 57 57 ASP CB C 40.615 0.400 1 689 57 57 ASP CG C 178.263 0.400 1 690 57 57 ASP N N 119.012 0.400 1 691 58 58 ARG H H 9.491 0.020 1 692 58 58 ARG HA H 3.243 0.020 1 693 58 58 ARG HB2 H 1.917 0.020 1 694 58 58 ARG HB3 H 2.082 0.020 1 695 58 58 ARG HG2 H 0.521 0.020 1 696 58 58 ARG HG3 H 1.197 0.020 1 697 58 58 ARG HD2 H 2.919 0.020 1 698 58 58 ARG HD3 H 3.103 0.020 1 699 58 58 ARG HE H 7.244 0.020 1 700 58 58 ARG HH11 H 6.777 0.020 1 701 58 58 ARG HH12 H 6.777 0.020 1 702 58 58 ARG HH21 H 6.777 0.020 1 703 58 58 ARG HH22 H 6.777 0.020 1 704 58 58 ARG C C 174.617 0.400 1 705 58 58 ARG CA C 57.402 0.400 1 706 58 58 ARG CB C 25.671 0.400 1 707 58 58 ARG CG C 27.722 0.400 1 708 58 58 ARG CD C 41.977 0.400 1 709 58 58 ARG CZ C 158.562 0.400 1 710 58 58 ARG N N 112.926 0.400 1 711 58 58 ARG NE N 83.453 0.400 1 712 58 58 ARG NH1 N 71.902 0.400 1 713 58 58 ARG NH2 N 71.489 0.400 1 714 59 59 CYS H H 7.797 0.020 1 715 59 59 CYS HA H 4.456 0.020 1 716 59 59 CYS HB2 H 3.344 0.020 1 717 59 59 CYS HB3 H 3.778 0.020 1 718 59 59 CYS C C 173.236 0.400 1 719 59 59 CYS CA C 56.422 0.400 1 720 59 59 CYS CB C 44.321 0.400 1 721 59 59 CYS N N 113.341 0.400 1 722 60 60 ASN H H 9.079 0.020 1 723 60 60 ASN HA H 4.724 0.020 1 724 60 60 ASN HB2 H 2.826 0.020 1 725 60 60 ASN HB3 H 2.146 0.020 1 726 60 60 ASN HD21 H 8.238 0.020 1 727 60 60 ASN HD22 H 8.000 0.020 1 728 60 60 ASN C C 172.744 0.400 1 729 60 60 ASN CA C 52.040 0.400 1 730 60 60 ASN CB C 36.021 0.400 1 731 60 60 ASN CG C 178.957 0.400 1 732 60 60 ASN N N 121.757 0.400 1 733 60 60 ASN ND2 N 117.590 0.400 1 734 61 61 ASN H H 7.485 0.020 1 735 61 61 ASN HA H 3.841 0.020 1 736 61 61 ASN HB2 H 2.336 0.020 2 737 61 61 ASN HB3 H 2.493 0.020 2 738 61 61 ASN HD21 H 7.270 0.020 1 739 61 61 ASN HD22 H 6.376 0.020 1 740 61 61 ASN C C 180.002 0.400 1 741 61 61 ASN CA C 55.872 0.400 1 742 61 61 ASN CB C 37.975 0.400 1 743 61 61 ASN CG C 175.240 0.400 1 744 61 61 ASN N N 121.348 0.400 1 745 61 61 ASN ND2 N 111.889 0.400 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $NMRPipe(ACME) stop_ loop_ _Experiment_label '3D HNHA' '2D DQF-COSY' '3D HNCO modifined for hidrogen bonds detection' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Neurotoxin II' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 GLU H 2 GLU HA 9.0 . . 0.5 2 3JHNHA 3 CYS H 3 CYS HA 9.4 . . 0.5 3 3JHNHA 4 HIS H 4 HIS HA 6.2 . . 0.5 4 3JHNHA 5 ASN H 5 ASN HA 10.4 . . 0.5 5 3JHNHA 6 GLN H 6 GLN HA 5.7 . . 0.5 6 3JHNHA 7 GLN H 7 GLN HA 7.4 . . 0.5 7 3JHNHA 8 SER H 8 SER HA 4.9 . . 0.5 8 3JHNHA 9 SER H 9 SER HA 8.7 . . 0.5 9 3JHNHA 10 GLN H 10 GLN HA 4.8 . . 0.5 10 3JHNHA 13 THR H 13 THR HA 8.8 . . 0.5 11 3JHNHA 14 THR H 14 THR HA 9.0 . . 0.5 12 3JHNHA 15 LYS H 15 LYS HA 8.4 . . 0.5 13 3JHNHA 16 THR H 16 THR HA 7.6 . . 0.5 14 3JHNHA 17 CYS H 17 CYS HA 7.7 . . 0.5 15 3JHNHA 18 SER H 18 SER HA 6.6 . . 0.5 16 3JHNHA 19 GLY H 19 GLY HA2 5.6 . . 1.0 17 3JHNHA 19 GLY H 19 GLY HA3 6.5 . . 1.0 18 3JHNHA 20 GLU H 20 GLU HA 7.2 . . 0.5 19 3JHNHA 21 THR H 21 THR HA 9.3 . . 0.5 20 3JHNHA 22 ASN H 22 ASN HA 9.6 . . 0.5 21 3JHNHA 23 CYS H 23 CYS HA 9.6 . . 0.5 22 3JHNHA 24 TYR H 24 TYR HA 9.2 . . 0.5 23 3JHNHA 25 LYS H 25 LYS HA 8.5 . . 0.5 24 3JHNHA 26 LYS H 26 LYS HA 9.8 . . 0.5 25 3JHNHA 27 TRP H 27 TRP HA 8.0 . . 0.5 26 3JHNHA 28 TRP H 28 TRP HA 6.8 . . 0.5 27 3JHNHA 29 SER H 29 SER HA 8.4 . . 0.5 28 3JHNHA 30 ASP H 30 ASP HA 8.0 . . 0.5 29 3JHNHA 31 HIS H 31 HIS HA 4.7 . . 0.5 30 3JHNHA 32 ARG H 32 ARG HA 8.0 . . 0.5 31 3JHNHA 33 GLY H 33 GLY HA2 3.6 . . 1.0 32 3JHNHA 33 GLY H 33 GLY HA3 6.7 . . 1.0 33 3JHNHA 34 THR H 34 THR HA 8.1 . . 0.5 34 3JHNHA 35 ILE H 35 ILE HA 8.9 . . 0.5 35 3JHNHA 36 ILE H 36 ILE HA 8.7 . . 0.5 36 3JHNHA 37 GLU H 37 GLU HA 9.2 . . 0.5 37 3JHNHA 38 ARG H 38 ARG HA 8.9 . . 0.5 38 3JHNHA 39 GLY H 39 GLY HA3 2.6 . . 1.0 39 3JHNHA 39 GLY H 39 GLY HA2 3.1 . . 1.0 40 3JHNHA 40 CYS H 40 CYS HA 7.8 . . 0.5 41 3JHNHA 41 GLY H 41 GLY HA2 3.9 . . 1.0 42 3JHNHA 41 GLY H 41 GLY HA3 8.7 . . 1.0 43 3JHNHA 42 CYS H 42 CYS HA 7.6 . . 0.5 44 3JHNHA 44 LYS H 44 LYS HA 6.7 . . 0.5 45 3JHNHA 45 VAL H 45 VAL HA 8.7 . . 0.5 46 3JHNHA 46 LYS H 46 LYS HA 6.5 . . 0.5 47 3JHNHA 48 GLY H 48 GLY HA2 4.4 . . 1.0 48 3JHNHA 48 GLY H 48 GLY HA3 7.7 . . 1.0 49 3JHNHA 49 VAL H 49 VAL HA 8.5 . . 0.5 50 3JHNHA 50 ASN H 50 ASN HA 8.0 . . 0.5 51 3JHNHA 51 LEU H 51 LEU HA 8.3 . . 0.5 52 3JHNHA 52 ASN H 52 ASN HA 9.1 . . 0.5 53 3JHNHA 53 CYS H 53 CYS HA 9.1 . . 0.5 54 3JHNHA 54 CYS H 54 CYS HA 8.1 . . 0.5 55 3JHNHA 55 ARG H 55 ARG HA 8.6 . . 0.5 56 3JHNHA 56 THR H 56 THR HA 9.2 . . 0.5 57 3JHNHA 57 ASP H 57 ASP HA 1.4 . . 0.5 58 3JHNHA 58 ARG H 58 ARG HA 6.5 . . 0.5 59 3JHNHA 59 CYS H 59 CYS HA 3.5 . . 0.5 60 3JHNHA 60 ASN H 60 ASN HA 7.9 . . 0.5 61 3JHNHA 61 ASN H 61 ASN HA 5.6 . . 0.5 62 3JHAHB 1 LEU HA 1 LEU HB3 11.6 . . 1 63 3JHAHB 1 LEU HA 1 LEU HB2 3.3 . . 1 64 3JHAHB 3 CYS HA 3 CYS HB2 12.3 . . 1 65 3JHAHB 3 CYS HA 3 CYS HB3 2.4 . . 1 66 3JHAHB 4 HIS HA 4 HIS HB2 12.3 . . 1 67 3JHAHB 4 HIS HA 4 HIS HB3 2.0 . . 1 68 3JHAHB 5 ASN HA 5 ASN HB3 3.9 . . 1 69 3JHAHB 5 ASN HA 5 ASN HB2 3.7 . . 1 70 3JHAHB 6 GLN HA 6 GLN HB3 2.5 . . 1 71 3JHAHB 6 GLN HA 6 GLN HB2 7.2 . . 1 72 3JHAHB 7 GLN HA 7 GLN HB2 8.6 . . 1 73 3JHAHB 7 GLN HA 7 GLN HB3 5.6 . . 1 74 3JHAHB 8 SER HA 8 SER HB2 10.0 . . 1 75 3JHAHB 8 SER HA 8 SER HB3 3.6 . . 1 76 3JHAHB 9 SER HA 9 SER HB3 3.9 . . 1 77 3JHAHB 9 SER HA 9 SER HB2 6.1 . . 1 78 3JHAHB 10 GLN HA 10 GLN HB2 13.3 . . 1 79 3JHAHB 10 GLN HA 10 GLN HB3 2.0 . . 1 80 3JHBHG 10 GLN HB2 10 GLN HG2 8.6 . . 1 81 3JHBHG 10 GLN HB3 10 GLN HG2 9.2 . . 1 82 3JHAHB 11 PRO HA 11 PRO HB3 7.4 . . 1 83 3JHAHB 11 PRO HA 11 PRO HB2 9.5 . . 1 84 3JHBHG 11 PRO HB3 11 PRO HG2 3.7 . . 1 85 3JHBHG 11 PRO HB3 11 PRO HG3 7.4 . . 1 86 3JHBHG 11 PRO HB2 11 PRO HG2 6.6 . . 1 87 3JHBHG 11 PRO HB2 11 PRO HG3 10.0 . . 1 88 3JHDHG 11 PRO HD2 11 PRO HG2 6.5 . . 1 89 3JHDHG 11 PRO HD2 11 PRO HG3 10.2 . . 1 90 3JHDHG 11 PRO HD3 11 PRO HG2 3.1 . . 1 91 3JHDHG 11 PRO HD3 11 PRO HG3 9.2 . . 1 92 3JHAHB 12 PRO HA 12 PRO HB3 7.5 . . 1 93 3JHAHB 12 PRO HA 12 PRO HB2 8.7 . . 1 94 3JHDHG 12 PRO HD2 12 PRO HG2 7.3 . . 1 95 3JHDHG 12 PRO HD2 12 PRO HG3 7.4 . . 1 96 3JHDHG 12 PRO HD3 12 PRO HG2 6.3 . . 1 97 3JHDHG 12 PRO HD3 12 PRO HG3 8.0 . . 1 98 3JHAHB 13 THR HA 13 THR HB 1.9 . . 1 99 3JHAHB 14 THR HA 14 THR HB 3.4 . . 1 100 3JHAHB 15 LYS HA 15 LYS HB2 7.0 . . 1 101 3JHAHB 15 LYS HA 15 LYS HB3 4.6 . . 1 102 3JHDHE 15 LYS HD2 15 LYS HE2 12.6 . . 1 103 3JHDHE 15 LYS HD2 15 LYS HE3 4.9 . . 1 104 3JHDHE 15 LYS HD3 15 LYS HE2 5.4 . . 1 105 3JHDHE 15 LYS HD3 15 LYS HE3 10.3 . . 1 106 3JHAHB 16 THR HA 16 THR HB 8.6 . . 1 107 3JHAHB 17 CYS HA 17 CYS HB2 12.4 . . 1 108 3JHAHB 17 CYS HA 17 CYS HB3 3.2 . . 1 109 3JHAHB 18 SER HA 18 SER HB2 6.8 . . 1 110 3JHAHB 18 SER HA 18 SER HB3 5.9 . . 1 111 3JHAHB 20 GLU HA 20 GLU HB2 11.5 . . 1 112 3JHAHB 20 GLU HA 20 GLU HB3 4.8 . . 1 113 3JHBHG 20 GLU HB2 20 GLU HG2 7.9 . . 1 114 3JHBHG 20 GLU HB3 20 GLU HG2 3.0 . . 1 115 3JHBHG 20 GLU HB2 20 GLU HG3 3.0 . . 1 116 3JHBHG 20 GLU HB3 20 GLU HG3 10.3 . . 1 117 3JHAHB 22 ASN HA 22 ASN HB2 11.0 . . 1 118 3JHAHB 22 ASN HA 22 ASN HB3 2.1 . . 1 119 3JHAHB 23 CYS HA 23 CYS HB2 12.7 . . 1 120 3JHAHB 23 CYS HA 23 CYS HB3 3.5 . . 1 121 3JHAHB 24 TYR HA 24 TYR HB3 2.9 . . 1 122 3JHAHB 24 TYR HA 24 TYR HB2 4.6 . . 1 123 3JHAHB 25 LYS HA 25 LYS HB2 4.2 . . 1 124 3JHAHB 25 LYS HA 25 LYS HB3 11.5 . . 1 125 3JHAHB 26 LYS HA 26 LYS HB2 8.6 . . 1 126 3JHAHB 26 LYS HA 26 LYS HB3 5.6 . . 1 127 3JHAHB 27 TRP HA 27 TRP HB2 3.5 . . 1 128 3JHAHB 27 TRP HA 27 TRP HB3 3.7 . . 1 129 3JHAHB 28 TRP HA 28 TRP HB2 3.6 . . 1 130 3JHAHB 28 TRP HA 28 TRP HB3 3.6 . . 1 131 3JHAHB 29 SER HA 29 SER HB2 7.2 . . 1 132 3JHAHB 29 SER HA 29 SER HB3 4.9 . . 1 133 3JHAHB 30 ASP HA 30 ASP HB2 3.7 . . 1 134 3JHAHB 30 ASP HA 30 ASP HB3 5.5 . . 1 135 3JHAHB 31 HIS HA 31 HIS HB2 7.6 . . 1 136 3JHAHB 31 HIS HA 31 HIS HB3 5.2 . . 1 137 3JHAHB 32 ARG HA 32 ARG HB2 10.4 . . 1 138 3JHAHB 32 ARG HA 32 ARG HB3 4.8 . . 1 139 3JHDHG 32 ARG HD2 32 ARG HG2 6.8 . . 1 140 3JHDHG 32 ARG HD2 32 ARG HG3 5.3 . . 1 141 3JHDHG 32 ARG HD3 32 ARG HG2 5.8 . . 1 142 3JHDHG 32 ARG HD3 32 ARG HG3 8.7 . . 1 143 3JHAHB 34 THR HA 34 THR HB 9.2 . . 1 144 3JHAHB 35 ILE HA 35 ILE HB 10.8 . . 1 145 3JHBHG 35 ILE HB 35 ILE HG13 3.5 . . 1 146 3JHBHG 35 ILE HB 35 ILE HG12 6.7 . . 1 147 3JHAHB 36 ILE HA 36 ILE HB 11.3 . . 1 148 3JHAHB 37 GLU HA 37 GLU HB2 7.2 . . 1 149 3JHAHB 37 GLU HA 37 GLU HB3 7.1 . . 1 150 3JHAHB 38 ARG HA 38 ARG HB2 12.4 . . 1 151 3JHAHB 38 ARG HA 38 ARG HB3 2.6 . . 1 152 3JHGHB 38 ARG HG2 38 ARG HB2 13.3 . . 1 153 3JHGHB 38 ARG HG3 38 ARG HB2 3.0 . . 1 154 3JHAHB 40 CYS HA 40 CYS HB2 12.4 . . 1 155 3JHAHB 40 CYS HA 40 CYS HB3 2.6 . . 1 156 3JHAHB 42 CYS HA 42 CYS HB3 11.7 . . 1 157 3JHAHB 42 CYS HA 42 CYS HB2 2.4 . . 1 158 3JHAHB 43 PRO HA 43 PRO HB2 2.6 . . 1 159 3JHAHB 43 PRO HA 43 PRO HB3 9.2 . . 1 160 3JHBHG 43 PRO HB2 43 PRO HG2 7.3 . . 1 161 3JHBHG 43 PRO HB2 43 PRO HG3 3.2 . . 1 162 3JHBHG 43 PRO HB3 43 PRO HG2 10.9 . . 1 163 3JHBHG 43 PRO HB3 43 PRO HG3 7.1 . . 1 164 3JHDHG 43 PRO HD3 43 PRO HG2 9.3 . . 1 165 3JHDHG 43 PRO HD3 43 PRO HG3 6.8 . . 1 166 3JHDHG 43 PRO HD2 43 PRO HG2 8.8 . . 1 167 3JHDHG 43 PRO HD2 43 PRO HG3 2.9 . . 1 168 3JHAHB 44 LYS HA 44 LYS HB2 6.5 . . 1 169 3JHAHB 44 LYS HA 44 LYS HB3 9.2 . . 1 170 3JHAHB 45 VAL HA 45 VAL HB 3.9 . . 1 171 3JHAHB 46 LYS HA 46 LYS HB2 9.7 . . 1 172 3JHAHB 46 LYS HA 46 LYS HB3 3.4 . . 1 173 3JHBHG 46 LYS HB3 46 LYS HG2 5.2 . . 1 174 3JHBHG 46 LYS HB3 46 LYS HG3 11.6 . . 1 175 3JHAHB 47 PRO HA 47 PRO HB3 7.6 . . 1 176 3JHAHB 47 PRO HA 47 PRO HB2 9.3 . . 1 177 3JHBHG 47 PRO HB3 47 PRO HG3 4.5 . . 1 178 3JHBHG 47 PRO HB3 47 PRO HG2 3.2 . . 1 179 3JHBHG 47 PRO HB2 47 PRO HG3 12.0 . . 1 180 3JHBHG 47 PRO HB2 47 PRO HG2 7.7 . . 1 181 3JHDHG 47 PRO HD2 47 PRO HG3 10.2 . . 1 182 3JHDHG 47 PRO HD2 47 PRO HG2 6.0 . . 1 183 3JHDHG 47 PRO HD3 47 PRO HG3 8.2 . . 1 184 3JHDHG 47 PRO HD3 47 PRO HG2 3.4 . . 1 185 3JHAHB 49 VAL HA 49 VAL HB 10.6 . . 1 186 3JHAHB 50 ASN HA 50 ASN HB2 12.3 . . 1 187 3JHAHB 50 ASN HA 50 ASN HB3 3.5 . . 1 188 3JHAHB 51 LEU HA 51 LEU HB2 4.8 . . 1 189 3JHAHB 51 LEU HA 51 LEU HB3 12.1 . . 1 190 3JHBHG 51 LEU HB2 51 LEU HG 11.2 . . 1 191 3JHAHB 52 ASN HA 52 ASN HB2 7.1 . . 1 192 3JHAHB 52 ASN HA 52 ASN HB3 8.0 . . 1 193 3JHAHB 53 CYS HA 53 CYS HB2 13.3 . . 1 194 3JHAHB 53 CYS HA 53 CYS HB3 2.6 . . 1 195 3JHAHB 54 CYS HA 54 CYS HB2 1.9 . . 1 196 3JHAHB 54 CYS HA 54 CYS HB3 4.3 . . 1 197 3JHAHB 55 ARG HA 55 ARG HB2 9.8 . . 1 198 3JHAHB 55 ARG HA 55 ARG HB3 3.4 . . 1 199 3JHBHG 55 ARG HB2 55 ARG HG3 3.0 . . 1 200 3JHBHG 55 ARG HB3 55 ARG HG3 12.0 . . 1 201 3JHBHG 55 ARG HB2 55 ARG HG2 8.5 . . 1 202 3JHBHG 55 ARG HB3 55 ARG HG2 3.5 . . 1 203 3JHAHB 56 THR HA 56 THR HB 2.7 . . 1 204 3JHAHB 57 ASP HA 57 ASP HB2 11.4 . . 1 205 3JHAHB 57 ASP HA 57 ASP HB3 3.1 . . 1 206 3JHAHB 58 ARG HA 58 ARG HB3 2.8 . . 1 207 3JHAHB 58 ARG HA 58 ARG HB2 12.3 . . 1 208 3JHBHG 58 ARG HB3 58 ARG HG3 11.3 . . 1 209 3JHBHG 58 ARG HB3 58 ARG HG2 3.0 . . 1 210 3JHBHG 58 ARG HB2 58 ARG HG3 3.0 . . 1 211 3JHBHG 58 ARG HB2 58 ARG HG2 10.0 . . 1 212 3JHDHG 58 ARG HD2 58 ARG HG3 9.3 . . 1 213 3JHDHG 58 ARG HD2 58 ARG HG2 7.0 . . 1 214 3JHDHG 58 ARG HD3 58 ARG HG3 8.0 . . 1 215 3JHDHG 58 ARG HD3 58 ARG HG2 4.2 . . 1 216 3JHAHB 59 CYS HA 59 CYS HB3 3.8 . . 1 217 3JHAHB 59 CYS HA 59 CYS HB2 2.3 . . 1 218 3JHAHB 60 ASN HA 60 ASN HB3 3.6 . . 1 219 3JHAHB 60 ASN HA 60 ASN HB2 3.2 . . 1 220 3JHAHB 61 ASN HA 61 ASN HB2 5.5 . . 1 221 3JHAHB 61 ASN HA 61 ASN HB3 7.6 . . 1 222 3JNC 2 GLU N 57 ASP CG -0.33 . . 0.09 223 3JNC 3 CYS N 15 LYS C -0.59 . . 0.05 224 3JNC 8 SER N 36 ILE C -0.39 . . 0.08 225 3JNC 10 GLN N 7 GLN C -0.20 . . 0.13 226 3JNC 15 LYS N 3 CYS C -0.65 . . 0.05 227 3JNC 21 THR N 20 GLU CD -0.35 . . 0.08 228 3JNC 23 CYS N 54 CYS C -0.82 . . 0.05 229 3JNC 24 TYR N 39 GLY C -0.59 . . 0.05 230 3JNC 25 LYS N 52 ASN C -0.58 . . 0.05 231 3JNC 26 LYS N 37 GLU C -0.74 . . 0.05 232 3JNC 27 TRP N 50 ASN C -0.40 . . 0.07 233 3JNC 28 TRP N 35 ILE C -0.34 . . 0.08 234 3JNC 30 ASP N 33 GLY C -0.41 . . 0.07 235 3JNC 33 GLY N 30 ASP C -0.18 . . 0.13 236 3JNC 35 ILE N 28 TRP C -0.67 . . 0.05 237 3JNC 37 GLU N 26 LYS C -0.83 . . 0.05 238 3JNC 39 GLY N 24 TYR C -0.19 . . 0.13 239 3JNC 41 GLY N 22 ASN C -0.48 . . 0.06 240 3JNC 50 ASN N 27 TRP C -0.58 . . 0.05 241 3JNC 52 ASN N 25 LYS C -0.63 . . 0.05 242 3JNC 54 CYS N 23 CYS C -0.51 . . 0.06 243 3JNC 59 CYS N 56 THR C -0.21 . . 0.13 stop_ save_ save_Neurotoxin_II_800_R1_15NH_15NH2_13CH_13CH2_13CH3 _Saveframe_category T1_relaxation _Details ; For XHn groups a cycle of gradient blocks was used during the T1 delay according to [Bruschweiler JBNMR 2003][Yang PPL 2011] for preventing the dipole-dipole cross-correlated relaxation effects. ; loop_ _Software_label $CARA $Mathematica stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800153761 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'Neurotoxin II' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 GLU N 2.05 0.08 2 3 CYS N 1.97 0.08 3 4 HIS N 1.98 0.08 4 5 ASN N 2.05 0.08 5 6 GLN N 2.19 0.09 6 7 GLN N 2.05 0.08 7 8 SER N 1.98 0.08 8 9 SER N 1.88 0.08 9 10 GLN N 2.07 0.08 10 13 THR N 1.97 0.08 11 14 THR N 1.91 0.08 12 15 LYS N 2.06 0.17 13 16 THR N 1.89 0.08 14 17 CYS N 1.98 0.08 15 18 SER N 1.48 0.06 16 19 GLY N 1.90 0.16 17 20 GLU N 1.85 0.07 18 21 THR N 1.87 0.07 19 22 ASN N 1.99 0.08 20 23 CYS N 1.93 0.08 21 24 TYR N 2.09 0.08 22 25 LYS N 2.10 0.08 23 26 LYS N 2.12 0.08 24 27 TRP N 2.13 0.09 25 28 TRP N 2.13 0.09 26 29 SER N 1.87 0.07 27 30 ASP N 1.79 0.07 28 32 ARG N 1.79 0.07 29 33 GLY N 1.63 0.07 30 34 THR N 1.62 0.07 31 35 ILE N 1.95 0.08 32 36 ILE N 1.93 0.15 33 37 GLU N 2.04 0.08 34 38 ARG N 1.95 0.08 35 39 GLY N 2.06 0.08 36 40 CYS N 2.02 0.16 37 41 GLY N 2.01 0.08 38 42 CYS N 1.82 0.07 39 44 LYS N 1.77 0.07 40 45 VAL N 1.74 0.07 41 46 LYS N 1.77 0.07 42 48 GLY N 1.67 0.07 43 49 VAL N 1.90 0.08 44 50 ASN N 1.95 0.08 45 51 LEU N 1.90 0.08 46 52 ASN N 2.03 0.08 47 53 CYS N 1.82 0.07 48 54 CYS N 2.06 0.08 49 55 ARG N 1.92 0.08 50 56 THR N 1.89 0.08 51 57 ASP N 1.86 0.07 52 58 ARG N 2.03 0.08 53 59 CYS N 2.12 0.08 54 60 ASN N 2.19 0.09 55 61 ASN N 1.89 0.16 56 27 TRP NE1 1.79 0.07 57 28 TRP NE1 1.77 0.07 58 32 ARG NE 0.96 0.04 59 38 ARG NE 1.68 0.07 60 55 ARG NE 0.79 0.04 61 58 ARG NE 1.32 0.05 62 5 ASN ND2 2.84 0.03 63 6 GLN NE2 3.01 0.08 64 7 GLN NE2 1.08 0.02 65 10 GLN NE2 1.27 0.01 66 22 ASN ND2 1.86 0.02 67 50 ASN ND2 1.97 0.05 68 52 ASN ND2 1.53 0.04 69 60 ASN ND2 3.10 0.05 70 61 ASN ND2 2.12 0.04 71 1 LEU CA 1.49 0.04 72 2 GLU CA 1.51 0.04 73 3 CYS CA 1.40 0.04 74 4 HIS CA 1.46 0.04 75 6 GLN CA 1.47 0.06 76 8 SER CA 1.54 0.04 77 10 GLN CA 1.41 0.04 78 11 PRO CA 1.40 0.04 79 12 PRO CA 1.36 0.04 80 14 THR CA 1.46 0.06 81 16 THR CA 1.39 0.06 82 17 CYS CA 1.51 0.06 83 18 SER CA 1.41 0.06 84 20 GLU CA 1.40 0.06 85 21 THR CA 1.32 0.04 86 22 ASN CA 1.48 0.04 87 23 CYS CA 1.44 0.04 88 24 TYR CA 1.50 0.07 89 25 LYS CA 1.37 0.05 90 26 LYS CA 1.55 0.08 91 27 TRP CA 1.47 0.04 92 29 SER CA 1.55 0.04 93 30 ASP CA 1.53 0.07 94 31 HIS CA 1.62 0.04 95 32 ARG CA 1.50 0.04 96 35 ILE CA 1.28 0.04 97 36 ILE CA 1.36 0.04 98 37 GLU CA 1.40 0.05 99 40 CYS CA 1.36 0.04 100 42 CYS CA 1.35 0.04 101 43 PRO CA 1.37 0.04 102 44 LYS CA 1.55 0.04 103 45 VAL CA 1.65 0.04 104 46 LYS CA 1.48 0.04 105 47 PRO CA 1.28 0.04 106 49 VAL CA 1.38 0.04 107 50 ASN CA 1.40 0.04 108 51 LEU CA 1.41 0.05 109 52 ASN CA 1.41 0.04 110 53 CYS CA 1.42 0.04 111 54 CYS CA 1.44 0.04 112 58 ARG CA 1.46 0.04 113 59 CYS CA 1.40 0.04 114 61 ASN CA 1.59 0.04 115 13 THR CB 1.46 0.04 116 14 THR CB 1.61 0.04 117 16 THR CB 1.83 0.04 118 21 THR CB 1.62 0.04 119 34 THR CB 1.52 0.04 120 35 ILE CB 1.44 0.04 121 36 ILE CB 1.29 0.04 122 45 VAL CB 1.68 0.04 123 49 VAL CB 1.67 0.04 124 56 THR CB 1.64 0.04 125 19 GLY CA 2.37 0.04 126 33 GLY CA 2.46 0.04 127 39 GLY CA 2.36 0.04 128 41 GLY CA 2.58 0.04 129 48 GLY CA 2.43 0.04 130 1 LEU CB 2.86 0.04 131 2 GLU CB 3.91 0.06 132 3 CYS CB 2.22 0.04 133 4 HIS CB 2.66 0.04 134 5 ASN CB 2.37 0.04 135 6 GLN CB 2.34 0.05 136 7 GLN CB 3.32 0.04 137 8 SER CB 2.86 0.04 138 9 SER CB 3.63 0.04 139 10 GLN CB 2.31 0.04 140 11 PRO CB 1.92 0.04 141 12 PRO CB 1.84 0.04 142 15 LYS CB 3.88 0.04 143 18 SER CB 4.11 0.04 144 20 GLU CB 2.72 0.04 145 22 ASN CB 2.59 0.04 146 23 CYS CB 2.35 0.04 147 24 TYR CB 2.42 0.04 148 25 LYS CB 2.79 0.04 149 26 LYS CB 3.24 0.04 150 27 TRP CB 2.19 0.04 151 28 TRP CB 2.30 0.04 152 29 SER CB 3.86 0.04 153 30 ASP CB 2.77 0.04 154 31 HIS CB 3.79 0.04 155 32 ARG CB 3.34 0.04 156 37 GLU CB 3.82 0.04 157 38 ARG CB 2.28 0.04 158 40 CYS CB 2.36 0.04 159 42 CYS CB 2.26 0.04 160 43 PRO CB 2.00 0.04 161 44 LYS CB 3.86 0.04 162 46 LYS CB 3.48 0.04 163 47 PRO CB 1.86 0.04 164 50 ASN CB 2.50 0.04 165 51 LEU CB 2.64 0.04 166 52 ASN CB 4.14 0.04 167 53 CYS CB 2.32 0.04 168 54 CYS CB 2.30 0.04 169 55 ARG CB 3.12 0.04 170 57 ASP CB 2.64 0.04 171 58 ARG CB 2.45 0.04 172 59 CYS CB 2.36 0.04 173 60 ASN CB 2.26 0.04 174 61 ASN CB 3.42 0.04 175 2 GLU CG 3.50 0.04 176 6 GLN CG 2.33 0.04 177 7 GLN CG 2.76 0.04 178 10 GLN CG 3.30 0.04 179 11 PRO CG 1.78 0.04 180 12 PRO CG 1.36 0.02 181 15 LYS CG 3.56 0.05 182 20 GLU CG 2.82 0.04 183 25 LYS CG 2.88 0.04 184 26 LYS CG 3.25 0.04 185 32 ARG CG 2.91 0.04 186 35 ILE CG1 2.63 0.04 187 36 ILE CG1 1.74 0.04 188 37 GLU CG 3.30 0.04 189 38 ARG CG 2.29 0.04 190 43 PRO CG 1.76 0.02 191 44 LYS CG 2.92 0.04 192 47 PRO CG 1.71 0.04 193 55 ARG CG 2.84 0.04 194 58 ARG CG 2.31 0.04 195 11 PRO CD 2.03 0.04 196 12 PRO CD 1.87 0.04 197 15 LYS CD 2.32 0.04 198 25 LYS CD 2.69 0.04 199 26 LYS CD 2.46 0.05 200 32 ARG CD 3.08 0.04 201 38 ARG CD 2.52 0.09 202 43 PRO CD 2.09 0.04 203 44 LYS CD 2.29 0.04 204 46 LYS CD 2.48 0.04 205 47 PRO CD 1.98 0.04 206 55 ARG CD 3.16 0.04 207 58 ARG CD 3.63 0.04 208 15 LYS CE 2.03 0.04 209 25 LYS CE 2.65 0.06 210 26 LYS CE 2.40 0.04 211 44 LYS CE 1.84 0.04 212 46 LYS CE 2.32 0.04 213 1 LEU CD1 1.70 0.04 214 13 THR CG2 3.28 0.05 215 14 THR CG2 3.05 0.05 216 16 THR CG2 2.20 0.05 217 21 THR CG2 1.92 0.05 218 34 THR CG2 1.97 0.05 219 35 ILE CG2 2.09 0.05 220 35 ILE CD1 0.95 0.04 221 36 ILE CG2 1.34 0.04 222 36 ILE CD1 0.81 0.04 223 45 VAL CG1 3.35 0.05 224 45 VAL CG2 2.05 0.05 225 49 VAL CG1 2.23 0.05 226 49 VAL CG2 1.59 0.04 227 51 LEU CD1 1.33 0.04 228 56 THR CG2 2.54 0.05 stop_ save_ save_Neurotoxin_II_800_R2_15NH_15NHD _Saveframe_category T2_relaxation _Details 'For 15NHD/15NDH groups mean 15N R2 values (15NR2[15NHD]+15NR2[15NDH])/2 were presented.' loop_ _Software_label $CARA $Mathematica stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800153761 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'Neurotoxin II' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 GLU N 6.64 0.27 . . 2 3 CYS N 7.05 0.28 . . 3 4 HIS N 5.86 0.25 . . 4 5 ASN N 12.60 0.50 . . 5 6 GLN N 5.84 0.23 . . 6 7 GLN N 7.24 0.29 . . 7 8 SER N 5.32 0.21 . . 8 9 SER N 12.88 0.80 . . 9 10 GLN N 5.24 0.21 . . 10 13 THR N 5.27 0.21 . . 11 14 THR N 5.30 0.21 . . 12 15 LYS N 12.00 0.96 . . 13 16 THR N 7.07 0.28 . . 14 17 CYS N 9.12 0.36 . . 15 18 SER N 8.20 0.33 . . 16 19 GLY N 5.34 0.39 . . 17 20 GLU N 4.85 0.19 . . 18 21 THR N 11.10 0.44 . . 19 22 ASN N 5.22 0.21 . . 20 23 CYS N 5.17 0.21 . . 21 24 TYR N 5.17 0.21 . . 22 25 LYS N 5.70 0.23 . . 23 26 LYS N 5.90 0.24 . . 24 27 TRP N 5.61 0.22 . . 25 28 TRP N 5.40 0.22 . . 26 29 SER N 5.00 0.20 . . 27 30 ASP N 4.91 0.20 . . 28 32 ARG N 6.17 0.25 . . 29 33 GLY N 3.96 0.16 . . 30 34 THR N 4.15 0.17 . . 31 35 ILE N 5.42 0.22 . . 32 36 ILE N 5.41 0.47 . . 33 37 GLU N 6.43 0.26 . . 34 38 ARG N 5.12 0.20 . . 35 39 GLY N 7.91 0.32 . . 36 40 CYS N 5.27 0.42 . . 37 41 GLY N 5.05 0.20 . . 38 42 CYS N 4.58 0.18 . . 39 44 LYS N 4.28 0.17 . . 40 45 VAL N 4.29 0.17 . . 41 46 LYS N 4.22 0.17 . . 42 48 GLY N 3.99 0.16 . . 43 49 VAL N 4.62 0.18 . . 44 50 ASN N 4.93 0.20 . . 45 51 LEU N 4.96 0.20 . . 46 52 ASN N 5.16 0.21 . . 47 53 CYS N 4.42 0.18 . . 48 54 CYS N 5.06 0.20 . . 49 55 ARG N 4.67 0.19 . . 50 56 THR N 5.53 0.22 . . 51 57 ASP N 5.56 0.22 . . 52 58 ARG N 6.05 0.24 . . 53 59 CYS N 6.12 0.24 . . 54 60 ASN N 5.98 0.24 . . 55 61 ASN N 5.91 0.57 . . 56 27 TRP NE1 3.94 0.16 . . 57 28 TRP NE1 4.00 0.16 . . 58 32 ARG NE 1.80 0.08 . . 59 38 ARG NE 4.10 0.16 . . 60 55 ARG NE 1.09 0.05 . . 61 58 ARG NE 2.46 0.10 . . stop_ save_ save_Neurotoxin_II_800_NOE_15NH_15NH2_13CH_13CH2_13CH3 _Saveframe_category heteronuclear_NOE _Details 'For XHn NOE values were measured according to [Yang PPL 2011].' loop_ _Software_label $CARA $Mathematica stop_ loop_ _Experiment_label '2D(1H-15N) spectra set for 15N-1H NOE' '2D(1H-13C) spectra set for 13C-1H NOE' '2D(1H-15N) spectra set for 15N-1H NOE' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800153761 _Mol_system_component_name 'Neurotoxin II' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 GLU 0.80 0.03 3 CYS 0.77 0.03 4 HIS 0.80 0.03 5 ASN 0.80 0.03 6 GLN 0.76 0.03 7 GLN 0.78 0.03 8 SER 0.78 0.03 9 SER 0.74 0.03 10 GLN 0.78 0.03 13 THR 0.81 0.03 14 THR 0.80 0.03 15 LYS 0.81 0.03 16 THR 0.75 0.03 17 CYS 0.78 0.03 18 SER 0.51 0.03 19 GLY 0.70 0.06 20 GLU 0.74 0.03 21 THR 0.75 0.03 22 ASN 0.76 0.03 23 CYS 0.79 0.03 24 TYR 0.82 0.03 25 LYS 0.81 0.03 26 LYS 0.81 0.03 27 TRP 0.78 0.03 28 TRP 0.82 0.03 29 SER 0.76 0.03 30 ASP 0.64 0.03 32 ARG 0.59 0.03 33 GLY 0.61 0.03 34 THR 0.70 0.03 35 ILE 0.76 0.03 36 ILE 0.78 0.06 37 GLU 0.82 0.03 38 ARG 0.80 0.03 39 GLY 0.81 0.03 40 CYS 0.80 0.03 41 GLY 0.79 0.03 42 CYS 0.78 0.03 44 LYS 0.80 0.03 45 VAL 0.67 0.03 46 LYS 0.65 0.03 48 GLY 0.67 0.03 49 VAL 0.76 0.03 50 ASN 0.78 0.03 51 LEU 0.79 0.03 52 ASN 0.78 0.03 53 CYS 0.78 0.03 54 CYS 0.80 0.03 55 ARG 0.75 0.03 56 THR 0.81 0.03 57 ASP 0.82 0.03 58 ARG 0.80 0.03 59 CYS 0.83 0.03 60 ASN 0.81 0.03 61 ASN 0.73 0.06 27 TRP 0.78 0.03 28 TRP 0.75 0.03 32 ARG -0.31 0.03 38 ARG 0.69 0.03 55 ARG -1.27 0.03 58 ARG 0.21 0.03 5 ASN 0.75 0.03 6 GLN 0.80 0.03 7 GLN -0.59 0.04 10 GLN -0.88 0.04 22 ASN 0.24 0.03 50 ASN 0.47 0.04 52 ASN -0.64 0.04 60 ASN 0.86 0.04 61 ASN 0.41 0.03 1 LEU 1.24 0.03 2 GLU 1.22 0.02 3 CYS 1.16 0.02 4 HIS 1.17 0.02 6 GLN 1.17 0.02 8 SER 1.23 0.02 10 GLN 1.23 0.02 11 PRO 1.30 0.04 12 PRO 1.21 0.02 14 THR 1.19 0.02 16 THR 1.23 0.02 18 SER 1.37 0.05 21 THR 1.27 0.03 22 ASN 1.19 0.02 23 CYS 1.17 0.02 24 TYR 1.17 0.02 25 LYS 1.16 0.02 26 LYS 1.27 0.03 27 TRP 1.17 0.02 29 SER 1.28 0.03 31 HIS 1.41 0.04 32 ARG 1.35 0.03 35 ILE 1.23 0.02 36 ILE 1.16 0.02 37 GLU 1.17 0.02 40 CYS 1.19 0.02 42 CYS 1.16 0.02 43 PRO 1.25 0.02 44 LYS 1.25 0.02 45 VAL 1.29 0.03 46 LYS 1.28 0.03 47 PRO 1.33 0.03 49 VAL 1.25 0.02 50 ASN 1.21 0.02 51 LEU 1.23 0.02 52 ASN 1.19 0.02 53 CYS 1.19 0.02 54 CYS 1.18 0.02 58 ARG 1.16 0.02 59 CYS 1.18 0.02 61 ASN 1.22 0.02 13 THR 1.29 0.03 14 THR 1.27 0.02 16 THR 1.27 0.03 21 THR 1.31 0.03 34 THR 1.33 0.03 35 ILE 1.29 0.03 36 ILE 1.30 0.03 45 VAL 1.38 0.03 49 VAL 1.35 0.03 56 THR 1.27 0.02 19 GLY 1.33 0.03 33 GLY 1.45 0.04 39 GLY 1.27 0.03 41 GLY 1.22 0.03 48 GLY 1.33 0.04 1 LEU 1.27 0.03 2 GLU 1.55 0.05 3 CYS 1.17 0.05 4 HIS 1.16 0.02 5 ASN 1.22 0.04 6 GLN 1.23 0.02 7 GLN 1.75 0.07 8 SER 1.31 0.03 9 SER 1.41 0.04 10 GLN 1.31 0.02 11 PRO 1.32 0.03 12 PRO 1.61 0.06 15 LYS 1.44 0.04 18 SER 1.60 0.06 20 GLU 1.29 0.03 22 ASN 1.34 0.03 23 CYS 1.21 0.02 24 TYR 1.22 0.02 25 LYS 1.35 0.03 26 LYS 1.79 0.08 27 TRP 1.24 0.02 28 TRP 1.21 0.04 29 SER 1.50 0.05 30 ASP 1.41 0.04 31 HIS 1.51 0.04 32 ARG 1.60 0.06 37 GLU 1.30 0.03 38 ARG 1.18 0.02 40 CYS 1.22 0.02 42 CYS 1.19 0.02 43 PRO 1.35 0.03 44 LYS 1.57 0.05 46 LYS 1.49 0.04 47 PRO 1.48 0.04 50 ASN 1.35 0.03 51 LEU 1.34 0.03 52 ASN 1.40 0.04 53 CYS 1.17 0.02 54 CYS 1.18 0.02 55 ARG 1.37 0.03 57 ASP 1.27 0.02 58 ARG 1.25 0.04 59 CYS 1.19 0.03 60 ASN 1.23 0.03 61 ASN 1.33 0.03 2 GLU 1.65 0.06 6 GLN 1.20 0.04 7 GLN 1.93 0.09 10 GLN 1.68 0.07 11 PRO 1.36 0.04 12 PRO 1.88 0.09 15 LYS 1.60 0.05 20 GLU 1.36 0.04 25 LYS 1.45 0.04 26 LYS 1.81 0.08 32 ARG 1.69 0.07 35 ILE 1.45 0.04 36 ILE 1.46 0.05 37 GLU 1.34 0.04 38 ARG 1.24 0.02 43 PRO 1.45 0.04 44 LYS 2.04 0.09 47 PRO 1.52 0.05 55 ARG 1.57 0.05 58 ARG 1.26 0.02 11 PRO 1.29 0.02 12 PRO 1.38 0.04 15 LYS 1.98 0.09 25 LYS 2.00 0.02 26 LYS 1.88 0.09 32 ARG 1.66 0.06 38 ARG 1.22 0.02 43 PRO 1.25 0.02 44 LYS 2.05 0.09 46 LYS 2.01 0.09 47 PRO 1.38 0.03 55 ARG 1.62 0.06 58 ARG 1.38 0.04 15 LYS 2.09 0.09 25 LYS 1.87 0.09 26 LYS 1.75 0.07 44 LYS 2.29 0.09 46 LYS 1.98 0.09 1 LEU 2.52 0.09 13 THR 2.53 0.09 14 THR 2.54 0.09 16 THR 2.52 0.09 21 THR 2.52 0.09 34 THR 2.55 0.09 35 ILE 2.51 0.09 35 ILE 2.07 0.06 36 ILE 2.54 0.09 36 ILE 2.22 0.08 45 VAL 2.59 0.09 45 VAL 2.60 0.09 49 VAL 2.56 0.09 49 VAL 2.52 0.09 51 LEU 2.41 0.09 56 THR 2.55 0.09 stop_ save_ save_Neurotoxin_II_3J15N-H-O-13C_for_hydrogen_bonds _Saveframe_category H_exchange_protection_factors _Details ; 3J15N-H~O=13C' for hydrogen bonds and H/D exchange rate for corresponding NH groups #3J15N-H***O=13C',Hz error hydrogen bond H/D exchange, hours -0.33 +0.10/-0.08 2GLU NH 57ASP- Od1Cg 2 -0.59 +0.05/-0.05 3CYSS NH 15LYS+ OC 45 overlapped 5ASN NH 13THR OC 45 -0.39 +0.09/-0.07 8SER NH 36ILE OC 0.5 -0.20 +0.15/-0.11 10GLN NH 7GLN OC 45 -0.65 +0.05/-0.05 15LYS+ NH 3CYSS OC 2 Kex 17CYSS NH 1LEU OC 45 -0.35 +0.09/-0.07 21THR NH 20GLU- Oe1Cd <0.5 -0.82 +0.05/-0.05 23CYSS NH 54CYSS OC 45 -0.59 +0.05/-0.05 24TYR NH 39GLY OC 45 -0.58 +0.05/-0.05 25LYS+ NH 52ASN OC 45 -0.74 +0.05/-0.05 26LYS+ NH 37GLU- OC 45 -0.40 +0.08/-0.07 27TRP NH 50ASN OC 45 -0.34 +0.09/-0.07 28TRP NH 35ILE OC 45 -0.41 +0.08/-0.06 30ASP NH 33GLY OC 45 -0.18 +0.15/-0.12 33GLY NH 30ASP- OC <0.5 -0.67 +0.05/-0.05 35ILE NH 28TRP OC 2 CB off resonance(CO) 36ILE NH 8SER OgCb 45 -0.83 +0.05/-0.05 37GLU NH 26LYS+ OC 45 -0.19 +0.15/-0.11 39GLY NH 24TYR OC 45 -0.48 +0.06/-0.06 41GLY NH 22ASN OC 45 -0.58 +0.05/-0.05 50ASN NH 27TRP OC 2 -0.63 +0.05/-0.05 52ASN NH 25LYS+ OC 45 -0.51 +0.06/-0.05 54CYSS NH 23CYSS OC 45 overlapped 58ARG+ NH 2GLU- OC 45 -0.21 +0.15/-0.11 59CYSS NH 56THR OC 45 ; loop_ _Software_label $CARA $Mathematica stop_ _Sample_label $sample_conditions_1 _Sample_conditions_label $sample_conditions_1 _Standard_values_source_citation_label . _Mol_system_component_name 'Neurotoxin II' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_protection_factor_value _H_exchange_protection_factor_value_error 2 GLU H . . 3 CYS H . . 5 ASN H . . 8 SER H . . 10 GLN H . . 15 LYS H . . 17 CYS H . . 21 THR H . . 23 CYS H . . 24 TYR H . . 25 LYS H . . 26 LYS H . . 27 TRP H . . 28 TRP H . . 30 ASP H . . 33 GLY H . . 35 ILE H . . 36 ILE H . . 37 GLU H . . 39 GLY H . . 41 GLY H . . 50 ASN H . . 52 ASN H . . 54 CYS H . . 58 ARG H . . 59 CYS H . . stop_ save_ save_Neurotoxin_II_CLEANEX _Saveframe_category H_exchange_protection_factors _Details ; #List of NH groups with hydrogen exchange residue group CLEANEX signal/noise 9 SER NH 172 18 SER NH 154 19 GLY NH 161 21 THR NH 22 31 HIS+ NH 209 32 ARG+ NH 28 32 ARG+ NeHe 125 32 ARG+ NhHh #overlapped 38 ARG+ NeHe 85 38 ARG+ NhHh #overlapped 48 GLY NH 31 53 CYSS NH 23 55 ARG+ NH 22 55 ARG+ NeHe 110 55 ARG+ NhHh #overlapped 58 ARG+ NeHe 80 58 ARG+ NhHh #overlapped ; loop_ _Software_label $CARA $Mathematica stop_ _Sample_label $sample_conditions_1 _Sample_conditions_label $sample_conditions_1 _Standard_values_source_citation_label . _Mol_system_component_name 'Neurotoxin II' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_protection_factor_value _H_exchange_protection_factor_value_error 9 SER H . . 18 SER H . . 19 GLY H . . 21 THR H . . 31 HIS H . . 32 ARG H . . 32 ARG HE . . 38 ARG HE . . 48 GLY H . . 53 CYS H . . 55 ARG H . . 55 ARG HE . . 58 ARG HE . . stop_ save_ save_Neurotoxin_II_pKa_values _Saveframe_category pKa_value_data_set _Details 'Were derived from the 15N/13C/1H chemical shift pH dependencies.' loop_ _Software_label $CARA $Mathematica stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Expt_observed_parameter 'chemical shift' _Text_data_format . _Text_data . save_