data_25302 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a novel cysteine framework containing Conus peptide Mo3964 ; _BMRB_accession_number 25302 _BMRB_flat_file_name bmr25302.str _Entry_type original _Submission_date 2014-10-29 _Accession_date 2014-10-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sarma Siddhartha P. . 2 Kancherla 'Aswani Kumar' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 200 "13C chemical shifts" 144 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-21 original BMRB . stop_ _Original_release_date 2015-09-21 save_ ############################# # Citation for this entry # ############################# save_citations_Mo3964 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Disulfide Stabilized beta-Sandwich Defines the Structure of a New Cysteine Framework M-Superfamily Conotoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25961405 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kancherla Aswani K. . 2 Meesala Srinu . . 3 Jorwal Pooja . . 4 Palanisamy Ramasamy . . 5 Sikdar Sujit K. . 6 Sarma Siddhartha P. . stop_ _Journal_abbreviation 'ACS Chem.Biol.' _Journal_volume 10 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1847 _Page_last 1860 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Monomer of Mo3964' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Monomer of Mo3964' $Mo3964 stop_ _System_molecular_weight 3964.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Mo3964 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mo3964 _Molecular_mass 3974.403 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Peptide component in the venom of vermivorus marine cone snail, Conus monile' 'Recombinantly expressed and purified peptide Mo3964 modulates voltage gated ion channels present on rat DRG neurons.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; DGECGDKDEPCCGRPDGAKV CNDPWVCILTSSRCENP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 GLY 3 3 GLU 4 4 CYS 5 5 GLY 6 6 ASP 7 7 LYS 8 8 ASP 9 9 GLU 10 10 PRO 11 11 CYS 12 12 CYS 13 13 GLY 14 14 ARG 15 15 PRO 16 16 ASP 17 17 GLY 18 18 ALA 19 19 LYS 20 20 VAL 21 21 CYS 22 22 ASN 23 23 ASP 24 24 PRO 25 25 TRP 26 26 VAL 27 27 CYS 28 28 ILE 29 29 LEU 30 30 THR 31 31 SER 32 32 SER 33 33 ARG 34 34 CYS 35 35 GLU 36 36 ASN 37 37 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MW7 "Solution Nmr Structure Of A Novel Cysteine Framework Containing Conus Peptide Mo3964" 100.00 37 100.00 100.00 1.35e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Mo3964 'cone snail' 351660 Eukaryota Metazoa Conus monile 'The sequence was discovered in the cDNA library of the mRNA isolated from the venom gland of the cone snail Conus monile' 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 $Mo3964 'recombinant technology' . Escherichia coli 'BL21 DE3' pET21a(+) 'A modified pET21a(+) vector that contains cytochrome b5 fusion protein host system was used for recombinant expression of Mo3964' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_Mo3964 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Mo3964 . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium azide' 0.02 % . . 'natural abundance' 'sodium acetate' 50 mM . . '[U-100% 2H]' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' stop_ save_ save_15N_Mo3964 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Mo3964 . mM 0.5 1.0 [U-15N] 'sodium azide' 0.02 % . . 'natural abundance' 'sodium acetate' 50 mM . . '[U-100% 2H]' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' stop_ save_ save_13C-15N_Mo3964_in_D2O _Saveframe_category sample _Sample_type solution _Details 'pH was 5.35 without the isotope correction' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Mo3964 . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium azide' 0.02 % . . 'natural abundance' 'sodium acetate' 50 mM . . '[U-100% 2H]' D2O 100 % . . '[U-100% 2H]' stop_ save_ save_15N_Mo3964_in_D2O _Saveframe_category sample _Sample_type solution _Details 'pH was 5.35 without the isotope correction' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Mo3964 . mM 0.5 1.0 [U-15N] 'sodium azide' 0.02 % . . 'natural abundance' 'sodium acetate' 50 mM . . '[U-100% 2H]' D2O 100 % . . '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'data acquisition' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization and analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle prediction' stop_ _Details . save_ save_UCSF_Chimera _Saveframe_category software _Name UCSF_Chimera _Version 1.9 loop_ _Vendor _Address _Electronic_address 'Eric F Pettersen' . https://www.cgl.ucsf.edu/chimera/ stop_ loop_ _Task 'structure visualization and analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C-15N_Mo3964 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_Mo3964 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_Mo3964 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N_Mo3964 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C-15N_Mo3964 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C-15N_Mo3964 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C-15N_Mo3964 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $13C-15N_Mo3964 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $13C-15N_Mo3964 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C-15N_Mo3964 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $13C-15N_Mo3964_in_D2O save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $13C-15N_Mo3964 save_ save_3D_HCACO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $13C-15N_Mo3964_in_D2O save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C-15N_Mo3964_in_D2O save_ save_2D_1H-13C_HSQC_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C-15N_Mo3964_in_D2O save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_Mo3964 save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_Mo3964_in_D2O save_ save_3D_HNHB_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $15N_Mo3964 save_ save_3D_HN(CO)HB_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)HB' _Sample_label $13C-15N_Mo3964 save_ save_3D_HNCO_LRA_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO_LRA' _Sample_label $13C-15N_Mo3964 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' 0.050 0.01 M pH 5.35 0.05 pH pressure 1 . atm temperature 298 . 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 cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D HCCH-COSY' '2D 1H-13C HSQC aromatic' '3D HCACO' stop_ loop_ _Sample_label $13C-15N_Mo3964 $13C-15N_Mo3964_in_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Monomer of Mo3964' _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 ASP HA H 4.207 0.012 1 2 1 1 ASP HB2 H 2.616 0.024 2 3 1 1 ASP HB3 H 2.687 0.03 2 4 1 1 ASP C C 173.081 0.05 1 5 1 1 ASP CA C 53.618 0.098 1 6 1 1 ASP CB C 39.653 0.133 1 7 2 2 GLY H H 8.599 0.015 1 8 2 2 GLY HA2 H 3.762 0.018 2 9 2 2 GLY HA3 H 3.927 0.023 2 10 2 2 GLY C C 173.848 0.031 1 11 2 2 GLY CA C 45.179 0.1 1 12 2 2 GLY N N 109.171 0.091 1 13 3 3 GLU H H 8.477 0.014 1 14 3 3 GLU HA H 4.115 0.011 1 15 3 3 GLU HB2 H 1.808 0.033 2 16 3 3 GLU HB3 H 1.848 0.028 2 17 3 3 GLU HG2 H 2.151 0.016 2 18 3 3 GLU HG3 H 2.227 0.023 2 19 3 3 GLU C C 175.221 0.05 1 20 3 3 GLU CA C 57.148 0.058 1 21 3 3 GLU CB C 29.301 0.061 1 22 3 3 GLU CG C 35.905 0.111 1 23 3 3 GLU N N 120.814 0.105 1 24 4 4 CYS H H 8.050 0.01 1 25 4 4 CYS HA H 4.906 0.015 1 26 4 4 CYS HB2 H 2.869 0.022 1 27 4 4 CYS HB3 H 2.944 0.024 1 28 4 4 CYS C C 174.789 0.038 1 29 4 4 CYS CA C 54.123 0.091 1 30 4 4 CYS CB C 46.590 0.11 1 31 4 4 CYS N N 115.823 0.095 1 32 5 5 GLY H H 8.272 0.02 1 33 5 5 GLY HA2 H 3.949 0.018 2 34 5 5 GLY HA3 H 4.295 0.015 2 35 5 5 GLY C C 173.331 0.027 1 36 5 5 GLY CA C 47.689 0.109 1 37 5 5 GLY N N 105.602 0.077 1 38 6 6 ASP H H 7.399 0.038 1 39 6 6 ASP HA H 5.176 0.013 1 40 6 6 ASP HB2 H 2.377 0.009 1 41 6 6 ASP HB3 H 2.055 0.006 1 42 6 6 ASP C C 174.303 0.003 1 43 6 6 ASP CA C 51.824 0.068 1 44 6 6 ASP CB C 41.453 0.078 1 45 6 6 ASP N N 119.525 0.122 1 46 7 7 LYS HA H 2.390 0.013 1 47 7 7 LYS HB2 H 0.732 0.015 2 48 7 7 LYS HB3 H -0.358 0.02 2 49 7 7 LYS HG2 H 0.810 0.009 2 50 7 7 LYS HG3 H 0.367 0.012 2 51 7 7 LYS HD2 H 1.236 0.012 2 52 7 7 LYS HD3 H 0.899 0.013 2 53 7 7 LYS HE2 H 2.860 0.002 2 54 7 7 LYS HE3 H 2.744 0.025 2 55 7 7 LYS C C 176.491 0.036 1 56 7 7 LYS CA C 57.908 0.087 1 57 7 7 LYS CB C 31.315 0.096 1 58 7 7 LYS CG C 24.588 0.066 1 59 7 7 LYS CD C 28.452 0.067 1 60 7 7 LYS CE C 42.096 0.207 1 61 8 8 ASP H H 8.763 0.013 1 62 8 8 ASP HA H 3.973 0.018 1 63 8 8 ASP HB2 H 2.739 0.02 2 64 8 8 ASP HB3 H 2.882 0.022 2 65 8 8 ASP C C 174.603 0.023 1 66 8 8 ASP CA C 56.600 0.101 1 67 8 8 ASP CB C 39.126 0.051 1 68 8 8 ASP N N 118.123 0.101 1 69 9 9 GLU H H 7.842 0.017 1 70 9 9 GLU HA H 4.467 0.015 1 71 9 9 GLU HB2 H 1.880 0.01 2 72 9 9 GLU HB3 H 2.001 0.006 2 73 9 9 GLU HG2 H 1.933 0.004 2 74 9 9 GLU HG3 H 2.121 0.003 2 75 9 9 GLU C C 172.723 0.023 1 76 9 9 GLU CA C 53.456 0.086 1 77 9 9 GLU CB C 27.509 0.077 1 78 9 9 GLU CG C 33.592 0.018 1 79 9 9 GLU N N 119.080 0.093 1 80 10 10 PRO HA H 4.888 0.016 1 81 10 10 PRO HB2 H 2.372 0.012 2 82 10 10 PRO HB3 H 1.623 0.011 2 83 10 10 PRO HG2 H 1.818 0.012 2 84 10 10 PRO HG3 H 2.010 0.009 2 85 10 10 PRO HD2 H 3.624 0.017 2 86 10 10 PRO HD3 H 3.649 0.02 2 87 10 10 PRO C C 175.963 0.079 1 88 10 10 PRO CA C 62.124 0.035 1 89 10 10 PRO CB C 32.371 0.032 1 90 10 10 PRO CG C 28.169 0.05 1 91 10 10 PRO CD C 50.469 0.033 1 92 11 11 CYS H H 7.440 0.014 1 93 11 11 CYS HA H 4.394 0.012 1 94 11 11 CYS HB2 H 2.884 0.016 2 95 11 11 CYS HB3 H 2.885 0.016 2 96 11 11 CYS C C 175.560 0.033 1 97 11 11 CYS CA C 55.442 0.06 1 98 11 11 CYS CB C 40.671 0.113 1 99 11 11 CYS N N 117.256 0.047 1 100 12 12 CYS H H 9.249 0.011 1 101 12 12 CYS HA H 4.628 0.013 1 102 12 12 CYS HB2 H 3.048 0.013 1 103 12 12 CYS HB3 H 2.551 0.012 1 104 12 12 CYS C C 174.330 0.067 1 105 12 12 CYS CA C 53.235 0.058 1 106 12 12 CYS CB C 40.251 0.045 1 107 12 12 CYS N N 122.475 0.085 1 108 13 13 GLY H H 8.676 0.008 1 109 13 13 GLY HA2 H 3.585 0.01 2 110 13 13 GLY HA3 H 4.545 0.014 2 111 13 13 GLY C C 173.730 0.05 1 112 13 13 GLY CA C 44.775 0.108 1 113 13 13 GLY N N 110.237 0.13 1 114 14 14 ARG H H 8.255 0.014 1 115 14 14 ARG HA H 4.669 0.009 1 116 14 14 ARG HB2 H 1.733 0.018 2 117 14 14 ARG HB3 H 1.835 0.019 2 118 14 14 ARG HG2 H 1.569 0.023 2 119 14 14 ARG HG3 H 1.473 0.027 2 120 14 14 ARG HD2 H 3.072 0.009 1 121 14 14 ARG HD3 H 3.072 0.009 1 122 14 14 ARG HH11 H 7.361 0.004 1 123 14 14 ARG HH12 H 7.505 0.002 1 124 14 14 ARG HH21 H 6.751 0.016 1 125 14 14 ARG HH22 H 6.602 0.017 1 126 14 14 ARG C C 176.773 0.003 1 127 14 14 ARG CA C 53.641 0.026 1 128 14 14 ARG CB C 31.731 0.023 1 129 14 14 ARG CG C 26.855 0.072 1 130 14 14 ARG CD C 43.164 0.047 1 131 14 14 ARG N N 123.065 0.069 1 132 14 14 ARG NH1 N 84.127 0.02 1 133 14 14 ARG NH2 N 71.603 0.053 1 134 15 15 PRO HA H 4.223 0.009 1 135 15 15 PRO HB2 H 2.272 0.009 2 136 15 15 PRO HB3 H 1.816 0.01 2 137 15 15 PRO HG2 H 1.860 0.01 2 138 15 15 PRO HG3 H 1.968 0.022 2 139 15 15 PRO HD2 H 3.591 0.013 2 140 15 15 PRO HD3 H 3.740 0.011 2 141 15 15 PRO C C 176.628 0.047 1 142 15 15 PRO CA C 65.242 0.02 1 143 15 15 PRO CB C 31.726 0.033 1 144 15 15 PRO CG C 27.504 0.034 1 145 15 15 PRO CD C 50.882 0.036 1 146 16 16 ASP H H 7.732 0.014 1 147 16 16 ASP HA H 4.374 0.008 1 148 16 16 ASP HB2 H 2.493 0.012 1 149 16 16 ASP HB3 H 2.848 0.008 1 150 16 16 ASP C C 176.667 0.037 1 151 16 16 ASP CA C 53.356 0.047 1 152 16 16 ASP CB C 39.558 0.041 1 153 16 16 ASP N N 113.958 0.066 1 154 17 17 GLY H H 8.123 0.013 1 155 17 17 GLY HA2 H 3.599 0.017 2 156 17 17 GLY HA3 H 4.158 0.017 2 157 17 17 GLY C C 174.120 0.061 1 158 17 17 GLY CA C 44.601 0.087 1 159 17 17 GLY N N 108.298 0.085 1 160 18 18 ALA H H 7.572 0.014 1 161 18 18 ALA HA H 4.150 0.01 1 162 18 18 ALA HB H 1.219 0.012 1 163 18 18 ALA C C 176.098 0.03 1 164 18 18 ALA CA C 52.340 0.068 1 165 18 18 ALA CB C 19.226 0.055 1 166 18 18 ALA N N 123.792 0.083 1 167 19 19 LYS H H 7.970 0.008 1 168 19 19 LYS HA H 5.051 0.016 1 169 19 19 LYS HB2 H 1.623 0.027 1 170 19 19 LYS HB3 H 1.547 0.015 1 171 19 19 LYS HG2 H 1.190 0.01 2 172 19 19 LYS HG3 H 1.359 0.014 2 173 19 19 LYS HD2 H 1.379 0.022 2 174 19 19 LYS HD3 H 1.465 0.023 2 175 19 19 LYS HE3 H 2.809 0.007 1 176 19 19 LYS C C 176.655 0.055 1 177 19 19 LYS CA C 54.505 0.068 1 178 19 19 LYS CB C 35.815 0.065 1 179 19 19 LYS CG C 24.951 0.023 1 180 19 19 LYS CD C 29.239 0.089 1 181 19 19 LYS CE C 42.136 0.115 1 182 19 19 LYS N N 119.628 0.038 1 183 20 20 VAL H H 8.757 0.011 1 184 20 20 VAL HA H 4.617 0.01 1 185 20 20 VAL HB H 1.983 0.014 1 186 20 20 VAL HG1 H 0.679 0.013 2 187 20 20 VAL HG2 H 0.609 0.01 2 188 20 20 VAL C C 174.216 0.046 1 189 20 20 VAL CA C 60.059 0.06 1 190 20 20 VAL CB C 36.562 0.057 1 191 20 20 VAL CG1 C 21.188 0.032 2 192 20 20 VAL CG2 C 19.055 0.031 2 193 20 20 VAL N N 116.531 0.078 1 194 21 21 CYS H H 8.386 0.007 1 195 21 21 CYS HA H 4.852 0.013 1 196 21 21 CYS HB2 H 2.513 0.022 1 197 21 21 CYS HB3 H 3.190 0.025 1 198 21 21 CYS C C 172.912 0.028 1 199 21 21 CYS CA C 55.011 0.056 1 200 21 21 CYS CB C 46.324 0.071 1 201 21 21 CYS N N 119.357 0.045 1 202 22 22 ASN H H 9.693 0.018 1 203 22 22 ASN HA H 4.513 0.009 1 204 22 22 ASN HB2 H 2.781 0.011 2 205 22 22 ASN HB3 H 2.775 0.011 2 206 22 22 ASN HD21 H 6.977 0.009 1 207 22 22 ASN HD22 H 7.764 0.015 1 208 22 22 ASN C C 174.084 0.054 1 209 22 22 ASN CA C 52.542 0.06 1 210 22 22 ASN CB C 37.943 0.092 1 211 22 22 ASN N N 121.561 0.056 1 212 22 22 ASN ND2 N 114.485 0.092 1 213 23 23 ASP H H 8.321 0.009 1 214 23 23 ASP HA H 4.309 0.009 1 215 23 23 ASP HB2 H 2.321 0.011 1 216 23 23 ASP HB3 H 2.321 0.011 1 217 23 23 ASP C C 174.448 0.02 1 218 23 23 ASP CA C 53.330 0.035 1 219 23 23 ASP CB C 40.200 0.064 1 220 23 23 ASP N N 121.712 0.095 1 221 24 24 PRO HA H 4.365 0.009 1 222 24 24 PRO HB2 H 1.475 0.01 2 223 24 24 PRO HB3 H 1.921 0.01 2 224 24 24 PRO HG2 H -0.122 0.016 2 225 24 24 PRO HG3 H 1.146 0.009 2 226 24 24 PRO HD2 H 1.338 0.014 2 227 24 24 PRO HD3 H 2.658 0.01 2 228 24 24 PRO C C 174.513 0.022 1 229 24 24 PRO CA C 63.625 0.016 1 230 24 24 PRO CB C 32.867 0.033 1 231 24 24 PRO CG C 22.865 0.054 1 232 24 24 PRO CD C 48.170 0.021 1 233 25 25 TRP H H 8.334 0.014 1 234 25 25 TRP HA H 4.710 0.031 1 235 25 25 TRP HB2 H 3.043 0.014 2 236 25 25 TRP HB3 H 3.098 0.033 2 237 25 25 TRP HD1 H 7.112 0.004 1 238 25 25 TRP HE1 H 9.996 0.007 1 239 25 25 TRP HE3 H 7.403 0.000 1 240 25 25 TRP HZ2 H 7.420 0.023 1 241 25 25 TRP HZ3 H 7.096 0.000 1 242 25 25 TRP HH2 H 7.107 0.000 1 243 25 25 TRP C C 174.307 0.027 1 244 25 25 TRP CA C 56.733 0.059 1 245 25 25 TRP CB C 30.051 0.158 1 246 25 25 TRP CD1 C 124.591 0.000 1 247 25 25 TRP CE3 C 114.875 0.000 1 248 25 25 TRP CZ2 C 114.959 0.000 1 249 25 25 TRP CZ3 C 121.817 0.000 1 250 25 25 TRP CH2 C 124.591 0.000 1 251 25 25 TRP N N 125.765 0.051 1 252 25 25 TRP NE1 N 128.633 0.049 1 253 26 26 VAL H H 8.952 0.014 1 254 26 26 VAL HA H 4.371 0.01 1 255 26 26 VAL HB H 1.871 0.009 1 256 26 26 VAL HG1 H 0.800 0.012 2 257 26 26 VAL HG2 H 0.737 0.015 2 258 26 26 VAL C C 174.295 0.074 1 259 26 26 VAL CA C 59.163 0.062 1 260 26 26 VAL CB C 35.278 0.034 1 261 26 26 VAL CG1 C 21.333 0.018 2 262 26 26 VAL CG2 C 19.531 0.062 2 263 26 26 VAL N N 114.147 0.108 1 264 27 27 CYS H H 8.747 0.006 1 265 27 27 CYS HA H 4.365 0.015 1 266 27 27 CYS HB2 H 2.609 0.015 1 267 27 27 CYS HB3 H 2.779 0.014 1 268 27 27 CYS C C 174.268 0.099 1 269 27 27 CYS CA C 56.656 0.052 1 270 27 27 CYS CB C 39.867 0.043 1 271 27 27 CYS N N 122.366 0.187 1 272 28 28 ILE H H 8.763 0.017 1 273 28 28 ILE HA H 4.132 0.014 1 274 28 28 ILE HB H 2.284 0.018 1 275 28 28 ILE HG12 H 1.217 0.021 2 276 28 28 ILE HG13 H 1.581 0.011 2 277 28 28 ILE HG2 H 0.886 0.013 1 278 28 28 ILE HD1 H 0.596 0.011 1 279 28 28 ILE C C 177.492 0.031 1 280 28 28 ILE CA C 58.495 0.086 1 281 28 28 ILE CB C 34.518 0.104 1 282 28 28 ILE CG1 C 26.518 0.112 1 283 28 28 ILE CG2 C 17.604 0.045 1 284 28 28 ILE CD1 C 9.243 0.069 1 285 28 28 ILE N N 133.803 0.079 1 286 29 29 LEU H H 8.452 0.009 1 287 29 29 LEU HA H 3.867 0.011 1 288 29 29 LEU HB2 H 1.689 0.014 1 289 29 29 LEU HB3 H 1.442 0.01 1 290 29 29 LEU HG H 1.634 0.016 1 291 29 29 LEU HD1 H 0.853 0.011 2 292 29 29 LEU HD2 H 0.742 0.012 2 293 29 29 LEU C C 179.282 0.076 1 294 29 29 LEU CA C 58.044 0.055 1 295 29 29 LEU CB C 41.222 0.046 1 296 29 29 LEU CG C 26.975 0.036 1 297 29 29 LEU CD1 C 24.797 0.041 2 298 29 29 LEU CD2 C 22.856 0.017 2 299 29 29 LEU N N 128.360 0.05 1 300 30 30 THR H H 7.589 0.012 1 301 30 30 THR HA H 3.929 0.01 1 302 30 30 THR HB H 4.081 0.01 1 303 30 30 THR HG2 H 1.155 0.011 1 304 30 30 THR C C 175.393 0.036 1 305 30 30 THR CA C 64.119 0.06 1 306 30 30 THR CB C 67.994 0.064 1 307 30 30 THR CG2 C 22.238 0.078 1 308 30 30 THR N N 108.140 0.059 1 309 31 31 SER H H 7.002 0.02 1 310 31 31 SER HA H 4.446 0.01 1 311 31 31 SER HB2 H 3.590 0.009 1 312 31 31 SER HB3 H 3.692 0.009 1 313 31 31 SER C C 174.912 0.085 1 314 31 31 SER CA C 56.859 0.075 1 315 31 31 SER CB C 64.760 0.102 1 316 31 31 SER N N 112.240 0.096 1 317 32 32 SER H H 8.558 0.013 1 318 32 32 SER HA H 3.604 0.01 1 319 32 32 SER HB2 H 3.696 0.014 1 320 32 32 SER HB3 H 4.153 0.007 1 321 32 32 SER C C 174.998 0.031 1 322 32 32 SER CA C 59.523 0.069 1 323 32 32 SER CB C 62.111 0.083 1 324 32 32 SER N N 118.529 0.051 1 325 33 33 ARG H H 7.215 0.023 1 326 33 33 ARG HA H 4.824 0.016 1 327 33 33 ARG HB2 H 1.420 0.03 1 328 33 33 ARG HB3 H 1.334 0.023 1 329 33 33 ARG HG2 H 1.234 0.009 2 330 33 33 ARG HG3 H 1.395 0.015 2 331 33 33 ARG HD3 H 2.812 0.017 1 332 33 33 ARG HE H 7.014 0.019 1 333 33 33 ARG HH11 H 7.029 0.022 1 334 33 33 ARG HH12 H 6.884 0.023 1 335 33 33 ARG C C 175.115 0.107 1 336 33 33 ARG CA C 53.420 0.065 1 337 33 33 ARG CB C 34.536 0.055 1 338 33 33 ARG CG C 26.820 0.05 1 339 33 33 ARG CD C 43.267 0.069 1 340 33 33 ARG N N 117.830 0.655 1 341 33 33 ARG NH1 N 84.509 0.026 1 342 34 34 CYS H H 8.284 0.019 1 343 34 34 CYS HA H 5.060 0.013 1 344 34 34 CYS HB2 H 3.019 0.029 1 345 34 34 CYS HB3 H 2.239 0.016 1 346 34 34 CYS C C 175.041 0.047 1 347 34 34 CYS CA C 53.695 0.053 1 348 34 34 CYS CB C 41.109 0.101 1 349 34 34 CYS N N 120.813 0.093 1 350 35 35 GLU H H 9.226 0.016 1 351 35 35 GLU HA H 4.755 0.015 1 352 35 35 GLU HB2 H 2.041 0.002 2 353 35 35 GLU HB3 H 2.341 0.006 2 354 35 35 GLU C C 175.069 0.084 1 355 35 35 GLU CA C 54.341 0.000 1 356 35 35 GLU CB C 33.163 0.078 1 357 35 35 GLU CG C 37.845 0.000 1 358 35 35 GLU N N 123.396 0.187 1 359 36 36 ASN H H 8.540 0.011 1 360 36 36 ASN HA H 5.089 0.011 1 361 36 36 ASN HB2 H 2.679 0.011 2 362 36 36 ASN HB3 H 2.864 0.008 2 363 36 36 ASN HD21 H 6.922 0.011 1 364 36 36 ASN HD22 H 7.708 0.013 1 365 36 36 ASN C C 172.567 0.024 1 366 36 36 ASN CA C 52.454 0.061 1 367 36 36 ASN CB C 38.398 0.182 1 368 36 36 ASN N N 118.081 0.089 1 369 36 36 ASN ND2 N 113.033 0.029 1 370 37 37 PRO HA H 4.174 0.009 1 371 37 37 PRO HB2 H 2.088 0.011 2 372 37 37 PRO HB3 H 1.853 0.006 2 373 37 37 PRO HG2 H 1.913 0.01 2 374 37 37 PRO HG3 H 1.914 0.011 2 375 37 37 PRO HD2 H 3.783 0.013 1 376 37 37 PRO HD3 H 3.783 0.013 1 377 37 37 PRO C C 180.257 0.015 1 378 37 37 PRO CA C 64.432 0.023 1 379 37 37 PRO CB C 31.865 0.068 1 380 37 37 PRO CG C 27.124 0.026 1 381 37 37 PRO CD C 50.290 0.037 1 stop_ save_