data_30176 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Solution Structure of the Magnesium-bound Conantokin-R1B Mutant ; _BMRB_accession_number 30176 _BMRB_flat_file_name bmr30176.str _Entry_type original _Submission_date 2016-09-12 _Accession_date 2016-09-12 _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 Castellino F. J. . 2 Yuan Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 60 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-12 update BMRB 'update entry citation' 2017-06-23 original author 'original release' stop_ _Original_release_date 2017-05-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Discerning the Role of the Hydroxyproline Residue in the Structure of Conantokin Rl-B and Its Role in GluN2B Subunit-Selective Antagonistic Activity toward N-Methyl-d-Aspartate Receptors. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27981829 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yuan Yue . . 2 Balsara Rashna D. . 3 Zajicek Jaroslav . . 4 Kunda Shailaja . . 5 Castellino Francis J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 55 _Journal_issue 51 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7112 _Page_last 7122 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Conantokin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2386.373 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; GEXXLAXKAPXFARXLANYX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 CGU 4 CGU 5 LEU 6 ALA 7 CGU 8 LYS 9 ALA 10 PRO 11 CGU 12 PHE 13 ALA 14 ARG 15 CGU 16 LEU 17 ALA 18 ASN 19 TYR 20 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_CGU _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'GAMMA-CARBOXY-GLUTAMIC ACID' _BMRB_code CGU _PDB_code CGU _Standard_residue_derivative . _Molecular_mass 191.139 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? OE11 OE11 O . 0 . ? OE12 OE12 O . 0 . ? OE21 OE21 O . 0 . ? OE22 OE22 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HE12 HE12 H . 0 . ? HE22 HE22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? DOUB CD1 OE11 ? ? SING CD1 OE12 ? ? DOUB CD2 OE21 ? ? SING CD2 OE22 ? ? SING OE12 HE12 ? ? SING OE22 HE22 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Conus 6490 Eukaryota Metazoa Conus . 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-2H] HEPES, 20 mM Mg2+, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . HEPES 20 mM [U-2H] Mg2+ 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 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' 20 . mM pH 7.0 . pH pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0 internal direct . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLY HA2 H 3.9420 0.0500 2 2 1 1 GLY HA3 H 4.0190 0.0500 2 3 1 1 GLY CA C 43.406 0.200 1 4 2 2 GLU H H 8.9450 0.0500 1 5 2 2 GLU HA H 4.0280 0.0500 1 6 2 2 GLU HB2 H 2.0980 0.0500 2 7 2 2 GLU HG2 H 2.3810 0.0500 2 8 2 2 GLU HG3 H 2.3590 0.0500 2 9 2 2 GLU CA C 57.923 0.200 1 10 2 2 GLU CB C 33.017 0.200 1 11 2 2 GLU CG C 59.853 0.200 1 12 3 3 CGU H H 9.1280 0.0500 1 13 3 3 CGU N N 121.13 0.300 1 14 3 3 CGU CA C 57.923 0.200 1 15 3 3 CGU CB C 30.300 0.200 1 16 3 3 CGU CG C 54.290 0.200 1 17 3 3 CGU HA H 4.4210 0.0500 1 18 3 3 CGU HB2 H 2.1730 0.0500 2 19 3 3 CGU HB3 H 1.8950 0.0500 2 20 3 3 CGU HG H 3.5160 0.0500 2 21 4 4 CGU H H 7.8770 0.0500 1 22 4 4 CGU N N 119.61 0.300 1 23 4 4 CGU CA C 59.512 0.200 1 24 4 4 CGU CB C 33.017 0.200 1 25 4 4 CGU CG C 59.853 0.200 1 26 4 4 CGU HA H 3.9640 0.0500 1 27 4 4 CGU HB2 H 2.4370 0.0500 2 28 4 4 CGU HB3 H 2.0520 0.0500 2 29 4 4 CGU HG H 3.2410 0.0500 2 30 5 5 LEU H H 7.5000 0.0500 1 31 5 5 LEU HA H 4.1090 0.0500 1 32 5 5 LEU HB2 H 1.8230 0.0500 2 33 5 5 LEU HB3 H 1.5710 0.0500 2 34 5 5 LEU HG H 1.7650 0.0500 1 35 5 5 LEU HD1 H 0.90000 0.0500 2 36 5 5 LEU HD2 H 0.87200 0.0500 2 37 5 5 LEU CA C 57.468 0.200 1 38 5 5 LEU CB C 41.550 0.200 1 39 5 5 LEU CG C 26.819 0.200 1 40 5 5 LEU CD1 C 25.140 0.200 2 41 5 5 LEU CD2 C 23.270 0.200 2 42 5 5 LEU N N 118.55 0.300 1 43 6 6 ALA H H 7.9300 0.0500 1 44 6 6 ALA HA H 4.1000 0.0500 1 45 6 6 ALA HB H 1.4860 0.0500 1 46 6 6 ALA CA C 55.110 0.200 1 47 6 6 ALA CB C 18.090 0.200 1 48 6 6 ALA N N 123.76 0.300 1 49 7 7 CGU H H 8.1030 0.0500 1 50 7 7 CGU N N 117.16 0.300 1 51 7 7 CGU CA C 57.352 0.200 1 52 7 7 CGU CB C 32.725 0.200 1 53 7 7 CGU CG C 54.151 0.200 1 54 7 7 CGU HA H 4.1410 0.0500 1 55 7 7 CGU HB3 H 2.2980 0.0500 2 56 7 7 CGU HG H 3.7480 0.0500 2 57 8 8 LYS H H 7.3970 0.0500 1 58 8 8 LYS HA H 4.3450 0.0500 1 59 8 8 LYS HB2 H 1.6490 0.0500 2 60 8 8 LYS HB3 H 1.5990 0.0500 2 61 8 8 LYS HG2 H 1.5520 0.0500 2 62 8 8 LYS HG3 H 1.4570 0.0500 2 63 8 8 LYS HD2 H 1.7260 0.0500 2 64 8 8 LYS HD3 H 1.6570 0.0500 2 65 8 8 LYS HE2 H 2.9090 0.0500 2 66 8 8 LYS CA C 56.220 0.200 1 67 8 8 LYS CB C 28.970 0.200 1 68 8 8 LYS CG C 25.177 0.200 1 69 8 8 LYS CD C 33.301 0.200 1 70 8 8 LYS CE C 42.194 0.200 1 71 8 8 LYS N N 116.95 0.300 1 72 9 9 ALA H H 7.6650 0.0500 1 73 9 9 ALA HA H 4.1720 0.0500 1 74 9 9 ALA HB H 1.4220 0.0500 1 75 9 9 ALA CA C 53.420 0.200 1 76 9 9 ALA CB C 18.120 0.200 1 77 9 9 ALA N N 120.90 0.300 1 78 10 10 PRO HA H 4.4240 0.0500 1 79 10 10 PRO HB2 H 2.3980 0.0500 2 80 10 10 PRO HB3 H 1.9170 0.0500 2 81 10 10 PRO HG2 H 2.1450 0.0500 2 82 10 10 PRO HG3 H 2.0190 0.0500 2 83 10 10 PRO HD2 H 3.7810 0.0500 2 84 10 10 PRO HD3 H 3.6670 0.0500 2 85 10 10 PRO CB C 31.417 0.200 1 86 10 10 PRO CG C 28.079 0.200 1 87 10 10 PRO CD C 50.506 0.200 1 88 11 11 CGU H H 7.9860 0.0500 1 89 11 11 CGU N N 120.25 0.300 1 90 11 11 CGU CA C 57.450 0.200 1 91 11 11 CGU CB C 30.320 0.200 1 92 11 11 CGU CG C 53.950 0.200 1 93 11 11 CGU HA H 4.5760 0.0500 1 94 11 11 CGU HB2 H 2.1840 0.0500 2 95 11 11 CGU HB3 H 2.0220 0.0500 2 96 11 11 CGU HG H 3.6400 0.0500 2 97 12 12 PHE H H 8.2500 0.0500 1 98 12 12 PHE HA H 4.4820 0.0500 1 99 12 12 PHE HB2 H 3.1980 0.0500 2 100 12 12 PHE HD1 H 7.3040 0.0500 3 101 12 12 PHE HE1 H 7.3710 0.0500 3 102 12 12 PHE HZ H 7.2970 0.0500 1 103 12 12 PHE CA C 59.500 0.200 1 104 12 12 PHE CB C 38.201 0.200 1 105 12 12 PHE CD1 C 131.36 0.200 3 106 12 12 PHE CE1 C 131.36 0.200 3 107 12 12 PHE CZ C 129.69 0.200 1 108 12 12 PHE N N 121.38 0.300 1 109 13 13 ALA H H 7.7890 0.0500 1 110 13 13 ALA HA H 4.0490 0.0500 1 111 13 13 ALA HB H 1.4710 0.0500 1 112 13 13 ALA CA C 54.910 0.200 1 113 13 13 ALA CB C 17.870 0.200 1 114 13 13 ALA N N 119.86 0.300 1 115 14 14 ARG H H 7.8450 0.0500 1 116 14 14 ARG HA H 3.9230 0.0500 1 117 14 14 ARG HB2 H 1.9430 0.0500 2 118 14 14 ARG HB3 H 1.9280 0.0500 2 119 14 14 ARG HG2 H 1.6830 0.0500 2 120 14 14 ARG HG3 H 1.4560 0.0500 2 121 14 14 ARG HD2 H 3.0110 0.0500 2 122 14 14 ARG CA C 59.440 0.200 1 123 14 14 ARG CB C 30.398 0.200 1 124 14 14 ARG CG C 27.284 0.200 1 125 14 14 ARG CD C 42.478 0.200 1 126 14 14 ARG N N 121.76 0.300 1 127 15 15 CGU H H 8.3650 0.0500 1 128 15 15 CGU N N 118.75 0.300 1 129 15 15 CGU CA C 58.228 0.200 1 130 15 15 CGU CB C 32.175 0.200 1 131 15 15 CGU CG C 53.785 0.200 1 132 15 15 CGU HA H 4.0350 0.0500 1 133 15 15 CGU HB2 H 2.4860 0.0500 2 134 15 15 CGU HB3 H 2.2370 0.0500 2 135 15 15 CGU HG H 3.7220 0.0500 2 136 16 16 LEU H H 7.8140 0.0500 1 137 16 16 LEU HA H 4.0640 0.0500 1 138 16 16 LEU HB2 H 1.6660 0.0500 2 139 16 16 LEU HB3 H 1.5570 0.0500 2 140 16 16 LEU HG H 1.6280 0.0500 1 141 16 16 LEU HD1 H 0.81700 0.0500 2 142 16 16 LEU HD2 H 0.77300 0.200 2 143 16 16 LEU CA C 57.085 0.200 1 144 16 16 LEU CB C 42.100 0.200 1 145 16 16 LEU CG C 26.745 0.200 1 146 16 16 LEU CD1 C 23.650 0.200 2 147 16 16 LEU CD2 C 24.810 0.200 2 148 16 16 LEU N N 119.10 0.300 1 149 17 17 ALA H H 7.6910 0.0500 1 150 17 17 ALA HA H 4.1770 0.0500 1 151 17 17 ALA HB H 1.4330 0.0500 1 152 17 17 ALA CA C 53.630 0.200 1 153 17 17 ALA CB C 18.410 0.200 1 154 17 17 ALA N N 120.90 0.300 1 155 18 18 ASN H H 7.7480 0.0500 1 156 18 18 ASN HA H 4.6330 0.0500 1 157 18 18 ASN HB2 H 2.7670 0.0500 2 158 18 18 ASN HB3 H 2.6650 0.0500 2 159 18 18 ASN HD21 H 7.5950 0.0500 2 160 18 18 ASN HD22 H 6.8330 0.0500 2 161 18 18 ASN CA C 53.791 0.200 1 162 18 18 ASN CB C 39.144 0.200 1 163 18 18 ASN N N 116.04 0.300 1 164 18 18 ASN ND2 N 113.25 0.300 1 165 19 19 TYR H H 7.7830 0.0500 1 166 19 19 TYR HA H 4.4580 0.0500 1 167 19 19 TYR HB2 H 3.1260 0.0500 2 168 19 19 TYR HB3 H 3.0620 0.0500 2 169 19 19 TYR HD1 H 7.2900 0.0500 3 170 19 19 TYR HE1 H 6.8580 0.0500 3 171 19 19 TYR CA C 58.295 0.200 1 172 19 19 TYR CB C 38.720 0.200 1 173 19 19 TYR CD1 C 133.07 0.200 3 174 19 19 TYR CE1 C 118.20 0.200 3 175 19 19 TYR N N 121.71 0.300 1 176 20 20 NH2 N N 108.08 0.300 1 177 20 20 NH2 HN1 H 7.4010 0.0500 2 178 20 20 NH2 HN2 H 7.0600 0.0500 2 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30176 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 1 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Data Height >> >> ?-? 4.763 7.776 447154 >> ?-? 4.129 8.309 835295 >> ?-? 7.787 8.780 1944191 >> ?-? 1.558 6.848 1359380 >> ?-? 0.798 1.551 1955153 >> ?-? 0.776 1.603 1583168 >> ?-? 1.624 2.894 1676340 >> ?-? 7.685 1.460 1345309 >> ?-? 2.472 4.012 1115885 >> ?-? 4.131 3.734 2294993 >> ?-? 0.886 4.015 917922 >> ?-? 1.919 3.774 1161389 >> ?-? 0.875 1.556 1493697 >> ?-? 4.794 8.431 590996 >> ?-? 8.775 7.290 245294 >> ?-? 8.596 7.656 896628 >> ?-? 6.847 6.360 778956 >> ?-? 0.875 1.742 1410754 >> ?-? 4.128 3.838 1747938 >> ?-? 4.038 3.747 6802704 >> ?-? 1.906 4.416 1778803 >> ?-? 2.290 3.945 1264585 >> ?-? 7.296 6.848 1141779 >> ?-? 4.223 7.366 519764 >> ?-? 4.015 7.594 345218 >> ?-? 1.507 4.068 1500208 >> ?-? 2.438 7.747 361726 >> ?-? 3.184 8.064 640255 >> ?-? 4.022 8.162 295254 >> ?-? 7.370 6.852 1119785 >> ?-? 1.557 4.220 1170448 >> ?-? 3.005 3.366 8025899 >> ?-? 3.733 8.310 835570 >> ?-? 3.715 8.161 561461 >> ?-? 4.073 6.848 581734 >> ?-? 2.894 1.624 1325386 >> ?-? 3.363 3.008 8346067 >> ?-? 1.447 3.356 1461837 >> ?-? 7.388 8.311 303720 >> ?-? 1.548 0.769 2759652 >> ?-? 3.948 3.223 4834947 >> ?-? 2.162 3.570 1106325 >> ?-? 2.168 3.507 1286535 >> ?-? 1.685 3.356 1605843 >> ?-? 1.886 3.519 1799582 >> ?-? 2.369 4.014 1120794 >> ?-? 2.038 2.891 715944 >> ?-? 2.139 3.682 1689700 >> ?-? 2.014 4.334 606300 >> ?-? 2.288 8.309 1180754 >> ?-? 2.475 4.471 672138 >> ?-? 2.015 3.642 3134244 >> ?-? 7.923 8.310 436785 >> ?-? 8.243 8.783 246836 >> ?-? 4.222 4.442 4970146 >> ?-? 3.683 7.654 374492 >> ?-? 2.472 3.722 1789585 >> ?-? 2.290 3.945 1264585 >> ?-? 2.226 4.030 1879278 >> ?-? 1.875 8.967 221721 >> ?-? 4.224 7.295 522330 >> ?-? 3.054 6.844 353869 >> ?-? 2.166 8.958 236014 >> ?-? 1.472 6.846 541237 >> ?-? 4.758 9.125 299708 >> Gla7HN-? 8.099 8.309 4674374 >> Ala13HB#-? 1.472 6.845 548926 >> Glu2HB#-HA 2.089 4.015 4303953 >> Gly1HA1-Glu2HN 4.016 8.943 245955 >> Gly1HA2-Glu2HN 3.948 8.942 167263 >> Glu2HB#-HN 2.092 8.945 299617 >> Gly1HA1-Gla3HA 4.018 4.449 3585803 >> Glu2HG1-Gla3HA 2.389 4.413 3472070 >> Gla3HB1-HA 2.171 4.413 2482768 >> Gla3HB1-HB2 2.171 1.892 8150262 >> Gly1HA-Gla3HN 4.019 9.125 220649 >> Glu2HB#-Gla3HN 2.089 9.126 464963 >> Gla3HN-Glu2HN 9.125 8.968 333411 >> Glu2HN-Gla3HN 8.964 9.125 689522 >> Gla3HA-HN 4.419 9.120 286338 >> Gla3HB1-HN 2.172 9.126 829170 >> Gla3HB2-HN 1.885 9.126 768754 >> Gla3HN-Gla4HN 9.124 7.864 500011 >> Gla4HN-Gla3HN 7.864 9.125 466625 >> Gla4HB1-HA 2.431 3.958 1132359 >> Gla4HB2-HA 2.039 3.957 2112421 >> Gla4HG-HA 3.227 3.950 2872025 >> Gla4HG-HB1 3.225 2.422 1078409 >> Gla4HB1-HG 2.427 3.222 2366154 >> Gla4HG-HB2 3.227 2.049 3316825 >> Gla4HB2-HG 2.038 3.223 5095810 >> Glu2HN-Gla4HN 8.972 7.861 313516 >> Gla3HA-Gla4HN 4.426 7.863 431093 >> Gla3HB1-Gla4HN 2.172 7.862 620774 >> Gla3HG-Gla4HN 3.508 7.864 273733 >> Gla4HA-HN 3.949 7.863 1562345 >> Gla4HB1-HN 2.428 7.864 2174390 >> Gla4HB2-HN 2.038 7.863 1539210 >> Gla4HG-HN 3.228 7.864 867145 >> Gla4HN-Leu5HN 7.861 7.493 1742325 >> Leu5HN-Gla4HN 7.491 7.863 2405489 >> Leu5HB1-HA 1.824 4.014 1095146 >> Leu5HB1-HA 1.821 4.095 1103258 >> Leu5HB2-HA 1.552 4.093 3605274 >> Leu5HD2#-HA 0.868 4.097 1369344 >> Leu5HB2-HB1 1.559 1.821 5774578 >> Leu5HD2#-HG 0.877 1.744 1457387 >> Gly1HA1-Leu5HN 4.013 7.493 628918 >> Gly1HA2-Leu5HN 3.951 7.492 615787 >> Gla4HB1-Leu5HN 2.429 7.492 907700 >> Gla4HB2-Leu5HN 2.038 7.493 759944 >> Leu5HA-HN 4.100 7.494 1092513 >> Leu5HB1-HN 1.823 7.493 1463451 >> Leu5HB2-HN 1.557 7.492 1236872 >> Leu5HG-HN 1.758 7.493 1001006 >> Ala6HB#-HA 1.475 4.087 3476551 >> Gla3HA-Ala6HN 4.419 7.922 1133881 >> Gla4HA-Ala6HN 3.947 7.921 370390 >> Leu5HB1-Ala6HN 1.823 7.922 978097 >> Leu5HB2-Ala6HN 1.548 7.922 2463508 >> Leu5HN-Ala6HN 7.493 7.922 1699111 >> Ala6HA-HN 4.096 7.922 2325155 >> Ala6HB#-HN 1.476 7.922 3900758 >> Gla7HB#-HA 2.288 4.124 5157366 >> Gla7HG-HA 3.739 4.131 2360271 >> Ala6HB#-Gla7HG 1.467 3.747 2000143 >> Gla7HB#-HG 2.288 3.740 1854682 >> Gla7HB#-HG 2.288 3.835 1250643 >> ?-Gla7HN 3.832 8.098 1539175 >> ?-Gla7HN 8.309 8.098 8024707 >> Gla3HA-Gla7HN 4.419 8.097 368449 >> Gla4HA-Gla7HN 3.948 8.098 616353 >> Gla4HB1-Gla7HN 2.463 8.098 758669 >> Leu5HB2-Gla7HN 1.544 8.098 801603 >> Ala6HB#-Gla7HN 1.476 8.099 1583924 >> Gla7HN-Ala6HN 8.098 7.922 2745363 >> Ala6HN-Gla7HN 7.924 8.100 1470411 >> Gla7HA-HN 4.128 8.098 2600008 >> Gla7HB#-HN 2.289 8.098 3761006 >> Gla7HG-HN 3.738 8.098 2399636 >> Gla7HN-Lys8HN 8.098 7.385 678353 >> Lys8HN-Gla7HN 7.386 8.099 1113924 >> Ala9HN-Gla7HN 7.686 8.099 504085 >> Lys8HB1-HA 1.646 4.333 2002640 >> Lys8HD1-HA 1.716 4.333 1874310 >> Lys8HG1-HA 1.555 4.333 1121991 >> Lys8HG2-HA 1.447 4.333 1429221 >> Phe12HE#-Lys8HB1 7.378 1.648 1216480 >> Phe12HZ-Lys8HB1 7.298 1.644 789499 >> Phe12HZ-Lys8HG2 7.298 1.464 747971 >> Ala6HA-Lys8HN 4.113 7.381 610267 >> Gla7HB#-Lys8HN 2.288 7.383 668023 >> Lys8HA-HN 4.335 7.380 666373 >> ?-Ala9HN 4.445 7.656 617796 >> Lys8HA-Ala9HN 4.335 7.658 313150 >> Lys8HG1-Ala9HN 1.555 7.657 1546095 >> Lys8HN-Ala9HN 7.388 7.743 4330811 >> Ala9HA-HN 4.161 7.661 800851 >> Pro10HD1-Ala9HN 3.774 7.660 452638 >> Lys8HG2-Pro10HA 1.471 4.415 2508245 >> Ala9HA-Pro10HA 4.154 4.415 5203123 >> Pro10HB2-HA 1.908 4.414 1778803 >> Pro10HG2-HA 2.005 4.415 1698141 >> Pro10HB1-HB2 2.388 1.916 9876989 >> Lys8HG1-Pro10HD1 1.555 3.773 2352891 >> Pro10HB1-HD1 2.390 3.773 718336 >> Pro10HG1-HD1 2.140 3.771 1455619 >> Pro10HG2-HD1 2.010 3.772 2612517 >> Lys8HG1-Pro10HD2 1.555 3.684 1285743 >> Pro10HG2-HD2 2.011 3.682 2266948 >> Gla11HB1-HG 2.170 3.643 1801315 >> Gla11HB2-HG 2.012 3.623 2672577 >> Pro10HA-Gla11HN 4.419 7.974 360628 >> Pro10HB1-Gla11HN 2.390 7.975 363107 >> Pro10HB2-Gla11HN 1.919 7.973 636312 >> Pro10HD2-Gla11HN 3.685 7.973 518855 >> Gla11HA-HN 4.570 7.975 743656 >> Gla11HB1-HN 2.164 7.973 1239190 >> Gla11HB2-HN 2.013 7.973 1696015 >> Gla15HN-Gla11HN 8.351 7.975 1015219 >> Phe12HB#-HA 3.187 4.472 1516589 >> ?-Phe12HD# 2.471 7.365 441891 >> Lys8HE#-Phe12HD# 2.895 7.301 468773 >> Lys8HG2-Phe12HD# 1.461 7.301 663183 >> Phe12HA-HD# 4.468 7.301 2767703 >> Phe12HB#-HD# 3.188 7.301 3490367 >> Phe12HN-HD# 8.243 7.302 611203 >> ?-Phe12HE# 4.458 7.367 1171998 >> Phe12HE#-Lys8HD1 7.379 1.709 1144895 >> Lys8HD1-Phe12HE# 1.713 7.372 1344628 >> Lys8HD2-Phe12HE# 1.644 7.369 1320870 >> Lys8HE#-Phe12HE# 2.896 7.368 307805 >> Phe12HE#-Lys8HG1 7.377 1.556 1695566 >> Lys8HG1-Phe12HE# 1.555 7.369 1295031 >> Phe12HE#-Lys8HG2 7.380 1.465 1154348 >> Lys8HG2-Phe12HE# 1.456 7.372 764651 >> Phe12HB#-HE# 3.188 7.366 1202205 >> ?-Phe12HN 2.438 8.250 1236193 >> ?-Phe12HN 4.221 8.248 458476 >> ?-Phe12HN 4.005 8.251 660317 >> ?-Phe12HN 8.781 8.247 793481 >> Lys8HA-Phe12HN 4.334 8.247 327284 >> Lys8HB1-Phe12HN 1.647 8.245 385519 >> Lys8HG1-Phe12HN 1.557 8.247 439998 >> Pro10HB2-Phe12HN 1.918 8.248 700706 >> Pro10HD2-Phe12HN 3.689 8.250 1362114 >> Ala11HA-Phe12HN 4.567 8.247 699182 >> Gla11HB1-Phe12HN 2.176 8.248 837261 >> Gla11HB2-Phe12HN 2.016 8.247 1440716 >> Phe12HN-Gla11HN 8.247 7.973 1942881 >> Gla11HN-Phe12HN 7.974 8.247 1713977 >> Phe12HA-HN 4.470 8.247 2134818 >> Phe12HB#-HN 3.187 8.247 4515833 >> Phe12HB#-HN 3.187 8.247 4515833 >> Phe12HZ-HN 7.302 8.247 560856 >> Ala13HB#-Phe12HN 1.466 8.247 659342 >> Phe12HN-Ala13HN 8.247 7.787 1584915 >> Ala13HN-Phe12HN 7.790 8.248 2052489 >> ?-Phe12HZ 2.468 7.299 650908 >> Phe12HZ-Lys8HD1 7.298 1.706 532621 >> Lys8HD1-Phe12HZ 1.710 7.300 931011 >> Lys8HD2-Phe12HZ 1.640 7.300 1193825 >> Phe12HZ-Lys8HG1 7.293 1.556 1436346 >> Lys8HG1-Phe12HZ 1.558 7.299 1181494 >> Ala13HA-Phe12HZ 4.047 7.301 518361 >> Ala13HB#-HA 1.466 4.042 3372033 >> ?-Ala13HN 3.747 7.787 538858 >> Phe12HB#-Ala13HN 3.189 7.785 1048532 >> Ala13HA-HN 4.043 7.784 1665752 >> Ala13HB#-HN 1.465 7.787 2841008 >> Arg14HB2-HA 1.916 3.907 2851364 >> Arg14HG1-HA 1.689 3.910 1461637 >> Arg14HG2-HA 1.434 3.908 2716881 >> Arg14HD#-HB1 3.009 1.914 1419450 >> ?-Arg14HB2 3.361 1.915 1043712 >> Arg14HG1-HB2 1.687 1.914 3592440 >> Arg14HB2-HG2 1.913 1.445 3323362 >> Arg14HG2-HB2 1.450 1.916 3213626 >> ?-Arg14HG1 3.363 1.685 1516791 >> Arg14HD#-HG1 3.009 1.681 1273220 >> ?-Arg14HG2 3.363 1.440 1430861 >> Arg14HD#-HG2 3.009 1.447 1000238 >> Arg14HG1-HG2 1.672 1.458 11618050 >> ?-Arg14HN 3.798 7.839 639600 >> Gla11HA-Arg14HN 4.569 7.840 1008433 >> Phe12HE#-Arg14HN 7.377 7.840 4096088 >> Ala13HA-Arg14HN 4.039 7.839 732248 >> Arg14HA-HN 3.913 7.839 1691180 >> Arg14HB2-HN 1.917 7.840 4352010 >> Arg14HG1-HN 1.684 7.838 908171 >> Arg14HG2-HN 1.462 7.839 2484754 >> Gla15HN-Arg14HN 8.358 7.840 1668615 >> Gla15HB1-HA 2.475 4.028 1374095 >> Gla15HB2-HA 2.223 4.011 2054782 >> Gla15HG-HA 3.748 4.041 7501443 >> Gla11HA-Gla15HN 4.572 8.360 356426 >> Phe12HA-Gla15HN 4.474 8.360 588566 >> Arg14HA-Gla15HN 3.911 8.359 624428 >> Arg14HB2-Gla15HN 1.923 8.359 1989136 >> Arg14HD#-Gla15HN 3.009 8.484 291120 >> Arg14HG2-Gla15HN 1.454 8.359 472014 >> Gla15HA-HN 4.022 8.359 1727666 >> Gla15HB1-HN 2.476 8.359 2183801 >> Gla15HB2-HN 2.231 8.358 1082098 >> Gla15HG-HN 3.715 8.359 3532916 >> Gla15HN-Leu16HN 8.363 7.810 1585986 >> Leu16HN-Gla15HN 7.828 8.359 2142805 >> Leu16HB1-HA 1.654 4.053 1762843 >> Leu16HD1#-HA 0.807 4.054 1695608 >> Phe12HN-Leu16HN 8.248 7.809 1184405 >> Gla15HB1-Leu16HN 2.475 7.809 1149024 >> Gla15HB2-Leu16HN 2.229 7.809 646217 >> Gla15HG-Leu16HN 3.736 7.808 539994 >> Leu16HA-HN 4.051 7.808 1753277 >> Leu16HB1-HN 1.659 7.809 2003234 >> Leu16HB2-HN 1.546 7.809 1509063 >> Leu16HD1#-HN 0.804 7.810 354753 >>Leu16HN-Asn18HD21 7.813 7.594 4133557 >>Asn18HD21-Leu16HN 7.595 7.815 1643372 >>Asn18HD22-Leu16HN 6.830 7.816 1355479 >> Ala17HB#-HA 1.420 4.160 4819017 >> Arg14HA-Ala17HN 3.911 7.684 697417 >> Leu16HA-Ala17HN 4.049 7.684 852299 >> Leu16HB1-Ala17HN 1.658 7.684 909759 >> Leu16HB2-Ala17HN 1.549 7.683 1261363 >> Ala17HA-HN 4.167 7.683 1533451 >> Ala17HB#-HN 1.424 7.685 5288271 >> Asn18HB1-HD21 2.757 7.594 421811 >> Asn18HB2-HD21 2.654 7.594 849593 >> Asn18HD21-HD22 7.593 6.826 17320728 >> Asn18HD22-HD21 6.826 7.592 16264878 >> Asn18HB1-HD22 2.754 6.828 323094 >> Asn18HB2-HD22 2.657 6.828 634117 >>Tyr19HE#-Asn18HD22 7.191 6.843 12528806 >> Gla15HA-Asn18HN 4.035 7.744 905143 >> Ala17HA-Asn18HN 4.167 7.742 624635 >> Ala17HB#-Asn18HN 1.423 7.742 1471407 >> Asn18HA-HN 4.628 7.742 1598292 >> Asn18HB1-HN 2.757 7.742 800891 >> Asn18HB2-HN 2.655 7.741 1811035 >> Asn18HB2-Tyr19H1 2.654 7.388 361958 >> Tyr19HA-H1 4.449 7.397 930957 >> Tyr19H1-H2 7.054 7.397 9354626 >> Tyr19H1-H2 7.396 7.054 8901744 >> Tyr19HE#-H2 7.194 6.973 5225779 >> Tyr19HN-H2 7.776 7.052 322369 >> Leu16HB2-Tyr19HA 1.555 4.450 1781700 >>Ala13HB#-Tyr19HE# 1.469 7.195 413995 >> Leu16HA-Tyr19HE# 4.059 7.193 1725317 >>Leu16HB1-Tyr19HE# 1.555 7.194 800094 >> Tyr19HA-HE# 4.450 7.193 1210485 >> Tyr19HB1-HE# 3.122 7.193 2205585 >> Tyr19HB2-HE# 3.055 7.192 2070038 >> Tyr19HB2-HE# 2.946 7.193 1125458 >> Asn18HA-Tyr19HN 4.627 7.776 946861 >> Asn18HB1-Tyr19HN 2.756 7.778 476077 >> Asn18HB2-Tyr19HN 2.651 7.779 571123 >> Tyr19H1-HN 7.392 7.779 1470723 >> Tyr19HA-HN 4.452 7.780 1949654 >> Tyr19HB1-HN 3.123 7.778 1581554 >> Tyr19HB2-HN 3.055 7.777 1978460 >> Tyr19HB2-HN 2.949 7.778 809904 >> Tyr19HN-HE# 7.780 7.193 1032391 >> Tyr19HE#-HN 7.194 7.778 805568 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . 'not observed' 20 ppm . . . 4.76 . . 30176 1 >> >> stop_ >> >>save_ >> ; save_