data_28047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RalA.GDP ; _BMRB_accession_number 28047 _BMRB_flat_file_name bmr28047.str _Entry_type original _Submission_date 2019-11-25 _Accession_date 2019-11-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignments of RalA bound to GDP, truncated at residue 184' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shafiq Arooj . . 2 Owen Darerca . . 3 Mott Helen R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 596 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-17 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 28046 RalA.GMPPNP stop_ _Original_release_date 2019-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments for the active and inactive conformations of the small G protein RalA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31916136 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shafiq Arooj . . 2 Campbell Louise J. . 3 Owen Darerca . . 4 Mott Helen R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 87 _Page_last 91 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RalA.GDP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RalA $RalA GDP $entity_GDP 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_RalA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RalA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; MAANKPKGQNSLALHKVIMV GSGGVGKSALTLQFMYDEFV EDYEPTKADSYRKKVVLDGE EVQIDILDTAGQEDYAAIRD NYFRSGEGFLCVFSITEMES FAATADFREQILRVKEDENV PFLLVGNKSDLEDKRQVSVE EAKNRADQWNVNYVETSAKT RANVDKVFFDLMREIRARKM EDSK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 ASN 5 LYS 6 PRO 7 LYS 8 GLY 9 GLN 10 ASN 11 SER 12 LEU 13 ALA 14 LEU 15 HIS 16 LYS 17 VAL 18 ILE 19 MET 20 VAL 21 GLY 22 SER 23 GLY 24 GLY 25 VAL 26 GLY 27 LYS 28 SER 29 ALA 30 LEU 31 THR 32 LEU 33 GLN 34 PHE 35 MET 36 TYR 37 ASP 38 GLU 39 PHE 40 VAL 41 GLU 42 ASP 43 TYR 44 GLU 45 PRO 46 THR 47 LYS 48 ALA 49 ASP 50 SER 51 TYR 52 ARG 53 LYS 54 LYS 55 VAL 56 VAL 57 LEU 58 ASP 59 GLY 60 GLU 61 GLU 62 VAL 63 GLN 64 ILE 65 ASP 66 ILE 67 LEU 68 ASP 69 THR 70 ALA 71 GLY 72 GLN 73 GLU 74 ASP 75 TYR 76 ALA 77 ALA 78 ILE 79 ARG 80 ASP 81 ASN 82 TYR 83 PHE 84 ARG 85 SER 86 GLY 87 GLU 88 GLY 89 PHE 90 LEU 91 CYS 92 VAL 93 PHE 94 SER 95 ILE 96 THR 97 GLU 98 MET 99 GLU 100 SER 101 PHE 102 ALA 103 ALA 104 THR 105 ALA 106 ASP 107 PHE 108 ARG 109 GLU 110 GLN 111 ILE 112 LEU 113 ARG 114 VAL 115 LYS 116 GLU 117 ASP 118 GLU 119 ASN 120 VAL 121 PRO 122 PHE 123 LEU 124 LEU 125 VAL 126 GLY 127 ASN 128 LYS 129 SER 130 ASP 131 LEU 132 GLU 133 ASP 134 LYS 135 ARG 136 GLN 137 VAL 138 SER 139 VAL 140 GLU 141 GLU 142 ALA 143 LYS 144 ASN 145 ARG 146 ALA 147 ASP 148 GLN 149 TRP 150 ASN 151 VAL 152 ASN 153 TYR 154 VAL 155 GLU 156 THR 157 SER 158 ALA 159 LYS 160 THR 161 ARG 162 ALA 163 ASN 164 VAL 165 ASP 166 LYS 167 VAL 168 PHE 169 PHE 170 ASP 171 LEU 172 MET 173 ARG 174 GLU 175 ILE 176 ARG 177 ALA 178 ARG 179 LYS 180 MET 181 GLU 182 ASP 183 SER 184 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GDP _Saveframe_category ligand _Mol_type 'RNA LINKING' _Name_common GUANOSINE-5'-DIPHOSPHATE _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RalA 'cotton-top tamarin' 9490 Eukaryota metazoa Saguinus Oedipus 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 $RalA 'recombinant technology' . Escherichia coli . pGex6P 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 $RalA 0.75 mM [U-15N] $entity_GDP 0.75 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 150 . mM pH 7.6 . 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 . . . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_Protein _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RalA _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 12 12 LEU H H 8.193 0.002 1 2 12 12 LEU HA H 4.173 0.000 1 3 12 12 LEU N N 123.481 0.031 1 4 13 13 ALA H H 8.290 0.002 1 5 13 13 ALA HA H 4.116 0.034 1 6 13 13 ALA HB H 1.155 0.006 1 7 13 13 ALA N N 122.727 0.016 1 8 14 14 LEU H H 7.207 0.002 1 9 14 14 LEU HA H 4.871 0.001 1 10 14 14 LEU HB2 H 1.138 0.000 2 11 14 14 LEU HB3 H 1.448 0.000 2 12 14 14 LEU N N 122.779 0.020 1 13 15 15 HIS H H 8.549 0.003 1 14 15 15 HIS HA H 5.306 0.007 1 15 15 15 HIS N N 125.588 0.015 1 16 16 16 LYS H H 8.664 0.002 1 17 16 16 LYS N N 123.862 0.036 1 18 17 17 VAL H H 9.432 0.003 1 19 17 17 VAL HA H 4.329 0.010 1 20 17 17 VAL HB H 1.845 0.005 1 21 17 17 VAL HG1 H 0.645 0.000 1 22 17 17 VAL HG2 H 0.645 0.000 1 23 17 17 VAL N N 126.603 0.033 1 24 18 18 ILE H H 8.004 0.002 1 25 18 18 ILE HA H 4.608 0.004 1 26 18 18 ILE HB H 1.687 0.000 1 27 18 18 ILE HD1 H 0.621 0.000 1 28 18 18 ILE N N 125.503 0.020 1 29 19 19 MET H H 8.516 0.002 1 30 19 19 MET HA H 5.057 0.000 1 31 19 19 MET HB2 H 1.687 0.000 2 32 19 19 MET HB3 H 2.374 0.000 2 33 19 19 MET HE H 1.854 0.000 1 34 19 19 MET N N 123.769 0.032 1 35 20 20 VAL H H 8.952 0.003 1 36 20 20 VAL HA H 4.586 0.003 1 37 20 20 VAL HB H 1.690 0.000 1 38 20 20 VAL HG1 H 0.671 0.000 1 39 20 20 VAL HG2 H 0.671 0.000 1 40 20 20 VAL N N 119.103 0.062 1 41 21 21 GLY H H 6.781 0.001 1 42 21 21 GLY N N 108.963 0.008 1 43 22 22 SER H H 9.820 0.003 1 44 22 22 SER HA H 4.441 0.007 1 45 22 22 SER N N 119.950 0.036 1 46 23 23 GLY H H 8.690 0.001 1 47 23 23 GLY N N 108.198 0.008 1 48 24 24 GLY H H 10.681 0.001 1 49 24 24 GLY N N 115.240 0.029 1 50 25 25 VAL H H 7.480 0.002 1 51 25 25 VAL N N 112.584 0.043 1 52 26 26 GLY H H 8.479 0.003 1 53 26 26 GLY N N 108.303 0.030 1 54 27 27 LYS H H 10.563 0.003 1 55 27 27 LYS N N 125.079 0.026 1 56 28 28 SER H H 9.452 0.002 1 57 28 28 SER HA H 4.227 0.000 1 58 28 28 SER N N 120.543 0.021 1 59 29 29 ALA H H 9.633 0.003 1 60 29 29 ALA N N 125.532 0.018 1 61 30 30 LEU H H 8.996 0.003 1 62 30 30 LEU HA H 3.850 0.007 1 63 30 30 LEU N N 119.839 0.038 1 64 31 31 THR H H 7.661 0.007 1 65 31 31 THR HA H 4.408 0.000 1 66 31 31 THR N N 116.745 0.037 1 67 32 32 LEU H H 8.796 0.004 1 68 32 32 LEU N N 119.674 0.037 1 69 33 33 GLN H H 7.840 0.003 1 70 33 33 GLN HA H 4.397 0.004 1 71 33 33 GLN HB2 H 2.091 0.000 2 72 33 33 GLN HB3 H 2.316 0.000 2 73 33 33 GLN HG2 H 2.529 0.000 1 74 33 33 GLN HG3 H 2.529 0.000 1 75 33 33 GLN N N 120.659 0.040 1 76 34 34 PHE H H 7.935 0.008 1 77 34 34 PHE HA H 3.782 0.000 1 78 34 34 PHE HB2 H 2.161 0.000 2 79 34 34 PHE HB3 H 2.525 0.000 2 80 34 34 PHE N N 119.553 0.018 1 81 35 35 MET H H 8.367 0.002 1 82 35 35 MET HA H 3.568 0.000 1 83 35 35 MET N N 114.007 0.018 1 84 36 36 TYR H H 8.000 0.005 1 85 36 36 TYR HA H 4.858 0.006 1 86 36 36 TYR HB2 H 2.587 0.005 2 87 36 36 TYR HB3 H 3.347 0.000 2 88 36 36 TYR N N 115.281 0.024 1 89 37 37 ASP H H 8.198 0.009 1 90 37 37 ASP HA H 4.615 0.000 1 91 37 37 ASP N N 117.387 0.068 1 92 38 38 GLU H H 6.733 0.004 1 93 38 38 GLU HA H 4.524 0.000 1 94 38 38 GLU HB2 H 1.477 0.005 2 95 38 38 GLU HB3 H 1.687 0.000 2 96 38 38 GLU HG2 H 1.960 0.004 1 97 38 38 GLU HG3 H 1.960 0.004 1 98 38 38 GLU N N 113.847 0.014 1 99 39 39 PHE H H 8.589 0.002 1 100 39 39 PHE N N 122.863 0.025 1 101 40 40 VAL H H 8.678 0.003 1 102 40 40 VAL N N 132.598 0.046 1 103 41 41 GLU H H 7.868 0.001 1 104 41 41 GLU HA H 3.870 0.007 1 105 41 41 GLU HB2 H 1.511 0.004 2 106 41 41 GLU HB3 H 1.681 0.000 2 107 41 41 GLU N N 124.039 0.011 1 108 42 42 ASP H H 7.908 0.003 1 109 42 42 ASP N N 118.382 0.021 1 110 43 43 TYR H H 8.752 0.006 1 111 43 43 TYR N N 122.202 0.060 1 112 44 44 GLU H H 7.738 0.004 1 113 44 44 GLU N N 129.487 0.028 1 114 46 46 THR H H 8.031 0.005 1 115 46 46 THR N N 106.293 0.071 1 116 47 47 LYS H H 7.095 0.004 1 117 47 47 LYS N N 122.538 0.034 1 118 48 48 ALA H H 8.498 0.004 1 119 48 48 ALA N N 131.770 0.011 1 120 49 49 ASP H H 8.225 0.005 1 121 49 49 ASP N N 120.851 0.026 1 122 50 50 SER H H 8.163 0.004 1 123 50 50 SER N N 112.919 0.019 1 124 51 51 TYR H H 8.922 0.003 1 125 51 51 TYR HA H 4.466 0.009 1 126 51 51 TYR N N 122.608 0.038 1 127 52 52 ARG H H 8.420 0.001 1 128 52 52 ARG HA H 5.722 0.005 1 129 52 52 ARG HB2 H 1.598 0.000 2 130 52 52 ARG HB3 H 1.701 0.000 2 131 52 52 ARG HD2 H 2.974 0.000 1 132 52 52 ARG HD3 H 2.974 0.000 1 133 52 52 ARG N N 121.272 0.032 1 134 53 53 LYS H H 8.615 0.002 1 135 53 53 LYS HA H 4.530 0.004 1 136 53 53 LYS N N 124.174 0.034 1 137 54 54 LYS H H 8.348 0.002 1 138 54 54 LYS HA H 5.007 0.002 1 139 54 54 LYS N N 123.958 0.012 1 140 55 55 VAL H H 8.948 0.009 1 141 55 55 VAL HA H 4.586 0.003 1 142 55 55 VAL N N 119.043 0.056 1 143 56 56 VAL H H 8.288 0.003 1 144 56 56 VAL HA H 4.376 0.016 1 145 56 56 VAL HB H 1.838 0.006 1 146 56 56 VAL HG1 H 0.583 0.002 2 147 56 56 VAL HG2 H 0.776 0.008 2 148 56 56 VAL N N 121.152 0.011 1 149 57 57 LEU H H 9.110 0.004 1 150 57 57 LEU HA H 4.572 0.002 1 151 57 57 LEU HB2 H 1.914 0.004 1 152 57 57 LEU HB3 H 1.914 0.004 1 153 57 57 LEU HD1 H 0.597 0.000 2 154 57 57 LEU HD2 H 0.786 0.000 2 155 57 57 LEU N N 129.803 0.016 1 156 58 58 ASP H H 9.577 0.003 1 157 58 58 ASP N N 129.509 0.011 1 158 59 59 GLY H H 7.957 0.003 1 159 59 59 GLY N N 102.315 0.019 1 160 60 60 GLU H H 7.552 0.004 1 161 60 60 GLU HA H 4.536 0.001 1 162 60 60 GLU HB2 H 1.777 0.001 2 163 60 60 GLU HB3 H 1.969 0.016 2 164 60 60 GLU HG2 H 2.168 0.014 1 165 60 60 GLU HG3 H 2.168 0.014 1 166 60 60 GLU N N 120.835 0.041 1 167 61 61 GLU H H 8.745 0.001 1 168 61 61 GLU HA H 4.536 0.000 1 169 61 61 GLU HB2 H 1.844 0.000 1 170 61 61 GLU HB3 H 1.844 0.000 1 171 61 61 GLU N N 125.745 0.024 1 172 62 62 VAL H H 9.061 0.002 1 173 62 62 VAL HA H 4.604 0.015 1 174 62 62 VAL HB H 1.852 0.000 1 175 62 62 VAL HG1 H 0.635 0.000 2 176 62 62 VAL HG2 H 0.829 0.000 2 177 62 62 VAL N N 120.960 0.018 1 178 63 63 GLN H H 8.274 0.006 1 179 63 63 GLN HA H 5.224 0.001 1 180 63 63 GLN HB2 H 1.691 0.000 2 181 63 63 GLN HB3 H 1.857 0.001 2 182 63 63 GLN HG2 H 1.857 0.001 2 183 63 63 GLN HG3 H 2.219 0.000 2 184 63 63 GLN N N 117.542 0.095 1 185 64 64 ILE H H 8.914 0.003 1 186 64 64 ILE HA H 5.117 0.000 1 187 64 64 ILE N N 121.779 0.018 1 188 65 65 ASP H H 8.500 0.005 1 189 65 65 ASP HA H 5.512 0.003 1 190 65 65 ASP N N 128.672 0.030 1 191 66 66 ILE H H 9.529 0.005 1 192 66 66 ILE HA H 4.648 0.002 1 193 66 66 ILE HB H 1.580 0.010 1 194 66 66 ILE N N 124.940 0.022 1 195 67 67 LEU H H 8.700 0.005 1 196 67 67 LEU HA H 4.748 0.000 1 197 67 67 LEU N N 128.650 0.022 1 198 68 68 ASP H H 8.785 0.005 1 199 68 68 ASP N N 128.931 0.053 1 200 69 69 THR H H 6.723 0.004 1 201 69 69 THR N N 110.464 0.033 1 202 71 71 GLY H H 8.237 0.004 1 203 71 71 GLY N N 107.710 0.012 1 204 72 72 GLN H H 8.378 0.004 1 205 72 72 GLN N N 119.190 0.026 1 206 73 73 GLU H H 8.679 0.002 1 207 73 73 GLU HA H 4.120 0.000 1 208 73 73 GLU HB2 H 1.917 0.000 1 209 73 73 GLU HB3 H 1.917 0.000 1 210 73 73 GLU HG2 H 2.193 0.000 1 211 73 73 GLU HG3 H 2.193 0.000 1 212 73 73 GLU N N 120.857 0.044 1 213 74 74 ASP H H 8.234 0.005 1 214 74 74 ASP HA H 4.450 0.003 1 215 74 74 ASP N N 119.311 0.011 1 216 75 75 TYR H H 7.854 0.000 1 217 75 75 TYR N N 119.557 0.028 1 218 76 76 ALA H H 8.156 0.000 1 219 76 76 ALA N N 124.798 0.000 1 220 77 77 ALA H H 7.878 0.001 1 221 77 77 ALA N N 118.411 0.012 1 222 78 78 ILE H H 7.327 0.002 1 223 78 78 ILE HA H 3.791 0.002 1 224 78 78 ILE HB H 1.753 0.012 1 225 78 78 ILE HG12 H 1.055 0.000 2 226 78 78 ILE HG13 H 1.316 0.000 2 227 78 78 ILE HG2 H 0.709 0.000 1 228 78 78 ILE HD1 H 0.709 0.000 1 229 78 78 ILE N N 116.798 0.017 1 230 79 79 ARG H H 7.658 0.002 1 231 79 79 ARG N N 121.577 0.034 1 232 80 80 ASP H H 8.183 0.002 1 233 80 80 ASP HA H 4.144 0.005 1 234 80 80 ASP HB2 H 2.517 0.000 1 235 80 80 ASP HB3 H 2.517 0.000 1 236 80 80 ASP N N 118.066 0.034 1 237 82 82 TYR H H 7.892 0.006 1 238 82 82 TYR N N 119.482 0.022 1 239 83 83 PHE H H 8.482 0.002 1 240 83 83 PHE HA H 4.690 0.000 1 241 83 83 PHE HB2 H 3.069 0.000 2 242 83 83 PHE HB3 H 3.407 0.000 2 243 83 83 PHE N N 118.857 0.046 1 244 84 84 ARG H H 8.276 0.003 1 245 84 84 ARG HA H 3.827 0.002 1 246 84 84 ARG HB2 H 1.857 0.001 1 247 84 84 ARG HB3 H 1.857 0.001 1 248 84 84 ARG N N 117.729 0.094 1 249 85 85 SER H H 7.524 0.003 1 250 85 85 SER HA H 4.327 0.001 1 251 85 85 SER HB2 H 3.891 0.000 1 252 85 85 SER HB3 H 3.891 0.000 1 253 85 85 SER N N 110.748 0.018 1 254 86 86 GLY H H 7.691 0.004 1 255 86 86 GLY N N 107.645 0.018 1 256 87 87 GLU H H 8.012 0.006 1 257 87 87 GLU N N 119.160 0.033 1 258 88 88 GLY H H 7.403 0.001 1 259 88 88 GLY N N 102.208 0.018 1 260 89 89 PHE H H 8.067 0.002 1 261 89 89 PHE HA H 4.934 0.026 1 262 89 89 PHE N N 119.567 0.027 1 263 90 90 LEU H H 8.183 0.003 1 264 90 90 LEU HA H 4.361 0.013 1 265 90 90 LEU N N 123.270 0.082 1 266 91 91 CYS H H 8.202 0.004 1 267 91 91 CYS HA H 4.649 0.000 1 268 91 91 CYS HB2 H 1.447 0.000 2 269 91 91 CYS HB3 H 2.764 0.006 2 270 91 91 CYS N N 125.593 0.040 1 271 92 92 VAL H H 9.154 0.005 1 272 92 92 VAL HA H 5.055 0.003 1 273 92 92 VAL HB H 1.718 0.003 1 274 92 92 VAL N N 129.252 0.045 1 275 93 93 PHE H H 9.281 0.003 1 276 93 93 PHE HA H 4.912 0.000 1 277 93 93 PHE HB2 H 2.764 0.000 1 278 93 93 PHE N N 122.340 0.014 1 279 94 94 SER H H 8.906 0.002 1 280 94 94 SER HA H 4.874 0.018 1 281 94 94 SER HB2 H 3.536 0.000 2 282 94 94 SER HB3 H 3.826 0.005 2 283 94 94 SER N N 112.480 0.022 1 284 95 95 ILE H H 8.689 0.002 1 285 95 95 ILE HA H 4.107 0.003 1 286 95 95 ILE HB H 2.031 0.000 1 287 95 95 ILE HG12 H 0.906 0.000 2 288 95 95 ILE HG13 H 0.995 0.000 2 289 95 95 ILE HG2 H 0.732 0.000 1 290 95 95 ILE HD1 H 0.459 0.000 1 291 95 95 ILE N N 121.436 0.048 1 292 96 96 THR H H 8.202 0.003 1 293 96 96 THR HA H 4.458 0.011 1 294 96 96 THR HG2 H 0.968 0.000 1 295 96 96 THR N N 111.139 0.036 1 296 97 97 GLU H H 7.722 0.004 1 297 97 97 GLU HA H 4.874 0.005 1 298 97 97 GLU HB2 H 2.178 0.000 1 299 97 97 GLU HB3 H 2.178 0.000 1 300 97 97 GLU HG2 H 2.178 0.000 1 301 97 97 GLU N N 120.903 0.022 1 302 98 98 MET H H 9.566 0.004 1 303 98 98 MET N N 131.120 0.050 1 304 99 99 GLU H H 9.885 0.007 1 305 99 99 GLU HA H 4.113 0.005 1 306 99 99 GLU HB2 H 2.063 0.000 1 307 99 99 GLU HB3 H 2.063 0.000 1 308 99 99 GLU HG2 H 2.353 0.000 1 309 99 99 GLU HG3 H 2.353 0.000 1 310 99 99 GLU N N 120.040 0.044 1 311 100 100 SER H H 7.655 0.002 1 312 100 100 SER HA H 4.580 0.001 1 313 100 100 SER HB2 H 4.306 0.000 1 314 100 100 SER HB3 H 4.306 0.000 1 315 100 100 SER N N 115.492 0.020 1 316 101 101 PHE H H 7.404 0.002 1 317 101 101 PHE HA H 3.899 0.002 1 318 101 101 PHE HB2 H 2.707 0.000 2 319 101 101 PHE HB3 H 3.230 0.000 2 320 101 101 PHE N N 126.126 0.025 1 321 102 102 ALA H H 8.687 0.002 1 322 102 102 ALA HA H 3.899 0.005 1 323 102 102 ALA HB H 1.455 0.004 1 324 102 102 ALA N N 126.362 0.031 1 325 103 103 ALA H H 7.561 0.002 1 326 103 103 ALA HA H 4.150 0.004 1 327 103 103 ALA HB H 1.583 0.003 1 328 103 103 ALA N N 117.290 0.023 1 329 104 104 THR H H 7.448 0.002 1 330 104 104 THR HA H 4.029 0.004 1 331 104 104 THR HB H 4.372 0.000 1 332 104 104 THR HG2 H 1.685 0.000 1 333 104 104 THR N N 107.548 0.007 1 334 105 105 ALA H H 6.952 0.002 1 335 105 105 ALA HA H 4.270 0.004 1 336 105 105 ALA HB H 1.486 0.000 1 337 105 105 ALA N N 122.254 0.019 1 338 106 106 ASP H H 7.322 0.002 1 339 106 106 ASP HA H 4.309 0.004 1 340 106 106 ASP HB2 H 2.478 0.003 1 341 106 106 ASP HB3 H 2.478 0.003 1 342 106 106 ASP N N 118.887 0.015 1 343 107 107 PHE H H 7.478 0.002 1 344 107 107 PHE HA H 4.246 0.046 1 345 107 107 PHE HB2 H 2.877 0.000 1 346 107 107 PHE HB3 H 2.877 0.000 1 347 107 107 PHE N N 116.621 0.068 1 348 108 108 ARG H H 8.222 0.002 1 349 108 108 ARG HA H 3.423 0.013 1 350 108 108 ARG HB2 H 0.867 0.000 2 351 108 108 ARG HB3 H 1.289 0.000 2 352 108 108 ARG HG2 H 0.301 0.000 1 353 108 108 ARG HG3 H 0.301 0.000 1 354 108 108 ARG N N 117.169 0.021 1 355 109 109 GLU H H 7.480 0.005 1 356 109 109 GLU HA H 3.651 0.003 1 357 109 109 GLU HB2 H 2.013 0.011 1 358 109 109 GLU HB3 H 2.013 0.011 1 359 109 109 GLU HG2 H 2.171 0.000 1 360 109 109 GLU HG3 H 2.171 0.000 1 361 109 109 GLU N N 116.860 0.056 1 362 110 110 GLN H H 7.800 0.003 1 363 110 110 GLN HA H 3.854 0.006 1 364 110 110 GLN HB2 H 2.024 0.000 1 365 110 110 GLN HB3 H 2.024 0.000 1 366 110 110 GLN N N 117.503 0.019 1 367 111 111 ILE H H 7.886 0.006 1 368 111 111 ILE HA H 2.978 0.012 1 369 111 111 ILE HB H 1.297 0.000 1 370 111 111 ILE HG12 H 1.103 0.000 1 371 111 111 ILE HG13 H 1.103 0.000 1 372 111 111 ILE HG2 H 0.180 0.000 1 373 111 111 ILE HD1 H -0.277 0.000 1 374 111 111 ILE N N 119.286 0.061 1 375 112 112 LEU H H 8.038 0.003 1 376 112 112 LEU HA H 3.602 0.002 1 377 112 112 LEU HB2 H 1.291 0.000 2 378 112 112 LEU HB3 H 1.467 0.007 2 379 112 112 LEU HG H 1.467 0.007 1 380 112 112 LEU HD1 H 0.418 0.000 1 381 112 112 LEU HD2 H 0.418 0.000 1 382 112 112 LEU N N 118.712 0.050 1 383 113 113 ARG H H 7.786 0.003 1 384 113 113 ARG HA H 3.933 0.005 1 385 113 113 ARG HB2 H 1.839 0.006 1 386 113 113 ARG HB3 H 1.839 0.006 1 387 113 113 ARG HG2 H 1.491 0.000 1 388 113 113 ARG HG3 H 1.491 0.000 1 389 113 113 ARG N N 118.576 0.025 1 390 114 114 VAL H H 7.562 0.002 1 391 114 114 VAL HA H 3.937 0.003 1 392 114 114 VAL HB H 2.085 0.003 1 393 114 114 VAL HG1 H 0.967 0.000 2 394 114 114 VAL HG2 H 1.109 0.000 2 395 114 114 VAL N N 114.975 0.016 1 396 115 115 LYS H H 8.299 0.002 1 397 115 115 LYS HA H 4.251 0.002 1 398 115 115 LYS HB2 H 1.707 0.011 1 399 115 115 LYS HG2 H 1.347 0.000 1 400 115 115 LYS HG3 H 1.347 0.000 1 401 115 115 LYS N N 116.343 0.030 1 402 116 116 GLU H H 8.043 0.005 1 403 116 116 GLU HA H 3.780 0.002 1 404 116 116 GLU HB2 H 2.063 0.008 1 405 116 116 GLU HB3 H 2.063 0.008 1 406 116 116 GLU HG2 H 2.063 0.008 1 407 116 116 GLU HG3 H 2.063 0.008 1 408 116 116 GLU N N 115.195 0.023 1 409 117 117 ASP H H 6.775 0.002 1 410 117 117 ASP HA H 4.599 0.001 1 411 117 117 ASP HB2 H 2.461 0.000 1 412 117 117 ASP HB3 H 2.461 0.000 1 413 117 117 ASP N N 114.812 0.021 1 414 118 118 GLU H H 8.646 0.005 1 415 118 118 GLU HA H 3.939 0.017 1 416 118 118 GLU HB2 H 1.871 0.000 1 417 118 118 GLU HB3 H 1.871 0.000 1 418 118 118 GLU HG2 H 2.127 0.000 1 419 118 118 GLU HG3 H 2.127 0.000 1 420 118 118 GLU N N 122.234 0.042 1 421 119 119 ASN H H 8.455 0.004 1 422 119 119 ASN HA H 4.815 0.004 1 423 119 119 ASN HB2 H 2.546 0.002 2 424 119 119 ASN HB3 H 2.881 0.002 2 425 119 119 ASN N N 117.263 0.036 1 426 120 120 VAL H H 6.986 0.003 1 427 120 120 VAL HA H 4.224 0.001 1 428 120 120 VAL HB H 2.068 0.000 1 429 120 120 VAL HG1 H 0.830 0.000 2 430 120 120 VAL HG2 H 1.057 0.000 2 431 120 120 VAL N N 121.434 0.018 1 432 122 122 PHE H H 8.207 0.004 1 433 122 122 PHE HA H 4.455 0.000 1 434 122 122 PHE HB2 H 2.922 0.000 2 435 122 122 PHE HB3 H 3.136 0.000 2 436 122 122 PHE N N 128.301 0.038 1 437 123 123 LEU H H 8.087 0.003 1 438 123 123 LEU HA H 4.783 0.005 1 439 123 123 LEU HB2 H 1.245 0.000 2 440 123 123 LEU HB3 H 1.363 0.000 2 441 123 123 LEU N N 128.595 0.129 1 442 124 124 LEU H H 8.206 0.002 1 443 124 124 LEU HA H 5.110 0.005 1 444 124 124 LEU HB2 H 2.546 0.003 1 445 124 124 LEU HB3 H 2.546 0.003 1 446 124 124 LEU HG H 1.475 0.000 1 447 124 124 LEU N N 126.497 0.033 1 448 125 125 VAL H H 9.072 0.004 1 449 125 125 VAL HA H 4.926 0.006 1 450 125 125 VAL HB H 1.665 0.001 1 451 125 125 VAL HG1 H 0.525 0.000 1 452 125 125 VAL HG2 H 0.525 0.000 1 453 125 125 VAL N N 128.035 0.016 1 454 126 126 GLY H H 8.164 0.005 1 455 126 126 GLY HA2 H 4.918 0.000 1 456 126 126 GLY N N 115.066 0.019 1 457 127 127 ASN H H 8.828 0.005 1 458 127 127 ASN HA H 5.476 0.001 1 459 127 127 ASN HB2 H 2.093 0.000 2 460 127 127 ASN HB3 H 2.574 0.016 2 461 127 127 ASN N N 121.768 0.025 1 462 128 128 LYS H H 7.212 0.003 1 463 128 128 LYS HA H 4.105 0.002 1 464 128 128 LYS N N 110.707 0.031 1 465 129 129 SER H H 9.124 0.004 1 466 129 129 SER HA H 3.788 0.001 1 467 129 129 SER HB2 H 3.472 0.000 2 468 129 129 SER HB3 H 3.962 0.000 2 469 129 129 SER N N 114.381 0.018 1 470 130 130 ASP H H 8.642 0.002 1 471 130 130 ASP HA H 4.479 0.002 1 472 130 130 ASP HB2 H 2.539 0.000 1 473 130 130 ASP HB3 H 2.539 0.000 1 474 130 130 ASP N N 116.669 0.010 1 475 131 131 LEU H H 8.045 0.002 1 476 131 131 LEU HA H 4.630 0.007 1 477 131 131 LEU HB2 H 1.305 0.000 2 478 131 131 LEU HB3 H 1.862 0.005 2 479 131 131 LEU HG H 1.436 0.000 1 480 131 131 LEU HD1 H 0.656 0.000 2 481 131 131 LEU HD2 H 0.894 0.000 2 482 131 131 LEU N N 123.045 0.026 1 483 132 132 GLU H H 6.731 0.001 1 484 132 132 GLU HA H 3.713 0.000 1 485 132 132 GLU HB2 H 1.846 0.000 2 486 132 132 GLU HB3 H 2.107 0.000 2 487 132 132 GLU HG2 H 2.107 0.000 2 488 132 132 GLU HG3 H 2.356 0.000 2 489 132 132 GLU N N 119.047 0.041 1 490 133 133 ASP H H 8.708 0.002 1 491 133 133 ASP HA H 4.308 0.002 1 492 133 133 ASP HB2 H 2.606 0.000 1 493 133 133 ASP HB3 H 2.606 0.000 1 494 133 133 ASP N N 115.265 0.070 1 495 134 134 LYS H H 7.763 0.004 1 496 134 134 LYS HA H 4.451 0.002 1 497 134 134 LYS HB2 H 1.617 0.001 2 498 134 134 LYS HB3 H 2.133 0.004 2 499 134 134 LYS HG2 H 1.324 0.000 1 500 134 134 LYS HG3 H 1.324 0.000 1 501 134 134 LYS HD2 H 1.617 0.001 1 502 134 134 LYS N N 118.021 0.018 1 503 135 135 ARG H H 7.288 0.002 1 504 135 135 ARG HA H 3.408 0.000 1 505 135 135 ARG HB2 H 1.502 0.000 2 506 135 135 ARG HB3 H 1.892 0.000 2 507 135 135 ARG N N 120.504 0.012 1 508 136 136 GLN H H 9.410 0.003 1 509 136 136 GLN HA H 4.443 0.000 1 510 136 136 GLN N N 123.430 0.048 1 511 137 137 VAL H H 7.379 0.003 1 512 137 137 VAL HA H 3.850 0.006 1 513 137 137 VAL HB H 1.845 0.001 1 514 137 137 VAL HG1 H -0.112 0.000 2 515 137 137 VAL HG2 H 0.725 0.000 2 516 137 137 VAL N N 121.166 0.021 1 517 138 138 SER H H 9.095 0.002 1 518 138 138 SER HA H 4.229 0.017 1 519 138 138 SER HB2 H 3.862 0.000 1 520 138 138 SER HB3 H 3.862 0.000 1 521 138 138 SER N N 123.798 0.024 1 522 139 139 VAL H H 8.661 0.004 1 523 139 139 VAL HA H 3.473 0.000 1 524 139 139 VAL HB H 1.871 0.000 1 525 139 139 VAL HG1 H 0.927 0.000 2 526 139 139 VAL HG2 H 1.146 0.000 2 527 139 139 VAL N N 122.351 0.018 1 528 140 140 GLU H H 8.227 0.001 1 529 140 140 GLU HA H 3.729 0.000 1 530 140 140 GLU HB2 H 1.728 0.000 2 531 140 140 GLU HB3 H 1.878 0.000 2 532 140 140 GLU HG2 H 2.136 0.000 1 533 140 140 GLU HG3 H 2.136 0.000 1 534 140 140 GLU N N 115.814 0.014 1 535 141 141 GLU H H 7.845 0.018 1 536 141 141 GLU HA H 3.852 0.002 1 537 141 141 GLU N N 119.594 0.041 1 538 142 142 ALA H H 7.302 0.002 1 539 142 142 ALA HA H 3.608 0.001 1 540 142 142 ALA HB H 0.490 0.006 1 541 142 142 ALA N N 124.473 0.031 1 542 143 143 LYS H H 8.593 0.001 1 543 143 143 LYS HA H 3.617 0.001 1 544 143 143 LYS HB2 H 1.763 0.004 1 545 143 143 LYS HB3 H 1.763 0.004 1 546 143 143 LYS HD2 H 1.541 0.000 2 547 143 143 LYS HD3 H 1.763 0.004 2 548 143 143 LYS N N 117.912 0.017 1 549 144 144 ASN H H 8.030 0.003 1 550 144 144 ASN HA H 4.281 0.002 1 551 144 144 ASN HB2 H 2.563 0.001 2 552 144 144 ASN HB3 H 2.735 0.003 2 553 144 144 ASN N N 116.491 0.011 1 554 145 145 ARG H H 7.193 0.003 1 555 145 145 ARG HA H 3.419 0.002 1 556 145 145 ARG HB2 H 1.489 0.000 1 557 145 145 ARG HB3 H 1.489 0.000 1 558 145 145 ARG HG2 H -0.096 0.000 1 559 145 145 ARG HG3 H -0.096 0.000 1 560 145 145 ARG HD2 H 2.561 0.000 2 561 145 145 ARG HD3 H 2.731 0.000 2 562 145 145 ARG N N 120.871 0.014 1 563 146 146 ALA H H 7.887 0.003 1 564 146 146 ALA HA H 3.673 0.017 1 565 146 146 ALA HB H 1.516 0.013 1 566 146 146 ALA N N 120.296 0.016 1 567 147 147 ASP H H 8.680 0.002 1 568 147 147 ASP HA H 4.436 0.001 1 569 147 147 ASP HB2 H 2.578 0.000 2 570 147 147 ASP HB3 H 2.782 0.011 2 571 147 147 ASP N N 117.333 0.021 1 572 148 148 GLN H H 7.725 0.002 1 573 148 148 GLN HA H 3.929 0.003 1 574 148 148 GLN N N 120.624 0.044 1 575 149 149 TRP H H 7.678 0.003 1 576 149 149 TRP HA H 4.664 0.001 1 577 149 149 TRP HB2 H 2.911 0.000 2 578 149 149 TRP HB3 H 3.173 0.003 2 579 149 149 TRP HE1 H 9.898 0.003 1 580 149 149 TRP N N 118.775 0.021 1 581 149 149 TRP NE1 N 126.821 0.040 1 582 150 150 ASN H H 8.215 0.003 1 583 150 150 ASN HA H 4.431 0.004 1 584 150 150 ASN HB2 H 2.764 0.003 2 585 150 150 ASN HB3 H 3.142 0.000 2 586 150 150 ASN N N 117.265 0.044 1 587 151 151 VAL H H 8.363 0.002 1 588 151 151 VAL HA H 4.958 0.005 1 589 151 151 VAL HB H 2.796 0.000 1 590 151 151 VAL HG1 H 0.993 0.000 2 591 151 151 VAL HG2 H 1.178 0.000 2 592 151 151 VAL N N 110.332 0.016 1 593 152 152 ASN H H 8.943 0.001 1 594 152 152 ASN HA H 4.949 0.002 1 595 152 152 ASN HB2 H 2.605 0.002 1 596 152 152 ASN HB3 H 2.605 0.002 1 597 152 152 ASN N N 118.116 0.061 1 598 153 153 TYR H H 8.151 0.002 1 599 153 153 TYR HA H 5.934 0.005 1 600 153 153 TYR HB2 H 2.587 0.013 2 601 153 153 TYR HB3 H 2.823 0.000 2 602 153 153 TYR N N 119.058 0.037 1 603 154 154 VAL H H 8.081 0.003 1 604 154 154 VAL HA H 3.688 0.003 1 605 154 154 VAL HB H 1.363 0.000 1 606 154 154 VAL HG1 H 0.653 0.002 1 607 154 154 VAL HG2 H 0.653 0.002 1 608 154 154 VAL N N 128.776 0.059 1 609 155 155 GLU H H 8.184 0.001 1 610 155 155 GLU HA H 5.175 0.009 1 611 155 155 GLU HB2 H 1.668 0.018 1 612 155 155 GLU HB3 H 1.668 0.018 1 613 155 155 GLU HG2 H 2.181 0.000 1 614 155 155 GLU HG3 H 2.181 0.000 1 615 155 155 GLU N N 123.097 0.043 1 616 156 156 THR H H 8.902 0.001 1 617 156 156 THR HA H 4.754 0.020 1 618 156 156 THR N N 114.659 0.024 1 619 157 157 SER H H 8.015 0.001 1 620 157 157 SER HA H 4.886 0.000 1 621 157 157 SER N N 110.624 0.037 1 622 158 158 ALA H H 8.989 0.006 1 623 158 158 ALA HA H 3.816 0.004 1 624 158 158 ALA HB H 1.448 0.001 1 625 158 158 ALA N N 132.171 0.024 1 626 159 159 LYS H H 6.874 0.003 1 627 159 159 LYS HA H 2.334 0.007 1 628 159 159 LYS HB2 H 0.240 0.000 2 629 159 159 LYS HB3 H 0.947 0.000 2 630 159 159 LYS HG2 H 0.240 0.000 1 631 159 159 LYS N N 115.282 0.016 1 632 160 160 THR H H 7.697 0.003 1 633 160 160 THR HA H 4.059 0.005 1 634 160 160 THR HB H 4.354 0.000 1 635 160 160 THR HG2 H 0.956 0.000 1 636 160 160 THR N N 105.792 0.049 1 637 161 161 ARG H H 7.629 0.003 1 638 161 161 ARG HA H 3.423 0.005 1 639 161 161 ARG HB2 H 1.690 0.000 2 640 161 161 ARG HB3 H 2.141 0.000 2 641 161 161 ARG HG2 H 1.145 0.000 2 642 161 161 ARG HG3 H 1.690 0.000 2 643 161 161 ARG N N 118.100 0.034 1 644 162 162 ALA H H 7.541 0.004 1 645 162 162 ALA HA H 4.049 0.003 1 646 162 162 ALA HB H 1.107 0.002 1 647 162 162 ALA N N 126.202 0.028 1 648 163 163 ASN H H 8.927 0.005 1 649 163 163 ASN HA H 4.539 0.002 1 650 163 163 ASN HB2 H 2.710 0.000 2 651 163 163 ASN HB3 H 3.193 0.018 2 652 163 163 ASN N N 115.749 0.033 1 653 164 164 VAL H H 7.398 0.002 1 654 164 164 VAL HA H 3.378 0.000 1 655 164 164 VAL HB H 1.830 0.003 1 656 164 164 VAL HG1 H 0.697 0.000 2 657 164 164 VAL HG2 H 0.998 0.000 2 658 164 164 VAL N N 120.038 0.032 1 659 165 165 ASP H H 8.084 0.003 1 660 165 165 ASP HA H 4.484 0.002 1 661 165 165 ASP HB2 H 2.477 0.008 1 662 165 165 ASP HB3 H 2.477 0.008 1 663 165 165 ASP N N 116.637 0.009 1 664 166 166 LYS H H 7.711 0.005 1 665 166 166 LYS HA H 3.861 0.000 1 666 166 166 LYS HB2 H 1.475 0.000 2 667 166 166 LYS HB3 H 1.690 0.000 2 668 166 166 LYS HG2 H 1.475 0.000 1 669 166 166 LYS HG3 H 1.475 0.000 1 670 166 166 LYS N N 117.168 0.014 1 671 167 167 VAL H H 7.415 0.002 1 672 167 167 VAL HA H 3.638 0.001 1 673 167 167 VAL HB H 1.666 0.000 1 674 167 167 VAL HG1 H 0.643 0.000 1 675 167 167 VAL HG2 H 0.643 0.000 1 676 167 167 VAL N N 109.585 0.016 1 677 168 168 PHE H H 6.678 0.002 1 678 168 168 PHE HA H 3.650 0.003 1 679 168 168 PHE HB2 H 1.844 0.000 2 680 168 168 PHE HB3 H 2.076 0.000 2 681 168 168 PHE N N 116.752 0.007 1 682 169 169 PHE H H 8.912 0.002 1 683 169 169 PHE HA H 4.064 0.001 1 684 169 169 PHE HB2 H 2.829 0.000 2 685 169 169 PHE HB3 H 3.224 0.000 2 686 169 169 PHE HD1 H 7.399 0.000 1 687 169 169 PHE HD2 H 7.399 0.000 1 688 169 169 PHE N N 119.067 0.019 1 689 170 170 ASP H H 9.426 0.003 1 690 170 170 ASP HA H 4.326 0.002 1 691 170 170 ASP HB2 H 2.400 0.000 2 692 170 170 ASP HB3 H 2.718 0.000 2 693 170 170 ASP N N 119.793 0.036 1 694 171 171 LEU H H 7.508 0.002 1 695 171 171 LEU HA H 3.947 0.006 1 696 171 171 LEU HB2 H 1.376 0.000 2 697 171 171 LEU HB3 H 1.603 0.000 2 698 171 171 LEU HD1 H 0.497 0.000 2 699 171 171 LEU HD2 H 0.630 0.000 2 700 171 171 LEU N N 119.742 0.019 1 701 172 172 MET H H 8.145 0.002 1 702 172 172 MET HA H 3.357 0.001 1 703 172 172 MET HB2 H 1.598 0.000 2 704 172 172 MET HB3 H 2.355 0.000 2 705 172 172 MET HG2 H 1.827 0.000 2 706 172 172 MET HG3 H 2.755 0.000 2 707 172 172 MET N N 117.108 0.026 1 708 173 173 ARG H H 8.209 0.004 1 709 173 173 ARG N N 117.082 0.010 1 710 174 174 GLU H H 7.541 0.005 1 711 174 174 GLU HA H 4.116 0.000 1 712 174 174 GLU HG2 H 2.315 0.000 1 713 174 174 GLU HG3 H 2.315 0.000 1 714 174 174 GLU N N 120.726 0.060 1 715 175 175 ILE H H 8.196 0.003 1 716 175 175 ILE HA H 3.398 0.010 1 717 175 175 ILE HB H 1.385 0.000 1 718 175 175 ILE HG2 H 0.859 0.000 1 719 175 175 ILE HD1 H 0.473 0.000 1 720 175 175 ILE N N 120.746 0.015 1 721 176 176 ARG H H 8.504 0.002 1 722 176 176 ARG HA H 3.618 0.000 1 723 176 176 ARG N N 119.727 0.014 1 724 177 177 ALA H H 7.786 0.002 1 725 177 177 ALA HA H 4.056 0.007 1 726 177 177 ALA HB H 1.486 0.007 1 727 177 177 ALA N N 119.716 0.018 1 728 178 178 ARG H H 7.696 0.003 1 729 178 178 ARG N N 117.184 0.017 1 730 179 179 LYS H H 8.079 0.004 1 731 179 179 LYS HA H 4.055 0.006 1 732 179 179 LYS HB2 H 1.861 0.000 1 733 179 179 LYS HB3 H 1.861 0.000 1 734 179 179 LYS N N 119.032 0.032 1 735 180 180 MET H H 7.910 0.003 1 736 180 180 MET HA H 4.275 0.003 1 737 180 180 MET HB2 H 2.081 0.000 1 738 180 180 MET HB3 H 2.081 0.000 1 739 180 180 MET HG2 H 2.566 0.000 2 740 180 180 MET HG3 H 2.709 0.000 2 741 180 180 MET N N 117.390 0.016 1 742 181 181 GLU H H 7.728 0.002 1 743 181 181 GLU HA H 4.117 0.005 1 744 181 181 GLU HB2 H 2.051 0.002 1 745 181 181 GLU HB3 H 2.051 0.002 1 746 181 181 GLU HG2 H 2.329 0.000 1 747 181 181 GLU HG3 H 2.329 0.000 1 748 181 181 GLU N N 119.898 0.015 1 749 182 182 ASP H H 8.043 0.001 1 750 182 182 ASP HA H 4.636 0.039 1 751 182 182 ASP HB2 H 2.634 0.018 1 752 182 182 ASP HB3 H 2.634 0.018 1 753 182 182 ASP N N 119.399 0.025 1 754 183 183 SER H H 7.911 0.004 1 755 183 183 SER HA H 4.409 0.007 1 756 183 183 SER HB2 H 3.871 0.002 1 757 183 183 SER HB3 H 3.871 0.002 1 758 183 183 SER N N 115.424 0.014 1 759 184 184 LYS H H 7.753 0.003 1 760 184 184 LYS HA H 4.095 0.001 1 761 184 184 LYS HB2 H 1.714 0.002 1 762 184 184 LYS HB3 H 1.714 0.002 1 763 184 184 LYS HG2 H 1.365 0.001 1 764 184 184 LYS HG3 H 1.365 0.001 1 765 184 184 LYS N N 127.939 0.017 1 stop_ save_ save_GDP _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GDP _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 GDP HN1 H 12.959 0.000 1 2 1 1 GDP N1 N 146.685 0.000 1 stop_ save_