data_5492 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for the charge reverse variant of Ribonuclease Sa "5K" (D1K, D17K, D25K, E41K, E74K) ; _BMRB_accession_number 5492 _BMRB_flat_file_name bmr5492.str _Entry_type original _Submission_date 2002-08-05 _Accession_date 2002-08-05 _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 Laurents Douglas V. . 2 Huyghues-Despointes Beatrice 'M. P.' . 3 Bruix Marta . . 4 Thurlkill Richard L. . 5 Schell David . . 6 Newsome Stephanie . . 7 Grimsley Gerald R. . 8 Shaw Kevin L. . 9 Trevino Saul . . 10 Rico Manuel . . 11 Scholtz 'J. Martin' . . 12 Pace 'C. Nick' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 401 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4259 'Ribonuclease Sa' stop_ _Original_release_date 2003-02-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Charge-Charge Interactions are Key Determinants of the pK Values of Ionizable Groups in Ribonuclease Sa (pI=3.5) and a Basic Variant (pI=10.2) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22415474 _PubMed_ID 12527309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Laurents Douglas V. . 2 Huyghues-Despointes Beatrice M.P. . 3 Bruix Marta . . 4 Thurlkill Richard L. . 5 Schell David . . 6 Newsom Stephanie . . 7 Grimsley Gerald R. . 8 Shaw Kevin L. . 9 Trevino Saul . . 10 Rico Manuel . . 11 Briggs James M. . 12 Antosiewicz Jan M. . 13 Scholtz J. M. . 14 Pace C. N. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 325 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1077 _Page_last 1092 _Year 2003 _Details . loop_ _Keyword pK 'electrostatic interactions' Coulomb Poisson-Boltzmann stop_ save_ ################################## # Molecular system description # ################################## save_system_5K_5K_RNase_Sa _Saveframe_category molecular_system _Mol_system_name '5K Ribonuclease Sa' _Abbreviation_common '5K, 5K RNase Sa' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '5K RNase Sa' $5K_RNase_Sa stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_5K_RNase_Sa _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ribonuclease Sa' _Name_variant '5K (D1K, D17K, D25K, E41K, E74K)' _Abbreviation_common '5K RNase Sa, 5K' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; KVSGTVCLSALPPEATKTLN LIASKGPFPYSQDGVVFQNR KSVLPTQSYGYYHEYTVITP GARTRGTRRIITGKATQEDY YTGDHYATFSLIDQTC ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 VAL 3 SER 4 GLY 5 THR 6 VAL 7 CYS 8 LEU 9 SER 10 ALA 11 LEU 12 PRO 13 PRO 14 GLU 15 ALA 16 THR 17 LYS 18 THR 19 LEU 20 ASN 21 LEU 22 ILE 23 ALA 24 SER 25 LYS 26 GLY 27 PRO 28 PHE 29 PRO 30 TYR 31 SER 32 GLN 33 ASP 34 GLY 35 VAL 36 VAL 37 PHE 38 GLN 39 ASN 40 ARG 41 LYS 42 SER 43 VAL 44 LEU 45 PRO 46 THR 47 GLN 48 SER 49 TYR 50 GLY 51 TYR 52 TYR 53 HIS 54 GLU 55 TYR 56 THR 57 VAL 58 ILE 59 THR 60 PRO 61 GLY 62 ALA 63 ARG 64 THR 65 ARG 66 GLY 67 THR 68 ARG 69 ARG 70 ILE 71 ILE 72 THR 73 GLY 74 LYS 75 ALA 76 THR 77 GLN 78 GLU 79 ASP 80 TYR 81 TYR 82 THR 83 GLY 84 ASP 85 HIS 86 TYR 87 ALA 88 THR 89 PHE 90 SER 91 LEU 92 ILE 93 ASP 94 GLN 95 THR 96 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 3A5E "Crystal Structure Of 5k Rnase Sa" 100.00 96 100.00 100.00 4.21e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $5K_RNase_Sa 'S. aureofaciens' 1894 Eubacteria . Streptomyces aureofaciens 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 $5K_RNase_Sa 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $5K_RNase_Sa . mM 1 2 '[U-13C; U-15N]' NaCl 0.005 M . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 n/a temperature 303 1 K 'ionic strength' 0.005 0.003 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . TSP N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '5K RNase Sa' _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 LYS HA H 4.13 0.01 1 2 . 1 LYS HB2 H 1.96 0.01 1 3 . 1 LYS HB3 H 1.96 0.01 1 4 . 2 VAL H H 9.09 0.01 1 5 . 2 VAL HA H 4.05 0.01 1 6 . 2 VAL HB H 2.27 0.01 1 7 . 2 VAL HG1 H 1.28 0.01 2 8 . 2 VAL HG2 H 1.02 0.01 2 9 . 2 VAL N N 125.0 0.15 1 10 . 3 SER H H 9.33 0.01 1 11 . 3 SER HA H 4.56 0.01 1 12 . 3 SER HB2 H 4.05 0.01 2 13 . 3 SER HB3 H 3.97 0.01 2 14 . 3 SER N N 124.1 0.15 1 15 . 4 GLY H H 7.70 0.01 1 16 . 4 GLY HA2 H 4.31 0.01 2 17 . 4 GLY HA3 H 4.08 0.01 2 18 . 4 GLY N N 108.9 0.15 1 19 . 5 THR H H 8.36 0.01 1 20 . 5 THR HA H 5.56 0.01 1 21 . 5 THR HB H 4.02 0.01 1 22 . 5 THR HG2 H 1.21 0.01 1 23 . 5 THR N N 115.1 0.15 1 24 . 6 VAL H H 9.17 0.01 1 25 . 6 VAL HA H 4.61 0.01 1 26 . 6 VAL HB H 1.90 0.01 1 27 . 6 VAL HG1 H 0.95 0.01 2 28 . 6 VAL HG2 H 0.84 0.01 2 29 . 6 VAL N N 123.1 0.15 1 30 . 7 CYS H H 8.86 0.01 1 31 . 7 CYS HA H 4.90 0.01 1 32 . 7 CYS HB2 H 3.31 0.01 2 33 . 7 CYS HB3 H 2.63 0.01 2 34 . 7 CYS N N 125.6 0.15 1 35 . 8 LEU H H 8.53 0.01 1 36 . 8 LEU HA H 3.85 0.01 1 37 . 8 LEU HB2 H 2.06 0.01 2 38 . 8 LEU HB3 H 1.24 0.01 2 39 . 8 LEU HG H 1.40 0.01 1 40 . 8 LEU HD1 H 0.78 0.01 1 41 . 8 LEU HD2 H 0.78 0.01 1 42 . 8 LEU N N 126.2 0.15 1 43 . 9 SER H H 9.22 0.01 1 44 . 9 SER HA H 4.06 0.01 1 45 . 9 SER HB2 H 3.93 0.01 1 46 . 9 SER HB3 H 3.93 0.01 1 47 . 9 SER N N 113.3 0.15 1 48 . 10 ALA H H 7.56 0.01 1 49 . 10 ALA HA H 4.43 0.01 1 50 . 10 ALA HB H 1.44 0.01 1 51 . 10 ALA N N 123.6 0.15 1 52 . 11 LEU H H 7.30 0.01 1 53 . 11 LEU HA H 4.37 0.01 1 54 . 11 LEU HB2 H 1.76 0.01 2 55 . 11 LEU HB3 H 0.83 0.01 2 56 . 11 LEU HG H 1.64 0.01 1 57 . 11 LEU N N 119.9 0.15 1 58 . 13 PRO HA H 4.37 0.01 1 59 . 14 GLU H H 8.67 0.01 1 60 . 14 GLU HA H 4.01 0.01 1 61 . 14 GLU HB2 H 2.33 0.01 2 62 . 14 GLU HB3 H 2.18 0.01 2 63 . 14 GLU N N 117.1 0.15 1 64 . 15 ALA H H 8.56 0.01 1 65 . 15 ALA HA H 4.19 0.01 1 66 . 15 ALA HB H 1.40 0.01 1 67 . 15 ALA N N 121.5 0.15 1 68 . 16 THR H H 7.09 0.01 1 69 . 16 THR HA H 4.34 0.01 1 70 . 16 THR HB H 3.84 0.01 1 71 . 16 THR HG2 H 1.19 0.01 1 72 . 16 THR N N 113.9 0.15 1 73 . 17 LYS H H 7.00 0.01 1 74 . 17 LYS HA H 4.14 0.01 1 75 . 17 LYS N N 120.3 0.15 1 76 . 18 THR H H 8.34 0.01 1 77 . 18 THR HA H 4.25 0.01 1 78 . 18 THR HB H 4.02 0.01 1 79 . 18 THR N N 116.2 0.15 1 80 . 19 LEU H H 7.94 0.01 1 81 . 19 LEU HA H 3.89 0.01 1 82 . 19 LEU HB2 H 2.02 0.01 2 83 . 19 LEU HB3 H 1.46 0.01 2 84 . 19 LEU HG H 1.78 0.01 1 85 . 19 LEU N N 118.2 0.15 1 86 . 20 ASN H H 8.19 0.01 1 87 . 20 ASN HA H 4.51 0.01 1 88 . 20 ASN HB2 H 3.02 0.01 2 89 . 20 ASN HB3 H 2.86 0.01 2 90 . 20 ASN N N 119.4 0.15 1 91 . 21 LEU H H 8.18 0.01 1 92 . 21 LEU HA H 4.30 0.01 1 93 . 21 LEU HB2 H 2.17 0.01 1 94 . 21 LEU HB3 H 2.17 0.01 1 95 . 21 LEU HD1 H 1.10 0.01 2 96 . 21 LEU N N 122.0 0.15 1 97 . 22 ILE H H 8.65 0.01 1 98 . 22 ILE HA H 3.55 0.01 1 99 . 22 ILE HB H 1.72 0.01 1 100 . 22 ILE HG13 H -0.85 0.01 1 101 . 22 ILE HG2 H 0.70 0.01 1 102 . 22 ILE HD1 H 0.30 0.01 1 103 . 22 ILE N N 121.2 0.15 1 104 . 23 ALA H H 7.63 0.01 1 105 . 23 ALA HA H 4.20 0.01 1 106 . 23 ALA HB H 1.59 0.01 1 107 . 23 ALA N N 121.7 0.15 1 108 . 24 SER H H 7.96 0.01 1 109 . 24 SER HA H 4.27 0.01 4 110 . 24 SER HB2 H 4.40 0.01 4 111 . 24 SER HB3 H 3.75 0.01 4 112 . 24 SER N N 111.3 0.15 1 113 . 25 LYS H H 7.93 0.01 1 114 . 25 LYS HA H 3.94 0.01 1 115 . 25 LYS HB2 H 1.96 0.01 2 116 . 25 LYS HB3 H 1.73 0.01 2 117 . 25 LYS N N 120.6 0.15 1 118 . 26 GLY H H 8.52 0.01 1 119 . 26 GLY HA2 H 3.59 0.01 2 120 . 26 GLY HA3 H 1.67 0.01 2 121 . 26 GLY N N 108.6 0.15 1 122 . 27 PRO HA H 4.44 0.01 1 123 . 27 PRO HB3 H 1.96 0.01 2 124 . 28 PHE H H 8.99 0.01 1 125 . 28 PHE HA H 5.13 0.01 1 126 . 28 PHE HB2 H 3.79 0.01 2 127 . 28 PHE HB3 H 2.99 0.01 2 128 . 28 PHE N N 120.4 0.15 1 129 . 30 TYR H H 7.61 0.01 1 130 . 30 TYR HA H 4.96 0.01 1 131 . 30 TYR HB2 H 3.44 0.01 2 132 . 30 TYR HB3 H 2.72 0.01 2 133 . 30 TYR N N 115.3 0.15 1 134 . 31 SER H H 9.27 0.01 1 135 . 31 SER HA H 4.27 0.01 1 136 . 31 SER HB2 H 4.00 0.01 2 137 . 31 SER HB3 H 4.08 0.01 2 138 . 31 SER N N 124.5 0.15 1 139 . 32 GLN H H 8.15 0.01 1 140 . 32 GLN HA H 4.15 0.01 1 141 . 32 GLN HB2 H 2.20 0.01 2 142 . 32 GLN HB3 H 1.62 0.01 2 143 . 32 GLN HG2 H 2.53 0.01 2 144 . 32 GLN HG3 H 2.40 0.01 2 145 . 32 GLN N N 117.0 0.15 1 146 . 33 ASP H H 7.51 0.01 1 147 . 33 ASP HA H 4.54 0.01 1 148 . 33 ASP HB2 H 3.02 0.01 2 149 . 33 ASP HB3 H 1.98 0.01 2 150 . 33 ASP N N 120.0 0.15 1 151 . 34 GLY H H 8.72 0.01 1 152 . 34 GLY HA2 H 3.96 0.01 2 153 . 34 GLY HA3 H 2.59 0.01 2 154 . 34 GLY N N 112.6 0.15 1 155 . 35 VAL H H 7.40 0.01 1 156 . 35 VAL HA H 4.30 0.01 1 157 . 35 VAL HB H 2.38 0.01 1 158 . 35 VAL HG1 H 1.07 0.0 1 159 . 35 VAL HG2 H 1.07 0.01 1 160 . 35 VAL N N 117.6 0.15 1 161 . 36 VAL H H 8.15 0.01 1 162 . 36 VAL HA H 3.63 0.01 1 163 . 36 VAL HB H 1.76 0.01 1 164 . 36 VAL HG1 H 0.77 0.01 2 165 . 36 VAL HG2 H 0.16 0.01 2 166 . 36 VAL N N 121.8 0.15 1 167 . 37 PHE H H 8.06 0.01 1 168 . 37 PHE HA H 4.82 0.01 1 169 . 37 PHE HB2 H 2.65 0.01 1 170 . 37 PHE HB3 H 2.65 0.01 1 171 . 37 PHE N N 128.6 0.15 1 172 . 38 GLN H H 8.81 0.01 1 173 . 38 GLN HA H 3.72 0.01 1 174 . 38 GLN HB2 H 2.02 0.01 2 175 . 38 GLN HB3 H 1.17 0.01 2 176 . 38 GLN HG2 H 2.40 0.01 2 177 . 38 GLN HG3 H 2.23 0.01 2 178 . 38 GLN N N 126.2 0.15 1 179 . 39 ASN H H 5.51 0.01 1 180 . 39 ASN HA H 3.76 0.01 1 181 . 39 ASN HB2 H 3.35 0.01 2 182 . 39 ASN HB3 H 1.59 0.01 2 183 . 39 ASN N N 113.8 0.15 1 184 . 40 ARG H H 8.32 0.01 1 185 . 40 ARG HA H 3.86 0.01 1 186 . 40 ARG HB2 H 1.73 0.01 2 187 . 40 ARG HB3 H 1.70 0.01 2 188 . 40 ARG HG2 H 1.54 0.01 1 189 . 40 ARG HG3 H 1.54 0.01 1 190 . 40 ARG HD2 H 3.13 0.01 1 191 . 40 ARG HD3 H 3.13 0.01 1 192 . 40 ARG HE H 7.11 0.01 1 193 . 40 ARG N N 118.0 0.15 1 194 . 41 LYS H H 8.22 0.01 1 195 . 41 LYS HA H 4.35 0.01 1 196 . 41 LYS HB2 H 2.05 0.01 2 197 . 41 LYS HB3 H 1.77 0.01 2 198 . 41 LYS HG2 H 1.37 0.01 1 199 . 41 LYS HG3 H 1.37 0.01 1 200 . 41 LYS N N 116.7 0.15 1 201 . 42 SER H H 7.88 0.01 1 202 . 42 SER HA H 4.06 0.01 1 203 . 42 SER HB2 H 3.90 0.01 2 204 . 42 SER HB3 H 3.73 0.01 2 205 . 42 SER N N 111.0 0.15 1 206 . 43 VAL H H 7.67 0.01 1 207 . 43 VAL HA H 3.62 0.01 1 208 . 43 VAL HB H 1.88 0.01 1 209 . 43 VAL HG1 H 1.06 0.01 1 210 . 43 VAL HG2 H 1.06 0.01 1 211 . 43 VAL N N 117.4 0.15 1 212 . 44 LEU H H 7.77 0.01 1 213 . 44 LEU HA H 4.15 0.01 1 214 . 44 LEU HB2 H 0.74 0.01 2 215 . 44 LEU HB3 H 0.57 0.01 2 216 . 44 LEU HG H 0.22 0.01 1 217 . 44 LEU HD1 H -0.76 0.01 1 218 . 44 LEU HD2 H -0.76 0.01 1 219 . 44 LEU N N 118.3 0.15 1 220 . 46 THR H H 8.61 0.01 1 221 . 46 THR HA H 3.91 0.01 1 222 . 46 THR HB H 3.91 0.01 1 223 . 46 THR HG2 H 1.17 0.01 1 224 . 46 THR N N 122.2 0.15 1 225 . 47 GLN H H 8.74 0.01 1 226 . 47 GLN HA H 4.74 0.01 1 227 . 47 GLN HB2 H 0.87 0.01 1 228 . 47 GLN HB3 H 0.87 0.01 1 229 . 47 GLN N N 126.1 0.15 1 230 . 48 SER H H 8.88 0.01 1 231 . 48 SER HA H 4.30 0.01 1 232 . 48 SER HB2 H 4.01 0.01 2 233 . 48 SER HB3 H 3.91 0.01 2 234 . 48 SER N N 116.9 0.15 1 235 . 49 TYR H H 8.81 0.01 1 236 . 49 TYR HA H 4.10 0.01 1 237 . 49 TYR HB2 H 3.17 0.01 2 238 . 49 TYR HB3 H 2.91 0.01 2 239 . 49 TYR N N 123.8 0.15 1 240 . 50 GLY H H 8.05 0.01 1 241 . 50 GLY HA2 H 4.33 0.01 2 242 . 50 GLY HA3 H 2.97 0.01 2 243 . 50 GLY N N 117.4 0.15 1 244 . 51 TYR H H 7.81 0.01 1 245 . 51 TYR HA H 3.73 0.01 1 246 . 51 TYR HB2 H 2.29 0.01 2 247 . 51 TYR HB3 H 3.07 0.01 2 248 . 51 TYR N N 121.9 0.15 1 249 . 52 TYR H H 8.38 0.01 1 250 . 52 TYR HA H 6.30 0.01 1 251 . 52 TYR HB2 H 3.46 0.01 2 252 . 52 TYR HB3 H 3.11 0.01 2 253 . 52 TYR N N 113.1 0.15 1 254 . 53 HIS H H 8.68 0.01 1 255 . 53 HIS HA H 5.25 0.01 1 256 . 53 HIS HB2 H 3.03 0.01 2 257 . 53 HIS HB3 H 2.57 0.01 2 258 . 53 HIS N N 116.8 0.15 1 259 . 54 GLU H H 8.52 0.01 1 260 . 54 GLU HA H 5.50 0.01 1 261 . 54 GLU HB2 H 1.96 0.01 1 262 . 54 GLU HB3 H 1.96 0.01 1 263 . 54 GLU HG2 H 2.14 0.01 2 264 . 54 GLU HG3 H 2.06 0.01 2 265 . 54 GLU N N 118.6 0.15 1 266 . 55 TYR H H 9.11 0.01 1 267 . 55 TYR HA H 4.54 0.01 1 268 . 55 TYR HB2 H 2.88 0.01 2 269 . 55 TYR HB3 H 2.60 0.01 2 270 . 55 TYR N N 118.6 0.15 1 271 . 56 THR H H 9.56 0.01 1 272 . 56 THR HA H 3.94 0.01 1 273 . 56 THR HB H 4.41 0.01 1 274 . 56 THR HG2 H 1.16 0.01 1 275 . 56 THR N N 120.6 0.15 1 276 . 57 VAL H H 7.58 0.01 1 277 . 57 VAL HA H 4.28 0.01 1 278 . 57 VAL HB H 1.85 0.01 1 279 . 57 VAL HG1 H 1.14 0.01 2 280 . 57 VAL HG2 H 0.92 0.01 2 281 . 57 VAL N N 128.4 0.15 1 282 . 58 ILE H H 8.96 0.01 1 283 . 58 ILE HA H 3.95 0.01 1 284 . 58 ILE HB H 1.86 0.01 1 285 . 58 ILE HG2 H 0.91 0.01 1 286 . 58 ILE N N 129.7 0.15 1 287 . 59 THR H H 8.87 0.01 1 288 . 59 THR HA H 4.63 0.01 1 289 . 59 THR HB H 4.07 0.01 1 290 . 59 THR HG2 H 1.19 0.01 1 291 . 59 THR N N 123.2 0.15 1 292 . 61 GLY H H 8.81 0.01 1 293 . 61 GLY HA2 H 4.23 0.01 2 294 . 61 GLY HA3 H 3.71 0.01 2 295 . 61 GLY N N 112.3 0.15 1 296 . 62 ALA H H 7.75 0.01 1 297 . 62 ALA HA H 4.50 0.01 1 298 . 62 ALA HB H 1.54 0.01 1 299 . 62 ALA N N 122.6 0.15 1 300 . 63 ARG H H 8.92 0.01 1 301 . 63 ARG HA H 4.47 0.01 1 302 . 63 ARG HB2 H 2.11 0.01 2 303 . 63 ARG HB3 H 1.85 0.01 2 304 . 63 ARG HG2 H 1.75 0.01 1 305 . 63 ARG HG3 H 1.75 0.01 1 306 . 63 ARG HD2 H 3.28 0.01 1 307 . 63 ARG HD3 H 3.28 0.01 1 308 . 63 ARG HE H 7.21 0.01 1 309 . 63 ARG N N 120.3 0.15 1 310 . 64 THR H H 7.35 0.01 1 311 . 64 THR HA H 4.71 0.01 1 312 . 64 THR HB H 4.61 0.01 1 313 . 64 THR HG2 H 1.22 0.01 1 314 . 64 THR N N 108.8 0.15 1 315 . 65 ARG H H 8.38 0.01 1 316 . 65 ARG HA H 3.70 0.01 1 317 . 65 ARG HB2 H 1.61 0.01 2 318 . 65 ARG HB3 H 1.49 0.01 2 319 . 65 ARG HG2 H 1.04 0.01 2 320 . 65 ARG HG3 H 0.59 0.01 2 321 . 65 ARG HD2 H 2.84 0.01 2 322 . 65 ARG HD3 H 2.69 0.01 2 323 . 65 ARG HE H 6.66 0.01 1 324 . 65 ARG N N 116.6 0.15 1 325 . 66 GLY H H 8.35 0.01 1 326 . 66 GLY HA2 H 3.93 0.01 1 327 . 66 GLY HA3 H 3.93 0.01 1 328 . 66 GLY N N 107.0 0.15 1 329 . 67 THR H H 9.22 0.01 1 330 . 67 THR HA H 4.06 0.01 1 331 . 67 THR HB H 4.29 0.01 1 332 . 67 THR HG2 H 1.01 0.01 1 333 . 67 THR N N 111.4 0.15 1 334 . 68 ARG H H 8.50 0.01 1 335 . 68 ARG HA H 5.37 0.01 1 336 . 68 ARG HB2 H 2.30 0.01 1 337 . 68 ARG HB3 H 2.30 0.01 1 338 . 68 ARG HG2 H 1.77 0.01 2 339 . 68 ARG HG3 H 1.66 0.01 2 340 . 68 ARG N N 121.5 0.15 1 341 . 69 ARG H H 9.18 0.01 1 342 . 69 ARG HA H 5.23 0.01 1 343 . 69 ARG HB2 H 1.63 0.01 1 344 . 69 ARG HB3 H 1.41 0.01 1 345 . 69 ARG N N 123.3 0.15 1 346 . 70 ILE H H 8.91 0.01 1 347 . 70 ILE HA H 5.37 0.01 1 348 . 70 ILE HB H 1.53 0.01 1 349 . 70 ILE HG12 H 1.31 0.01 2 350 . 70 ILE HG13 H 0.88 0.01 4 351 . 70 ILE HG2 H 0.88 0.01 4 352 . 70 ILE HD1 H 1.85 0.01 1 353 . 70 ILE N N 118.3 0.15 1 354 . 71 ILE H H 9.52 0.01 1 355 . 71 ILE HA H 5.64 0.01 1 356 . 71 ILE HB H 1.74 0.01 1 357 . 71 ILE HG12 H 0.71 0.01 4 358 . 71 ILE HG13 H 0.71 0.01 4 359 . 71 ILE HG2 H 0.71 0.01 4 360 . 71 ILE HD1 H 0.51 0.01 1 361 . 71 ILE N N 128.8 0.15 1 362 . 72 THR H H 9.79 0.01 1 363 . 72 THR HA H 5.39 0.01 1 364 . 72 THR HB H 4.69 0.01 1 365 . 72 THR HG2 H 1.16 0.01 1 366 . 72 THR N N 117.8 0.15 1 367 . 73 GLY H H 8.94 0.01 1 368 . 73 GLY HA2 H 4.94 0.01 2 369 . 73 GLY HA3 H 3.79 0.01 2 370 . 73 GLY N N 107.6 0.15 1 371 . 74 LYS H H 5.11 0.01 1 372 . 74 LYS HA H 4.06 0.01 1 373 . 74 LYS HB2 H 1.10 0.01 1 374 . 74 LYS HB3 H 1.10 0.01 1 375 . 74 LYS N N 114.9 0.15 1 376 . 75 ALA H H 7.90 0.01 1 377 . 75 ALA HA H 4.49 0.01 1 378 . 75 ALA HB H 1.54 0.01 1 379 . 75 ALA N N 120.0 0.15 1 380 . 76 THR H H 8.33 0.01 1 381 . 76 THR HA H 3.93 0.01 1 382 . 76 THR HB H 4.02 0.01 1 383 . 76 THR HG2 H 1.26 0.01 1 384 . 76 THR N N 116.7 0.15 1 385 . 77 GLN H H 9.12 0.01 1 386 . 77 GLN HA H 3.87 0.01 1 387 . 77 GLN HB2 H 2.16 0.01 1 388 . 77 GLN HB3 H 2.16 0.01 1 389 . 77 GLN HG2 H 2.36 0.01 1 390 . 77 GLN HG3 H 2.36 0.01 1 391 . 77 GLN N N 119.5 0.15 1 392 . 78 GLU H H 7.78 0.01 1 393 . 78 GLU HA H 4.03 0.01 1 394 . 78 GLU HB2 H 1.51 0.01 1 395 . 78 GLU HB3 H 1.51 0.01 1 396 . 78 GLU HG2 H 2.21 0.01 1 397 . 78 GLU HG3 H 2.21 0.01 1 398 . 78 GLU N N 122.5 0.15 1 399 . 79 ASP H H 7.03 0.01 1 400 . 79 ASP HA H 5.52 0.01 1 401 . 79 ASP HB2 H 2.96 0.01 2 402 . 79 ASP HB3 H 2.23 0.01 2 403 . 79 ASP N N 123.9 0.15 1 404 . 80 TYR H H 9.93 0.01 1 405 . 80 TYR HA H 5.62 0.01 1 406 . 80 TYR HB2 H 2.96 0.01 2 407 . 80 TYR HB3 H 2.79 0.01 2 408 . 80 TYR N N 120.0 0.15 1 409 . 81 TYR H H 9.67 0.01 1 410 . 81 TYR HA H 5.52 0.01 1 411 . 81 TYR HB2 H 2.85 0.01 2 412 . 81 TYR HB3 H 2.65 0.01 2 413 . 81 TYR N N 121.9 0.15 1 414 . 82 THR H H 7.93 0.01 1 415 . 82 THR HA H 4.46 0.01 1 416 . 82 THR HB H 3.14 0.01 1 417 . 82 THR HG2 H 0.65 0.01 1 418 . 82 THR N N 122.2 0.15 1 419 . 83 GLY H H 8.95 0.01 1 420 . 83 GLY HA2 H 4.31 0.01 2 421 . 83 GLY HA3 H 3.55 0.01 2 422 . 83 GLY N N 113.5 0.15 1 423 . 84 ASP H H 8.29 0.01 1 424 . 84 ASP HA H 4.72 0.01 1 425 . 84 ASP HB2 H 2.94 0.01 2 426 . 84 ASP HB3 H 2.31 0.01 2 427 . 84 ASP N N 122.5 0.15 1 428 . 85 HIS H H 8.97 0.01 1 429 . 85 HIS HA H 3.02 0.01 1 430 . 85 HIS HB2 H 3.78 0.01 2 431 . 85 HIS HB3 H 2.30 0.01 2 432 . 85 HIS N N 118.9 0.15 1 433 . 86 TYR H H 7.32 0.01 1 434 . 86 TYR HA H 3.32 0.01 1 435 . 86 TYR HB2 H 3.41 0.01 2 436 . 86 TYR HB3 H 3.50 0.01 2 437 . 86 TYR N N 106.7 0.15 1 438 . 87 ALA H H 7.17 0.01 1 439 . 87 ALA HA H 4.23 0.01 1 440 . 87 ALA HB H 1.37 0.01 1 441 . 87 ALA N N 123.5 0.15 1 442 . 88 THR H H 9.55 0.01 1 443 . 88 THR HA H 4.60 0.01 1 444 . 88 THR HB H 4.04 0.01 1 445 . 88 THR HG2 H 1.16 0.01 1 446 . 88 THR N N 111.9 0.15 1 447 . 89 PHE H H 8.68 0.01 1 448 . 89 PHE HA H 5.57 0.01 1 449 . 89 PHE HB2 H 2.75 0.01 2 450 . 89 PHE HB3 H 2.57 0.01 2 451 . 89 PHE N N 117.1 0.15 1 452 . 90 SER H H 8.98 0.01 1 453 . 90 SER HA H 5.09 0.01 1 454 . 90 SER HB2 H 3.78 0.01 2 455 . 90 SER HB3 H 3.51 0.01 2 456 . 90 SER N N 114.4 0.15 1 457 . 91 LEU H H 8.79 0.01 1 458 . 91 LEU HA H 4.56 0.01 1 459 . 91 LEU HB2 H 1.98 0.01 1 460 . 91 LEU HB3 H 1.98 0.01 1 461 . 91 LEU HG H 1.56 0.01 1 462 . 91 LEU HD2 H 0.78 0.01 2 463 . 91 LEU N N 128.2 0.15 1 464 . 92 ILE H H 8.77 0.01 1 465 . 92 ILE HA H 4.41 0.01 1 466 . 92 ILE HB H 1.82 0.01 1 467 . 92 ILE HG2 H 0.71 0.01 1 468 . 92 ILE N N 125.7 0.01 1 469 . 93 ASP H H 9.35 0.01 1 470 . 93 ASP HA H 4.96 0.01 1 471 . 93 ASP HB2 H 3.05 0.01 2 472 . 93 ASP HB3 H 2.29 0.01 2 473 . 93 ASP N N 129.5 0.15 1 474 . 94 GLN H H 9.42 0.01 1 475 . 94 GLN HA H 4.27 0.01 1 476 . 94 GLN HB2 H 1.95 0.01 2 477 . 94 GLN HB3 H 1.85 0.01 2 478 . 94 GLN HG2 H 2.64 0.01 2 479 . 94 GLN HG3 H 2.53 0.01 2 480 . 94 GLN N N 123.3 0.15 1 481 . 95 THR H H 9.05 0.01 1 482 . 95 THR HA H 4.49 0.01 4 483 . 95 THR HB H 4.49 0.01 4 484 . 95 THR HG2 H 1.22 0.01 1 485 . 95 THR N N 110.1 0.15 1 486 . 96 CYS H H 7.37 0.01 1 487 . 96 CYS HA H 4.89 0.01 1 488 . 96 CYS HB2 H 3.46 0.01 1 489 . 96 CYS HB3 H 3.46 0.01 1 490 . 96 CYS N N 120.1 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 111 '110,109' '351,351,351,350' '359,359,359,358,357' '483,482' stop_ save_