data_27041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N and partial sidechain 1H and 13C Chemical Shift ; _BMRB_accession_number 27041 _BMRB_flat_file_name bmr27041.str _Entry_type original _Submission_date 2017-03-05 _Accession_date 2017-03-05 _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 Forcada-Nadal Alicia . . 2 Palomino-Schaetzlein Martina . . 3 Neira 'Jose Luis' . . 4 Pineda-Lucena Antonio . . 5 Rubio Vicente . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 439 "13C chemical shifts" 170 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-15 update BMRB 'update entry citation' 2017-06-06 original author 'original release' stop_ _Original_release_date 2017-03-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The PipX protein, when not bound to its targets, has its signalling C-terminal helix in a flexed conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28581722 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Forcada-Nadal Alicia . . 2 Palomino-Schaetzlein Martina . . 3 Neira 'Jose Luis' . . 4 Pineda-Lucena Antonio . . 5 Rubio Vicente . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3211 _Page_last 3224 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PipX monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PipX monomer' $PipX 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_PipX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PipX _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MASENYLNHPTFGLLYQICS FGDSKELFATLYAQRLFFLV AFDARGTRFEPIGRNEARML VDNRLRQLRRDASLQEYNQL QQVFKQTFL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 GLU 5 ASN 6 TYR 7 LEU 8 ASN 9 HIS 10 PRO 11 THR 12 PHE 13 GLY 14 LEU 15 LEU 16 TYR 17 GLN 18 ILE 19 CYS 20 SER 21 PHE 22 GLY 23 ASP 24 SER 25 LYS 26 GLU 27 LEU 28 PHE 29 ALA 30 THR 31 LEU 32 TYR 33 ALA 34 GLN 35 ARG 36 LEU 37 PHE 38 PHE 39 LEU 40 VAL 41 ALA 42 PHE 43 ASP 44 ALA 45 ARG 46 GLY 47 THR 48 ARG 49 PHE 50 GLU 51 PRO 52 ILE 53 GLY 54 ARG 55 ASN 56 GLU 57 ALA 58 ARG 59 MET 60 LEU 61 VAL 62 ASP 63 ASN 64 ARG 65 LEU 66 ARG 67 GLN 68 LEU 69 ARG 70 ARG 71 ASP 72 ALA 73 SER 74 LEU 75 GLN 76 GLU 77 TYR 78 ASN 79 GLN 80 LEU 81 GLN 82 GLN 83 VAL 84 PHE 85 LYS 86 GLN 87 THR 88 PHE 89 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PipX 'Synechococcus elongatus' 32046 Bacteria . Synechococcus elongatus PCC7942 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 $PipX 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' pTrc99A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labelled PipX in H2O, pH = 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PipX 200 mM '[U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N and 13C labelled PipX in H2O, pH = 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PipX 200 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '15N and 13C labelled PipX in D2O, pH = 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PipX 200 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'PipX in H2O, pH = 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PipX 200 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'PipX in D2O, pH = 6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PipX 200 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_5 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6 . pH pressure 1 . atm temperature 290 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_5 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PipX monomer' _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 3 3 SER CA C 58.40 0.01 1 2 3 3 SER CB C 63.40 0.01 1 3 4 4 GLU H H 8.08 0.01 1 4 4 4 GLU HA H 4.52 0.01 1 5 4 4 GLU HB2 H 2.03 0.01 2 6 4 4 GLU HB3 H 1.79 0.01 2 7 4 4 GLU CA C 56.30 0.01 1 8 4 4 GLU CB C 29.50 0.01 1 9 4 4 GLU N N 121.68 0.01 1 10 5 5 ASN H H 7.94 0.01 1 11 5 5 ASN HA H 4.39 0.01 1 12 5 5 ASN HB2 H 2.66 0.01 2 13 5 5 ASN HB3 H 2.83 0.01 2 14 5 5 ASN CA C 53.10 0.01 1 15 5 5 ASN CB C 39.20 0.01 1 16 5 5 ASN N N 118.58 0.01 1 17 6 6 TYR H H 7.83 0.01 1 18 6 6 TYR HA H 3.96 0.01 1 19 6 6 TYR HB2 H 2.63 0.01 2 20 6 6 TYR HB3 H 2.79 0.01 2 21 6 6 TYR HD1 H 7.45 0.01 1 22 6 6 TYR HE1 H 6.77 0.01 1 23 6 6 TYR CA C 56.20 0.01 1 24 6 6 TYR CB C 40.70 0.01 1 25 6 6 TYR N N 118.80 0.01 1 26 7 7 LEU H H 8.48 0.01 1 27 7 7 LEU HA H 4.43 0.01 1 28 7 7 LEU HB2 H 1.76 0.01 2 29 7 7 LEU HB3 H 1.99 0.01 2 30 7 7 LEU HG H 1.47 0.01 1 31 7 7 LEU HD1 H 0.71 0.01 2 32 7 7 LEU HD2 H 1.12 0.01 2 33 7 7 LEU CA C 53.80 0.01 1 34 7 7 LEU CB C 46.60 0.01 1 35 7 7 LEU N N 121.60 0.01 1 36 8 8 ASN H H 8.70 0.01 1 37 8 8 ASN HB2 H 2.25 0.01 2 38 8 8 ASN HB3 H 2.43 0.01 2 39 8 8 ASN CA C 52.80 0.01 1 40 8 8 ASN CB C 39.60 0.01 1 41 8 8 ASN N N 121.80 0.01 1 42 9 9 HIS H H 8.67 0.01 1 43 9 9 HIS HB2 H 2.98 0.01 2 44 9 9 HIS HB3 H 3.91 0.01 2 45 9 9 HIS HD1 H 6.97 0.01 1 46 9 9 HIS CA C 54.60 0.01 1 47 9 9 HIS CB C 31.70 0.01 1 48 9 9 HIS N N 129.12 0.01 1 49 10 10 PRO HA H 5.00 0.01 1 50 10 10 PRO HB2 H 1.54 0.01 2 51 10 10 PRO HB3 H 1.79 0.01 2 52 10 10 PRO HG2 H 1.48 0.01 2 53 10 10 PRO HG3 H 2.57 0.01 2 54 10 10 PRO HD2 H 3.83 0.01 2 55 10 10 PRO HD3 H 3.99 0.01 2 56 10 10 PRO CA C 65.00 0.01 1 57 10 10 PRO CB C 32.20 0.01 1 58 11 11 THR H H 9.49 0.01 1 59 11 11 THR HA H 4.03 0.01 1 60 11 11 THR HB H 3.79 0.01 1 61 11 11 THR HG2 H 0.32 0.01 1 62 11 11 THR CA C 63.70 0.01 1 63 11 11 THR CB C 69.80 0.01 1 64 11 11 THR N N 113.93 0.01 1 65 12 12 PHE H H 7.81 0.01 1 66 12 12 PHE HA H 4.27 0.01 1 67 12 12 PHE HB2 H 3.06 0.01 2 68 12 12 PHE HB3 H 3.13 0.01 2 69 12 12 PHE HD1 H 7.38 0.01 1 70 12 12 PHE HE1 H 6.59 0.01 4 71 12 12 PHE HZ H 7.07 0.01 4 72 12 12 PHE CA C 59.00 0.01 1 73 12 12 PHE CB C 39.50 0.01 1 74 12 12 PHE N N 119.78 0.01 1 75 13 13 GLY H H 8.07 0.01 1 76 13 13 GLY HA2 H 3.96 0.01 2 77 13 13 GLY HA3 H 4.18 0.01 2 78 13 13 GLY CA C 44.80 0.01 1 79 13 13 GLY N N 109.29 0.01 1 80 14 14 LEU H H 8.08 0.01 1 81 14 14 LEU HA H 4.27 0.01 1 82 14 14 LEU HB2 H 1.46 0.01 2 83 14 14 LEU HB3 H 2.13 0.01 2 84 14 14 LEU HG H 1.30 0.01 1 85 14 14 LEU HD1 H 0.53 0.01 2 86 14 14 LEU HD2 H 0.68 0.01 2 87 14 14 LEU CA C 56.70 0.01 1 88 14 14 LEU CB C 43.00 0.01 1 89 14 14 LEU N N 121.52 0.01 1 90 15 15 LEU H H 9.24 0.01 1 91 15 15 LEU HA H 5.25 0.01 1 92 15 15 LEU HB2 H 1.62 0.01 2 93 15 15 LEU HB3 H 2.05 0.01 2 94 15 15 LEU HG H 1.49 0.01 1 95 15 15 LEU HD1 H 0.61 0.01 2 96 15 15 LEU HD2 H 0.75 0.01 2 97 15 15 LEU CA C 52.50 0.01 1 98 15 15 LEU CB C 46.50 0.01 1 99 15 15 LEU N N 123.28 0.01 1 100 16 16 TYR H H 9.48 0.01 1 101 16 16 TYR HA H 5.46 0.01 1 102 16 16 TYR HB2 H 2.88 0.01 2 103 16 16 TYR HB3 H 2.90 0.01 2 104 16 16 TYR HD1 H 7.01 0.01 1 105 16 16 TYR HE1 H 6.59 0.01 1 106 16 16 TYR CA C 54.60 0.01 1 107 16 16 TYR CB C 42.40 0.01 1 108 16 16 TYR N N 117.66 0.01 1 109 17 17 GLN H H 8.18 0.01 1 110 17 17 GLN HA H 4.16 0.01 1 111 17 17 GLN HB2 H 2.10 0.01 2 112 17 17 GLN HB3 H 2.48 0.01 2 113 17 17 GLN HG2 H 2.53 0.01 2 114 17 17 GLN HG3 H 2.89 0.01 2 115 17 17 GLN CA C 56.80 0.01 1 116 17 17 GLN CB C 30.10 0.01 1 117 17 17 GLN N N 123.50 0.01 1 118 18 18 ILE H H 8.97 0.01 1 119 18 18 ILE HA H 3.84 0.01 1 120 18 18 ILE HB H 2.36 0.01 1 121 18 18 ILE HG12 H 1.39 0.01 2 122 18 18 ILE HG13 H 1.63 0.01 2 123 18 18 ILE HG2 H 0.45 0.01 1 124 18 18 ILE HD1 H 0.90 0.01 1 125 18 18 ILE CA C 61.50 0.01 1 126 18 18 ILE CB C 37.60 0.01 1 127 18 18 ILE N N 125.53 0.01 1 128 19 19 CYS H H 7.11 0.01 1 129 19 19 CYS HA H 4.25 0.01 1 130 19 19 CYS HB2 H 3.30 0.01 2 131 19 19 CYS HB3 H 3.55 0.01 2 132 19 19 CYS CA C 56.40 0.01 1 133 19 19 CYS CB C 30.30 0.01 1 134 19 19 CYS N N 108.02 0.01 1 135 20 20 SER H H 8.39 0.01 1 136 20 20 SER HA H 4.48 0.01 1 137 20 20 SER HB2 H 3.72 0.01 1 138 20 20 SER CA C 56.60 0.01 1 139 20 20 SER CB C 64.90 0.01 1 140 20 20 SER N N 114.84 0.01 1 141 21 21 PHE H H 8.26 0.01 1 142 21 21 PHE HA H 4.57 0.01 1 143 21 21 PHE HB2 H 3.20 0.01 2 144 21 21 PHE HB3 H 3.66 0.01 2 145 21 21 PHE HD1 H 6.99 0.01 4 146 21 21 PHE HE1 H 6.44 0.01 1 147 21 21 PHE HZ H 6.97 0.01 4 148 21 21 PHE CA C 57.50 0.01 1 149 21 21 PHE CB C 40.40 0.01 1 150 21 21 PHE N N 119.01 0.01 1 151 22 22 GLY H H 8.66 0.01 1 152 22 22 GLY HA2 H 3.73 0.01 2 153 22 22 GLY HA3 H 3.78 0.01 2 154 22 22 GLY CA C 45.60 0.01 1 155 22 22 GLY N N 109.00 0.01 1 156 23 23 ASP H H 8.15 0.01 1 157 23 23 ASP HA H 4.43 0.01 1 158 23 23 ASP HB2 H 2.47 0.01 2 159 23 23 ASP HB3 H 2.72 0.01 2 160 23 23 ASP CA C 53.70 0.01 1 161 23 23 ASP CB C 40.20 0.01 1 162 23 23 ASP N N 119.20 0.01 1 163 24 24 SER H H 8.20 0.01 1 164 24 24 SER HA H 4.12 0.01 1 165 24 24 SER HB2 H 3.97 0.01 1 166 24 24 SER CA C 60.60 0.01 1 167 24 24 SER CB C 62.4 0.01 1 168 24 24 SER N N 110.90 0.01 1 169 25 25 LYS H H 7.85 0.01 1 170 25 25 LYS HA H 5.10 0.01 1 171 25 25 LYS HB2 H 1.70 0.01 1 172 25 25 LYS HG2 H 1.31 0.01 1 173 25 25 LYS CA C 56.00 0.01 1 174 25 25 LYS CB C 34.80 0.01 1 175 25 25 LYS N N 120.40 0.01 1 176 26 26 GLU H H 9.01 0.01 1 177 26 26 GLU HB2 H 1.94 0.01 2 178 26 26 GLU HB3 H 2.27 0.01 2 179 26 26 GLU HG2 H 2.47 0.01 2 180 26 26 GLU HG3 H 2.64 0.01 2 181 26 26 GLU CA C 55.40 0.01 1 182 26 26 GLU CB C 34.70 0.01 1 183 26 26 GLU N N 119.30 0.01 1 184 27 27 LEU H H 8.67 0.01 1 185 27 27 LEU HA H 5.43 0.01 1 186 27 27 LEU HB2 H 1.51 0.01 2 187 27 27 LEU HB3 H 1.92 0.01 2 188 27 27 LEU HG H 1.27 0.01 1 189 27 27 LEU HD1 H 0.18 0.01 2 190 27 27 LEU HD2 H 1.07 0.01 2 191 27 27 LEU CA C 54.00 0.01 1 192 27 27 LEU CB C 45.10 0.01 1 193 27 27 LEU N N 122.70 0.01 1 194 28 28 PHE H H 9.65 0.01 1 195 28 28 PHE HA H 5.19 0.01 1 196 28 28 PHE HB2 H 3.40 0.01 1 197 28 28 PHE HD1 H 6.86 0.01 1 198 28 28 PHE HE1 H 7.01 0.01 1 199 28 28 PHE HZ H 6.02 0.01 1 200 28 28 PHE CA C 56.40 0.01 1 201 28 28 PHE CB C 45.50 0.01 1 202 28 28 PHE N N 129.26 0.01 1 203 29 29 ALA H H 8.54 0.01 1 204 29 29 ALA HA H 5.40 0.01 1 205 29 29 ALA HB H 1.51 0.01 1 206 29 29 ALA CA C 49.70 0.01 1 207 29 29 ALA CB C 23.40 0.01 1 208 29 29 ALA N N 119.98 0.01 1 209 30 30 THR H H 8.14 0.01 1 210 30 30 THR HA H 5.26 0.01 1 211 30 30 THR HB H 3.75 0.01 1 212 30 30 THR HG2 H 1.12 0.01 1 213 30 30 THR CA C 61.30 0.01 1 214 30 30 THR CB C 69.40 0.01 1 215 30 30 THR N N 108.10 0.01 1 216 31 31 LEU H H 8.07 0.01 1 217 31 31 LEU HA H 4.54 0.01 1 218 31 31 LEU HB2 H 1.65 0.01 2 219 31 31 LEU HB3 H 1.98 0.01 2 220 31 31 LEU HG H 1.44 0.01 1 221 31 31 LEU HD1 H 0.34 0.01 2 222 31 31 LEU HD2 H 0.83 0.01 2 223 31 31 LEU CA C 56.50 0.01 1 224 31 31 LEU CB C 43.90 0.01 1 225 31 31 LEU N N 122.59 0.01 1 226 32 32 TYR H H 8.12 0.01 1 227 32 32 TYR HA H 4.58 0.01 1 228 32 32 TYR HB2 H 2.74 0.01 2 229 32 32 TYR HB3 H 2.98 0.01 2 230 32 32 TYR HD1 H 7.06 0.01 1 231 32 32 TYR HE1 H 6.63 0.01 1 232 32 32 TYR CA C 56.10 0.01 1 233 32 32 TYR CB C 40.40 0.01 1 234 32 32 TYR N N 116.50 0.01 1 235 33 33 ALA H H 8.35 0.01 1 236 33 33 ALA HA H 4.00 0.01 1 237 33 33 ALA HB H 1.40 0.01 1 238 33 33 ALA CA C 53.40 0.01 1 239 33 33 ALA CB C 17.70 0.01 1 240 33 33 ALA N N 120.10 0.01 1 241 34 34 GLN H H 7.57 0.01 1 242 34 34 GLN HA H 4.29 0.01 1 243 34 34 GLN HB2 H 2.08 0.01 2 244 34 34 GLN HB3 H 2.24 0.01 2 245 34 34 GLN CA C 56.20 0.01 1 246 34 34 GLN CB C 28.10 0.01 1 247 34 34 GLN N N 120.70 0.01 1 248 35 35 ARG H H 8.31 0.01 1 249 35 35 ARG HA H 3.55 0.01 1 250 35 35 ARG HB2 H 1.77 0.01 2 251 35 35 ARG HB3 H 1.91 0.01 2 252 35 35 ARG HG2 H 1.64 0.01 2 253 35 35 ARG HG3 H 1.69 0.01 2 254 35 35 ARG CA C 56.20 0.01 1 255 35 35 ARG CB C 28.50 0.01 1 256 35 35 ARG N N 125.50 0.01 1 257 36 36 LEU H H 7.87 0.01 1 258 36 36 LEU HA H 4.56 0.01 1 259 36 36 LEU HB2 H 1.98 0.01 2 260 36 36 LEU HB3 H 2.12 0.01 2 261 36 36 LEU HG H 1.50 0.01 1 262 36 36 LEU HD1 H 0.77 0.01 2 263 36 36 LEU HD2 H 0.93 0.01 2 264 36 36 LEU CA C 53.20 0.01 1 265 36 36 LEU CB C 44.60 0.01 1 266 36 36 LEU N N 129.10 0.01 1 267 37 37 PHE H H 8.02 0.01 1 268 37 37 PHE HA H 4.93 0.01 1 269 37 37 PHE HB2 H 2.84 0.01 2 270 37 37 PHE HB3 H 2.92 0.01 2 271 37 37 PHE HD1 H 6.89 0.01 1 272 37 37 PHE HE1 H 6.72 0.01 1 273 37 37 PHE HZ H 7.00 0.01 1 274 37 37 PHE CA C 56.50 0.01 1 275 37 37 PHE CB C 42.40 0.01 1 276 37 37 PHE N N 116.20 0.01 1 277 38 38 PHE H H 9.00 0.01 1 278 38 38 PHE HA H 5.00 0.01 1 279 38 38 PHE HB2 H 2.68 0.01 2 280 38 38 PHE HB3 H 3.13 0.01 2 281 38 38 PHE HD1 H 6.55 0.01 1 282 38 38 PHE HE1 H 6.77 0.01 1 283 38 38 PHE HZ H 7.30 0.01 1 284 38 38 PHE CA C 56.90 0.01 1 285 38 38 PHE CB C 43.90 0.01 1 286 38 38 PHE N N 116.60 0.01 1 287 39 39 LEU H H 9.49 0.01 1 288 39 39 LEU HA H 5.08 0.01 1 289 39 39 LEU HB2 H 1.73 0.01 2 290 39 39 LEU HB3 H 1.97 0.01 2 291 39 39 LEU HG H 1.49 0.01 1 292 39 39 LEU HD1 H 0.45 0.01 2 293 39 39 LEU HD2 H 0.68 0.01 2 294 39 39 LEU CA C 54.20 0.01 1 295 39 39 LEU CB C 43.40 0.01 1 296 39 39 LEU N N 125.40 0.01 1 297 40 40 VAL H H 9.54 0.01 1 298 40 40 VAL HA H 4.50 0.01 1 299 40 40 VAL HB H 1.51 0.01 1 300 40 40 VAL HG1 H -0.47 0.01 2 301 40 40 VAL HG2 H 0.27 0.01 2 302 40 40 VAL CA C 61.30 0.01 1 303 40 40 VAL CB C 33.60 0.01 1 304 40 40 VAL N N 128.20 0.01 1 305 41 41 ALA H H 7.94 0.01 1 306 41 41 ALA HA H 4.48 0.01 1 307 41 41 ALA HB H 1.25 0.01 1 308 41 41 ALA CA C 49.60 0.01 1 309 41 41 ALA CB C 21.70 0.01 1 310 41 41 ALA N N 127.20 0.01 1 311 42 42 PHE H H 8.48 0.01 1 312 42 42 PHE HA H 4.62 0.01 1 313 42 42 PHE HB2 H 3.41 0.01 2 314 42 42 PHE HB3 H 3.61 0.01 2 315 42 42 PHE HD1 H 6.98 0.01 4 316 42 42 PHE HE1 H 6.92 0.01 4 317 42 42 PHE HZ H 6.61 0.01 1 318 42 42 PHE CA C 57.10 0.01 1 319 42 42 PHE CB C 39.20 0.01 1 320 42 42 PHE N N 121.50 0.01 1 321 43 43 ASP H H 7.93 0.01 1 322 43 43 ASP HA H 4.48 0.01 1 323 43 43 ASP HB2 H 2.68 0.01 2 324 43 43 ASP HB3 H 2.82 0.01 2 325 43 43 ASP CA C 53.40 0.01 1 326 43 43 ASP CB C 42.20 0.01 1 327 43 43 ASP N N 122.70 0.01 1 328 44 44 ALA H H 8.50 0.01 1 329 44 44 ALA HA H 4.19 0.01 1 330 44 44 ALA HB H 1.08 0.01 1 331 44 44 ALA CA C 54.80 0.01 1 332 44 44 ALA CB C 18.30 0.01 1 333 44 44 ALA N N 124.10 0.01 1 334 45 45 ARG H H 8.49 0.01 1 335 45 45 ARG HA H 4.10 0.01 1 336 45 45 ARG HB2 H 2.18 0.01 1 337 45 45 ARG HG2 H 1.62 0.01 1 338 45 45 ARG CA C 56.40 0.01 1 339 45 45 ARG CB C 30.10 0.01 1 340 45 45 ARG N N 115.00 0.01 1 341 46 46 GLY H H 7.61 0.01 1 342 46 46 GLY HA2 H 3.78 0.01 2 343 46 46 GLY HA3 H 3.93 0.01 2 344 46 46 GLY CA C 44.70 0.01 1 345 46 46 GLY N N 109.40 0.01 1 346 47 47 THR H H 8.20 0.01 1 347 47 47 THR HA H 4.20 0.01 1 348 47 47 THR HB H 4.05 0.01 1 349 47 47 THR HG2 H 0.05 0.01 1 350 47 47 THR CA C 62.40 0.01 1 351 47 47 THR CB C 69.60 0.01 1 352 47 47 THR N N 119.60 0.01 1 353 48 48 ARG H H 8.38 0.01 1 354 48 48 ARG HA H 4.30 0.01 1 355 48 48 ARG HB2 H 1.83 0.01 2 356 48 48 ARG HB3 H 1.95 0.01 2 357 48 48 ARG HG2 H 1.46 0.01 2 358 48 48 ARG HG3 H 1.72 0.01 2 359 48 48 ARG CA C 54.70 0.01 1 360 48 48 ARG CB C 32.70 0.01 1 361 48 48 ARG N N 126.70 0.01 1 362 49 49 PHE H H 8.69 0.01 1 363 49 49 PHE HA H 4.66 0.01 1 364 49 49 PHE HB2 H 2.89 0.01 1 365 49 49 PHE HD1 H 7.01 0.01 1 366 49 49 PHE HE1 H 6.64 0.01 4 367 49 49 PHE HZ H 6.32 0.01 4 368 49 49 PHE CA C 56.70 0.01 1 369 49 49 PHE CB C 41.30 0.01 1 370 49 49 PHE N N 121.00 0.01 1 371 50 50 GLU H H 9.11 0.01 1 372 50 50 GLU HA H 5.00 0.01 1 373 50 50 GLU HB2 H 1.91 0.01 2 374 50 50 GLU HB3 H 2.06 0.01 2 375 50 50 GLU CA C 53.10 0.01 1 376 50 50 GLU CB C 31.30 0.01 1 377 50 50 GLU N N 125.40 0.01 1 378 51 51 PRO HA H 5.56 0.01 1 379 51 51 PRO HB2 H 1.46 0.01 2 380 51 51 PRO HB3 H 2.01 0.01 2 381 51 51 PRO HG2 H 2.64 0.01 1 382 51 51 PRO HD2 H 3.31 0.01 2 383 51 51 PRO HD3 H 3.96 0.01 2 384 51 51 PRO CA C 63.30 0.01 1 385 51 51 PRO CB C 32.60 0.01 1 386 52 52 ILE H H 7.58 0.01 1 387 52 52 ILE HA H 4.41 0.01 1 388 52 52 ILE HB H 1.93 0.01 1 389 52 52 ILE HG12 H 1.10 0.01 2 390 52 52 ILE HG13 H 1.40 0.01 2 391 52 52 ILE HG2 H 0.87 0.01 1 392 52 52 ILE HD1 H 0.59 0.01 1 393 52 52 ILE CA C 59.40 0.01 1 394 52 52 ILE CB C 41.90 0.01 1 395 52 52 ILE N N 119.60 0.01 1 396 53 53 GLY H H 8.53 0.01 1 397 53 53 GLY HA2 H 3.82 0.01 2 398 53 53 GLY HA3 H 3.89 0.01 2 399 53 53 GLY CA C 45.40 0.01 1 400 53 53 GLY N N 111.90 0.01 1 401 54 54 ARG H H 8.57 0.01 1 402 54 54 ARG HA H 4.39 0.01 1 403 54 54 ARG HB2 H 1.66 0.01 2 404 54 54 ARG HB3 H 1.87 0.01 2 405 54 54 ARG HG2 H 1.56 0.01 1 406 54 54 ARG CA C 55.80 0.01 1 407 54 54 ARG CB C 29.10 0.01 1 408 54 54 ARG N N 121.08 0.01 1 409 55 55 ASN H H 8.30 0.01 1 410 55 55 ASN HA H 4.26 0.01 1 411 55 55 ASN HB2 H 2.70 0.01 2 412 55 55 ASN HB3 H 2.97 0.01 2 413 55 55 ASN CA C 55.20 0.01 1 414 55 55 ASN CB C 32.90 0.01 1 415 55 55 ASN N N 121.60 0.01 1 416 56 56 GLU H H 7.61 0.01 1 417 56 56 GLU HA H 3.72 0.01 1 418 56 56 GLU HB2 H 1.96 0.01 2 419 56 56 GLU HB3 H 2.24 0.01 2 420 56 56 GLU CA C 60.60 0.01 1 421 56 56 GLU CB C 28.40 0.01 1 422 56 56 GLU N N 116.50 0.01 1 423 57 57 ALA H H 8.31 0.01 1 424 57 57 ALA HA H 3.93 0.01 1 425 57 57 ALA HB H 1.47 0.01 1 426 57 57 ALA CA C 55.60 0.01 1 427 57 57 ALA CB C 17.80 0.01 1 428 57 57 ALA N N 122.70 0.01 1 429 58 58 ARG H H 7.86 0.01 1 430 58 58 ARG HA H 3.74 0.01 1 431 58 58 ARG HB2 H 1.89 0.01 2 432 58 58 ARG HB3 H 1.92 0.01 2 433 58 58 ARG HG2 H 1.76 0.01 1 434 58 58 ARG CA C 59.60 0.01 1 435 58 58 ARG CB C 29.60 0.01 1 436 58 58 ARG N N 118.30 0.01 1 437 59 59 MET H H 7.36 0.01 1 438 59 59 MET HA H 3.97 0.01 1 439 59 59 MET HB2 H 1.93 0.01 2 440 59 59 MET HB3 H 2.48 0.01 2 441 59 59 MET HG2 H 2.70 0.01 2 442 59 59 MET HG3 H 2.82 0.01 2 443 59 59 MET CA C 58.50 0.01 1 444 59 59 MET CB C 32.00 0.01 1 445 59 59 MET N N 116.50 0.01 1 446 60 60 LEU H H 7.72 0.01 1 447 60 60 LEU HA H 3.78 0.01 1 448 60 60 LEU HB2 H 1.78 0.01 2 449 60 60 LEU HB3 H 1.96 0.01 2 450 60 60 LEU HG H 1.55 0.01 1 451 60 60 LEU HD1 H 0.77 0.01 2 452 60 60 LEU HD2 H 1.09 0.01 2 453 60 60 LEU CA C 58.40 0.01 1 454 60 60 LEU CB C 42.00 0.01 1 455 60 60 LEU N N 119.60 0.01 1 456 61 61 VAL H H 7.95 0.01 1 457 61 61 VAL HA H 4.09 0.01 1 458 61 61 VAL HB H 2.47 0.01 1 459 61 61 VAL HG1 H 0.95 0.01 2 460 61 61 VAL HG2 H 1.10 0.01 2 461 61 61 VAL CA C 67.20 0.01 1 462 61 61 VAL CB C 30.90 0.01 1 463 61 61 VAL N N 120.30 0.01 1 464 62 62 ASP H H 8.65 0.01 1 465 62 62 ASP HA H 3.73 0.01 1 466 62 62 ASP HB2 H 2.63 0.01 2 467 62 62 ASP HB3 H 2.83 0.01 2 468 62 62 ASP CA C 57.70 0.01 1 469 62 62 ASP CB C 41.70 0.01 1 470 62 62 ASP N N 121.70 0.01 1 471 63 63 ASN H H 8.07 0.01 1 472 63 63 ASN HA H 4.50 0.01 1 473 63 63 ASN HB2 H 2.47 0.01 2 474 63 63 ASN HB3 H 2.70 0.01 2 475 63 63 ASN CA C 56.40 0.01 1 476 63 63 ASN CB C 37.80 0.01 1 477 63 63 ASN N N 116.10 0.01 1 478 64 64 ARG H H 7.75 0.01 1 479 64 64 ARG HA H 3.85 0.01 1 480 64 64 ARG HB2 H 1.93 0.01 2 481 64 64 ARG HB3 H 2.20 0.01 2 482 64 64 ARG HG2 H 1.83 0.01 1 483 64 64 ARG CA C 58.10 0.01 1 484 64 64 ARG CB C 30.10 0.01 1 485 64 64 ARG N N 122.50 0.01 1 486 65 65 LEU H H 7.82 0.01 1 487 65 65 LEU HA H 3.95 0.01 1 488 65 65 LEU HB2 H 1.56 0.01 2 489 65 65 LEU HB3 H 1.93 0.01 2 490 65 65 LEU HG H 1.46 0.01 1 491 65 65 LEU HD1 H 0.72 0.01 2 492 65 65 LEU HD2 H 0.87 0.01 2 493 65 65 LEU CA C 55.10 0.01 1 494 65 65 LEU CB C 40.90 0.01 1 495 65 65 LEU N N 117.60 0.01 1 496 66 66 ARG H H 7.97 0.01 1 497 66 66 ARG HA H 3.55 0.01 1 498 66 66 ARG HB2 H 1.95 0.01 1 499 66 66 ARG HG2 H 1.57 0.01 1 500 66 66 ARG CA C 60.60 0.01 1 501 66 66 ARG CB C 28.50 0.01 1 502 66 66 ARG N N 121.70 0.01 1 503 67 67 GLN H H 8.32 0.01 1 504 67 67 GLN HA H 3.73 0.01 1 505 67 67 GLN HB2 H 1.91 0.01 2 506 67 67 GLN HB3 H 2.19 0.01 2 507 67 67 GLN HG2 H 2.61 0.01 2 508 67 67 GLN HG3 H 2.72 0.01 2 509 67 67 GLN CA C 62.30 0.01 1 510 67 67 GLN CB C 38.50 0.01 1 511 67 67 GLN N N 120.70 0.01 1 512 68 68 LEU H H 8.65 0.01 1 513 68 68 LEU HA H 3.96 0.01 1 514 68 68 LEU HB2 H 1.98 0.01 1 515 68 68 LEU HG H 1.41 0.01 1 516 68 68 LEU HD1 H 0.87 0.01 2 517 68 68 LEU HD2 H 1.29 0.01 2 518 68 68 LEU CA C 56.10 0.01 1 519 68 68 LEU CB C 37.50 0.01 1 520 68 68 LEU N N 117.20 0.01 1 521 69 69 ARG H H 7.81 0.01 1 522 69 69 ARG HA H 3.77 0.01 1 523 69 69 ARG HB2 H 1.98 0.01 1 524 69 69 ARG HG2 H 1.75 0.01 1 525 69 69 ARG CA C 59.10 0.01 1 526 69 69 ARG CB C 28.60 0.01 1 527 69 69 ARG N N 119.30 0.01 1 528 70 70 ARG H H 7.52 0.01 1 529 70 70 ARG HA H 3.90 0.01 1 530 70 70 ARG HB2 H 1.84 0.01 2 531 70 70 ARG HB3 H 2.12 0.01 2 532 70 70 ARG HG2 H 1.66 0.01 2 533 70 70 ARG HG3 H 1.76 0.01 2 534 70 70 ARG CA C 58.30 0.01 1 535 70 70 ARG CB C 30.00 0.01 1 536 70 70 ARG N N 119.60 0.01 1 537 71 71 ASP H H 7.96 0.01 1 538 71 71 ASP HA H 4.06 0.01 1 539 71 71 ASP HB2 H 2.39 0.01 2 540 71 71 ASP HB3 H 2.55 0.01 2 541 71 71 ASP CA C 56.50 0.01 1 542 71 71 ASP CB C 37.60 0.01 1 543 71 71 ASP N N 118.00 0.01 1 544 72 72 ALA H H 7.95 0.01 1 545 72 72 ALA HA H 4.05 0.01 1 546 72 72 ALA HB H 1.35 0.01 1 547 72 72 ALA CA C 52.80 0.01 1 548 72 72 ALA CB C 18.40 0.01 1 549 72 72 ALA N N 121.50 0.01 1 550 73 73 SER H H 8.06 0.01 1 551 73 73 SER HA H 4.50 0.01 1 552 73 73 SER HB2 H 3.68 0.01 2 553 73 73 SER HB3 H 3.80 0.01 2 554 73 73 SER CA C 56.50 0.01 1 555 73 73 SER CB C 62.50 0.01 1 556 73 73 SER N N 115.20 0.01 1 557 74 74 LEU H H 7.81 0.01 1 558 74 74 LEU HA H 4.32 0.01 1 559 74 74 LEU HB2 H 1.83 0.01 2 560 74 74 LEU HB3 H 1.98 0.01 2 561 74 74 LEU HG H 1.72 0.01 1 562 74 74 LEU HD1 H 0.69 0.01 2 563 74 74 LEU HD2 H 0.74 0.01 2 564 74 74 LEU CA C 57.90 0.01 1 565 74 74 LEU CB C 41.40 0.01 1 566 74 74 LEU N N 122.20 0.01 1 567 75 75 GLN H H 8.31 0.01 1 568 75 75 GLN HA H 4.22 0.01 1 569 75 75 GLN HB2 H 1.98 0.01 1 570 75 75 GLN CA C 59.70 0.01 1 571 75 75 GLN CB C 27.40 0.01 1 572 75 75 GLN N N 119.20 0.01 1 573 76 76 GLU H H 8.39 0.01 1 574 76 76 GLU HA H 4.08 0.01 1 575 76 76 GLU HB2 H 1.98 0.01 2 576 76 76 GLU HB3 H 2.15 0.01 2 577 76 76 GLU HG2 H 2.67 0.01 1 578 76 76 GLU CA C 59.80 0.01 1 579 76 76 GLU CB C 29.60 0.01 1 580 76 76 GLU N N 120.70 0.01 1 581 77 77 TYR H H 8.70 0.01 1 582 77 77 TYR HB2 H 2.86 0.01 1 583 77 77 TYR HD1 H 6.98 0.01 1 584 77 77 TYR HE1 H 6.67 0.01 1 585 77 77 TYR CA C 56.20 0.01 1 586 77 77 TYR CB C 37.10 0.01 1 587 77 77 TYR N N 116.50 0.01 1 588 78 78 ASN H H 8.70 0.01 1 589 78 78 ASN HA H 4.63 0.01 1 590 78 78 ASN HB2 H 2.48 0.01 2 591 78 78 ASN HB3 H 2.57 0.01 2 592 78 78 ASN CA C 58.90 0.01 1 593 78 78 ASN CB C 41.70 0.01 1 594 78 78 ASN N N 121.00 0.01 1 595 79 79 GLN H H 7.61 0.01 1 596 79 79 GLN HA H 3.92 0.01 1 597 79 79 GLN HB2 H 1.70 0.01 2 598 79 79 GLN HB3 H 1.92 0.01 2 599 79 79 GLN HG2 H 2.24 0.01 2 600 79 79 GLN HG3 H 2.65 0.01 2 601 79 79 GLN CA C 58.70 0.01 1 602 79 79 GLN CB C 28.50 0.01 1 603 79 79 GLN N N 116.50 0.01 1 604 80 80 LEU H H 7.86 0.01 1 605 80 80 LEU HA H 4.35 0.01 1 606 80 80 LEU HB2 H 1.33 0.01 2 607 80 80 LEU HB3 H 1.74 0.01 2 608 80 80 LEU HG H 1.55 0.01 1 609 80 80 LEU HD1 H 0.72 0.01 2 610 80 80 LEU HD2 H 0.97 0.01 2 611 80 80 LEU CA C 57.90 0.01 1 612 80 80 LEU CB C 39.70 0.01 1 613 80 80 LEU N N 121.03 0.01 1 614 81 81 GLN H H 8.70 0.01 1 615 81 81 GLN HA H 3.70 0.01 1 616 81 81 GLN HB2 H 1.92 0.01 2 617 81 81 GLN HB3 H 2.28 0.01 2 618 81 81 GLN HG2 H 2.34 0.01 2 619 81 81 GLN HG3 H 2.46 0.01 2 620 81 81 GLN CA C 59.50 0.01 1 621 81 81 GLN CB C 28.20 0.01 1 622 81 81 GLN N N 121.03 0.01 1 623 82 82 GLN H H 7.28 0.01 1 624 82 82 GLN HA H 3.95 0.01 1 625 82 82 GLN HB2 H 2.03 0.01 2 626 82 82 GLN HB3 H 2.24 0.01 2 627 82 82 GLN HG2 H 2.45 0.01 2 628 82 82 GLN HG3 H 2.68 0.01 2 629 82 82 GLN CA C 58.80 0.01 1 630 82 82 GLN CB C 28.00 0.01 1 631 82 82 GLN N N 117.60 0.01 1 632 83 83 VAL H H 7.42 0.01 1 633 83 83 VAL HA H 3.64 0.01 1 634 83 83 VAL HB H 2.15 0.01 1 635 83 83 VAL HG1 H 0.95 0.01 2 636 83 83 VAL HG2 H 1.03 0.01 2 637 83 83 VAL CA C 66.00 0.01 1 638 83 83 VAL CB C 32.30 0.01 1 639 83 83 VAL N N 120.60 0.01 1 640 84 84 PHE H H 9.42 0.01 1 641 84 84 PHE HA H 3.78 0.01 1 642 84 84 PHE HB2 H 2.90 0.01 2 643 84 84 PHE HB3 H 3.36 0.01 2 644 84 84 PHE HD1 H 6.93 0.01 1 645 84 84 PHE HE1 H 6.57 0.01 1 646 84 84 PHE HZ H 6.32 0.01 1 647 84 84 PHE CA C 62.10 0.01 1 648 84 84 PHE CB C 39.70 0.01 1 649 84 84 PHE N N 125.00 0.01 1 650 85 85 LYS H H 8.20 0.01 1 651 85 85 LYS HA H 3.60 0.01 1 652 85 85 LYS HB2 H 1.83 0.01 2 653 85 85 LYS HB3 H 1.87 0.01 2 654 85 85 LYS HG2 H 1.56 0.01 1 655 85 85 LYS CA C 59.50 0.01 1 656 85 85 LYS CB C 32.30 0.01 1 657 85 85 LYS N N 119.60 0.01 1 658 86 86 GLN H H 7.60 0.01 1 659 86 86 GLN HA H 3.90 0.01 1 660 86 86 GLN HB2 H 2.08 0.01 2 661 86 86 GLN HB3 H 2.35 0.01 2 662 86 86 GLN HG2 H 2.38 0.01 2 663 86 86 GLN HG3 H 2.44 0.01 2 664 86 86 GLN CA C 57.50 0.01 1 665 86 86 GLN CB C 28.60 0.01 1 666 86 86 GLN N N 115.00 0.01 1 667 87 87 THR H H 7.76 0.01 1 668 87 87 THR HA H 3.63 0.01 1 669 87 87 THR HB H 3.79 0.01 1 670 87 87 THR HG2 H 0.18 0.01 1 671 87 87 THR CA C 65.90 0.01 1 672 87 87 THR CB C 70.00 0.01 1 673 87 87 THR N N 113.50 0.01 1 674 88 88 PHE H H 7.85 0.01 1 675 88 88 PHE HA H 4.42 0.01 1 676 88 88 PHE HB2 H 2.61 0.01 2 677 88 88 PHE HB3 H 3.03 0.01 2 678 88 88 PHE HD1 H 6.97 0.01 4 679 88 88 PHE HE1 H 6.73 0.01 1 680 88 88 PHE HZ H 7.00 0.01 4 681 88 88 PHE CA C 59.10 0.01 1 682 88 88 PHE CB C 39.40 0.01 1 683 88 88 PHE N N 116.00 0.01 1 684 89 89 LEU H H 7.08 0.01 1 685 89 89 LEU HA H 4.12 0.01 1 686 89 89 LEU HB2 H 1.45 0.01 2 687 89 89 LEU HB3 H 1.70 0.01 2 688 89 89 LEU HG H 1.31 0.01 1 689 89 89 LEU HD1 H 0.58 0.01 2 690 89 89 LEU HD2 H 0.79 0.01 2 691 89 89 LEU CA C 56.50 0.01 1 692 89 89 LEU CB C 42.20 0.01 1 693 89 89 LEU N N 126.00 0.01 1 stop_ save_