data_34384 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-SH2 domain of SHP-2 in complex with phospho-ITSM of PD-1 ; _BMRB_accession_number 34384 _BMRB_flat_file_name bmr34384.str _Entry_type original _Submission_date 2019-03-25 _Accession_date 2019-03-25 _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 Marasco M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 776 "13C chemical shifts" 514 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-12 update BMRB 'update entry citation' 2020-01-31 original author 'original release' stop_ _Original_release_date 2020-01-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N chemical shift assignments of SHP2 SH2 domains in complex with PD-1 immune-tyrosine motifs ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32236803 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marasco Michelangelo . . 2 Kirkpatrick John P. . 3 Carlomagno Teresa . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 188 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tyrosine-protein phosphatase non-receptor type 11 (E.C.3.1.3.48), ITSM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13301.950 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GPMADPTSERWFHGHLSGKE AEKLLTEKGKHGSFLVRESQ SHPGDFVLSVRTGDDKGESN DGKSKVTHVMIRCQELKYDV GGGERFDSLTDLVEHYKKNP MVETLGTVLQLKQPLNTTR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 102 GLY 2 103 PRO 3 104 MET 4 105 ALA 5 106 ASP 6 107 PRO 7 108 THR 8 109 SER 9 110 GLU 10 111 ARG 11 112 TRP 12 113 PHE 13 114 HIS 14 115 GLY 15 116 HIS 16 117 LEU 17 118 SER 18 119 GLY 19 120 LYS 20 121 GLU 21 122 ALA 22 123 GLU 23 124 LYS 24 125 LEU 25 126 LEU 26 127 THR 27 128 GLU 28 129 LYS 29 130 GLY 30 131 LYS 31 132 HIS 32 133 GLY 33 134 SER 34 135 PHE 35 136 LEU 36 137 VAL 37 138 ARG 38 139 GLU 39 140 SER 40 141 GLN 41 142 SER 42 143 HIS 43 144 PRO 44 145 GLY 45 146 ASP 46 147 PHE 47 148 VAL 48 149 LEU 49 150 SER 50 151 VAL 51 152 ARG 52 153 THR 53 154 GLY 54 155 ASP 55 156 ASP 56 157 LYS 57 158 GLY 58 159 GLU 59 160 SER 60 161 ASN 61 162 ASP 62 163 GLY 63 164 LYS 64 165 SER 65 166 LYS 66 167 VAL 67 168 THR 68 169 HIS 69 170 VAL 70 171 MET 71 172 ILE 72 173 ARG 73 174 CYS 74 175 GLN 75 176 GLU 76 177 LEU 77 178 LYS 78 179 TYR 79 180 ASP 80 181 VAL 81 182 GLY 82 183 GLY 83 184 GLY 84 185 GLU 85 186 ARG 86 187 PHE 87 188 ASP 88 189 SER 89 190 LEU 90 191 THR 91 192 ASP 92 193 LEU 93 194 VAL 94 195 GLU 95 196 HIS 96 197 TYR 97 198 LYS 98 199 LYS 99 200 ASN 100 201 PRO 101 202 MET 102 203 VAL 103 204 GLU 104 205 THR 105 206 LEU 106 207 GLY 107 208 THR 108 209 VAL 109 210 LEU 110 211 GLN 111 212 LEU 112 213 LYS 113 214 GLN 114 215 PRO 115 216 LEU 116 217 ASN 117 218 THR 118 219 THR 119 220 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 1377.387 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ; EQTEXATIVFP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLU 2 -3 GLN 3 -2 THR 4 -1 GLU 5 0 PTR 6 1 ALA 7 2 THR 8 3 ILE 9 4 VAL 10 5 PHE 11 6 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code PTR _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'PTPN11, PTP2C, SHPTP2' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 800 uM '[U-13C; U-15N]' $entity_2 1000 uM 'natural abundance' NaCl 150 mM 'natural abundance' 'MES (2-(N-morpholino)ethanesulfonic acid)' 10 mM 'natural abundance' 'TCEP (tris(2-carboxyethyl)phosphine)' 3 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 640 uM ITSM, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 800 uM '[U-13C; U-15N]' $entity_2 640 uM 'natural abundance' NaCl 150 mM 'natural abundance' 'MES (2-(N-morpholino)ethanesulfonic acid)' 10 mM 'natural abundance' 'TCEP (tris(2-carboxyethyl)phosphine)' 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 850 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_NOESY-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-13C HSQC' _Sample_label $sample_1 save_ save_3D_13C/15N-filtered_NOESY-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-filtered NOESY-13C HSQC' _Sample_label $sample_1 save_ save_2D_13C/15N-filtered_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_13C/15N-filtered_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N-filtered 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_NOESY-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-15N HSQC' _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 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '3D NOESY-13C HSQC' '3D 13C/15N-filtered NOESY-13C HSQC' '2D 13C/15N-filtered 1H-1H NOESY' '2D 13C/15N-filtered 1H-1H TOCSY' '3D NOESY-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 102 1 GLY HA2 H 4.017 0.004 2 2 102 1 GLY HA3 H 4.017 0.004 2 3 103 2 PRO HA H 4.493 0.003 1 4 103 2 PRO HB2 H 1.962 0.016 2 5 103 2 PRO HB3 H 2.321 0.005 2 6 103 2 PRO HG2 H 2.017 0.006 2 7 103 2 PRO HG3 H 2.017 0.006 2 8 103 2 PRO HD2 H 3.576 0.002 2 9 103 2 PRO HD3 H 3.616 0.007 2 10 103 2 PRO C C 176.805 . 1 11 103 2 PRO CA C 63.231 0.011 1 12 103 2 PRO CB C 32.297 0.068 1 13 103 2 PRO CG C 27.064 0.031 1 14 103 2 PRO CD C 49.687 0.024 1 15 104 3 MET H H 8.524 0.004 1 16 104 3 MET HA H 4.488 0.002 1 17 104 3 MET HB2 H 2.052 0.004 2 18 104 3 MET HB3 H 2.118 0.004 2 19 104 3 MET HG2 H 2.652 0.002 2 20 104 3 MET HG3 H 2.589 0.003 2 21 104 3 MET HE H 2.113 . 1 22 104 3 MET C C 175.764 . 1 23 104 3 MET CA C 55.380 0.029 1 24 104 3 MET CB C 32.881 0.02 1 25 104 3 MET CG C 32.100 0.02 1 26 104 3 MET CE C 17.059 . 1 27 104 3 MET N N 120.428 0.007 1 28 105 4 ALA H H 8.308 0.001 1 29 105 4 ALA HA H 4.316 0.002 1 30 105 4 ALA HB H 1.380 0.004 1 31 105 4 ALA C C 177.081 . 1 32 105 4 ALA CA C 52.347 0.035 1 33 105 4 ALA CB C 19.397 0.021 1 34 105 4 ALA N N 125.433 0.01 1 35 106 5 ASP H H 8.347 0.003 1 36 106 5 ASP HA H 4.827 0.008 1 37 106 5 ASP HB2 H 2.553 0.006 2 38 106 5 ASP HB3 H 2.649 0.005 2 39 106 5 ASP CA C 52.065 0.024 1 40 106 5 ASP CB C 41.181 0.025 1 41 106 5 ASP N N 121.335 0.003 1 42 107 6 PRO HA H 4.259 0.002 1 43 107 6 PRO HB2 H 1.378 0.023 2 44 107 6 PRO HB3 H 1.974 0.006 2 45 107 6 PRO HG2 H 1.317 0.004 2 46 107 6 PRO HG3 H 1.682 0.008 2 47 107 6 PRO HD2 H 3.570 0.003 2 48 107 6 PRO HD3 H 3.784 0.005 2 49 107 6 PRO C C 176.367 . 1 50 107 6 PRO CA C 63.975 0.034 1 51 107 6 PRO CB C 31.558 0.028 1 52 107 6 PRO CG C 26.916 0.03 1 53 107 6 PRO CD C 50.526 0.031 1 54 108 7 THR H H 7.493 0.003 1 55 108 7 THR HA H 4.094 0.005 1 56 108 7 THR HB H 4.086 0.009 1 57 108 7 THR HG2 H 0.882 0.008 1 58 108 7 THR C C 173.828 . 1 59 108 7 THR CA C 62.337 0.033 1 60 108 7 THR CB C 68.629 0.025 1 61 108 7 THR CG2 C 20.988 0.027 1 62 108 7 THR N N 110.085 0.046 1 63 109 8 SER H H 7.959 0.006 1 64 109 8 SER HA H 4.328 0.002 1 65 109 8 SER HB2 H 3.771 0.002 2 66 109 8 SER HB3 H 3.827 0.001 2 67 109 8 SER C C 174.680 . 1 68 109 8 SER CA C 58.508 0.042 1 69 109 8 SER CB C 63.783 0.014 1 70 109 8 SER N N 117.220 0.056 1 71 110 9 GLU H H 7.660 0.006 1 72 110 9 GLU HA H 4.017 0.015 1 73 110 9 GLU HB2 H 0.481 0.013 2 74 110 9 GLU HB3 H 0.481 0.013 2 75 110 9 GLU HG2 H 1.879 0.005 2 76 110 9 GLU HG3 H 1.979 0.011 2 77 110 9 GLU C C 178.149 . 1 78 110 9 GLU CA C 55.614 0.032 1 79 110 9 GLU CB C 28.080 0.023 1 80 110 9 GLU CG C 35.210 0.03 1 81 110 9 GLU N N 122.072 0.069 1 82 111 10 ARG H H 8.854 0.027 1 83 111 10 ARG HA H 4.075 0.007 1 84 111 10 ARG HB2 H 1.928 0.019 2 85 111 10 ARG HB3 H 1.591 0.006 2 86 111 10 ARG HG2 H 1.773 0.007 2 87 111 10 ARG HG3 H 1.590 0.004 2 88 111 10 ARG HD2 H 3.157 0.002 2 89 111 10 ARG HD3 H 3.157 0.002 2 90 111 10 ARG HE H 7.071 0.001 1 91 111 10 ARG C C 175.030 . 1 92 111 10 ARG CA C 57.501 0.042 1 93 111 10 ARG CB C 29.681 0.041 1 94 111 10 ARG CG C 27.387 0.031 1 95 111 10 ARG CD C 42.957 0.021 1 96 111 10 ARG N N 120.058 0.076 1 97 111 10 ARG NE N 83.851 . 1 98 112 11 TRP H H 6.373 0.01 1 99 112 11 TRP HA H 4.989 0.01 1 100 112 11 TRP HB2 H 3.042 0.012 2 101 112 11 TRP HB3 H 3.764 0.008 2 102 112 11 TRP HD1 H 7.468 0.007 1 103 112 11 TRP HE1 H 10.825 0.002 1 104 112 11 TRP HE3 H 6.737 0.023 1 105 112 11 TRP HZ2 H 7.564 0.006 1 106 112 11 TRP HZ3 H 7.445 0.006 1 107 112 11 TRP HH2 H 6.735 0.011 1 108 112 11 TRP C C 176.077 . 1 109 112 11 TRP CA C 54.331 0.023 1 110 112 11 TRP CB C 29.433 0.039 1 111 112 11 TRP CD1 C 129.940 0.048 1 112 112 11 TRP CE3 C 120.268 0.067 1 113 112 11 TRP CZ2 C 115.218 0.05 1 114 112 11 TRP CZ3 C 121.209 0.055 1 115 112 11 TRP CH2 C 124.036 0.056 1 116 112 11 TRP N N 109.755 0.087 1 117 112 11 TRP NE1 N 132.420 0.024 1 118 113 12 PHE H H 7.723 0.004 1 119 113 12 PHE HA H 5.471 0.012 1 120 113 12 PHE HB2 H 2.573 0.009 2 121 113 12 PHE HB3 H 3.101 0.007 2 122 113 12 PHE HD1 H 7.194 0.005 1 123 113 12 PHE HD2 H 7.194 0.005 1 124 113 12 PHE HE1 H 7.445 0.007 1 125 113 12 PHE HE2 H 7.445 0.007 1 126 113 12 PHE HZ H 7.837 0.006 1 127 113 12 PHE C C 175.088 . 1 128 113 12 PHE CA C 57.773 0.031 1 129 113 12 PHE CB C 39.459 0.021 1 130 113 12 PHE CD1 C 132.327 0.045 1 131 113 12 PHE CD2 C 132.327 0.045 1 132 113 12 PHE CE1 C 131.350 0.079 1 133 113 12 PHE CE2 C 131.350 0.079 1 134 113 12 PHE CZ C 130.471 0.069 1 135 113 12 PHE N N 123.596 0.017 1 136 114 13 HIS H H 9.216 0.007 1 137 114 13 HIS HA H 4.252 0.005 1 138 114 13 HIS HB2 H 2.577 0.007 2 139 114 13 HIS HB3 H 3.303 0.013 2 140 114 13 HIS HD2 H 7.438 0.011 1 141 114 13 HIS HE1 H 7.340 0.006 1 142 114 13 HIS CA C 56.514 0.028 1 143 114 13 HIS CB C 33.867 0.047 1 144 114 13 HIS CD2 C 117.913 0.046 1 145 114 13 HIS CE1 C 135.618 0.067 1 146 114 13 HIS N N 126.138 0.046 1 147 115 14 GLY HA2 H 3.807 0.005 2 148 115 14 GLY HA3 H 3.389 0.004 2 149 115 14 GLY C C 173.902 . 1 150 115 14 GLY CA C 47.717 0.02 1 151 116 15 HIS H H 8.888 0.012 1 152 116 15 HIS HA H 4.567 0.004 1 153 116 15 HIS HB2 H 3.135 0.005 2 154 116 15 HIS HB3 H 3.390 0.007 2 155 116 15 HIS HD2 H 7.275 0.004 1 156 116 15 HIS C C 172.582 . 1 157 116 15 HIS CA C 56.379 0.028 1 158 116 15 HIS CB C 27.519 0.025 1 159 116 15 HIS CD2 C 120.491 0.042 1 160 116 15 HIS N N 127.102 0.109 1 161 117 16 LEU H H 7.841 0.014 1 162 117 16 LEU HA H 4.419 0.006 1 163 117 16 LEU HB2 H 1.381 0.007 2 164 117 16 LEU HB3 H 1.487 0.006 2 165 117 16 LEU HG H 1.726 0.007 1 166 117 16 LEU HD1 H 0.702 0.007 2 167 117 16 LEU HD2 H 0.973 0.005 2 168 117 16 LEU C C 174.999 . 1 169 117 16 LEU CA C 54.611 0.022 1 170 117 16 LEU CB C 45.380 0.032 1 171 117 16 LEU CG C 26.554 0.06 1 172 117 16 LEU CD1 C 26.773 0.041 2 173 117 16 LEU CD2 C 25.459 0.027 2 174 117 16 LEU N N 130.517 0.124 1 175 118 17 SER H H 9.033 0.004 1 176 118 17 SER HA H 4.466 0.003 1 177 118 17 SER HB2 H 3.957 0.007 2 178 118 17 SER HB3 H 4.301 0.004 2 179 118 17 SER C C 175.595 . 1 180 118 17 SER CA C 57.387 0.051 1 181 118 17 SER CB C 65.674 0.028 1 182 118 17 SER N N 123.117 0.049 1 183 119 18 GLY H H 10.044 0.003 1 184 119 18 GLY HA2 H 3.386 0.007 2 185 119 18 GLY HA3 H 3.652 0.005 2 186 119 18 GLY C C 176.196 . 1 187 119 18 GLY CA C 48.060 0.019 1 188 119 18 GLY N N 110.665 0.036 1 189 120 19 LYS H H 8.322 0.004 1 190 120 19 LYS HA H 4.041 0.003 1 191 120 19 LYS HB2 H 1.717 0.006 2 192 120 19 LYS HB3 H 1.801 0.006 2 193 120 19 LYS HG2 H 1.436 0.019 2 194 120 19 LYS HG3 H 1.481 0.006 2 195 120 19 LYS HD2 H 1.659 0.006 1 196 120 19 LYS HD3 H 1.659 0.006 1 197 120 19 LYS HE2 H 2.959 0.007 2 198 120 19 LYS HE3 H 2.959 0.007 2 199 120 19 LYS C C 180.129 . 1 200 120 19 LYS CA C 58.704 0.029 1 201 120 19 LYS CB C 32.122 0.031 1 202 120 19 LYS CG C 24.800 0.03 1 203 120 19 LYS CD C 28.579 0.014 1 204 120 19 LYS CE C 42.131 0.005 1 205 120 19 LYS N N 121.232 0.032 1 206 121 20 GLU H H 7.876 0.004 1 207 121 20 GLU HA H 3.981 0.006 1 208 121 20 GLU HB2 H 1.995 0.003 2 209 121 20 GLU HB3 H 2.211 0.009 2 210 121 20 GLU HG2 H 2.247 0.008 2 211 121 20 GLU HG3 H 2.332 0.004 2 212 121 20 GLU C C 179.820 . 1 213 121 20 GLU CA C 59.135 0.023 1 214 121 20 GLU CB C 29.812 0.015 1 215 121 20 GLU CG C 37.300 0.026 1 216 121 20 GLU N N 120.806 0.042 1 217 122 21 ALA H H 8.800 0.003 1 218 122 21 ALA HA H 3.903 0.003 1 219 122 21 ALA HB H 1.475 0.005 1 220 122 21 ALA C C 178.861 . 1 221 122 21 ALA CA C 55.148 0.032 1 222 122 21 ALA CB C 18.404 0.023 1 223 122 21 ALA N N 122.156 0.036 1 224 123 22 GLU H H 8.593 0.004 1 225 123 22 GLU HA H 3.815 0.005 1 226 123 22 GLU HB2 H 2.168 0.014 2 227 123 22 GLU HB3 H 2.250 0.008 2 228 123 22 GLU HG2 H 2.125 0.006 2 229 123 22 GLU HG3 H 2.594 0.008 2 230 123 22 GLU C C 178.864 . 1 231 123 22 GLU CA C 60.015 0.021 1 232 123 22 GLU CB C 28.819 0.026 1 233 123 22 GLU CG C 36.533 0.019 1 234 123 22 GLU N N 117.392 0.026 1 235 124 23 LYS H H 7.896 0.008 1 236 124 23 LYS HA H 4.026 0.009 1 237 124 23 LYS HB2 H 1.901 0.009 2 238 124 23 LYS HB3 H 1.901 0.009 2 239 124 23 LYS HG2 H 1.475 0.005 2 240 124 23 LYS HG3 H 1.326 0.006 2 241 124 23 LYS HD2 H 1.681 0.003 2 242 124 23 LYS HD3 H 1.682 0.007 2 243 124 23 LYS HE2 H 2.988 0.003 2 244 124 23 LYS HE3 H 2.989 0.003 2 245 124 23 LYS C C 178.121 . 1 246 124 23 LYS CA C 60.047 0.039 1 247 124 23 LYS CB C 32.472 0.044 1 248 124 23 LYS CG C 24.718 0.035 1 249 124 23 LYS CD C 29.476 0.06 1 250 124 23 LYS CE C 42.118 0.01 1 251 124 23 LYS N N 122.706 0.039 1 252 125 24 LEU H H 7.870 0.005 1 253 125 24 LEU HA H 4.084 0.007 1 254 125 24 LEU HB2 H 1.354 0.006 2 255 125 24 LEU HB3 H 1.655 0.006 2 256 125 24 LEU HG H 1.647 0.007 1 257 125 24 LEU HD1 H 0.847 0.006 2 258 125 24 LEU HD2 H 0.873 0.01 2 259 125 24 LEU C C 179.481 . 1 260 125 24 LEU CA C 58.215 0.044 1 261 125 24 LEU CB C 42.890 0.025 1 262 125 24 LEU CG C 26.922 0.021 1 263 125 24 LEU CD1 C 23.968 0.023 2 264 125 24 LEU CD2 C 25.405 0.031 2 265 125 24 LEU N N 119.041 0.037 1 266 126 25 LEU H H 8.442 0.003 1 267 126 25 LEU HA H 3.666 0.008 1 268 126 25 LEU HB2 H 1.014 0.007 2 269 126 25 LEU HB3 H 1.845 0.011 2 270 126 25 LEU HG H 1.520 0.01 1 271 126 25 LEU HD1 H 0.542 0.009 2 272 126 25 LEU HD2 H 0.601 0.008 2 273 126 25 LEU C C 179.707 . 1 274 126 25 LEU CA C 57.842 0.028 1 275 126 25 LEU CB C 42.558 0.02 1 276 126 25 LEU CG C 27.930 0.021 1 277 126 25 LEU CD1 C 26.518 0.039 2 278 126 25 LEU CD2 C 23.838 0.019 2 279 126 25 LEU N N 116.488 0.03 1 280 127 26 THR H H 8.207 0.002 1 281 127 26 THR HA H 3.829 0.008 1 282 127 26 THR HB H 4.293 0.005 1 283 127 26 THR HG1 H 5.211 0.011 1 284 127 26 THR HG2 H 1.192 0.005 1 285 127 26 THR C C 175.108 . 1 286 127 26 THR CA C 66.328 0.033 1 287 127 26 THR CB C 68.794 0.042 1 288 127 26 THR CG2 C 21.301 0.05 1 289 127 26 THR N N 115.515 0.027 1 290 128 27 GLU H H 8.256 0.002 1 291 128 27 GLU HA H 4.190 0.006 1 292 128 27 GLU HB2 H 2.007 0.004 2 293 128 27 GLU HB3 H 2.140 0.005 2 294 128 27 GLU HG2 H 2.230 0.004 2 295 128 27 GLU HG3 H 2.545 0.004 2 296 128 27 GLU C C 178.718 . 1 297 128 27 GLU CA C 59.080 0.03 1 298 128 27 GLU CB C 30.586 0.03 1 299 128 27 GLU CG C 36.801 0.037 1 300 128 27 GLU N N 119.367 0.037 1 301 129 28 LYS H H 8.314 0.004 1 302 129 28 LYS HA H 4.670 0.003 1 303 129 28 LYS HB2 H 1.980 0.018 2 304 129 28 LYS HB3 H 1.879 0.007 2 305 129 28 LYS HG2 H 1.435 0.012 2 306 129 28 LYS HG3 H 1.527 0.01 2 307 129 28 LYS HD2 H 1.667 0.009 2 308 129 28 LYS HD3 H 1.693 0.012 2 309 129 28 LYS HE2 H 2.990 0.003 2 310 129 28 LYS HE3 H 2.990 0.003 2 311 129 28 LYS C C 177.178 . 1 312 129 28 LYS CA C 55.522 0.049 1 313 129 28 LYS CB C 34.369 0.017 1 314 129 28 LYS CG C 25.128 0.025 1 315 129 28 LYS CD C 29.048 0.021 1 316 129 28 LYS CE C 42.266 0.002 1 317 129 28 LYS N N 113.704 0.043 1 318 130 29 GLY H H 7.111 0.004 1 319 130 29 GLY HA2 H 3.700 0.004 2 320 130 29 GLY HA3 H 4.369 0.005 2 321 130 29 GLY C C 170.884 . 1 322 130 29 GLY CA C 43.866 0.035 1 323 130 29 GLY N N 106.713 0.029 1 324 131 30 LYS H H 8.515 0.009 1 325 131 30 LYS HA H 4.583 0.005 1 326 131 30 LYS HB2 H 2.016 0.003 2 327 131 30 LYS HB3 H 1.698 0.007 2 328 131 30 LYS HG2 H 1.323 0.011 2 329 131 30 LYS HG3 H 1.352 0.01 2 330 131 30 LYS HD2 H 1.672 0.014 2 331 131 30 LYS HD3 H 1.670 0.014 2 332 131 30 LYS HE2 H 2.930 0.006 2 333 131 30 LYS HE3 H 2.930 0.006 2 334 131 30 LYS C C 175.319 . 1 335 131 30 LYS CA C 54.064 0.011 1 336 131 30 LYS CB C 35.752 0.04 1 337 131 30 LYS CG C 24.191 0.029 1 338 131 30 LYS CD C 29.186 0.012 1 339 131 30 LYS CE C 42.221 0.01 1 340 131 30 LYS N N 115.813 0.03 1 341 132 31 HIS H H 9.112 0.007 1 342 132 31 HIS HA H 4.027 0.008 1 343 132 31 HIS HB2 H 2.966 0.007 2 344 132 31 HIS HB3 H 3.108 0.007 2 345 132 31 HIS HD2 H 6.875 0.005 1 346 132 31 HIS HE1 H 7.955 0.011 1 347 132 31 HIS C C 177.652 . 1 348 132 31 HIS CA C 60.637 0.047 1 349 132 31 HIS CB C 30.513 0.043 1 350 132 31 HIS CD2 C 118.200 0.049 1 351 132 31 HIS CE1 C 138.752 0.037 1 352 132 31 HIS N N 121.129 0.051 1 353 133 32 GLY H H 8.566 0.01 1 354 133 32 GLY HA2 H 3.826 0.007 2 355 133 32 GLY HA3 H 3.882 0.005 2 356 133 32 GLY C C 175.622 . 1 357 133 32 GLY CA C 44.944 0.024 1 358 133 32 GLY N N 116.159 0.034 1 359 134 33 SER H H 8.709 0.004 1 360 134 33 SER HA H 5.900 0.005 1 361 134 33 SER HB2 H 3.794 0.008 2 362 134 33 SER HB3 H 3.919 0.007 2 363 134 33 SER C C 172.841 . 1 364 134 33 SER CA C 60.307 0.07 1 365 134 33 SER CB C 63.407 0.037 1 366 134 33 SER N N 120.703 0.03 1 367 135 34 PHE H H 7.611 0.007 1 368 135 34 PHE HA H 5.936 0.009 1 369 135 34 PHE HB2 H 2.703 0.006 2 370 135 34 PHE HB3 H 2.871 0.007 2 371 135 34 PHE HD1 H 6.067 0.025 1 372 135 34 PHE HD2 H 6.067 0.025 1 373 135 34 PHE HE1 H 6.507 0.037 1 374 135 34 PHE HE2 H 6.507 0.037 1 375 135 34 PHE HZ H 6.761 0.008 1 376 135 34 PHE C C 171.083 . 1 377 135 34 PHE CA C 55.058 0.033 1 378 135 34 PHE CB C 44.256 0.02 1 379 135 34 PHE CZ C 129.097 0.043 1 380 135 34 PHE N N 117.017 0.027 1 381 136 35 LEU H H 9.113 0.004 1 382 136 35 LEU HA H 5.044 0.008 1 383 136 35 LEU HB2 H 1.943 0.014 2 384 136 35 LEU HB3 H 1.877 0.009 2 385 136 35 LEU HG H 1.656 0.004 1 386 136 35 LEU HD1 H 0.161 0.004 2 387 136 35 LEU HD2 H 0.610 0.007 2 388 136 35 LEU C C 174.536 . 1 389 136 35 LEU CA C 54.047 0.046 1 390 136 35 LEU CB C 44.947 0.042 1 391 136 35 LEU CG C 25.250 0.053 1 392 136 35 LEU CD1 C 27.042 0.038 2 393 136 35 LEU CD2 C 24.897 0.035 2 394 136 35 LEU N N 115.395 0.032 1 395 137 36 VAL H H 9.371 0.011 1 396 137 36 VAL HA H 5.900 0.009 1 397 137 36 VAL HB H 2.443 0.005 1 398 137 36 VAL HG1 H 0.943 0.004 2 399 137 36 VAL HG2 H 1.401 0.005 2 400 137 36 VAL C C 173.258 . 1 401 137 36 VAL CA C 60.344 0.039 1 402 137 36 VAL CB C 34.646 0.056 1 403 137 36 VAL CG1 C 23.367 0.028 2 404 137 36 VAL CG2 C 22.648 0.034 2 405 137 36 VAL N N 120.019 0.028 1 406 138 37 ARG H H 9.569 0.006 1 407 138 37 ARG HA H 5.091 0.004 1 408 138 37 ARG HB2 H 1.341 0.005 2 409 138 37 ARG HB3 H 2.339 0.005 2 410 138 37 ARG HG2 H 1.638 0.009 2 411 138 37 ARG HG3 H 1.544 0.006 2 412 138 37 ARG HD2 H 3.573 0.005 2 413 138 37 ARG HD3 H 2.472 0.006 2 414 138 37 ARG HE H 6.196 0.01 1 415 138 37 ARG C C 174.625 . 1 416 138 37 ARG CA C 52.918 0.045 1 417 138 37 ARG CB C 34.512 0.034 1 418 138 37 ARG CG C 26.198 0.024 1 419 138 37 ARG CD C 43.301 0.026 1 420 138 37 ARG N N 123.821 0.052 1 421 138 37 ARG NE N 81.529 0.022 1 422 139 38 GLU H H 8.731 0.007 1 423 139 38 GLU HA H 4.406 0.009 1 424 139 38 GLU HB2 H 1.931 0.013 2 425 139 38 GLU HB3 H 2.111 0.007 2 426 139 38 GLU HG2 H 2.332 0.006 2 427 139 38 GLU HG3 H 2.675 0.008 2 428 139 38 GLU C C 176.822 . 1 429 139 38 GLU CA C 57.246 0.039 1 430 139 38 GLU CB C 30.710 0.043 1 431 139 38 GLU CG C 37.017 0.024 1 432 139 38 GLU N N 120.388 0.042 1 433 140 39 SER H H 7.781 0.003 1 434 140 39 SER HA H 4.476 0.004 1 435 140 39 SER HB2 H 3.431 0.009 2 436 140 39 SER HB3 H 3.656 0.004 2 437 140 39 SER C C 176.388 . 1 438 140 39 SER CA C 57.590 0.048 1 439 140 39 SER CB C 63.243 0.032 1 440 140 39 SER N N 115.355 0.039 1 441 141 40 GLN H H 10.221 0.009 1 442 141 40 GLN HA H 4.268 0.006 1 443 141 40 GLN HB2 H 2.171 0.007 2 444 141 40 GLN HB3 H 2.171 0.006 2 445 141 40 GLN HG2 H 2.251 0.004 2 446 141 40 GLN HG3 H 2.488 0.004 2 447 141 40 GLN HE21 H 6.930 0.005 1 448 141 40 GLN HE22 H 7.185 0.003 1 449 141 40 GLN C C 177.525 . 1 450 141 40 GLN CA C 57.438 0.05 1 451 141 40 GLN CB C 28.679 0.011 1 452 141 40 GLN CG C 35.092 0.025 1 453 141 40 GLN N N 128.797 0.029 1 454 141 40 GLN NE2 N 111.491 0.018 1 455 142 41 SER H H 9.706 0.006 1 456 142 41 SER HA H 4.321 0.005 1 457 142 41 SER HB2 H 3.930 0.002 2 458 142 41 SER HB3 H 4.095 0.007 2 459 142 41 SER C C 175.296 . 1 460 142 41 SER CA C 60.536 0.025 1 461 142 41 SER CB C 64.151 0.011 1 462 142 41 SER N N 117.468 0.052 1 463 143 42 HIS H H 8.360 0.004 1 464 143 42 HIS HA H 4.830 0.003 1 465 143 42 HIS HB2 H 3.090 0.005 2 466 143 42 HIS HB3 H 3.349 0.006 2 467 143 42 HIS HD2 H 7.194 0.003 1 468 143 42 HIS CA C 52.910 0.031 1 469 143 42 HIS CB C 28.869 0.026 1 470 143 42 HIS CD2 C 119.608 0.065 1 471 143 42 HIS N N 124.703 0.049 1 472 144 43 PRO HA H 4.323 0.003 1 473 144 43 PRO HB2 H 1.865 0.006 2 474 144 43 PRO HB3 H 2.301 0.002 2 475 144 43 PRO HG2 H 1.896 0.005 2 476 144 43 PRO HG3 H 2.076 0.002 2 477 144 43 PRO HD2 H 3.344 0.005 2 478 144 43 PRO HD3 H 3.485 0.003 2 479 144 43 PRO C C 177.840 . 1 480 144 43 PRO CA C 64.308 0.036 1 481 144 43 PRO CB C 31.446 0.029 1 482 144 43 PRO CG C 27.684 0.033 1 483 144 43 PRO CD C 50.096 0.018 1 484 145 44 GLY H H 8.851 0.003 1 485 145 44 GLY HA2 H 3.481 0.005 2 486 145 44 GLY HA3 H 4.442 0.003 2 487 145 44 GLY C C 173.108 . 1 488 145 44 GLY CA C 45.200 0.029 1 489 145 44 GLY N N 116.191 0.043 1 490 146 45 ASP H H 7.976 0.004 1 491 146 45 ASP HA H 5.310 0.004 1 492 146 45 ASP HB2 H 3.116 0.009 2 493 146 45 ASP HB3 H 2.970 0.006 2 494 146 45 ASP C C 176.505 . 1 495 146 45 ASP CA C 53.409 0.022 1 496 146 45 ASP CB C 41.941 0.041 1 497 146 45 ASP N N 118.903 0.057 1 498 147 46 PHE H H 9.165 0.006 1 499 147 46 PHE HA H 5.364 0.006 1 500 147 46 PHE HB2 H 2.772 0.005 2 501 147 46 PHE HB3 H 3.367 0.009 2 502 147 46 PHE HD1 H 7.287 0.005 1 503 147 46 PHE HD2 H 7.287 0.005 1 504 147 46 PHE HE1 H 7.688 0.007 1 505 147 46 PHE HE2 H 7.688 0.007 1 506 147 46 PHE HZ H 7.508 0.002 1 507 147 46 PHE C C 173.090 . 1 508 147 46 PHE CA C 57.109 0.032 1 509 147 46 PHE CB C 43.672 0.031 1 510 147 46 PHE CD1 C 131.067 0.07 1 511 147 46 PHE CD2 C 131.067 0.07 1 512 147 46 PHE CE1 C 132.065 0.054 1 513 147 46 PHE CE2 C 132.065 0.054 1 514 147 46 PHE CZ C 130.406 0.04 1 515 147 46 PHE N N 118.060 0.015 1 516 148 47 VAL H H 9.581 0.005 1 517 148 47 VAL HA H 5.003 0.006 1 518 148 47 VAL HB H 1.885 0.008 1 519 148 47 VAL HG1 H 1.123 0.006 2 520 148 47 VAL HG2 H 1.275 0.004 2 521 148 47 VAL C C 174.748 . 1 522 148 47 VAL CA C 61.257 0.036 1 523 148 47 VAL CB C 37.548 0.057 1 524 148 47 VAL CG1 C 21.521 0.037 2 525 148 47 VAL CG2 C 22.673 0.02 2 526 148 47 VAL N N 117.989 0.026 1 527 149 48 LEU H H 9.465 0.012 1 528 149 48 LEU HA H 5.156 0.003 1 529 149 48 LEU HB2 H 1.330 0.01 2 530 149 48 LEU HB3 H 1.771 0.004 2 531 149 48 LEU HG H 1.399 0.008 1 532 149 48 LEU HD1 H 0.585 0.007 2 533 149 48 LEU HD2 H 0.548 0.01 2 534 149 48 LEU C C 174.902 . 1 535 149 48 LEU CA C 53.540 0.031 1 536 149 48 LEU CB C 44.874 0.024 1 537 149 48 LEU CG C 27.529 0.037 1 538 149 48 LEU CD1 C 24.567 0.027 2 539 149 48 LEU CD2 C 26.081 0.047 2 540 149 48 LEU N N 129.209 0.072 1 541 150 49 SER H H 9.188 0.007 1 542 150 49 SER HA H 5.355 0.007 1 543 150 49 SER HB2 H 3.339 0.013 2 544 150 49 SER HB3 H 3.364 0.014 2 545 150 49 SER C C 172.704 . 1 546 150 49 SER CA C 59.078 0.029 1 547 150 49 SER CB C 64.766 0.018 1 548 150 49 SER N N 125.778 0.063 1 549 151 50 VAL H H 8.941 0.008 1 550 151 50 VAL HA H 4.939 0.006 1 551 151 50 VAL HB H 1.685 0.007 1 552 151 50 VAL HG1 H 0.698 0.006 2 553 151 50 VAL HG2 H 0.692 0.006 2 554 151 50 VAL C C 174.399 . 1 555 151 50 VAL CA C 59.724 0.024 1 556 151 50 VAL CB C 36.079 0.031 1 557 151 50 VAL CG1 C 21.613 0.032 2 558 151 50 VAL CG2 C 20.650 0.018 2 559 151 50 VAL N N 122.761 0.031 1 560 152 51 ARG H H 9.106 0.005 1 561 152 51 ARG HA H 5.112 0.004 1 562 152 51 ARG HB2 H 1.440 0.004 2 563 152 51 ARG HB3 H 2.186 0.008 2 564 152 51 ARG HG2 H 1.435 0.006 2 565 152 51 ARG HG3 H 1.604 0.006 2 566 152 51 ARG HD2 H 2.618 0.013 2 567 152 51 ARG HD3 H 2.889 0.005 2 568 152 51 ARG HE H 7.217 0.005 1 569 152 51 ARG C C 175.186 . 1 570 152 51 ARG CA C 54.986 0.027 1 571 152 51 ARG CB C 31.752 0.042 1 572 152 51 ARG CG C 27.872 0.044 1 573 152 51 ARG CD C 43.455 0.017 1 574 152 51 ARG N N 128.822 0.034 1 575 152 51 ARG NE N 84.314 0.015 1 576 153 52 THR H H 8.884 0.007 1 577 153 52 THR HA H 4.767 0.003 1 578 153 52 THR HB H 4.261 0.005 1 579 153 52 THR HG2 H 1.194 0.004 1 580 153 52 THR C C 174.694 . 1 581 153 52 THR CA C 60.979 0.062 1 582 153 52 THR CB C 70.540 0.05 1 583 153 52 THR CG2 C 22.185 0.042 1 584 153 52 THR N N 122.072 0.031 1 585 154 53 GLY H H 9.915 0.018 1 586 154 53 GLY HA2 H 4.005 0.01 2 587 154 53 GLY HA3 H 4.158 0.006 2 588 154 53 GLY C C 173.131 . 1 589 154 53 GLY CA C 45.139 0.031 1 590 154 53 GLY N N 112.673 0.082 1 591 155 54 ASP H H 8.409 0.002 1 592 155 54 ASP HA H 4.641 0.004 1 593 155 54 ASP HB2 H 2.610 0.006 2 594 155 54 ASP HB3 H 2.690 0.006 2 595 155 54 ASP C C 176.107 . 1 596 155 54 ASP CA C 53.980 0.044 1 597 155 54 ASP CB C 42.318 0.018 1 598 155 54 ASP N N 120.996 0.04 1 599 156 55 ASP H H 8.555 0.003 1 600 156 55 ASP HA H 4.554 0.006 1 601 156 55 ASP HB2 H 2.636 0.01 2 602 156 55 ASP HB3 H 2.678 0.008 2 603 156 55 ASP C C 176.501 . 1 604 156 55 ASP CA C 54.971 0.022 1 605 156 55 ASP CB C 41.051 0.012 1 606 156 55 ASP N N 120.828 0.035 1 607 157 56 LYS H H 8.353 0.002 1 608 157 56 LYS HA H 4.330 0.002 1 609 157 56 LYS HB2 H 1.794 0.002 2 610 157 56 LYS HB3 H 1.894 0.002 2 611 157 56 LYS HG2 H 1.387 0.013 2 612 157 56 LYS HG3 H 1.439 0.005 2 613 157 56 LYS HD2 H 1.671 0.006 2 614 157 56 LYS HD3 H 1.672 0.005 2 615 157 56 LYS HE2 H 2.996 0.002 2 616 157 56 LYS HE3 H 2.996 0.002 2 617 157 56 LYS C C 177.144 . 1 618 157 56 LYS CA C 56.319 0.039 1 619 157 56 LYS CB C 32.687 0.044 1 620 157 56 LYS CG C 24.809 0.01 1 621 157 56 LYS CD C 29.004 0.006 1 622 157 56 LYS CE C 42.152 0.005 1 623 157 56 LYS N N 120.269 0.039 1 624 158 57 GLY H H 8.279 0.005 1 625 158 57 GLY HA2 H 3.926 0.012 2 626 158 57 GLY HA3 H 3.975 0.008 2 627 158 57 GLY C C 174.415 . 1 628 158 57 GLY CA C 45.594 0.013 1 629 158 57 GLY N N 109.331 0.035 1 630 159 58 GLU H H 8.477 0.005 1 631 159 58 GLU HA H 4.304 0.005 1 632 159 58 GLU HB2 H 1.942 0.004 2 633 159 58 GLU HB3 H 2.090 0.003 2 634 159 58 GLU HG2 H 2.246 0.007 2 635 159 58 GLU HG3 H 2.266 0.0 2 636 159 58 GLU C C 176.831 . 1 637 159 58 GLU CA C 56.873 0.029 1 638 159 58 GLU CB C 30.216 0.024 1 639 159 58 GLU CG C 36.325 0.022 1 640 159 58 GLU N N 120.701 0.047 1 641 160 59 SER H H 8.374 0.001 1 642 160 59 SER HA H 4.466 0.007 1 643 160 59 SER HB2 H 3.873 0.014 2 644 160 59 SER HB3 H 3.905 0.006 2 645 160 59 SER C C 174.688 . 1 646 160 59 SER CA C 58.349 0.031 1 647 160 59 SER CB C 63.891 0.015 1 648 160 59 SER N N 115.644 0.038 1 649 161 60 ASN H H 8.559 0.003 1 650 161 60 ASN HA H 4.720 0.002 1 651 161 60 ASN HB2 H 2.761 0.005 2 652 161 60 ASN HB3 H 2.876 0.004 2 653 161 60 ASN HD21 H 7.616 0.004 1 654 161 60 ASN HD22 H 6.931 0.003 1 655 161 60 ASN C C 175.111 . 1 656 161 60 ASN CA C 53.740 0.019 1 657 161 60 ASN CB C 38.751 0.032 1 658 161 60 ASN N N 120.460 0.016 1 659 161 60 ASN ND2 N 113.164 0.007 1 660 162 61 ASP H H 8.262 0.002 1 661 162 61 ASP HA H 4.571 0.005 1 662 162 61 ASP HB2 H 2.680 0.008 2 663 162 61 ASP HB3 H 2.708 0.008 2 664 162 61 ASP C C 176.764 . 1 665 162 61 ASP CA C 54.449 0.022 1 666 162 61 ASP CB C 41.058 0.011 1 667 162 61 ASP N N 119.274 0.051 1 668 163 62 GLY H H 8.271 0.003 1 669 163 62 GLY HA2 H 3.908 0.014 2 670 163 62 GLY HA3 H 3.979 0.006 2 671 163 62 GLY C C 174.209 . 1 672 163 62 GLY CA C 45.641 0.007 1 673 163 62 GLY N N 108.610 0.031 1 674 164 63 LYS H H 8.022 0.002 1 675 164 63 LYS HA H 4.408 0.009 1 676 164 63 LYS HB2 H 1.778 0.006 2 677 164 63 LYS HB3 H 1.839 0.004 2 678 164 63 LYS HG2 H 1.403 0.004 2 679 164 63 LYS HG3 H 1.403 0.004 2 680 164 63 LYS HD2 H 1.675 0.007 2 681 164 63 LYS HD3 H 1.678 0.009 2 682 164 63 LYS HE2 H 2.992 0.002 2 683 164 63 LYS HE3 H 2.992 0.002 2 684 164 63 LYS C C 176.577 . 1 685 164 63 LYS CA C 56.033 0.017 1 686 164 63 LYS CB C 33.295 0.028 1 687 164 63 LYS CG C 24.834 0.01 1 688 164 63 LYS CD C 29.055 0.047 1 689 164 63 LYS CE C 42.237 0.002 1 690 164 63 LYS N N 120.568 0.034 1 691 165 64 SER H H 8.313 0.002 1 692 165 64 SER HA H 4.632 0.006 1 693 165 64 SER HB2 H 3.743 0.011 2 694 165 64 SER HB3 H 3.767 0.007 2 695 165 64 SER C C 173.999 . 1 696 165 64 SER CA C 58.314 0.035 1 697 165 64 SER CB C 64.283 0.039 1 698 165 64 SER N N 117.305 0.045 1 699 166 65 LYS H H 8.704 0.003 1 700 166 65 LYS HA H 4.434 0.004 1 701 166 65 LYS HB2 H 1.668 0.003 2 702 166 65 LYS HB3 H 1.800 0.005 2 703 166 65 LYS HG2 H 1.330 0.008 2 704 166 65 LYS HG3 H 1.330 0.008 2 705 166 65 LYS HD2 H 1.577 0.008 2 706 166 65 LYS HD3 H 1.577 0.008 2 707 166 65 LYS HE2 H 2.908 0.007 1 708 166 65 LYS HE3 H 2.908 0.007 1 709 166 65 LYS C C 174.887 . 1 710 166 65 LYS CA C 56.000 0.038 1 711 166 65 LYS CB C 34.581 0.027 1 712 166 65 LYS CG C 24.598 0.04 1 713 166 65 LYS CD C 29.337 0.04 1 714 166 65 LYS CE C 42.258 0.05 1 715 166 65 LYS N N 123.266 0.026 1 716 167 66 VAL H H 8.279 0.004 1 717 167 66 VAL HA H 4.772 0.003 1 718 167 66 VAL HB H 1.676 0.005 1 719 167 66 VAL HG1 H 0.206 0.004 2 720 167 66 VAL HG2 H 0.781 0.004 2 721 167 66 VAL C C 174.197 . 1 722 167 66 VAL CA C 60.731 0.032 1 723 167 66 VAL CB C 34.422 0.021 1 724 167 66 VAL CG1 C 21.202 0.029 2 725 167 66 VAL CG2 C 22.535 0.021 2 726 167 66 VAL N N 122.393 0.041 1 727 168 67 THR H H 8.836 0.006 1 728 168 67 THR HA H 4.305 0.01 1 729 168 67 THR HB H 3.484 0.005 1 730 168 67 THR HG2 H 1.092 0.006 1 731 168 67 THR C C 171.659 . 1 732 168 67 THR CA C 61.864 0.056 1 733 168 67 THR CB C 70.148 0.026 1 734 168 67 THR CG2 C 22.845 0.044 1 735 168 67 THR N N 124.918 0.043 1 736 169 68 HIS H H 9.094 0.006 1 737 169 68 HIS HA H 5.295 0.009 1 738 169 68 HIS HB2 H 2.580 0.009 2 739 169 68 HIS HB3 H 2.856 0.012 2 740 169 68 HIS HD2 H 7.037 0.005 1 741 169 68 HIS HE1 H 7.550 0.004 1 742 169 68 HIS C C 174.061 . 1 743 169 68 HIS CA C 54.646 0.024 1 744 169 68 HIS CB C 33.838 0.035 1 745 169 68 HIS CD2 C 121.800 0.041 1 746 169 68 HIS CE1 C 137.887 0.048 1 747 169 68 HIS N N 125.922 0.032 1 748 170 69 VAL H H 9.594 0.007 1 749 170 69 VAL HA H 4.498 0.006 1 750 170 69 VAL HB H 2.078 0.004 1 751 170 69 VAL HG1 H 0.788 0.004 2 752 170 69 VAL HG2 H 0.936 0.004 2 753 170 69 VAL C C 174.933 . 1 754 170 69 VAL CA C 61.253 0.027 1 755 170 69 VAL CB C 34.996 0.028 1 756 170 69 VAL CG1 C 21.475 0.038 2 757 170 69 VAL CG2 C 21.333 0.027 2 758 170 69 VAL N N 124.809 0.032 1 759 171 70 MET H H 9.424 0.005 1 760 171 70 MET HA H 4.511 0.005 1 761 171 70 MET HB2 H 1.659 0.004 2 762 171 70 MET HB3 H 1.896 0.005 2 763 171 70 MET HG2 H 2.154 0.011 2 764 171 70 MET HG3 H 2.122 0.013 2 765 171 70 MET HE H 1.049 0.003 1 766 171 70 MET C C 175.021 . 1 767 171 70 MET CA C 56.169 0.03 1 768 171 70 MET CB C 31.905 0.043 1 769 171 70 MET CG C 31.802 0.013 1 770 171 70 MET CE C 15.414 0.02 1 771 171 70 MET N N 128.806 0.02 1 772 172 71 ILE H H 9.355 0.004 1 773 172 71 ILE HA H 4.816 0.007 1 774 172 71 ILE HB H 1.768 0.003 1 775 172 71 ILE HG12 H 1.774 0.006 2 776 172 71 ILE HG13 H 0.850 0.01 2 777 172 71 ILE HG2 H 1.126 0.004 1 778 172 71 ILE HD1 H 0.807 0.008 1 779 172 71 ILE C C 175.848 . 1 780 172 71 ILE CA C 59.543 0.018 1 781 172 71 ILE CB C 39.764 0.031 1 782 172 71 ILE CG1 C 26.529 0.042 1 783 172 71 ILE CG2 C 18.452 0.022 1 784 172 71 ILE CD1 C 15.186 0.027 1 785 172 71 ILE N N 127.495 0.015 1 786 173 72 ARG H H 8.614 0.005 1 787 173 72 ARG HA H 4.307 0.006 1 788 173 72 ARG HB2 H 1.786 0.007 2 789 173 72 ARG HB3 H 1.945 0.008 2 790 173 72 ARG HG2 H 1.470 0.007 2 791 173 72 ARG HG3 H 1.663 0.005 2 792 173 72 ARG HD2 H 3.108 0.005 2 793 173 72 ARG HD3 H 3.179 0.005 2 794 173 72 ARG HE H 8.603 0.007 1 795 173 72 ARG C C 175.839 . 1 796 173 72 ARG CA C 55.846 0.05 1 797 173 72 ARG CB C 31.482 0.032 1 798 173 72 ARG CG C 26.160 0.043 1 799 173 72 ARG CD C 43.944 0.026 1 800 173 72 ARG N N 126.684 0.029 1 801 173 72 ARG NE N 84.365 0.017 1 802 174 73 CYS H H 8.754 0.021 1 803 174 73 CYS HA H 5.030 0.006 1 804 174 73 CYS HB2 H 2.734 0.006 2 805 174 73 CYS HB3 H 3.224 0.007 2 806 174 73 CYS C C 174.717 . 1 807 174 73 CYS CA C 57.180 0.048 1 808 174 73 CYS CB C 27.962 0.03 1 809 174 73 CYS N N 124.784 0.062 1 810 175 74 GLN H H 8.635 0.007 1 811 175 74 GLN HA H 4.623 0.004 1 812 175 74 GLN HB2 H 1.843 0.01 2 813 175 74 GLN HB3 H 1.924 0.006 2 814 175 74 GLN HG2 H 2.209 0.003 2 815 175 74 GLN HG3 H 2.209 0.003 2 816 175 74 GLN HE21 H 6.623 0.003 1 817 175 74 GLN HE22 H 7.590 0.005 1 818 175 74 GLN C C 175.137 . 1 819 175 74 GLN CA C 54.896 0.031 1 820 175 74 GLN CB C 31.437 0.02 1 821 175 74 GLN CG C 33.766 0.024 1 822 175 74 GLN N N 127.415 0.039 1 823 175 74 GLN NE2 N 111.263 0.008 1 824 176 75 GLU H H 9.328 0.005 1 825 176 75 GLU HA H 3.774 0.003 1 826 176 75 GLU HB2 H 1.964 0.009 2 827 176 75 GLU HB3 H 2.105 0.006 2 828 176 75 GLU HG2 H 2.178 0.002 2 829 176 75 GLU HG3 H 2.107 0.002 2 830 176 75 GLU C C 174.933 . 1 831 176 75 GLU CA C 57.352 0.03 1 832 176 75 GLU CB C 27.513 0.03 1 833 176 75 GLU CG C 36.843 0.026 1 834 176 75 GLU N N 125.073 0.05 1 835 177 76 LEU H H 8.342 0.002 1 836 177 76 LEU HA H 3.479 0.004 1 837 177 76 LEU HB2 H 1.670 0.004 2 838 177 76 LEU HB3 H 2.116 0.003 2 839 177 76 LEU HG H 1.474 0.003 1 840 177 76 LEU HD1 H 0.911 0.003 2 841 177 76 LEU HD2 H 0.859 0.005 2 842 177 76 LEU C C 175.252 . 1 843 177 76 LEU CA C 56.573 0.036 1 844 177 76 LEU CB C 39.363 0.018 1 845 177 76 LEU CG C 27.151 0.021 1 846 177 76 LEU CD1 C 25.474 0.029 2 847 177 76 LEU CD2 C 22.905 0.033 2 848 177 76 LEU N N 109.118 0.037 1 849 178 77 LYS H H 7.540 0.009 1 850 178 77 LYS HA H 5.057 0.007 1 851 178 77 LYS HB2 H 1.576 0.005 2 852 178 77 LYS HB3 H 1.778 0.005 2 853 178 77 LYS HG2 H 1.369 0.007 2 854 178 77 LYS HG3 H 1.431 0.011 2 855 178 77 LYS HD2 H 1.375 0.005 2 856 178 77 LYS HD3 H 1.601 0.005 2 857 178 77 LYS HE2 H 2.918 0.004 2 858 178 77 LYS HE3 H 2.918 0.004 2 859 178 77 LYS C C 175.935 . 1 860 178 77 LYS CA C 53.948 0.029 1 861 178 77 LYS CB C 36.336 0.04 1 862 178 77 LYS CG C 25.103 0.021 1 863 178 77 LYS CD C 29.108 0.025 1 864 178 77 LYS CE C 42.474 0.041 1 865 178 77 LYS N N 118.075 0.108 1 866 179 78 TYR H H 9.322 0.004 1 867 179 78 TYR HA H 5.893 0.005 1 868 179 78 TYR HB2 H 2.584 0.007 2 869 179 78 TYR HB3 H 2.828 0.006 2 870 179 78 TYR HD1 H 6.941 0.006 1 871 179 78 TYR HD2 H 6.941 0.006 1 872 179 78 TYR HE1 H 6.792 0.004 1 873 179 78 TYR HE2 H 6.792 0.004 1 874 179 78 TYR C C 176.054 . 1 875 179 78 TYR CA C 56.823 0.037 1 876 179 78 TYR CB C 42.302 0.05 1 877 179 78 TYR CD1 C 132.439 0.047 1 878 179 78 TYR CD2 C 132.439 0.047 1 879 179 78 TYR CE1 C 118.521 0.025 1 880 179 78 TYR CE2 C 118.521 0.025 1 881 179 78 TYR N N 119.411 0.042 1 882 180 79 ASP H H 9.055 0.009 1 883 180 79 ASP HA H 5.168 0.004 1 884 180 79 ASP HB2 H 2.884 0.011 2 885 180 79 ASP HB3 H 3.060 0.005 2 886 180 79 ASP C C 175.002 . 1 887 180 79 ASP CA C 54.089 0.052 1 888 180 79 ASP CB C 44.561 0.018 1 889 180 79 ASP N N 119.225 0.031 1 890 181 80 VAL H H 7.837 0.008 1 891 181 80 VAL HA H 5.359 0.005 1 892 181 80 VAL HB H 2.558 0.006 1 893 181 80 VAL HG1 H 1.057 0.003 2 894 181 80 VAL HG2 H 0.846 0.003 2 895 181 80 VAL C C 176.164 . 1 896 181 80 VAL CA C 60.064 0.044 1 897 181 80 VAL CB C 30.161 0.038 1 898 181 80 VAL CG1 C 19.071 0.019 2 899 181 80 VAL CG2 C 22.136 0.034 2 900 181 80 VAL N N 109.680 0.055 1 901 182 81 GLY H H 9.090 0.005 1 902 182 81 GLY HA2 H 3.458 0.005 2 903 182 81 GLY HA3 H 4.440 0.006 2 904 182 81 GLY C C 173.527 . 1 905 182 81 GLY CA C 45.220 0.043 1 906 182 81 GLY N N 110.358 0.035 1 907 183 82 GLY H H 7.504 0.004 1 908 183 82 GLY HA2 H 3.300 0.005 2 909 183 82 GLY HA3 H 3.585 0.007 2 910 183 82 GLY C C 172.423 . 1 911 183 82 GLY CA C 43.647 0.021 1 912 183 82 GLY N N 107.055 0.034 1 913 184 83 GLY H H 8.213 0.002 1 914 184 83 GLY HA2 H 3.515 0.008 2 915 184 83 GLY HA3 H 3.679 0.008 2 916 184 83 GLY C C 173.670 . 1 917 184 83 GLY CA C 44.898 0.017 1 918 184 83 GLY N N 107.886 0.043 1 919 185 84 GLU H H 8.391 0.002 1 920 185 84 GLU HA H 3.818 0.003 1 921 185 84 GLU HB2 H 1.316 0.003 2 922 185 84 GLU HB3 H 1.535 0.004 2 923 185 84 GLU HG2 H 1.663 0.006 2 924 185 84 GLU HG3 H 1.865 0.006 2 925 185 84 GLU C C 174.130 . 1 926 185 84 GLU CA C 56.614 0.034 1 927 185 84 GLU CB C 30.096 0.02 1 928 185 84 GLU CG C 35.719 0.026 1 929 185 84 GLU N N 122.350 0.023 1 930 186 85 ARG H H 7.941 0.004 1 931 186 85 ARG HA H 4.947 0.004 1 932 186 85 ARG HB2 H 1.560 0.008 2 933 186 85 ARG HB3 H 1.508 0.012 2 934 186 85 ARG HG2 H 1.661 0.003 2 935 186 85 ARG HG3 H 1.487 0.002 2 936 186 85 ARG HD2 H 3.104 0.005 2 937 186 85 ARG HD3 H 3.024 0.005 2 938 186 85 ARG HE H 7.117 0.005 1 939 186 85 ARG C C 176.363 . 1 940 186 85 ARG CA C 54.356 0.016 1 941 186 85 ARG CB C 32.445 0.029 1 942 186 85 ARG CG C 27.331 0.022 1 943 186 85 ARG CD C 43.933 0.016 1 944 186 85 ARG N N 119.386 0.026 1 945 186 85 ARG NE N 84.882 0.014 1 946 187 86 PHE H H 9.476 0.005 1 947 187 86 PHE HA H 4.860 0.005 1 948 187 86 PHE HB2 H 2.836 0.007 2 949 187 86 PHE HB3 H 3.473 0.004 2 950 187 86 PHE HD1 H 7.377 0.004 1 951 187 86 PHE HD2 H 7.377 0.004 1 952 187 86 PHE HE1 H 7.006 0.008 1 953 187 86 PHE HE2 H 7.006 0.008 1 954 187 86 PHE HZ H 5.885 0.004 1 955 187 86 PHE C C 176.258 . 1 956 187 86 PHE CA C 57.725 0.023 1 957 187 86 PHE CB C 43.819 0.034 1 958 187 86 PHE CD1 C 131.708 0.069 1 959 187 86 PHE CD2 C 131.708 0.069 1 960 187 86 PHE CE1 C 131.238 0.041 1 961 187 86 PHE CE2 C 131.238 0.041 1 962 187 86 PHE CZ C 129.080 0.062 1 963 187 86 PHE N N 120.462 0.043 1 964 188 87 ASP H H 10.026 0.004 1 965 188 87 ASP HA H 4.940 0.004 1 966 188 87 ASP HB2 H 2.768 0.006 2 967 188 87 ASP HB3 H 2.987 0.004 2 968 188 87 ASP C C 175.398 . 1 969 188 87 ASP CA C 55.981 0.04 1 970 188 87 ASP CB C 41.842 0.035 1 971 188 87 ASP N N 120.499 0.052 1 972 189 88 SER H H 7.598 0.008 1 973 189 88 SER HA H 4.768 0.003 1 974 189 88 SER HB2 H 4.017 0.011 2 975 189 88 SER HB3 H 4.182 0.014 2 976 189 88 SER C C 173.898 . 1 977 189 88 SER CA C 56.440 0.016 1 978 189 88 SER CB C 66.595 0.021 1 979 189 88 SER N N 109.176 0.12 1 980 190 89 LEU H H 8.697 0.004 1 981 190 89 LEU HA H 3.592 0.005 1 982 190 89 LEU HB2 H 1.209 0.009 2 983 190 89 LEU HB3 H 1.425 0.012 2 984 190 89 LEU HG H 0.851 0.008 1 985 190 89 LEU HD1 H 0.210 0.005 2 986 190 89 LEU HD2 H 0.399 0.003 2 987 190 89 LEU C C 178.308 . 1 988 190 89 LEU CA C 57.195 0.03 1 989 190 89 LEU CB C 42.259 0.038 1 990 190 89 LEU CG C 26.505 0.047 1 991 190 89 LEU CD1 C 24.622 0.029 2 992 190 89 LEU CD2 C 24.622 0.027 2 993 190 89 LEU N N 122.571 0.08 1 994 191 90 THR H H 7.992 0.008 1 995 191 90 THR HA H 4.040 0.004 1 996 191 90 THR HB H 4.118 0.01 1 997 191 90 THR HG2 H 1.392 0.004 1 998 191 90 THR C C 175.399 . 1 999 191 90 THR CA C 67.204 0.026 1 1000 191 90 THR CB C 68.718 0.049 1 1001 191 90 THR CG2 C 22.171 0.032 1 1002 191 90 THR N N 114.591 0.047 1 1003 192 91 ASP H H 7.746 0.011 1 1004 192 91 ASP HA H 4.258 0.008 1 1005 192 91 ASP HB2 H 2.808 0.009 2 1006 192 91 ASP HB3 H 2.908 0.005 2 1007 192 91 ASP C C 178.021 . 1 1008 192 91 ASP CA C 57.243 0.025 1 1009 192 91 ASP CB C 40.534 0.022 1 1010 192 91 ASP N N 121.138 0.018 1 1011 193 92 LEU H H 7.025 0.008 1 1012 193 92 LEU HA H 2.251 0.005 1 1013 193 92 LEU HB2 H 1.758 0.012 2 1014 193 92 LEU HB3 H 1.375 0.009 2 1015 193 92 LEU HG H 1.644 0.01 1 1016 193 92 LEU HD1 H 0.667 0.003 2 1017 193 92 LEU HD2 H 1.077 0.006 2 1018 193 92 LEU C C 177.404 . 1 1019 193 92 LEU CA C 59.020 0.038 1 1020 193 92 LEU CB C 42.063 0.026 1 1021 193 92 LEU CG C 27.464 0.021 1 1022 193 92 LEU CD1 C 24.445 0.022 2 1023 193 92 LEU CD2 C 28.881 0.025 2 1024 193 92 LEU N N 122.510 0.011 1 1025 194 93 VAL H H 8.094 0.013 1 1026 194 93 VAL HA H 2.843 0.007 1 1027 194 93 VAL HB H 1.716 0.01 1 1028 194 93 VAL HG1 H 0.063 0.009 2 1029 194 93 VAL HG2 H 0.048 0.009 2 1030 194 93 VAL C C 177.179 . 1 1031 194 93 VAL CA C 67.442 0.038 1 1032 194 93 VAL CB C 31.371 0.028 1 1033 194 93 VAL CG1 C 22.569 0.041 2 1034 194 93 VAL CG2 C 20.990 0.022 2 1035 194 93 VAL N N 120.490 0.026 1 1036 195 94 GLU H H 8.263 0.008 1 1037 195 94 GLU HA H 3.787 0.005 1 1038 195 94 GLU HB2 H 2.006 0.007 2 1039 195 94 GLU HB3 H 2.005 0.007 2 1040 195 94 GLU HG2 H 2.381 0.005 2 1041 195 94 GLU HG3 H 2.468 0.004 2 1042 195 94 GLU C C 179.666 . 1 1043 195 94 GLU CA C 59.135 0.032 1 1044 195 94 GLU CB C 29.087 0.021 1 1045 195 94 GLU CG C 36.123 0.029 1 1046 195 94 GLU N N 116.251 0.023 1 1047 196 95 HIS H H 7.734 0.002 1 1048 196 95 HIS HA H 4.030 0.003 1 1049 196 95 HIS HB2 H 2.586 0.005 2 1050 196 95 HIS HB3 H 2.810 0.01 2 1051 196 95 HIS HD1 H 4.910 0.01 1 1052 196 95 HIS C C 178.593 . 1 1053 196 95 HIS CA C 60.669 0.036 1 1054 196 95 HIS CB C 30.716 0.067 1 1055 196 95 HIS N N 118.667 0.116 1 1056 197 96 TYR H H 7.920 0.015 1 1057 197 96 TYR HA H 4.611 0.003 1 1058 197 96 TYR HB2 H 2.273 0.006 2 1059 197 96 TYR HB3 H 3.252 0.006 2 1060 197 96 TYR HD1 H 7.468 0.006 1 1061 197 96 TYR HD2 H 7.468 0.006 1 1062 197 96 TYR HE1 H 7.024 0.007 1 1063 197 96 TYR HE2 H 7.024 0.007 1 1064 197 96 TYR C C 177.372 . 1 1065 197 96 TYR CA C 61.423 0.041 1 1066 197 96 TYR CB C 36.777 0.029 1 1067 197 96 TYR CD1 C 134.188 0.066 1 1068 197 96 TYR CD2 C 134.188 0.066 1 1069 197 96 TYR CE1 C 118.010 0.046 1 1070 197 96 TYR CE2 C 118.010 0.046 1 1071 197 96 TYR N N 117.696 0.016 1 1072 198 97 LYS H H 8.068 0.006 1 1073 198 97 LYS HA H 4.142 0.003 1 1074 198 97 LYS HB2 H 1.740 0.006 2 1075 198 97 LYS HB3 H 1.835 0.003 2 1076 198 97 LYS HG2 H 1.475 0.004 2 1077 198 97 LYS HG3 H 1.182 0.003 2 1078 198 97 LYS HD2 H 1.499 0.006 2 1079 198 97 LYS HD3 H 1.499 0.006 2 1080 198 97 LYS HE2 H 2.727 0.003 2 1081 198 97 LYS HE3 H 2.865 0.004 2 1082 198 97 LYS C C 178.121 . 1 1083 198 97 LYS CA C 59.105 0.024 1 1084 198 97 LYS CB C 33.166 0.023 1 1085 198 97 LYS CG C 25.225 0.026 1 1086 198 97 LYS CD C 30.232 0.023 1 1087 198 97 LYS CE C 41.520 0.033 1 1088 198 97 LYS N N 121.958 0.027 1 1089 199 98 LYS H H 6.859 0.008 1 1090 199 98 LYS HA H 4.173 0.003 1 1091 199 98 LYS HB2 H 1.780 0.011 2 1092 199 98 LYS HB3 H 1.665 0.005 2 1093 199 98 LYS HG2 H 1.379 0.008 2 1094 199 98 LYS HG3 H 1.476 0.003 2 1095 199 98 LYS HD2 H 1.656 0.001 2 1096 199 98 LYS HD3 H 1.655 0.001 2 1097 199 98 LYS HE2 H 2.977 0.002 1 1098 199 98 LYS HE3 H 2.977 0.002 1 1099 199 98 LYS C C 175.974 . 1 1100 199 98 LYS CA C 57.336 0.027 1 1101 199 98 LYS CB C 33.838 0.041 1 1102 199 98 LYS CG C 25.251 0.032 1 1103 199 98 LYS CD C 29.148 0.041 1 1104 199 98 LYS CE C 42.110 0.002 1 1105 199 98 LYS N N 117.171 0.064 1 1106 200 99 ASN H H 7.543 0.012 1 1107 200 99 ASN HA H 5.068 0.004 1 1108 200 99 ASN HB2 H 2.120 0.008 2 1109 200 99 ASN HB3 H 2.309 0.01 2 1110 200 99 ASN HD21 H 6.965 0.004 1 1111 200 99 ASN HD22 H 6.310 0.033 1 1112 200 99 ASN CA C 50.366 0.022 1 1113 200 99 ASN CB C 40.152 0.043 1 1114 200 99 ASN N N 117.601 0.053 1 1115 200 99 ASN ND2 N 116.088 0.011 1 1116 201 100 PRO HA H 4.715 0.005 1 1117 201 100 PRO HB2 H 2.098 0.002 2 1118 201 100 PRO HB3 H 1.653 0.005 2 1119 201 100 PRO HG2 H 1.956 0.006 2 1120 201 100 PRO HG3 H 1.956 0.006 2 1121 201 100 PRO HD2 H 3.457 0.004 2 1122 201 100 PRO HD3 H 3.654 0.004 2 1123 201 100 PRO C C 177.313 . 1 1124 201 100 PRO CA C 63.311 0.039 1 1125 201 100 PRO CB C 32.212 0.03 1 1126 201 100 PRO CG C 27.023 0.028 1 1127 201 100 PRO CD C 50.223 0.018 1 1128 202 101 MET H H 8.833 0.005 1 1129 202 101 MET HA H 4.416 0.004 1 1130 202 101 MET HB2 H 1.904 0.007 2 1131 202 101 MET HB3 H 1.818 0.009 2 1132 202 101 MET HG2 H 2.274 0.005 2 1133 202 101 MET HG3 H 2.292 0.01 2 1134 202 101 MET HE H 1.439 0.007 1 1135 202 101 MET C C 173.655 . 1 1136 202 101 MET CA C 55.242 0.047 1 1137 202 101 MET CB C 36.568 0.044 1 1138 202 101 MET CG C 32.959 0.011 1 1139 202 101 MET CE C 16.525 0.018 1 1140 202 101 MET N N 122.357 0.065 1 1141 203 102 VAL H H 8.463 0.004 1 1142 203 102 VAL HA H 4.712 0.005 1 1143 203 102 VAL HB H 1.790 0.004 1 1144 203 102 VAL HG1 H 0.828 0.007 2 1145 203 102 VAL HG2 H 0.868 0.004 2 1146 203 102 VAL C C 174.604 . 1 1147 203 102 VAL CA C 60.782 0.039 1 1148 203 102 VAL CB C 34.431 0.023 1 1149 203 102 VAL CG1 C 20.720 0.032 2 1150 203 102 VAL CG2 C 21.626 0.037 2 1151 203 102 VAL N N 120.947 0.024 1 1152 204 103 GLU H H 8.112 0.003 1 1153 204 103 GLU HA H 5.374 0.005 1 1154 204 103 GLU HB2 H 1.744 0.004 2 1155 204 103 GLU HB3 H 2.563 0.007 2 1156 204 103 GLU HG2 H 2.153 0.004 2 1157 204 103 GLU HG3 H 2.551 0.006 2 1158 204 103 GLU C C 178.909 . 1 1159 204 103 GLU CA C 54.173 0.02 1 1160 204 103 GLU CB C 31.835 0.035 1 1161 204 103 GLU CG C 35.300 0.022 1 1162 204 103 GLU N N 121.908 0.026 1 1163 205 104 THR H H 8.328 0.003 1 1164 205 104 THR HA H 3.739 0.003 1 1165 205 104 THR HB H 4.164 0.005 1 1166 205 104 THR HG2 H 1.249 0.003 1 1167 205 104 THR C C 175.720 . 1 1168 205 104 THR CA C 66.037 0.028 1 1169 205 104 THR CB C 69.301 0.038 1 1170 205 104 THR CG2 C 22.766 0.018 1 1171 205 104 THR N N 114.261 0.021 1 1172 206 105 LEU H H 8.443 0.005 1 1173 206 105 LEU HA H 4.414 0.006 1 1174 206 105 LEU HB2 H 1.684 0.01 2 1175 206 105 LEU HB3 H 2.295 0.005 2 1176 206 105 LEU HG H 1.693 0.006 1 1177 206 105 LEU HD1 H 0.859 0.006 2 1178 206 105 LEU HD2 H 0.950 0.003 2 1179 206 105 LEU C C 178.286 . 1 1180 206 105 LEU CA C 55.829 0.018 1 1181 206 105 LEU CB C 40.273 0.025 1 1182 206 105 LEU CG C 27.369 0.05 1 1183 206 105 LEU CD1 C 22.759 0.063 2 1184 206 105 LEU CD2 C 25.215 0.026 2 1185 206 105 LEU N N 120.666 0.069 1 1186 207 106 GLY H H 8.186 0.004 1 1187 207 106 GLY HA2 H 3.497 0.003 2 1188 207 106 GLY HA3 H 4.341 0.004 2 1189 207 106 GLY C C 174.637 . 1 1190 207 106 GLY CA C 45.253 0.018 1 1191 207 106 GLY N N 107.467 0.045 1 1192 208 107 THR H H 8.621 0.011 1 1193 208 107 THR HA H 4.085 0.004 1 1194 208 107 THR HB H 4.142 0.01 1 1195 208 107 THR HG2 H 1.138 0.009 1 1196 208 107 THR C C 172.965 . 1 1197 208 107 THR CA C 64.136 0.029 1 1198 208 107 THR CB C 68.677 0.031 1 1199 208 107 THR CG2 C 22.348 0.031 1 1200 208 107 THR N N 119.489 0.049 1 1201 209 108 VAL H H 8.537 0.005 1 1202 209 108 VAL HA H 4.296 0.009 1 1203 209 108 VAL HB H 2.055 0.004 1 1204 209 108 VAL HG1 H 1.010 0.005 2 1205 209 108 VAL HG2 H 0.836 0.004 2 1206 209 108 VAL C C 176.205 . 1 1207 209 108 VAL CA C 62.159 0.021 1 1208 209 108 VAL CB C 32.060 0.015 1 1209 209 108 VAL CG1 C 21.202 0.024 2 1210 209 108 VAL CG2 C 21.523 0.031 2 1211 209 108 VAL N N 126.993 0.05 1 1212 210 109 LEU H H 9.162 0.003 1 1213 210 109 LEU HA H 4.267 0.006 1 1214 210 109 LEU HB2 H 0.962 0.006 2 1215 210 109 LEU HB3 H 1.711 0.008 2 1216 210 109 LEU HG H 1.425 0.006 1 1217 210 109 LEU HD1 H 0.568 0.005 2 1218 210 109 LEU HD2 H 0.581 0.005 2 1219 210 109 LEU C C 174.347 . 1 1220 210 109 LEU CA C 53.227 0.042 1 1221 210 109 LEU CB C 39.791 0.027 1 1222 210 109 LEU CG C 26.890 0.028 1 1223 210 109 LEU CD1 C 24.376 0.022 2 1224 210 109 LEU CD2 C 25.877 0.032 2 1225 210 109 LEU N N 130.912 0.047 1 1226 211 110 GLN H H 7.337 0.005 1 1227 211 110 GLN HA H 4.272 0.006 1 1228 211 110 GLN HB2 H 1.797 0.011 2 1229 211 110 GLN HB3 H 1.839 0.006 2 1230 211 110 GLN HG2 H 2.126 0.003 2 1231 211 110 GLN HG3 H 2.269 0.005 2 1232 211 110 GLN HE21 H 7.522 0.005 1 1233 211 110 GLN HE22 H 6.929 0.002 1 1234 211 110 GLN C C 174.329 . 1 1235 211 110 GLN CA C 55.545 0.022 1 1236 211 110 GLN CB C 29.883 0.039 1 1237 211 110 GLN CG C 34.064 0.034 1 1238 211 110 GLN N N 121.872 0.028 1 1239 211 110 GLN NE2 N 111.626 0.021 1 1240 212 111 LEU H H 8.827 0.005 1 1241 212 111 LEU HA H 4.265 0.007 1 1242 212 111 LEU HB2 H 0.338 0.005 2 1243 212 111 LEU HB3 H 1.385 0.011 2 1244 212 111 LEU HG H 1.299 0.004 1 1245 212 111 LEU HD1 H 0.114 0.007 2 1246 212 111 LEU HD2 H 0.105 0.007 2 1247 212 111 LEU C C 176.193 . 1 1248 212 111 LEU CA C 53.382 0.059 1 1249 212 111 LEU CB C 39.972 0.031 1 1250 212 111 LEU CG C 26.464 0.025 1 1251 212 111 LEU CD1 C 23.551 0.022 2 1252 212 111 LEU CD2 C 24.906 0.02 2 1253 212 111 LEU N N 124.903 0.048 1 1254 213 112 LYS H H 9.380 0.005 1 1255 213 112 LYS HA H 4.443 0.005 1 1256 213 112 LYS HB2 H 1.939 0.004 2 1257 213 112 LYS HB3 H 1.624 0.007 2 1258 213 112 LYS HG2 H 1.366 0.005 2 1259 213 112 LYS HG3 H 1.366 0.004 2 1260 213 112 LYS HD2 H 1.738 0.008 2 1261 213 112 LYS HD3 H 1.738 0.008 2 1262 213 112 LYS HE2 H 2.991 0.01 2 1263 213 112 LYS HE3 H 2.991 0.01 2 1264 213 112 LYS C C 176.323 . 1 1265 213 112 LYS CA C 57.571 0.023 1 1266 213 112 LYS CB C 33.434 0.035 1 1267 213 112 LYS CG C 25.360 0.008 1 1268 213 112 LYS CD C 28.712 0.037 1 1269 213 112 LYS CE C 41.855 0.012 1 1270 213 112 LYS N N 123.306 0.058 1 1271 214 113 GLN H H 7.543 0.007 1 1272 214 113 GLN HA H 4.965 0.004 1 1273 214 113 GLN HB2 H 1.931 0.007 2 1274 214 113 GLN HB3 H 2.394 0.004 2 1275 214 113 GLN HG2 H 2.310 0.005 2 1276 214 113 GLN HG3 H 2.310 0.005 2 1277 214 113 GLN HE21 H 7.279 0.005 1 1278 214 113 GLN HE22 H 6.624 0.005 1 1279 214 113 GLN CA C 53.438 0.024 1 1280 214 113 GLN CB C 28.704 0.018 1 1281 214 113 GLN CG C 32.248 0.018 1 1282 214 113 GLN N N 114.604 0.03 1 1283 214 113 GLN NE2 N 112.561 0.014 1 1284 215 114 PRO HA H 3.283 0.005 1 1285 215 114 PRO HB2 H 1.730 0.004 2 1286 215 114 PRO HB3 H 1.834 0.01 2 1287 215 114 PRO HG2 H 2.067 0.004 2 1288 215 114 PRO HG3 H 2.148 0.006 2 1289 215 114 PRO HD2 H 3.825 0.007 2 1290 215 114 PRO HD3 H 3.689 0.005 2 1291 215 114 PRO C C 176.686 . 1 1292 215 114 PRO CA C 61.521 0.034 1 1293 215 114 PRO CB C 32.903 0.031 1 1294 215 114 PRO CG C 27.122 0.028 1 1295 215 114 PRO CD C 50.490 0.031 1 1296 216 115 LEU H H 8.583 0.008 1 1297 216 115 LEU HA H 4.580 0.006 1 1298 216 115 LEU HB2 H 1.797 0.006 2 1299 216 115 LEU HB3 H 1.063 0.006 2 1300 216 115 LEU HG H 1.508 0.006 1 1301 216 115 LEU HD1 H 0.741 0.009 2 1302 216 115 LEU HD2 H 0.783 0.006 2 1303 216 115 LEU C C 175.506 . 1 1304 216 115 LEU CA C 54.031 0.037 1 1305 216 115 LEU CB C 41.751 0.037 1 1306 216 115 LEU CG C 28.110 0.065 1 1307 216 115 LEU CD1 C 26.309 0.022 2 1308 216 115 LEU CD2 C 25.164 0.02 2 1309 216 115 LEU N N 125.644 0.039 1 1310 217 116 ASN H H 8.552 0.005 1 1311 217 116 ASN HA H 4.967 0.008 1 1312 217 116 ASN HB2 H 2.668 0.005 2 1313 217 116 ASN HB3 H 2.690 0.011 2 1314 217 116 ASN HD21 H 7.347 0.007 1 1315 217 116 ASN HD22 H 6.547 0.008 1 1316 217 116 ASN C C 176.989 . 1 1317 217 116 ASN CA C 52.915 0.049 1 1318 217 116 ASN CB C 39.657 0.038 1 1319 217 116 ASN N N 125.366 0.043 1 1320 217 116 ASN ND2 N 109.639 0.011 1 1321 218 117 THR H H 8.538 0.005 1 1322 218 117 THR HA H 3.973 0.006 1 1323 218 117 THR HB H 3.811 0.009 1 1324 218 117 THR HG2 H 0.667 0.01 1 1325 218 117 THR C C 174.601 . 1 1326 218 117 THR CA C 61.538 0.023 1 1327 218 117 THR CB C 69.778 0.023 1 1328 218 117 THR CG2 C 20.639 0.022 1 1329 218 117 THR N N 113.659 0.034 1 1330 219 118 THR H H 8.249 0.005 1 1331 219 118 THR HA H 4.355 0.003 1 1332 219 118 THR HB H 4.279 0.006 1 1333 219 118 THR HG2 H 1.196 0.004 1 1334 219 118 THR C C 173.891 . 1 1335 219 118 THR CA C 61.793 0.027 1 1336 219 118 THR CB C 69.732 0.042 1 1337 219 118 THR CG2 C 21.611 0.022 1 1338 219 118 THR N N 115.144 0.021 1 1339 220 119 ARG H H 7.880 0.005 1 1340 220 119 ARG HA H 4.150 0.002 1 1341 220 119 ARG HB2 H 1.694 0.003 2 1342 220 119 ARG HB3 H 1.818 0.003 2 1343 220 119 ARG HG2 H 1.569 0.01 2 1344 220 119 ARG HG3 H 1.569 0.01 2 1345 220 119 ARG HD2 H 3.175 0.003 2 1346 220 119 ARG HD3 H 3.175 0.003 2 1347 220 119 ARG CA C 57.611 0.018 1 1348 220 119 ARG CB C 31.507 0.023 1 1349 220 119 ARG CG C 27.181 0.027 1 1350 220 119 ARG CD C 43.553 0.031 1 1351 220 119 ARG N N 128.208 0.02 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '3D NOESY-13C HSQC' '3D 13C/15N-filtered NOESY-13C HSQC' '2D 13C/15N-filtered 1H-1H NOESY' '2D 13C/15N-filtered 1H-1H TOCSY' '3D NOESY-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 -4 1 GLU H H 8.347 0.002 1 2 -4 1 GLU HA H 4.258 0.003 1 3 -4 1 GLU HB2 H 2.041 0.008 2 4 -4 1 GLU HB3 H 1.895 0.004 2 5 -4 1 GLU HG2 H 2.288 0.001 2 6 -4 1 GLU HG3 H 2.251 0.008 2 7 -3 2 GLN H H 8.405 0.001 1 8 -3 2 GLN HA H 4.464 0.003 1 9 -3 2 GLN HB2 H 1.998 0.003 2 10 -3 2 GLN HB3 H 2.126 0.003 2 11 -3 2 GLN HG2 H 2.367 0.004 1 12 -3 2 GLN HE21 H 7.639 0.002 1 13 -3 2 GLN HE22 H 6.890 0.003 1 14 -2 3 THR H H 8.535 0.002 1 15 -2 3 THR HA H 3.737 0.002 1 16 -2 3 THR HB H 3.873 0.004 1 17 -2 3 THR HG1 H 8.190 0.003 1 18 -2 3 THR HG2 H 0.095 0.005 1 19 -1 4 GLU H H 8.494 0.002 1 20 -1 4 GLU HA H 4.368 0.003 1 21 -1 4 GLU HB2 H 1.987 0.003 2 22 -1 4 GLU HB3 H 1.899 0.003 2 23 -1 4 GLU HG2 H 2.264 0.004 2 24 -1 4 GLU HG3 H 2.147 0.009 2 25 0 5 PTR H H 8.622 0.007 1 26 0 5 PTR HA H 4.857 0.008 1 27 0 5 PTR HB2 H 3.249 0.005 2 28 0 5 PTR HB3 H 2.804 0.007 2 29 0 5 PTR HD1 H 7.030 0.006 1 30 0 5 PTR HE1 H 6.829 0.007 1 31 1 6 ALA H H 8.995 0.005 1 32 1 6 ALA HA H 4.491 0.006 1 33 1 6 ALA HB H 1.373 0.008 1 34 2 7 THR H H 9.093 0.003 1 35 2 7 THR HA H 4.134 0.005 1 36 2 7 THR HB H 4.569 0.01 1 37 2 7 THR HG2 H 1.243 0.004 1 38 3 8 ILE H H 8.615 0.005 1 39 3 8 ILE HA H 4.268 0.006 1 40 3 8 ILE HB H 1.889 0.004 1 41 3 8 ILE HG12 H 1.662 0.01 2 42 3 8 ILE HG13 H 1.359 0.008 2 43 3 8 ILE HG2 H 0.348 0.004 1 44 3 8 ILE HD1 H 0.444 0.007 1 45 4 9 VAL H H 8.255 0.004 1 46 4 9 VAL HA H 4.004 0.006 1 47 4 9 VAL HB H 1.785 0.006 1 48 4 9 VAL HG1 H 0.776 0.002 2 49 4 9 VAL HG2 H 0.722 0.004 2 50 5 10 PHE H H 8.488 0.001 1 51 5 10 PHE HA H 4.965 0.003 1 52 5 10 PHE HB2 H 3.235 0.002 2 53 5 10 PHE HB3 H 2.800 0.008 2 54 5 10 PHE HD1 H 7.315 0.004 1 55 5 10 PHE HD2 H 7.315 0.004 1 56 5 10 PHE HE1 H 7.061 0.016 1 57 5 10 PHE HE2 H 7.061 0.016 1 58 5 10 PHE HZ H 7.221 0.005 1 59 6 11 PRO HA H 4.436 0.003 1 60 6 11 PRO HB2 H 2.360 0.001 2 61 6 11 PRO HB3 H 2.145 0.002 2 62 6 11 PRO HG2 H 2.077 0.003 2 63 6 11 PRO HG3 H 2.022 0.005 2 64 6 11 PRO HD2 H 3.905 0.006 1 stop_ save_