data_28046 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RalA.GMPPNP ; _BMRB_accession_number 28046 _BMRB_flat_file_name bmr28046.str _Entry_type original _Submission_date 2019-11-25 _Accession_date 2019-11-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignments of RalA Q72L mutant. Truncated at residue 184.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shafiq Arooj . Dr 2 Owen Darerca . Dr stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 993 "13C chemical shifts" 583 "15N chemical shifts" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-17 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 28047 RalA.GDP stop_ _Original_release_date 2019-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments for the active and inactive conformations of the small G protein RalA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31916136 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shafiq Arooj . . 2 Campbell Louise J. . 3 Owen Darerca . . 4 Mott Helen R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 87 _Page_last 91 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RalA.PNP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RalA $RalA PNP $entity_GNP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RalA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RalA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 184 _Mol_residue_sequence ; MAANKPKGQNSLALHKVIMV GSGGVGKSALTLQFMYDEFV EDYEPTKADSYRKKVVLDGE EVQIDILDTAGLEDYAAIRD NYFRSGEGFLCVFSITEMES FAATADFREQILRVKEDENV PFLLVGNKSDLEDKRQVSVE EAKNRADQWNVNYVETSAKT RANVDKVFFDLMREIRARKM EDSK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 ASN 5 LYS 6 PRO 7 LYS 8 GLY 9 GLN 10 ASN 11 SER 12 LEU 13 ALA 14 LEU 15 HIS 16 LYS 17 VAL 18 ILE 19 MET 20 VAL 21 GLY 22 SER 23 GLY 24 GLY 25 VAL 26 GLY 27 LYS 28 SER 29 ALA 30 LEU 31 THR 32 LEU 33 GLN 34 PHE 35 MET 36 TYR 37 ASP 38 GLU 39 PHE 40 VAL 41 GLU 42 ASP 43 TYR 44 GLU 45 PRO 46 THR 47 LYS 48 ALA 49 ASP 50 SER 51 TYR 52 ARG 53 LYS 54 LYS 55 VAL 56 VAL 57 LEU 58 ASP 59 GLY 60 GLU 61 GLU 62 VAL 63 GLN 64 ILE 65 ASP 66 ILE 67 LEU 68 ASP 69 THR 70 ALA 71 GLY 72 LEU 73 GLU 74 ASP 75 TYR 76 ALA 77 ALA 78 ILE 79 ARG 80 ASP 81 ASN 82 TYR 83 PHE 84 ARG 85 SER 86 GLY 87 GLU 88 GLY 89 PHE 90 LEU 91 CYS 92 VAL 93 PHE 94 SER 95 ILE 96 THR 97 GLU 98 MET 99 GLU 100 SER 101 PHE 102 ALA 103 ALA 104 THR 105 ALA 106 ASP 107 PHE 108 ARG 109 GLU 110 GLN 111 ILE 112 LEU 113 ARG 114 VAL 115 LYS 116 GLU 117 ASP 118 GLU 119 ASN 120 VAL 121 PRO 122 PHE 123 LEU 124 LEU 125 VAL 126 GLY 127 ASN 128 LYS 129 SER 130 ASP 131 LEU 132 GLU 133 ASP 134 LYS 135 ARG 136 GLN 137 VAL 138 SER 139 VAL 140 GLU 141 GLU 142 ALA 143 LYS 144 ASN 145 ARG 146 ALA 147 ASP 148 GLN 149 TRP 150 ASN 151 VAL 152 ASN 153 TYR 154 VAL 155 GLU 156 THR 157 SER 158 ALA 159 LYS 160 THR 161 ARG 162 ALA 163 ASN 164 VAL 165 ASP 166 LYS 167 VAL 168 PHE 169 PHE 170 ASP 171 LEU 172 MET 173 ARG 174 GLU 175 ILE 176 ARG 177 ALA 178 ARG 179 LYS 180 MET 181 GLU 182 ASP 183 SER 184 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GNP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _BMRB_code GNP _PDB_code GNP _Molecular_mass 522.196 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? N3B N3B N . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HNB3 HNB3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'2 H5'2 H . 0 . ? H5'1 H5'1 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG N3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING N3B PB ? ? SING N3B HNB3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'2 ? ? SING C5' H5'1 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RalA 'cotton-top tamarin' 9490 Eukaryota metazoa Saguinus Oedipus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $RalA 'recombinant technology' . Escherichia coli . pGex6P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RalA 0.26 mM [U-15N] GMPPNP 0.26 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RalA 0.45 mM '[U-15N; U-13C]' $entity_GNP 0.45 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_nucleotide _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PNP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GNP H1 H 12.985 0.011 1 2 1 1 GNP H1' H 5.943 0.002 1 3 1 1 GNP H8 H 7.871 0.000 1 4 1 1 GNP H21 H 6.277 0.009 1 5 1 1 GNP H22 H 6.277 0.009 1 stop_ save_ save_Protein _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RalA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 11 11 SER CA C 58.084 0.009 1 2 11 11 SER CB C 63.548 0.010 1 3 12 12 LEU H H 8.168 0.008 1 4 12 12 LEU HA H 4.149 0.006 1 5 12 12 LEU HB2 H 1.476 0.003 2 6 12 12 LEU HB3 H 1.561 0.008 2 7 12 12 LEU HG H 1.594 0.007 1 8 12 12 LEU HD1 H 0.769 0.009 2 9 12 12 LEU HD2 H 0.775 0.005 2 10 12 12 LEU CA C 55.161 0.065 1 11 12 12 LEU CB C 41.927 0.023 1 12 12 12 LEU CG C 27.052 0.014 1 13 12 12 LEU CD1 C 23.769 0.043 2 14 12 12 LEU CD2 C 24.999 0.029 2 15 12 12 LEU N N 123.378 0.036 1 16 13 13 ALA H H 8.271 0.006 1 17 13 13 ALA HA H 4.075 0.003 1 18 13 13 ALA HB H 1.140 0.004 1 19 13 13 ALA CA C 51.823 0.036 1 20 13 13 ALA CB C 19.173 0.039 1 21 13 13 ALA N N 122.650 0.044 1 22 14 14 LEU H H 7.186 0.010 1 23 14 14 LEU HA H 4.865 0.007 1 24 14 14 LEU HB2 H 1.129 0.008 2 25 14 14 LEU HB3 H 1.435 0.006 2 26 14 14 LEU HG H 1.041 0.006 1 27 14 14 LEU HD1 H 0.544 0.004 2 28 14 14 LEU HD2 H 0.642 0.018 2 29 14 14 LEU CA C 53.148 0.076 1 30 14 14 LEU CB C 44.160 0.053 1 31 14 14 LEU CG C 27.537 0.038 1 32 14 14 LEU CD1 C 23.711 0.022 2 33 14 14 LEU CD2 C 25.491 0.034 2 34 14 14 LEU N N 122.765 0.031 1 35 15 15 HIS H H 8.513 0.008 1 36 15 15 HIS HA H 5.292 0.008 1 37 15 15 HIS HB2 H 2.617 0.019 2 38 15 15 HIS HB3 H 2.724 0.019 2 39 15 15 HIS HD2 H 6.549 0.005 1 40 15 15 HIS HE1 H 7.360 0.000 1 41 15 15 HIS CA C 53.294 0.054 1 42 15 15 HIS CB C 32.685 0.062 1 43 15 15 HIS CD2 C 116.402 0.118 1 44 15 15 HIS CE1 C 138.468 0.000 1 45 15 15 HIS N N 125.455 0.036 1 46 16 16 LYS H H 8.662 0.007 1 47 16 16 LYS HA H 4.810 0.007 1 48 16 16 LYS HB2 H 1.530 0.011 2 49 16 16 LYS HB3 H 1.871 0.018 2 50 16 16 LYS HG2 H 1.062 0.004 2 51 16 16 LYS HG3 H 1.290 0.005 2 52 16 16 LYS HD2 H 1.542 0.010 2 53 16 16 LYS HD3 H 1.591 0.010 2 54 16 16 LYS HE2 H 2.775 0.017 2 55 16 16 LYS HE3 H 2.805 0.014 2 56 16 16 LYS CA C 56.205 0.028 1 57 16 16 LYS CB C 32.737 0.028 1 58 16 16 LYS CG C 24.939 0.029 1 59 16 16 LYS CD C 29.326 0.009 1 60 16 16 LYS CE C 41.829 0.004 1 61 16 16 LYS N N 123.817 0.034 1 62 17 17 VAL H H 9.404 0.010 1 63 17 17 VAL HA H 4.278 0.008 1 64 17 17 VAL HB H 1.826 0.008 1 65 17 17 VAL HG1 H 0.572 0.009 2 66 17 17 VAL HG2 H 0.647 0.010 2 67 17 17 VAL CA C 60.748 0.080 1 68 17 17 VAL CB C 34.327 0.030 1 69 17 17 VAL CG1 C 21.048 0.061 2 70 17 17 VAL CG2 C 21.183 0.039 2 71 17 17 VAL N N 126.793 0.018 1 72 18 18 ILE H H 7.970 0.005 1 73 18 18 ILE HA H 4.625 0.013 1 74 18 18 ILE HB H 1.656 0.007 1 75 18 18 ILE HG12 H 1.056 0.007 2 76 18 18 ILE HG13 H 1.023 0.023 2 77 18 18 ILE HG2 H 0.904 0.008 1 78 18 18 ILE HD1 H 0.640 0.005 1 79 18 18 ILE CA C 58.775 0.092 1 80 18 18 ILE CB C 38.044 0.040 1 81 18 18 ILE CG1 C 27.626 0.059 1 82 18 18 ILE CG2 C 17.379 0.037 1 83 18 18 ILE CD1 C 12.403 0.027 1 84 18 18 ILE N N 125.451 0.027 1 85 19 19 MET H H 8.250 0.004 1 86 19 19 MET HA H 5.022 0.004 1 87 19 19 MET HB2 H 1.634 0.008 1 88 19 19 MET HB3 H 1.634 0.008 1 89 19 19 MET HG2 H 2.344 0.006 2 90 19 19 MET HG3 H 2.497 0.005 2 91 19 19 MET HE H 1.819 0.004 1 92 19 19 MET CA C 52.697 0.070 1 93 19 19 MET CB C 30.587 0.007 1 94 19 19 MET CG C 30.584 0.005 1 95 19 19 MET CE C 15.915 0.019 1 96 19 19 MET N N 123.386 0.053 1 97 20 20 VAL H H 8.824 0.005 1 98 20 20 VAL HA H 4.521 0.005 1 99 20 20 VAL HB H 1.702 0.007 1 100 20 20 VAL HG1 H 0.621 0.006 2 101 20 20 VAL HG2 H 0.723 0.004 2 102 20 20 VAL CA C 59.161 0.066 1 103 20 20 VAL CB C 34.960 0.049 1 104 20 20 VAL CG1 C 20.406 0.042 2 105 20 20 VAL CG2 C 22.327 0.057 2 106 20 20 VAL N N 119.004 0.027 1 107 21 21 GLY H H 6.913 0.013 1 108 21 21 GLY HA2 H 3.377 0.000 2 109 21 21 GLY HA3 H 3.965 0.008 2 110 21 21 GLY CA C 44.826 0.017 1 111 21 21 GLY N N 109.644 0.014 1 112 22 22 SER H H 9.735 0.005 1 113 22 22 SER HA H 4.478 0.003 1 114 22 22 SER HB2 H 3.930 0.011 2 115 22 22 SER HB3 H 3.978 0.008 2 116 22 22 SER CA C 59.833 0.098 1 117 22 22 SER CB C 63.737 0.043 1 118 22 22 SER N N 118.659 0.037 1 119 23 23 GLY H H 8.545 0.001 1 120 23 23 GLY HA2 H 3.684 0.006 2 121 23 23 GLY HA3 H 4.721 0.000 2 122 23 23 GLY CA C 46.643 0.072 1 123 23 23 GLY N N 107.014 0.021 1 124 24 24 GLY H H 9.006 0.006 1 125 24 24 GLY HA2 H 4.047 0.001 1 126 24 24 GLY HA3 H 4.047 0.001 1 127 24 24 GLY CA C 45.948 0.066 1 128 24 24 GLY N N 113.510 0.032 1 129 25 25 VAL H H 7.230 0.004 1 130 25 25 VAL HA H 3.739 0.009 1 131 25 25 VAL HB H 1.873 0.005 1 132 25 25 VAL HG1 H 0.877 0.004 2 133 25 25 VAL HG2 H 1.005 0.003 2 134 25 25 VAL CA C 62.831 0.107 1 135 25 25 VAL CB C 31.651 0.036 1 136 25 25 VAL CG1 C 17.328 0.060 2 137 25 25 VAL CG2 C 22.375 0.031 2 138 25 25 VAL N N 111.528 0.035 1 139 26 26 GLY H H 8.230 0.005 1 140 26 26 GLY HA2 H 4.309 0.002 2 141 26 26 GLY HA3 H 4.533 0.000 2 142 26 26 GLY CA C 45.424 0.023 1 143 26 26 GLY N N 106.737 0.036 1 144 27 27 LYS H H 9.047 0.006 1 145 27 27 LYS HA H 3.555 0.014 1 146 27 27 LYS HB2 H 1.589 0.016 2 147 27 27 LYS HB3 H 2.359 0.016 2 148 27 27 LYS HG2 H 0.894 0.000 2 149 27 27 LYS HG3 H 1.289 0.000 2 150 27 27 LYS CA C 60.786 0.044 1 151 27 27 LYS CB C 29.696 0.026 1 152 27 27 LYS N N 123.263 0.069 1 153 28 28 SER H H 9.527 0.002 1 154 28 28 SER HA H 4.280 0.017 1 155 28 28 SER HB2 H 3.639 0.000 1 156 28 28 SER CA C 61.306 0.028 1 157 28 28 SER N N 120.101 0.028 1 158 29 29 ALA H H 9.309 0.006 1 159 29 29 ALA HA H 4.013 0.014 1 160 29 29 ALA HB H 1.370 0.008 1 161 29 29 ALA CA C 54.380 0.031 1 162 29 29 ALA CB C 18.588 0.056 1 163 29 29 ALA N N 125.671 0.002 1 164 30 30 LEU H H 8.701 0.004 1 165 30 30 LEU HA H 3.852 0.006 1 166 30 30 LEU HB2 H 1.119 0.006 2 167 30 30 LEU HB3 H 2.075 0.009 2 168 30 30 LEU HG H 1.810 0.010 1 169 30 30 LEU HD1 H 0.540 0.007 2 170 30 30 LEU HD2 H 0.737 0.007 2 171 30 30 LEU CA C 58.540 0.057 1 172 30 30 LEU CB C 43.182 0.073 1 173 30 30 LEU CG C 27.351 0.040 1 174 30 30 LEU CD1 C 26.235 0.027 2 175 30 30 LEU CD2 C 24.025 0.045 2 176 30 30 LEU N N 119.347 0.032 1 177 31 31 THR H H 7.508 0.007 1 178 31 31 THR HA H 3.327 0.006 1 179 31 31 THR HB H 4.093 0.007 1 180 31 31 THR HG1 H 4.205 0.006 1 181 31 31 THR HG2 H 0.403 0.008 1 182 31 31 THR CA C 68.184 0.093 1 183 31 31 THR CB C 67.936 0.060 1 184 31 31 THR CG2 C 21.447 0.032 1 185 31 31 THR N N 116.479 0.053 1 186 32 32 LEU H H 8.913 0.009 1 187 32 32 LEU HA H 3.618 0.005 1 188 32 32 LEU HB2 H 1.386 0.007 2 189 32 32 LEU HB3 H 1.852 0.006 2 190 32 32 LEU HG H 1.576 0.012 1 191 32 32 LEU HD1 H 0.622 0.013 2 192 32 32 LEU HD2 H 0.703 0.009 2 193 32 32 LEU CA C 58.106 0.039 1 194 32 32 LEU CB C 40.577 0.027 1 195 32 32 LEU CG C 27.145 0.026 1 196 32 32 LEU CD1 C 24.921 0.071 2 197 32 32 LEU CD2 C 22.195 0.018 2 198 32 32 LEU N N 120.283 0.055 1 199 33 33 GLN H H 7.846 0.007 1 200 33 33 GLN HA H 4.388 0.006 1 201 33 33 GLN HB2 H 2.020 0.012 2 202 33 33 GLN HB3 H 2.302 0.007 2 203 33 33 GLN HG2 H 2.535 0.012 2 204 33 33 GLN HG3 H 2.309 0.011 2 205 33 33 GLN HE21 H 6.487 0.004 1 206 33 33 GLN HE22 H 7.703 0.006 1 207 33 33 GLN CA C 58.236 0.098 1 208 33 33 GLN CB C 30.120 0.083 1 209 33 33 GLN CG C 30.826 0.020 1 210 33 33 GLN N N 120.249 0.030 1 211 33 33 GLN NE2 N 107.430 0.038 1 212 34 34 PHE H H 7.940 0.008 1 213 34 34 PHE HA H 3.763 0.006 1 214 34 34 PHE HB2 H 2.168 0.010 2 215 34 34 PHE HB3 H 2.550 0.007 2 216 34 34 PHE HD1 H 6.464 0.010 1 217 34 34 PHE HD2 H 6.464 0.010 1 218 34 34 PHE HE1 H 6.885 0.004 1 219 34 34 PHE HE2 H 6.885 0.004 1 220 34 34 PHE HZ H 6.616 0.004 1 221 34 34 PHE CA C 61.162 0.080 1 222 34 34 PHE CB C 39.540 0.053 1 223 34 34 PHE CD1 C 131.423 0.041 1 224 34 34 PHE CD2 C 131.423 0.041 1 225 34 34 PHE CE1 C 130.218 0.048 1 226 34 34 PHE CE2 C 130.218 0.048 1 227 34 34 PHE CZ C 127.325 0.067 1 228 34 34 PHE N N 119.468 0.048 1 229 35 35 MET H H 8.457 0.005 1 230 35 35 MET HA H 3.533 0.008 1 231 35 35 MET HB2 H 1.129 0.015 2 232 35 35 MET HB3 H 0.149 0.008 2 233 35 35 MET HG2 H 1.929 0.007 2 234 35 35 MET HG3 H 1.746 0.007 2 235 35 35 MET HE H 1.691 0.003 1 236 35 35 MET CA C 55.762 0.051 1 237 35 35 MET CB C 30.031 0.040 1 238 35 35 MET CG C 31.630 0.025 1 239 35 35 MET CE C 15.324 0.028 1 240 35 35 MET N N 114.158 0.047 1 241 36 36 TYR H H 7.846 0.005 1 242 36 36 TYR HA H 4.887 0.006 1 243 36 36 TYR HB2 H 2.545 0.006 2 244 36 36 TYR HB3 H 3.359 0.008 2 245 36 36 TYR HD1 H 7.012 0.006 1 246 36 36 TYR HD2 H 7.012 0.006 1 247 36 36 TYR HE1 H 6.707 0.006 1 248 36 36 TYR HE2 H 6.707 0.006 1 249 36 36 TYR CA C 56.064 0.061 1 250 36 36 TYR CB C 40.122 0.057 1 251 36 36 TYR CD1 C 133.217 0.098 1 252 36 36 TYR CD2 C 133.217 0.098 1 253 36 36 TYR CE1 C 117.693 0.042 1 254 36 36 TYR CE2 C 117.693 0.042 1 255 36 36 TYR N N 115.152 0.039 1 256 37 37 ASP H H 8.157 0.004 1 257 37 37 ASP HA H 4.688 0.004 1 258 37 37 ASP HB2 H 2.766 0.018 2 259 37 37 ASP HB3 H 2.832 0.010 2 260 37 37 ASP CA C 55.126 0.067 1 261 37 37 ASP CB C 38.993 0.047 1 262 37 37 ASP N N 117.831 0.030 1 263 38 38 GLU H H 6.789 0.012 1 264 38 38 GLU HA H 4.521 0.003 1 265 38 38 GLU HB2 H 1.493 0.006 2 266 38 38 GLU HB3 H 1.693 0.006 2 267 38 38 GLU HG2 H 1.940 0.010 2 268 38 38 GLU HG3 H 2.004 0.008 2 269 38 38 GLU CA C 54.293 0.064 1 270 38 38 GLU CB C 33.488 0.077 1 271 38 38 GLU CG C 35.190 0.035 1 272 38 38 GLU N N 114.859 0.035 1 273 39 39 PHE H H 8.427 0.008 1 274 39 39 PHE HA H 4.802 0.006 1 275 39 39 PHE HB2 H 2.733 0.003 2 276 39 39 PHE HB3 H 2.910 0.002 2 277 39 39 PHE HD1 H 6.953 0.005 1 278 39 39 PHE HD2 H 6.953 0.005 1 279 39 39 PHE HE1 H 6.404 0.008 1 280 39 39 PHE HE2 H 6.404 0.008 1 281 39 39 PHE HZ H 6.589 0.004 1 282 39 39 PHE CA C 55.987 0.082 1 283 39 39 PHE CB C 40.107 0.073 1 284 39 39 PHE CD1 C 131.704 0.083 1 285 39 39 PHE CD2 C 131.704 0.083 1 286 39 39 PHE CE1 C 129.657 0.072 1 287 39 39 PHE CE2 C 129.657 0.072 1 288 39 39 PHE CZ C 129.579 0.015 1 289 39 39 PHE N N 121.898 0.051 1 290 40 40 VAL H H 7.771 0.004 1 291 40 40 VAL HA H 3.771 0.004 1 292 40 40 VAL HB H 1.658 0.005 1 293 40 40 VAL HG1 H 0.639 0.005 2 294 40 40 VAL HG2 H 0.650 0.007 2 295 40 40 VAL CA C 60.794 0.046 1 296 40 40 VAL CB C 32.668 0.039 1 297 40 40 VAL CG1 C 20.101 0.036 2 298 40 40 VAL CG2 C 20.600 0.064 2 299 40 40 VAL N N 127.989 0.031 1 300 41 41 GLU H H 7.900 0.006 1 301 41 41 GLU HA H 3.670 0.003 1 302 41 41 GLU HB2 H 1.664 0.003 2 303 41 41 GLU HB3 H 1.835 0.003 2 304 41 41 GLU HG2 H 2.015 0.009 2 305 41 41 GLU HG3 H 2.032 0.005 2 306 41 41 GLU CA C 57.082 0.043 1 307 41 41 GLU CB C 30.504 0.080 1 308 41 41 GLU CG C 36.613 0.007 1 309 41 41 GLU N N 124.129 0.038 1 310 42 42 ASP H H 7.749 0.002 1 311 42 42 ASP HA H 4.464 0.008 1 312 42 42 ASP HB2 H 2.446 0.005 2 313 42 42 ASP HB3 H 2.541 0.004 2 314 42 42 ASP CA C 53.940 0.051 1 315 42 42 ASP CB C 40.879 0.016 1 316 42 42 ASP N N 118.928 0.047 1 317 50 50 SER H H 7.848 0.008 1 318 50 50 SER HA H 5.202 0.006 1 319 50 50 SER HB2 H 3.556 0.004 1 320 50 50 SER HB3 H 3.556 0.004 1 321 50 50 SER CA C 56.913 0.046 1 322 50 50 SER CB C 64.965 0.031 1 323 50 50 SER N N 113.728 0.049 1 324 51 51 TYR H H 8.859 0.010 1 325 51 51 TYR HA H 4.536 0.006 1 326 51 51 TYR HB2 H 2.576 0.014 2 327 51 51 TYR HB3 H 3.008 0.007 2 328 51 51 TYR HD1 H 7.001 0.008 1 329 51 51 TYR HD2 H 7.001 0.008 1 330 51 51 TYR HE1 H 6.783 0.010 1 331 51 51 TYR HE2 H 6.783 0.010 1 332 51 51 TYR CA C 56.856 0.030 1 333 51 51 TYR CB C 41.911 0.055 1 334 51 51 TYR CD1 C 133.267 0.053 1 335 51 51 TYR CD2 C 133.267 0.053 1 336 51 51 TYR CE1 C 117.596 0.078 1 337 51 51 TYR CE2 C 117.596 0.078 1 338 51 51 TYR N N 122.304 0.047 1 339 52 52 ARG H H 8.435 0.006 1 340 52 52 ARG HA H 5.691 0.007 1 341 52 52 ARG HB2 H 1.569 0.006 2 342 52 52 ARG HB3 H 1.734 0.005 2 343 52 52 ARG HG2 H 1.399 0.013 2 344 52 52 ARG HG3 H 1.453 0.011 2 345 52 52 ARG HD2 H 2.929 0.009 2 346 52 52 ARG HD3 H 2.908 0.010 2 347 52 52 ARG CA C 54.226 0.047 1 348 52 52 ARG CB C 33.703 0.074 1 349 52 52 ARG CG C 26.410 0.027 1 350 52 52 ARG CD C 42.831 0.011 1 351 52 52 ARG N N 121.100 0.047 1 352 53 53 LYS H H 8.590 0.009 1 353 53 53 LYS HA H 4.529 0.006 1 354 53 53 LYS HB2 H 1.547 0.006 2 355 53 53 LYS HB3 H 1.636 0.019 2 356 53 53 LYS HG2 H 1.146 0.007 2 357 53 53 LYS HG3 H 1.153 0.010 2 358 53 53 LYS HD2 H 0.997 0.008 2 359 53 53 LYS HD3 H 1.286 0.009 2 360 53 53 LYS HE2 H 2.411 0.005 2 361 53 53 LYS HE3 H 2.585 0.005 2 362 53 53 LYS CA C 55.069 0.058 1 363 53 53 LYS CB C 37.444 0.073 1 364 53 53 LYS CG C 24.451 0.057 1 365 53 53 LYS CD C 30.257 0.028 1 366 53 53 LYS CE C 41.820 0.034 1 367 53 53 LYS N N 124.142 0.056 1 368 54 54 LYS H H 8.349 0.004 1 369 54 54 LYS HA H 4.993 0.007 1 370 54 54 LYS HB2 H 1.571 0.015 2 371 54 54 LYS HB3 H 1.654 0.007 2 372 54 54 LYS HG2 H 1.117 0.007 2 373 54 54 LYS HG3 H 1.341 0.005 2 374 54 54 LYS HD2 H 1.494 0.007 1 375 54 54 LYS HD3 H 1.494 0.007 1 376 54 54 LYS HE2 H 2.748 0.006 2 377 54 54 LYS HE3 H 2.748 0.006 2 378 54 54 LYS CA C 55.618 0.056 1 379 54 54 LYS CB C 32.820 0.063 1 380 54 54 LYS CG C 24.927 0.042 1 381 54 54 LYS CD C 29.044 0.034 1 382 54 54 LYS CE C 41.537 0.026 1 383 54 54 LYS N N 124.052 0.039 1 384 55 55 VAL H H 8.941 0.007 1 385 55 55 VAL HA H 4.581 0.003 1 386 55 55 VAL HB H 2.095 0.007 1 387 55 55 VAL HG1 H 0.545 0.006 2 388 55 55 VAL HG2 H 0.727 0.009 2 389 55 55 VAL CA C 58.891 0.153 1 390 55 55 VAL CB C 35.896 0.045 1 391 55 55 VAL CG1 C 19.357 0.019 2 392 55 55 VAL CG2 C 22.171 0.047 2 393 55 55 VAL N N 118.943 0.032 1 394 56 56 VAL H H 8.275 0.004 1 395 56 56 VAL HA H 4.352 0.006 1 396 56 56 VAL HB H 1.832 0.002 1 397 56 56 VAL HG1 H 0.582 0.006 2 398 56 56 VAL HG2 H 0.766 0.008 2 399 56 56 VAL CA C 61.794 0.052 1 400 56 56 VAL CB C 31.097 0.036 1 401 56 56 VAL CG1 C 21.051 0.021 2 402 56 56 VAL CG2 C 21.078 0.028 2 403 56 56 VAL N N 121.096 0.042 1 404 57 57 LEU H H 9.090 0.006 1 405 57 57 LEU HA H 4.554 0.013 1 406 57 57 LEU HB2 H 1.903 0.011 2 407 57 57 LEU HB3 H 0.781 0.013 2 408 57 57 LEU HG H 1.245 0.008 1 409 57 57 LEU HD1 H 0.788 0.009 2 410 57 57 LEU HD2 H 0.767 0.010 2 411 57 57 LEU CA C 52.411 0.045 1 412 57 57 LEU CB C 44.561 0.040 1 413 57 57 LEU CG C 27.231 0.060 1 414 57 57 LEU CD1 C 23.722 0.053 2 415 57 57 LEU CD2 C 26.528 0.044 2 416 57 57 LEU N N 129.741 0.028 1 417 58 58 ASP H H 9.559 0.009 1 418 58 58 ASP HA H 4.161 0.012 1 419 58 58 ASP HB2 H 2.567 0.003 2 420 58 58 ASP HB3 H 2.758 0.007 2 421 58 58 ASP CA C 55.360 0.083 1 422 58 58 ASP CB C 39.566 0.065 1 423 58 58 ASP N N 129.412 0.019 1 424 59 59 GLY H H 7.941 0.004 1 425 59 59 GLY HA2 H 3.361 0.003 2 426 59 59 GLY HA3 H 4.108 0.010 2 427 59 59 GLY CA C 44.972 0.043 1 428 59 59 GLY N N 102.245 0.028 1 429 60 60 GLU H H 7.533 0.004 1 430 60 60 GLU HA H 4.521 0.004 1 431 60 60 GLU HB2 H 1.767 0.005 2 432 60 60 GLU HB3 H 1.938 0.006 2 433 60 60 GLU HG2 H 2.025 0.002 2 434 60 60 GLU HG3 H 2.150 0.007 2 435 60 60 GLU CA C 53.966 0.115 1 436 60 60 GLU CB C 32.149 0.062 1 437 60 60 GLU CG C 35.485 0.062 1 438 60 60 GLU N N 120.747 0.049 1 439 61 61 GLU H H 8.724 0.006 1 440 61 61 GLU HA H 4.576 0.007 1 441 61 61 GLU HB2 H 1.827 0.005 1 442 61 61 GLU HB3 H 1.827 0.005 1 443 61 61 GLU HG2 H 1.918 0.006 2 444 61 61 GLU HG3 H 2.124 0.005 2 445 61 61 GLU CA C 56.854 0.071 1 446 61 61 GLU CB C 29.915 0.062 1 447 61 61 GLU CG C 37.191 0.064 1 448 61 61 GLU N N 125.650 0.053 1 449 62 62 VAL H H 9.047 0.003 1 450 62 62 VAL HA H 4.597 0.009 1 451 62 62 VAL HB H 1.817 0.005 1 452 62 62 VAL HG1 H 0.633 0.006 2 453 62 62 VAL HG2 H 0.850 0.008 2 454 62 62 VAL CA C 59.002 0.062 1 455 62 62 VAL CB C 35.519 0.047 1 456 62 62 VAL CG1 C 20.133 0.076 2 457 62 62 VAL CG2 C 21.748 0.040 2 458 62 62 VAL N N 120.893 0.042 1 459 63 63 GLN H H 8.256 0.010 1 460 63 63 GLN HA H 5.210 0.007 1 461 63 63 GLN HB2 H 1.664 0.013 2 462 63 63 GLN HB3 H 1.809 0.017 2 463 63 63 GLN HG2 H 1.855 0.006 2 464 63 63 GLN HG3 H 2.194 0.007 2 465 63 63 GLN HE21 H 6.753 0.003 1 466 63 63 GLN HE22 H 7.278 0.003 1 467 63 63 GLN CA C 54.103 0.077 1 468 63 63 GLN CB C 32.731 0.041 1 469 63 63 GLN CG C 35.162 0.044 1 470 63 63 GLN N N 117.474 0.049 1 471 63 63 GLN NE2 N 110.793 0.015 1 472 64 64 ILE H H 8.903 0.007 1 473 64 64 ILE HA H 5.077 0.005 1 474 64 64 ILE HB H 1.951 0.004 1 475 64 64 ILE HG12 H 1.536 0.007 2 476 64 64 ILE HG13 H 0.949 0.014 2 477 64 64 ILE HG2 H 0.935 0.007 1 478 64 64 ILE HD1 H 0.672 0.007 1 479 64 64 ILE CA C 57.454 0.051 1 480 64 64 ILE CB C 40.268 0.082 1 481 64 64 ILE CG1 C 28.996 0.044 1 482 64 64 ILE CG2 C 15.271 0.030 1 483 64 64 ILE CD1 C 13.808 0.023 1 484 64 64 ILE N N 121.751 0.054 1 485 65 65 ASP H H 8.506 0.007 1 486 65 65 ASP HA H 5.528 0.009 1 487 65 65 ASP HB2 H 2.054 0.007 2 488 65 65 ASP HB3 H 2.553 0.010 2 489 65 65 ASP CA C 51.897 0.062 1 490 65 65 ASP CB C 45.217 0.082 1 491 65 65 ASP N N 128.739 0.032 1 492 66 66 ILE H H 9.472 0.011 1 493 66 66 ILE HA H 4.653 0.005 1 494 66 66 ILE HB H 1.556 0.012 1 495 66 66 ILE HG12 H 0.545 0.013 2 496 66 66 ILE HG13 H 1.456 0.005 2 497 66 66 ILE HG2 H 0.768 0.006 1 498 66 66 ILE HD1 H 0.434 0.006 1 499 66 66 ILE CA C 60.002 0.066 1 500 66 66 ILE CB C 41.576 0.029 1 501 66 66 ILE CG1 C 27.502 0.045 1 502 66 66 ILE CG2 C 18.883 0.044 1 503 66 66 ILE CD1 C 15.442 0.067 1 504 66 66 ILE N N 124.636 0.037 1 505 67 67 LEU H H 8.682 0.007 1 506 67 67 LEU HA H 4.778 0.007 1 507 67 67 LEU HB2 H 1.377 0.006 2 508 67 67 LEU HB3 H 1.841 0.008 2 509 67 67 LEU HG H 1.177 0.010 1 510 67 67 LEU HD1 H 0.472 0.011 2 511 67 67 LEU HD2 H 0.535 0.011 2 512 67 67 LEU CA C 53.817 0.051 1 513 67 67 LEU CB C 42.461 0.042 1 514 67 67 LEU CG C 27.289 0.006 1 515 67 67 LEU CD1 C 25.285 0.030 2 516 67 67 LEU CD2 C 23.073 0.042 2 517 67 67 LEU N N 128.983 0.024 1 518 69 69 THR HA H 4.359 0.005 1 519 69 69 THR HB H 4.194 0.004 1 520 69 69 THR HG2 H 1.002 0.009 1 521 69 69 THR CA C 63.348 0.007 1 522 69 69 THR CB C 71.339 0.019 1 523 69 69 THR CG2 C 21.620 0.024 1 524 70 70 ALA HA H 4.408 0.002 1 525 70 70 ALA HB H 1.134 0.004 1 526 70 70 ALA CA C 52.283 0.000 1 527 70 70 ALA CB C 19.653 0.049 1 528 71 71 GLY H H 9.189 0.004 1 529 71 71 GLY HA2 H 3.727 0.011 2 530 71 71 GLY HA3 H 4.164 0.000 2 531 71 71 GLY CA C 46.431 0.057 1 532 71 71 GLY N N 110.972 0.016 1 533 72 72 LEU H H 8.029 0.004 1 534 72 72 LEU HA H 4.360 0.007 1 535 72 72 LEU HB2 H 1.541 0.020 2 536 72 72 LEU HB3 H 1.579 0.032 2 537 72 72 LEU HG H 1.576 0.016 1 538 72 72 LEU HD1 H 0.815 0.011 2 539 72 72 LEU HD2 H 0.832 0.009 2 540 72 72 LEU CA C 54.904 0.048 1 541 72 72 LEU CB C 42.182 0.050 1 542 72 72 LEU CG C 26.661 0.001 1 543 72 72 LEU CD1 C 23.310 0.003 2 544 72 72 LEU CD2 C 25.070 0.001 2 545 72 72 LEU N N 120.454 0.064 1 546 73 73 GLU H H 8.514 0.004 1 547 73 73 GLU HA H 4.104 0.005 1 548 73 73 GLU HB2 H 1.896 0.012 2 549 73 73 GLU HB3 H 1.933 0.011 2 550 73 73 GLU HG2 H 2.200 0.005 1 551 73 73 GLU HG3 H 2.200 0.005 1 552 73 73 GLU CA C 57.405 0.079 1 553 73 73 GLU CB C 29.742 0.024 1 554 73 73 GLU CG C 36.148 0.035 1 555 73 73 GLU N N 120.768 0.052 1 556 74 74 ASP H H 8.112 0.005 1 557 74 74 ASP HA H 4.432 0.004 1 558 74 74 ASP HB2 H 2.271 0.011 2 559 74 74 ASP HB3 H 2.415 0.003 2 560 74 74 ASP CA C 54.427 0.070 1 561 74 74 ASP CB C 40.889 0.048 1 562 74 74 ASP N N 119.364 0.039 1 563 75 75 TYR H H 7.960 0.007 1 564 75 75 TYR HA H 4.532 0.003 1 565 75 75 TYR HB2 H 2.797 0.006 2 566 75 75 TYR HB3 H 3.046 0.010 2 567 75 75 TYR HD1 H 7.040 0.006 1 568 75 75 TYR HD2 H 7.040 0.006 1 569 75 75 TYR HE1 H 6.727 0.005 1 570 75 75 TYR HE2 H 6.727 0.005 1 571 75 75 TYR CA C 57.007 0.070 1 572 75 75 TYR CB C 38.142 0.099 1 573 75 75 TYR CD1 C 132.860 0.021 1 574 75 75 TYR CD2 C 132.860 0.021 1 575 75 75 TYR CE1 C 118.039 0.030 1 576 75 75 TYR CE2 C 118.039 0.030 1 577 75 75 TYR N N 119.636 0.055 1 578 76 76 ALA H H 8.168 0.006 1 579 76 76 ALA HA H 3.798 0.003 1 580 76 76 ALA HB H 1.298 0.006 1 581 76 76 ALA CA C 54.792 0.045 1 582 76 76 ALA CB C 18.377 0.078 1 583 76 76 ALA N N 124.770 0.037 1 584 77 77 ALA H H 8.051 0.009 1 585 77 77 ALA HA H 4.005 0.012 1 586 77 77 ALA HB H 1.291 0.011 1 587 77 77 ALA CA C 54.140 0.056 1 588 77 77 ALA CB C 18.166 0.065 1 589 77 77 ALA N N 118.181 0.038 1 590 78 78 ILE H H 7.221 0.009 1 591 78 78 ILE HA H 3.749 0.006 1 592 78 78 ILE HB H 1.777 0.006 1 593 78 78 ILE HG12 H 1.354 0.009 2 594 78 78 ILE HG13 H 1.057 0.007 2 595 78 78 ILE HG2 H 0.693 0.009 1 596 78 78 ILE HD1 H 0.710 0.009 1 597 78 78 ILE CA C 62.410 0.061 1 598 78 78 ILE CB C 37.728 0.036 1 599 78 78 ILE CG1 C 27.841 0.061 1 600 78 78 ILE CG2 C 17.308 0.055 1 601 78 78 ILE CD1 C 12.547 0.034 1 602 78 78 ILE N N 116.653 0.069 1 603 79 79 ARG H H 7.715 0.006 1 604 79 79 ARG HA H 3.449 0.011 1 605 79 79 ARG HB2 H 1.479 0.030 1 606 79 79 ARG HB3 H 1.479 0.030 1 607 79 79 ARG HG2 H 1.337 0.012 1 608 79 79 ARG HG3 H 1.337 0.012 1 609 79 79 ARG HD2 H 3.080 0.008 1 610 79 79 ARG HD3 H 3.080 0.008 1 611 79 79 ARG CA C 58.413 0.047 1 612 79 79 ARG CB C 29.544 0.001 1 613 79 79 ARG CG C 26.465 0.002 1 614 79 79 ARG CD C 43.099 0.001 1 615 79 79 ARG N N 120.835 0.061 1 616 80 80 ASP H H 8.127 0.004 1 617 80 80 ASP HA H 4.057 0.008 1 618 80 80 ASP HB2 H 2.453 0.006 2 619 80 80 ASP HB3 H 2.556 0.016 2 620 80 80 ASP CA C 57.140 0.060 1 621 80 80 ASP CB C 39.692 0.107 1 622 80 80 ASP N N 117.810 0.043 1 623 81 81 ASN H H 7.532 0.002 1 624 81 81 ASN HA H 4.361 0.006 1 625 81 81 ASN HB2 H 2.639 0.016 2 626 81 81 ASN HB3 H 2.668 0.011 2 627 81 81 ASN HD21 H 7.410 0.002 1 628 81 81 ASN HD22 H 6.821 0.006 1 629 81 81 ASN CA C 55.570 0.083 1 630 81 81 ASN CB C 38.015 0.097 1 631 81 81 ASN N N 116.056 0.023 1 632 81 81 ASN ND2 N 112.494 0.030 1 633 82 82 TYR H H 7.773 0.006 1 634 82 82 TYR HA H 4.496 0.004 1 635 82 82 TYR HB2 H 2.890 0.007 2 636 82 82 TYR HB3 H 3.090 0.015 2 637 82 82 TYR HD1 H 6.914 0.014 1 638 82 82 TYR HD2 H 6.914 0.014 1 639 82 82 TYR HE1 H 6.696 0.009 1 640 82 82 TYR HE2 H 6.696 0.009 1 641 82 82 TYR CA C 58.806 0.076 1 642 82 82 TYR CB C 37.093 0.055 1 643 82 82 TYR CD1 C 132.136 0.059 1 644 82 82 TYR CD2 C 132.136 0.059 1 645 82 82 TYR CE1 C 117.964 0.032 1 646 82 82 TYR CE2 C 117.964 0.032 1 647 82 82 TYR N N 119.126 0.031 1 648 83 83 PHE H H 8.555 0.008 1 649 83 83 PHE HA H 4.701 0.011 1 650 83 83 PHE HB2 H 3.027 0.012 2 651 83 83 PHE HB3 H 3.437 0.005 2 652 83 83 PHE HD1 H 7.018 0.007 1 653 83 83 PHE HD2 H 7.018 0.007 1 654 83 83 PHE HE1 H 7.302 0.007 1 655 83 83 PHE HE2 H 7.302 0.007 1 656 83 83 PHE HZ H 7.214 0.001 1 657 83 83 PHE CA C 57.734 0.089 1 658 83 83 PHE CB C 37.010 0.035 1 659 83 83 PHE CD1 C 129.354 0.055 1 660 83 83 PHE CD2 C 129.354 0.055 1 661 83 83 PHE CE1 C 131.212 0.045 1 662 83 83 PHE CE2 C 131.212 0.045 1 663 83 83 PHE CZ C 131.696 0.009 1 664 83 83 PHE N N 118.295 0.053 1 665 84 84 ARG H H 8.280 0.005 1 666 84 84 ARG HA H 3.796 0.007 1 667 84 84 ARG HB2 H 1.874 0.005 1 668 84 84 ARG HB3 H 1.874 0.005 1 669 84 84 ARG HG2 H 1.611 0.009 2 670 84 84 ARG HG3 H 1.760 0.008 2 671 84 84 ARG HD2 H 3.165 0.007 2 672 84 84 ARG HD3 H 3.232 0.013 2 673 84 84 ARG CA C 59.834 0.069 1 674 84 84 ARG CB C 30.032 0.056 1 675 84 84 ARG CG C 28.674 0.023 1 676 84 84 ARG CD C 43.158 0.117 1 677 84 84 ARG N N 117.585 0.051 1 678 85 85 SER H H 7.452 0.004 1 679 85 85 SER HA H 4.325 0.005 1 680 85 85 SER HB2 H 3.901 0.009 2 681 85 85 SER HB3 H 3.925 0.014 2 682 85 85 SER CA C 59.173 0.057 1 683 85 85 SER CB C 63.840 0.017 1 684 85 85 SER N N 110.790 0.032 1 685 86 86 GLY H H 7.671 0.005 1 686 86 86 GLY HA2 H 3.114 0.005 2 687 86 86 GLY HA3 H 3.588 0.004 2 688 86 86 GLY CA C 45.476 0.077 1 689 86 86 GLY N N 107.431 0.029 1 690 87 87 GLU H H 7.973 0.012 1 691 87 87 GLU HA H 4.462 0.008 1 692 87 87 GLU HB2 H 1.973 0.013 2 693 87 87 GLU HB3 H 2.392 0.015 2 694 87 87 GLU HG2 H 2.375 0.007 1 695 87 87 GLU HG3 H 2.375 0.007 1 696 87 87 GLU CA C 55.426 0.062 1 697 87 87 GLU CB C 30.545 0.056 1 698 87 87 GLU CG C 36.342 0.000 1 699 87 87 GLU N N 118.435 0.026 1 700 88 88 GLY H H 7.392 0.005 1 701 88 88 GLY HA2 H 3.070 0.009 2 702 88 88 GLY HA3 H 4.890 0.010 2 703 88 88 GLY CA C 45.398 0.062 1 704 88 88 GLY N N 102.090 0.055 1 705 89 89 PHE H H 8.011 0.008 1 706 89 89 PHE HA H 4.915 0.005 1 707 89 89 PHE HB2 H 2.204 0.005 2 708 89 89 PHE HB3 H 2.512 0.007 2 709 89 89 PHE HD1 H 6.938 0.012 1 710 89 89 PHE HD2 H 6.938 0.012 1 711 89 89 PHE HE1 H 6.805 0.005 1 712 89 89 PHE HE2 H 6.805 0.005 1 713 89 89 PHE HZ H 7.514 0.010 1 714 89 89 PHE CA C 57.143 0.095 1 715 89 89 PHE CB C 42.473 0.060 1 716 89 89 PHE CD1 C 131.967 0.123 1 717 89 89 PHE CD2 C 131.967 0.123 1 718 89 89 PHE CE1 C 130.427 0.070 1 719 89 89 PHE CE2 C 130.427 0.070 1 720 89 89 PHE CZ C 129.268 0.011 1 721 89 89 PHE N N 119.470 0.050 1 722 90 90 LEU H H 8.105 0.005 1 723 90 90 LEU HA H 4.310 0.006 1 724 90 90 LEU HB2 H 1.640 0.006 2 725 90 90 LEU HB3 H 0.815 0.014 2 726 90 90 LEU HG H 0.983 0.010 1 727 90 90 LEU HD1 H -0.269 0.007 2 728 90 90 LEU HD2 H 0.299 0.007 2 729 90 90 LEU CA C 53.266 0.059 1 730 90 90 LEU CB C 40.930 0.068 1 731 90 90 LEU CG C 25.876 0.067 1 732 90 90 LEU CD1 C 25.600 0.025 2 733 90 90 LEU CD2 C 25.919 0.029 2 734 90 90 LEU N N 123.470 0.065 1 735 91 91 CYS H H 8.158 0.005 1 736 91 91 CYS HA H 4.636 0.001 1 737 91 91 CYS HB2 H 1.409 0.009 2 738 91 91 CYS HB3 H 2.716 0.006 2 739 91 91 CYS HG H 1.108 0.011 1 740 91 91 CYS CA C 56.871 0.060 1 741 91 91 CYS CB C 28.073 0.061 1 742 91 91 CYS N N 125.418 0.022 1 743 92 92 VAL H H 9.180 0.007 1 744 92 92 VAL HA H 5.011 0.008 1 745 92 92 VAL HB H 1.687 0.007 1 746 92 92 VAL HG1 H 0.514 0.007 2 747 92 92 VAL HG2 H 0.606 0.005 2 748 92 92 VAL CA C 60.529 0.060 1 749 92 92 VAL CB C 33.202 0.066 1 750 92 92 VAL CG1 C 22.747 0.039 2 751 92 92 VAL CG2 C 21.493 0.040 2 752 92 92 VAL N N 129.217 0.028 1 753 93 93 PHE H H 9.291 0.005 1 754 93 93 PHE HA H 4.876 0.008 1 755 93 93 PHE HB2 H 2.760 0.009 2 756 93 93 PHE HB3 H 3.511 0.010 2 757 93 93 PHE HD1 H 7.311 0.007 1 758 93 93 PHE HD2 H 7.311 0.007 1 759 93 93 PHE HE1 H 6.892 0.012 1 760 93 93 PHE HE2 H 6.892 0.012 1 761 93 93 PHE HZ H 7.291 0.010 1 762 93 93 PHE CA C 55.034 0.097 1 763 93 93 PHE CB C 40.280 0.067 1 764 93 93 PHE CD1 C 133.533 0.038 1 765 93 93 PHE CD2 C 133.533 0.038 1 766 93 93 PHE CE1 C 130.589 0.045 1 767 93 93 PHE CE2 C 130.589 0.045 1 768 93 93 PHE CZ C 129.900 0.074 1 769 93 93 PHE N N 122.458 0.043 1 770 94 94 SER H H 8.940 0.002 1 771 94 94 SER HA H 4.838 0.009 1 772 94 94 SER HB2 H 3.507 0.005 2 773 94 94 SER HB3 H 3.753 0.007 2 774 94 94 SER CA C 54.112 0.041 1 775 94 94 SER CB C 64.441 0.012 1 776 94 94 SER N N 112.451 0.038 1 777 95 95 ILE H H 8.684 0.005 1 778 95 95 ILE HA H 4.079 0.006 1 779 95 95 ILE HB H 2.017 0.006 1 780 95 95 ILE HG12 H 0.840 0.005 2 781 95 95 ILE HG13 H 1.010 0.011 2 782 95 95 ILE HG2 H 0.718 0.005 1 783 95 95 ILE HD1 H 0.457 0.005 1 784 95 95 ILE CA C 64.272 0.056 1 785 95 95 ILE CB C 38.019 0.072 1 786 95 95 ILE CG1 C 26.202 0.032 1 787 95 95 ILE CG2 C 18.132 0.037 1 788 95 95 ILE CD1 C 15.046 0.065 1 789 95 95 ILE N N 121.499 0.038 1 790 96 96 THR H H 8.182 0.005 1 791 96 96 THR HA H 4.446 0.007 1 792 96 96 THR HB H 4.470 0.013 1 793 96 96 THR HG2 H 0.960 0.011 1 794 96 96 THR CA C 61.428 0.112 1 795 96 96 THR CB C 68.668 0.035 1 796 96 96 THR CG2 C 24.090 0.028 1 797 96 96 THR N N 111.080 0.036 1 798 97 97 GLU H H 7.718 0.005 1 799 97 97 GLU HA H 4.858 0.006 1 800 97 97 GLU HB2 H 1.758 0.005 2 801 97 97 GLU HB3 H 2.154 0.006 2 802 97 97 GLU HG2 H 2.154 0.005 2 803 97 97 GLU HG3 H 2.325 0.005 2 804 97 97 GLU CA C 54.212 0.049 1 805 97 97 GLU CB C 32.312 0.060 1 806 97 97 GLU CG C 36.505 0.040 1 807 97 97 GLU N N 120.783 0.042 1 808 98 98 MET H H 9.577 0.002 1 809 98 98 MET HA H 4.252 0.009 1 810 98 98 MET HB2 H 2.071 0.009 2 811 98 98 MET HB3 H 2.102 0.006 2 812 98 98 MET HG2 H 2.573 0.005 2 813 98 98 MET HG3 H 2.665 0.005 2 814 98 98 MET HE H 2.083 0.005 1 815 98 98 MET CA C 58.435 0.039 1 816 98 98 MET CB C 30.945 0.049 1 817 98 98 MET CG C 31.872 0.086 1 818 98 98 MET CE C 16.989 0.013 1 819 98 98 MET N N 131.387 0.030 1 820 99 99 GLU H H 9.903 0.004 1 821 99 99 GLU HA H 4.097 0.005 1 822 99 99 GLU HB2 H 1.995 0.003 2 823 99 99 GLU HB3 H 2.048 0.004 2 824 99 99 GLU HG2 H 2.349 0.006 2 825 99 99 GLU HG3 H 2.360 0.011 2 826 99 99 GLU CA C 60.146 0.056 1 827 99 99 GLU CB C 28.765 0.039 1 828 99 99 GLU CG C 36.617 0.023 1 829 99 99 GLU N N 119.911 0.032 1 830 100 100 SER H H 7.607 0.006 1 831 100 100 SER HA H 4.596 0.012 1 832 100 100 SER HB2 H 4.295 0.009 1 833 100 100 SER HB3 H 4.295 0.009 1 834 100 100 SER HG H 6.206 0.010 1 835 100 100 SER CA C 60.702 0.062 1 836 100 100 SER CB C 63.228 0.024 1 837 100 100 SER N N 115.484 0.038 1 838 101 101 PHE H H 7.384 0.005 1 839 101 101 PHE HA H 3.878 0.010 1 840 101 101 PHE HB2 H 2.681 0.008 2 841 101 101 PHE HB3 H 3.214 0.006 2 842 101 101 PHE HD1 H 5.942 0.012 1 843 101 101 PHE HD2 H 5.942 0.012 1 844 101 101 PHE HE1 H 6.664 0.005 1 845 101 101 PHE HE2 H 6.664 0.005 1 846 101 101 PHE HZ H 6.542 0.014 1 847 101 101 PHE CA C 59.601 0.062 1 848 101 101 PHE CB C 39.353 0.050 1 849 101 101 PHE CD1 C 131.538 0.000 1 850 101 101 PHE CD2 C 131.538 0.000 1 851 101 101 PHE CE1 C 129.799 0.071 1 852 101 101 PHE CE2 C 129.799 0.071 1 853 101 101 PHE CZ C 128.336 0.064 1 854 101 101 PHE N N 126.155 0.026 1 855 102 102 ALA H H 8.667 0.004 1 856 102 102 ALA HA H 3.890 0.004 1 857 102 102 ALA HB H 1.443 0.006 1 858 102 102 ALA CA C 55.144 0.041 1 859 102 102 ALA CB C 17.272 0.060 1 860 102 102 ALA N N 126.265 0.030 1 861 103 103 ALA H H 7.533 0.003 1 862 103 103 ALA HA H 4.145 0.004 1 863 103 103 ALA HB H 1.578 0.005 1 864 103 103 ALA CA C 53.997 0.037 1 865 103 103 ALA CB C 18.560 0.033 1 866 103 103 ALA N N 117.238 0.053 1 867 104 104 THR H H 7.417 0.003 1 868 104 104 THR HA H 3.998 0.012 1 869 104 104 THR HB H 4.341 0.006 1 870 104 104 THR HG2 H 1.673 0.007 1 871 104 104 THR CA C 66.126 0.064 1 872 104 104 THR CB C 69.309 0.072 1 873 104 104 THR CG2 C 23.553 0.027 1 874 104 104 THR N N 107.451 0.029 1 875 105 105 ALA H H 6.940 0.006 1 876 105 105 ALA HA H 4.258 0.007 1 877 105 105 ALA HB H 1.475 0.004 1 878 105 105 ALA CA C 54.999 0.050 1 879 105 105 ALA CB C 18.206 0.044 1 880 105 105 ALA N N 122.261 0.028 1 881 106 106 ASP H H 7.269 0.004 1 882 106 106 ASP HA H 4.308 0.006 1 883 106 106 ASP HB2 H 2.392 0.004 2 884 106 106 ASP HB3 H 2.501 0.002 2 885 106 106 ASP CA C 56.697 0.080 1 886 106 106 ASP CB C 39.961 0.048 1 887 106 106 ASP N N 118.842 0.033 1 888 107 107 PHE H H 7.518 0.010 1 889 107 107 PHE HA H 4.205 0.006 1 890 107 107 PHE HB2 H 2.851 0.004 1 891 107 107 PHE HB3 H 2.851 0.004 1 892 107 107 PHE HD1 H 7.133 0.010 1 893 107 107 PHE HD2 H 7.133 0.010 1 894 107 107 PHE HE1 H 7.424 0.005 1 895 107 107 PHE HE2 H 7.424 0.005 1 896 107 107 PHE HZ H 7.191 0.001 1 897 107 107 PHE CA C 61.591 0.067 1 898 107 107 PHE CB C 38.746 0.060 1 899 107 107 PHE CD1 C 130.804 0.057 1 900 107 107 PHE CD2 C 130.804 0.057 1 901 107 107 PHE CE1 C 131.610 0.065 1 902 107 107 PHE CE2 C 131.610 0.065 1 903 107 107 PHE CZ C 129.955 0.005 1 904 107 107 PHE N N 116.740 0.059 1 905 108 108 ARG H H 8.225 0.005 1 906 108 108 ARG HA H 3.378 0.007 1 907 108 108 ARG HB2 H 0.853 0.011 2 908 108 108 ARG HB3 H 1.251 0.008 2 909 108 108 ARG HG2 H 0.247 0.009 1 910 108 108 ARG HG3 H 0.247 0.009 1 911 108 108 ARG HD2 H 0.533 0.006 2 912 108 108 ARG HD3 H 0.831 0.006 2 913 108 108 ARG HE H 6.347 0.004 1 914 108 108 ARG CA C 59.801 0.072 1 915 108 108 ARG CB C 28.994 0.099 1 916 108 108 ARG CG C 26.052 0.048 1 917 108 108 ARG CD C 41.201 0.045 1 918 108 108 ARG N N 117.102 0.024 1 919 108 108 ARG NE N 84.378 0.022 1 920 109 109 GLU H H 7.441 0.006 1 921 109 109 GLU HA H 3.634 0.006 1 922 109 109 GLU HB2 H 1.991 0.003 1 923 109 109 GLU HB3 H 1.991 0.003 1 924 109 109 GLU HG2 H 2.095 0.006 2 925 109 109 GLU HG3 H 2.212 0.004 2 926 109 109 GLU CA C 59.277 0.031 1 927 109 109 GLU CB C 29.066 0.064 1 928 109 109 GLU CG C 35.732 0.037 1 929 109 109 GLU N N 116.623 0.029 1 930 110 110 GLN H H 7.799 0.003 1 931 110 110 GLN HA H 3.870 0.005 1 932 110 110 GLN HB2 H 2.129 0.011 2 933 110 110 GLN HB3 H 2.191 0.008 2 934 110 110 GLN HG2 H 2.370 0.006 2 935 110 110 GLN HG3 H 2.468 0.005 2 936 110 110 GLN HE21 H 7.353 0.011 1 937 110 110 GLN HE22 H 6.357 0.004 1 938 110 110 GLN CA C 58.591 0.013 1 939 110 110 GLN CB C 28.321 0.068 1 940 110 110 GLN CG C 32.969 0.046 1 941 110 110 GLN N N 117.749 0.038 1 942 110 110 GLN NE2 N 109.882 0.013 1 943 111 111 ILE H H 7.970 0.009 1 944 111 111 ILE HA H 2.970 0.008 1 945 111 111 ILE HB H 1.257 0.008 1 946 111 111 ILE HG12 H -0.705 0.006 2 947 111 111 ILE HG13 H 1.026 0.007 2 948 111 111 ILE HG2 H -0.318 0.005 1 949 111 111 ILE HD1 H 0.117 0.006 1 950 111 111 ILE CA C 65.302 0.069 1 951 111 111 ILE CB C 37.624 0.038 1 952 111 111 ILE CG1 C 28.980 0.037 1 953 111 111 ILE CG2 C 16.104 0.024 1 954 111 111 ILE CD1 C 14.950 0.038 1 955 111 111 ILE N N 119.417 0.063 1 956 112 112 LEU H H 8.010 0.005 1 957 112 112 LEU HA H 3.580 0.006 1 958 112 112 LEU HB2 H 1.268 0.004 2 959 112 112 LEU HB3 H 1.461 0.004 2 960 112 112 LEU HG H 1.463 0.005 1 961 112 112 LEU HD1 H 0.385 0.011 2 962 112 112 LEU HD2 H 0.448 0.006 2 963 112 112 LEU CA C 58.095 0.051 1 964 112 112 LEU CB C 40.126 0.053 1 965 112 112 LEU CG C 27.432 0.072 1 966 112 112 LEU CD1 C 23.778 0.017 2 967 112 112 LEU CD2 C 22.546 0.032 2 968 112 112 LEU N N 118.548 0.032 1 969 113 113 ARG H H 7.745 0.003 1 970 113 113 ARG HA H 3.928 0.010 1 971 113 113 ARG HB2 H 1.819 0.010 2 972 113 113 ARG HB3 H 1.843 0.015 2 973 113 113 ARG HG2 H 1.478 0.004 2 974 113 113 ARG HG3 H 1.559 0.004 2 975 113 113 ARG HD2 H 3.091 0.006 2 976 113 113 ARG HD3 H 3.163 0.001 2 977 113 113 ARG CA C 58.800 0.063 1 978 113 113 ARG CB C 29.705 0.096 1 979 113 113 ARG CG C 26.766 0.050 1 980 113 113 ARG CD C 42.981 0.022 1 981 113 113 ARG N N 118.577 0.054 1 982 114 114 VAL H H 7.646 0.004 1 983 114 114 VAL HA H 3.928 0.004 1 984 114 114 VAL HB H 2.092 0.005 1 985 114 114 VAL HG1 H 0.980 0.006 2 986 114 114 VAL HG2 H 1.117 0.004 2 987 114 114 VAL CA C 64.265 0.064 1 988 114 114 VAL CB C 32.054 0.035 1 989 114 114 VAL CG1 C 21.427 0.022 2 990 114 114 VAL CG2 C 21.983 0.064 2 991 114 114 VAL N N 114.983 0.045 1 992 115 115 LYS H H 8.280 0.006 1 993 115 115 LYS HA H 4.244 0.009 1 994 115 115 LYS HB2 H 1.692 0.013 2 995 115 115 LYS HB3 H 1.834 0.002 2 996 115 115 LYS HG2 H 1.335 0.010 2 997 115 115 LYS HG3 H 1.582 0.010 2 998 115 115 LYS HD2 H 1.752 0.004 2 999 115 115 LYS HD3 H 1.999 0.006 2 1000 115 115 LYS HE2 H 3.076 0.003 2 1001 115 115 LYS HE3 H 3.249 0.006 2 1002 115 115 LYS CA C 54.718 0.064 1 1003 115 115 LYS CB C 30.475 0.096 1 1004 115 115 LYS CG C 24.176 0.045 1 1005 115 115 LYS CD C 26.963 0.037 1 1006 115 115 LYS CE C 41.491 0.026 1 1007 115 115 LYS N N 116.270 0.037 1 1008 116 116 GLU H H 7.989 0.005 1 1009 116 116 GLU HA H 3.758 0.003 1 1010 116 116 GLU HB2 H 2.046 0.004 1 1011 116 116 GLU HB3 H 2.046 0.004 1 1012 116 116 GLU HG2 H 2.040 0.003 1 1013 116 116 GLU HG3 H 2.040 0.003 1 1014 116 116 GLU CA C 56.970 0.056 1 1015 116 116 GLU CB C 27.318 0.046 1 1016 116 116 GLU CG C 36.719 0.027 1 1017 116 116 GLU N N 115.203 0.032 1 1018 117 117 ASP H H 6.758 0.008 1 1019 117 117 ASP HA H 4.578 0.002 1 1020 117 117 ASP HB2 H 2.382 0.012 2 1021 117 117 ASP HB3 H 2.489 0.012 2 1022 117 117 ASP CA C 52.929 0.054 1 1023 117 117 ASP CB C 42.444 0.100 1 1024 117 117 ASP N N 114.727 0.038 1 1025 118 118 GLU H H 8.629 0.004 1 1026 118 118 GLU HA H 3.938 0.007 1 1027 118 118 GLU HB2 H 1.795 0.004 2 1028 118 118 GLU HB3 H 1.926 0.003 2 1029 118 118 GLU HG2 H 2.078 0.012 2 1030 118 118 GLU HG3 H 2.141 0.008 2 1031 118 118 GLU CA C 57.272 0.056 1 1032 118 118 GLU CB C 29.470 0.068 1 1033 118 118 GLU CG C 36.031 0.024 1 1034 118 118 GLU N N 122.189 0.058 1 1035 119 119 ASN H H 8.436 0.006 1 1036 119 119 ASN HA H 4.805 0.005 1 1037 119 119 ASN HB2 H 2.526 0.007 2 1038 119 119 ASN HB3 H 2.861 0.004 2 1039 119 119 ASN HD21 H 6.895 0.012 1 1040 119 119 ASN HD22 H 7.683 0.007 1 1041 119 119 ASN CA C 51.843 0.055 1 1042 119 119 ASN CB C 38.726 0.049 1 1043 119 119 ASN N N 117.141 0.030 1 1044 119 119 ASN ND2 N 113.462 0.017 1 1045 120 120 VAL H H 6.932 0.005 1 1046 120 120 VAL HA H 4.210 0.005 1 1047 120 120 VAL HB H 2.044 0.004 1 1048 120 120 VAL HG1 H 0.813 0.007 2 1049 120 120 VAL HG2 H 1.034 0.010 2 1050 120 120 VAL CA C 59.237 0.048 1 1051 120 120 VAL CB C 32.756 0.052 1 1052 120 120 VAL CG1 C 20.019 0.048 2 1053 120 120 VAL CG2 C 21.552 0.034 2 1054 120 120 VAL N N 121.242 0.021 1 1055 121 121 PRO HA H 4.449 0.002 1 1056 121 121 PRO HB2 H 2.110 0.012 2 1057 121 121 PRO HB3 H 1.942 0.002 2 1058 121 121 PRO HG2 H 1.696 0.005 2 1059 121 121 PRO HG3 H 1.969 0.003 2 1060 121 121 PRO HD2 H 3.947 0.005 1 1061 121 121 PRO HD3 H 3.947 0.005 1 1062 121 121 PRO CA C 64.288 0.066 1 1063 121 121 PRO CB C 32.046 0.037 1 1064 121 121 PRO CG C 28.187 0.023 1 1065 121 121 PRO CD C 51.046 0.018 1 1066 122 122 PHE H H 8.203 0.007 1 1067 122 122 PHE HA H 5.449 0.005 1 1068 122 122 PHE HB2 H 2.895 0.006 2 1069 122 122 PHE HB3 H 3.118 0.004 2 1070 122 122 PHE HD1 H 6.904 0.005 1 1071 122 122 PHE HD2 H 6.904 0.005 1 1072 122 122 PHE HE1 H 6.942 0.007 1 1073 122 122 PHE HE2 H 6.942 0.007 1 1074 122 122 PHE HZ H 7.105 0.003 1 1075 122 122 PHE CA C 56.692 0.074 1 1076 122 122 PHE CB C 42.298 0.071 1 1077 122 122 PHE CD1 C 132.001 0.075 1 1078 122 122 PHE CD2 C 132.001 0.075 1 1079 122 122 PHE CE1 C 129.560 0.071 1 1080 122 122 PHE CE2 C 129.560 0.071 1 1081 122 122 PHE CZ C 129.001 0.074 1 1082 122 122 PHE N N 128.286 0.031 1 1083 123 123 LEU H H 8.053 0.007 1 1084 123 123 LEU HA H 4.760 0.006 1 1085 123 123 LEU HB2 H 1.211 0.004 2 1086 123 123 LEU HB3 H 1.382 0.007 2 1087 123 123 LEU HG H 1.524 0.005 1 1088 123 123 LEU HD1 H 0.729 0.007 2 1089 123 123 LEU HD2 H 0.790 0.008 2 1090 123 123 LEU CA C 54.992 0.081 1 1091 123 123 LEU CB C 46.462 0.042 1 1092 123 123 LEU CG C 28.669 0.032 1 1093 123 123 LEU CD1 C 26.100 0.073 2 1094 123 123 LEU CD2 C 25.534 0.063 2 1095 123 123 LEU N N 128.687 0.044 1 1096 124 124 LEU H H 8.173 0.007 1 1097 124 124 LEU HA H 5.087 0.008 1 1098 124 124 LEU HB2 H 2.539 0.006 2 1099 124 124 LEU HB3 H 1.443 0.005 2 1100 124 124 LEU HG H 2.092 0.007 1 1101 124 124 LEU HD1 H 1.483 0.004 2 1102 124 124 LEU HD2 H 0.874 0.005 2 1103 124 124 LEU CA C 54.033 0.050 1 1104 124 124 LEU CB C 44.829 0.064 1 1105 124 124 LEU CG C 28.074 0.020 1 1106 124 124 LEU CD1 C 23.716 0.023 2 1107 124 124 LEU CD2 C 26.113 0.033 2 1108 124 124 LEU N N 126.528 0.031 1 1109 125 125 VAL H H 9.069 0.008 1 1110 125 125 VAL HA H 4.906 0.002 1 1111 125 125 VAL HB H 1.644 0.008 1 1112 125 125 VAL HG1 H 0.496 0.008 2 1113 125 125 VAL HG2 H 0.615 0.004 2 1114 125 125 VAL CA C 60.276 0.089 1 1115 125 125 VAL CB C 34.710 0.112 1 1116 125 125 VAL CG1 C 22.205 0.047 2 1117 125 125 VAL CG2 C 22.822 0.085 2 1118 125 125 VAL N N 127.956 0.039 1 1119 126 126 GLY H H 8.165 0.005 1 1120 126 126 GLY HA2 H 2.722 0.005 2 1121 126 126 GLY HA3 H 2.920 0.005 2 1122 126 126 GLY CA C 44.662 0.068 1 1123 126 126 GLY N N 115.070 0.023 1 1124 127 127 ASN H H 8.790 0.011 1 1125 127 127 ASN HA H 5.475 0.010 1 1126 127 127 ASN HB2 H 2.092 0.006 2 1127 127 127 ASN HB3 H 2.516 0.006 2 1128 127 127 ASN HD21 H 7.567 0.005 1 1129 127 127 ASN HD22 H 6.864 0.004 1 1130 127 127 ASN CA C 51.154 0.051 1 1131 127 127 ASN CB C 40.932 0.050 1 1132 127 127 ASN N N 121.657 0.031 1 1133 127 127 ASN ND2 N 112.739 0.053 1 1134 128 128 LYS H H 7.189 0.016 1 1135 128 128 LYS HA H 4.105 0.005 1 1136 128 128 LYS HB2 H 1.744 0.001 1 1137 128 128 LYS HB3 H 1.744 0.001 1 1138 128 128 LYS HG2 H 1.332 0.006 1 1139 128 128 LYS HG3 H 1.332 0.006 1 1140 128 128 LYS HD2 H 1.594 0.001 1 1141 128 128 LYS HD3 H 1.594 0.001 1 1142 128 128 LYS HE2 H 2.904 0.001 1 1143 128 128 LYS HE3 H 2.904 0.001 1 1144 128 128 LYS CA C 57.155 0.083 1 1145 128 128 LYS CB C 32.437 2.342 1 1146 128 128 LYS CG C 23.759 0.000 1 1147 128 128 LYS CD C 28.944 0.000 1 1148 128 128 LYS CE C 41.799 0.009 1 1149 128 128 LYS N N 110.614 0.023 1 1150 129 129 SER H H 9.075 0.008 1 1151 129 129 SER HA H 3.772 0.003 1 1152 129 129 SER HB2 H 3.469 0.004 2 1153 129 129 SER HB3 H 3.942 0.003 2 1154 129 129 SER HG H 5.476 0.000 1 1155 129 129 SER CA C 60.322 0.032 1 1156 129 129 SER CB C 62.614 0.045 1 1157 129 129 SER N N 114.090 0.026 1 1158 130 130 ASP H H 8.650 0.004 1 1159 130 130 ASP HA H 4.468 0.007 1 1160 130 130 ASP HB2 H 2.521 0.012 2 1161 130 130 ASP HB3 H 2.585 0.018 2 1162 130 130 ASP CA C 54.356 0.056 1 1163 130 130 ASP CB C 39.886 0.039 1 1164 130 130 ASP N N 116.473 0.032 1 1165 131 131 LEU H H 8.011 0.005 1 1166 131 131 LEU HA H 4.602 0.009 1 1167 131 131 LEU HB2 H 1.839 0.007 2 1168 131 131 LEU HB3 H 1.261 0.007 2 1169 131 131 LEU HG H 1.422 0.006 1 1170 131 131 LEU HD1 H 0.645 0.005 2 1171 131 131 LEU HD2 H 0.859 0.011 2 1172 131 131 LEU CA C 52.510 0.061 1 1173 131 131 LEU CB C 39.318 0.054 1 1174 131 131 LEU CG C 25.607 0.062 1 1175 131 131 LEU CD1 C 22.448 0.035 2 1176 131 131 LEU CD2 C 26.497 0.027 2 1177 131 131 LEU N N 123.135 0.047 1 1178 132 132 GLU H H 6.716 0.004 1 1179 132 132 GLU HA H 3.703 0.006 1 1180 132 132 GLU HB2 H 1.833 0.006 2 1181 132 132 GLU HB3 H 2.092 0.005 2 1182 132 132 GLU HG2 H 2.093 0.005 2 1183 132 132 GLU HG3 H 2.342 0.005 2 1184 132 132 GLU CA C 59.008 0.057 1 1185 132 132 GLU CB C 29.680 0.035 1 1186 132 132 GLU CG C 34.450 0.028 1 1187 132 132 GLU N N 118.988 0.029 1 1188 133 133 ASP H H 8.696 0.005 1 1189 133 133 ASP HA H 4.298 0.003 1 1190 133 133 ASP HB2 H 2.589 0.005 1 1191 133 133 ASP HB3 H 2.589 0.005 1 1192 133 133 ASP CA C 55.537 0.075 1 1193 133 133 ASP CB C 39.366 0.031 1 1194 133 133 ASP N N 115.295 0.045 1 1195 134 134 LYS H H 7.733 0.007 1 1196 134 134 LYS HA H 4.433 0.004 1 1197 134 134 LYS HB2 H 1.603 0.005 2 1198 134 134 LYS HB3 H 2.116 0.004 2 1199 134 134 LYS HG2 H 1.267 0.006 2 1200 134 134 LYS HG3 H 1.360 0.003 2 1201 134 134 LYS HD2 H 1.541 0.001 2 1202 134 134 LYS HD3 H 1.613 0.006 2 1203 134 134 LYS HE2 H 2.928 0.002 1 1204 134 134 LYS HE3 H 2.928 0.002 1 1205 134 134 LYS CA C 53.813 0.057 1 1206 134 134 LYS CB C 32.474 0.036 1 1207 134 134 LYS CG C 24.306 0.048 1 1208 134 134 LYS CD C 28.628 0.040 1 1209 134 134 LYS CE C 42.048 0.025 1 1210 134 134 LYS N N 117.926 0.032 1 1211 135 135 ARG H H 7.273 0.009 1 1212 135 135 ARG HA H 3.402 0.007 1 1213 135 135 ARG HB2 H 1.504 0.014 2 1214 135 135 ARG HB3 H 1.864 0.014 2 1215 135 135 ARG HG2 H 1.062 0.003 2 1216 135 135 ARG HG3 H 1.344 0.000 2 1217 135 135 ARG HD2 H 2.836 0.008 2 1218 135 135 ARG HD3 H 3.509 0.005 2 1219 135 135 ARG HE H 7.992 0.008 1 1220 135 135 ARG CA C 58.454 0.090 1 1221 135 135 ARG CB C 31.572 0.076 1 1222 135 135 ARG CD C 43.588 0.029 1 1223 135 135 ARG N N 120.455 0.033 1 1224 135 135 ARG NE N 80.450 0.060 1 1225 136 136 GLN H H 9.399 0.005 1 1226 136 136 GLN HA H 4.431 0.006 1 1227 136 136 GLN HB2 H 1.400 0.009 2 1228 136 136 GLN HB3 H 2.178 0.004 2 1229 136 136 GLN HG2 H 2.354 0.004 2 1230 136 136 GLN HG3 H 2.584 0.005 2 1231 136 136 GLN HE21 H 6.857 0.003 1 1232 136 136 GLN HE22 H 7.346 0.002 1 1233 136 136 GLN CA C 55.460 0.049 1 1234 136 136 GLN CB C 32.027 0.059 1 1235 136 136 GLN CG C 33.856 0.032 1 1236 136 136 GLN N N 123.503 0.035 1 1237 136 136 GLN NE2 N 110.526 0.027 1 1238 137 137 VAL H H 7.352 0.007 1 1239 137 137 VAL HA H 3.845 0.005 1 1240 137 137 VAL HB H 1.827 0.008 1 1241 137 137 VAL HG1 H -0.118 0.004 2 1242 137 137 VAL HG2 H 0.716 0.006 2 1243 137 137 VAL CA C 60.782 0.058 1 1244 137 137 VAL CB C 33.261 0.060 1 1245 137 137 VAL CG1 C 19.150 0.042 2 1246 137 137 VAL CG2 C 19.830 0.036 2 1247 137 137 VAL N N 121.084 0.046 1 1248 138 138 SER H H 9.073 0.004 1 1249 138 138 SER HA H 4.233 0.008 1 1250 138 138 SER HB2 H 3.867 0.006 2 1251 138 138 SER HB3 H 4.162 0.007 2 1252 138 138 SER CA C 57.623 0.058 1 1253 138 138 SER CB C 64.510 0.064 1 1254 138 138 SER N N 123.671 0.045 1 1255 139 139 VAL H H 8.635 0.003 1 1256 139 139 VAL HA H 3.466 0.006 1 1257 139 139 VAL HB H 1.866 0.004 1 1258 139 139 VAL HG1 H 0.916 0.006 2 1259 139 139 VAL HG2 H 1.134 0.005 2 1260 139 139 VAL CA C 66.073 0.071 1 1261 139 139 VAL CB C 31.692 0.039 1 1262 139 139 VAL CG1 C 21.188 0.031 2 1263 139 139 VAL CG2 C 22.166 0.039 2 1264 139 139 VAL N N 122.328 0.028 1 1265 140 140 GLU H H 8.207 0.006 1 1266 140 140 GLU HA H 3.719 0.005 1 1267 140 140 GLU HB2 H 1.729 0.007 2 1268 140 140 GLU HB3 H 1.869 0.002 2 1269 140 140 GLU HG2 H 2.101 0.008 2 1270 140 140 GLU HG3 H 2.157 0.012 2 1271 140 140 GLU CA C 59.732 0.057 1 1272 140 140 GLU CB C 29.070 0.072 1 1273 140 140 GLU CG C 36.300 0.026 1 1274 140 140 GLU N N 115.734 0.049 1 1275 141 141 GLU H H 7.824 0.004 1 1276 141 141 GLU HA H 3.841 0.006 1 1277 141 141 GLU HB2 H 1.505 0.005 2 1278 141 141 GLU HB3 H 1.865 0.005 2 1279 141 141 GLU HG2 H 1.807 0.002 2 1280 141 141 GLU HG3 H 2.111 0.005 2 1281 141 141 GLU CA C 58.581 0.041 1 1282 141 141 GLU CB C 28.887 0.054 1 1283 141 141 GLU CG C 36.105 0.050 1 1284 141 141 GLU N N 119.492 0.024 1 1285 142 142 ALA H H 7.275 0.005 1 1286 142 142 ALA HA H 3.598 0.007 1 1287 142 142 ALA HB H 0.468 0.005 1 1288 142 142 ALA CA C 54.949 0.047 1 1289 142 142 ALA CB C 17.258 0.047 1 1290 142 142 ALA N N 124.406 0.041 1 1291 143 143 LYS H H 8.568 0.003 1 1292 143 143 LYS HA H 3.610 0.004 1 1293 143 143 LYS HB2 H 1.727 0.010 2 1294 143 143 LYS HB3 H 1.773 0.008 2 1295 143 143 LYS HG2 H 1.427 0.003 2 1296 143 143 LYS HG3 H 1.549 0.007 2 1297 143 143 LYS HD2 H 1.563 0.005 2 1298 143 143 LYS HD3 H 1.748 0.002 2 1299 143 143 LYS HE2 H 2.970 0.011 2 1300 143 143 LYS HE3 H 2.994 0.006 2 1301 143 143 LYS CA C 59.083 0.076 1 1302 143 143 LYS CB C 31.866 0.025 1 1303 143 143 LYS CG C 25.664 0.045 1 1304 143 143 LYS CD C 28.944 0.085 1 1305 143 143 LYS CE C 41.942 0.029 1 1306 143 143 LYS N N 117.853 0.046 1 1307 144 144 ASN H H 8.013 0.005 1 1308 144 144 ASN HA H 4.267 0.007 1 1309 144 144 ASN HB2 H 2.553 0.005 2 1310 144 144 ASN HB3 H 2.715 0.004 2 1311 144 144 ASN HD21 H 7.534 0.003 1 1312 144 144 ASN HD22 H 6.767 0.003 1 1313 144 144 ASN CA C 55.927 0.074 1 1314 144 144 ASN CB C 37.988 0.042 1 1315 144 144 ASN N N 116.439 0.037 1 1316 144 144 ASN ND2 N 111.976 0.025 1 1317 145 145 ARG H H 7.180 0.004 1 1318 145 145 ARG HA H 3.410 0.007 1 1319 145 145 ARG HB2 H 1.492 0.011 1 1320 145 145 ARG HB3 H 1.492 0.011 1 1321 145 145 ARG HG2 H -0.115 0.010 2 1322 145 145 ARG HG3 H -0.107 0.011 2 1323 145 145 ARG HD2 H 1.808 0.004 2 1324 145 145 ARG HD3 H 2.258 0.003 2 1325 145 145 ARG CA C 58.191 0.051 1 1326 145 145 ARG CB C 28.707 0.100 1 1327 145 145 ARG CG C 23.859 0.028 1 1328 145 145 ARG CD C 41.537 0.041 1 1329 145 145 ARG N N 120.794 0.046 1 1330 146 146 ALA H H 7.867 0.004 1 1331 146 146 ALA HA H 3.669 0.008 1 1332 146 146 ALA HB H 1.494 0.005 1 1333 146 146 ALA CA C 54.979 0.048 1 1334 146 146 ALA CB C 18.206 0.043 1 1335 146 146 ALA N N 120.211 0.037 1 1336 147 147 ASP H H 8.647 0.004 1 1337 147 147 ASP HA H 4.420 0.003 1 1338 147 147 ASP HB2 H 2.570 0.009 2 1339 147 147 ASP HB3 H 2.762 0.005 2 1340 147 147 ASP CA C 57.019 0.054 1 1341 147 147 ASP CB C 39.994 0.035 1 1342 147 147 ASP N N 117.232 0.033 1 1343 148 148 GLN H H 7.702 0.006 1 1344 148 148 GLN HA H 3.916 0.004 1 1345 148 148 GLN HB2 H 1.954 0.002 2 1346 148 148 GLN HB3 H 2.033 0.007 2 1347 148 148 GLN HG2 H 2.284 0.004 2 1348 148 148 GLN HG3 H 2.408 0.008 2 1349 148 148 GLN HE21 H 6.674 0.002 1 1350 148 148 GLN HE22 H 7.226 0.002 1 1351 148 148 GLN CA C 58.429 0.050 1 1352 148 148 GLN CB C 27.706 0.041 1 1353 148 148 GLN CG C 33.683 0.026 1 1354 148 148 GLN N N 120.533 0.062 1 1355 148 148 GLN NE2 N 111.217 0.007 1 1356 149 149 TRP H H 7.666 0.003 1 1357 149 149 TRP HA H 4.644 0.009 1 1358 149 149 TRP HB2 H 2.907 0.007 2 1359 149 149 TRP HB3 H 3.155 0.010 2 1360 149 149 TRP HD1 H 6.751 0.004 1 1361 149 149 TRP HE1 H 9.879 0.001 1 1362 149 149 TRP HE3 H 7.059 0.003 1 1363 149 149 TRP HZ2 H 7.036 0.002 1 1364 149 149 TRP HZ3 H 6.929 0.006 1 1365 149 149 TRP HH2 H 6.770 0.005 1 1366 149 149 TRP CA C 54.205 0.099 1 1367 149 149 TRP CB C 30.299 0.069 1 1368 149 149 TRP CD1 C 122.906 0.049 1 1369 149 149 TRP CE3 C 119.280 0.087 1 1370 149 149 TRP CZ2 C 113.359 0.036 1 1371 149 149 TRP CZ3 C 120.404 0.063 1 1372 149 149 TRP CH2 C 123.327 0.074 1 1373 149 149 TRP N N 118.720 0.023 1 1374 149 149 TRP NE1 N 126.716 0.031 1 1375 150 150 ASN H H 8.203 0.005 1 1376 150 150 ASN HA H 4.417 0.004 1 1377 150 150 ASN HB2 H 2.753 0.009 2 1378 150 150 ASN HB3 H 3.124 0.005 2 1379 150 150 ASN HD21 H 7.495 0.002 1 1380 150 150 ASN HD22 H 6.668 0.002 1 1381 150 150 ASN CA C 54.240 0.056 1 1382 150 150 ASN CB C 37.319 0.046 1 1383 150 150 ASN N N 117.189 0.032 1 1384 150 150 ASN ND2 N 112.204 0.014 1 1385 151 151 VAL H H 8.346 0.004 1 1386 151 151 VAL HA H 4.944 0.004 1 1387 151 151 VAL HB H 2.783 0.005 1 1388 151 151 VAL HG1 H 0.990 0.007 2 1389 151 151 VAL HG2 H 1.169 0.007 2 1390 151 151 VAL CA C 58.417 0.064 1 1391 151 151 VAL CB C 35.608 0.037 1 1392 151 151 VAL CG1 C 22.032 0.035 2 1393 151 151 VAL CG2 C 18.716 0.034 2 1394 151 151 VAL N N 110.248 0.032 1 1395 152 152 ASN H H 8.953 0.004 1 1396 152 152 ASN HA H 4.926 0.004 1 1397 152 152 ASN HB2 H 2.542 0.014 2 1398 152 152 ASN HB3 H 2.614 0.010 2 1399 152 152 ASN HD21 H 6.878 0.012 1 1400 152 152 ASN HD22 H 7.608 0.006 1 1401 152 152 ASN CA C 52.570 0.075 1 1402 152 152 ASN CB C 39.959 0.034 1 1403 152 152 ASN N N 118.101 0.024 1 1404 152 152 ASN ND2 N 113.998 0.017 1 1405 153 153 TYR H H 8.133 0.007 1 1406 153 153 TYR HA H 5.921 0.006 1 1407 153 153 TYR HB2 H 2.568 0.008 2 1408 153 153 TYR HB3 H 2.816 0.013 2 1409 153 153 TYR HD1 H 7.441 0.009 1 1410 153 153 TYR HD2 H 7.441 0.009 1 1411 153 153 TYR HE1 H 6.644 0.013 1 1412 153 153 TYR HE2 H 6.644 0.013 1 1413 153 153 TYR HH H 11.483 0.004 1 1414 153 153 TYR CA C 54.859 0.041 1 1415 153 153 TYR CB C 40.984 0.055 1 1416 153 153 TYR CD1 C 132.037 0.095 1 1417 153 153 TYR CD2 C 132.037 0.095 1 1418 153 153 TYR CE1 C 119.126 0.087 1 1419 153 153 TYR CE2 C 119.126 0.087 1 1420 153 153 TYR N N 118.943 0.036 1 1421 154 154 VAL H H 8.060 0.004 1 1422 154 154 VAL HA H 3.670 0.005 1 1423 154 154 VAL HB H 1.345 0.009 1 1424 154 154 VAL HG1 H 0.588 0.004 2 1425 154 154 VAL HG2 H 0.664 0.006 2 1426 154 154 VAL CA C 60.131 0.058 1 1427 154 154 VAL CB C 36.069 0.038 1 1428 154 154 VAL CG1 C 21.917 0.033 2 1429 154 154 VAL CG2 C 21.861 0.033 2 1430 154 154 VAL N N 128.741 0.041 1 1431 155 155 GLU H H 8.171 0.004 1 1432 155 155 GLU HA H 5.137 0.005 1 1433 155 155 GLU HB2 H 1.629 0.005 1 1434 155 155 GLU HB3 H 1.629 0.005 1 1435 155 155 GLU HG2 H 2.157 0.005 1 1436 155 155 GLU HG3 H 2.157 0.005 1 1437 155 155 GLU CA C 54.702 0.052 1 1438 155 155 GLU CB C 30.375 0.060 1 1439 155 155 GLU CG C 36.049 0.038 1 1440 155 155 GLU N N 123.076 0.036 1 1441 156 156 THR H H 8.902 0.010 1 1442 156 156 THR HA H 4.745 0.009 1 1443 156 156 THR HB H 3.831 0.007 1 1444 156 156 THR HG2 H 0.637 0.009 1 1445 156 156 THR CA C 59.105 0.091 1 1446 156 156 THR CB C 73.065 0.083 1 1447 156 156 THR CG2 C 22.583 0.051 1 1448 156 156 THR N N 114.629 0.037 1 1449 157 157 SER H H 7.986 0.007 1 1450 157 157 SER HA H 4.874 0.001 1 1451 157 157 SER HB2 H 3.936 0.001 1 1452 157 157 SER HB3 H 3.936 0.001 1 1453 157 157 SER CA C 57.025 0.019 1 1454 157 157 SER CB C 64.061 0.010 1 1455 157 157 SER N N 110.537 0.036 1 1456 158 158 ALA H H 8.990 0.005 1 1457 158 158 ALA HA H 3.817 0.005 1 1458 158 158 ALA HB H 1.442 0.005 1 1459 158 158 ALA CA C 54.360 0.059 1 1460 158 158 ALA CB C 18.463 0.026 1 1461 158 158 ALA N N 131.950 0.025 1 1462 159 159 LYS H H 6.867 0.004 1 1463 159 159 LYS HA H 2.379 0.002 1 1464 159 159 LYS HB2 H 0.348 0.012 2 1465 159 159 LYS HB3 H 0.967 0.006 2 1466 159 159 LYS HG2 H 0.396 0.010 2 1467 159 159 LYS HG3 H 0.602 0.013 2 1468 159 159 LYS HD2 H 1.179 0.007 2 1469 159 159 LYS HD3 H 1.319 0.005 2 1470 159 159 LYS HE2 H 2.682 0.008 2 1471 159 159 LYS HE3 H 2.724 0.012 2 1472 159 159 LYS CA C 57.829 0.020 1 1473 159 159 LYS CB C 33.706 0.069 1 1474 159 159 LYS CG C 24.516 0.060 1 1475 159 159 LYS CD C 29.413 0.053 1 1476 159 159 LYS CE C 41.948 0.025 1 1477 159 159 LYS N N 115.114 0.037 1 1478 160 160 THR H H 7.689 0.009 1 1479 160 160 THR HA H 4.044 0.007 1 1480 160 160 THR HB H 4.333 0.003 1 1481 160 160 THR HG1 H 5.245 0.005 1 1482 160 160 THR HG2 H 0.957 0.004 1 1483 160 160 THR CA C 60.959 0.046 1 1484 160 160 THR CB C 69.047 0.031 1 1485 160 160 THR CG2 C 21.000 0.031 1 1486 160 160 THR N N 105.771 0.046 1 1487 161 161 ARG H H 7.599 0.007 1 1488 161 161 ARG HA H 3.414 0.006 1 1489 161 161 ARG HB2 H 1.684 0.008 2 1490 161 161 ARG HB3 H 2.119 0.003 2 1491 161 161 ARG HG2 H 1.176 0.011 2 1492 161 161 ARG HG3 H 1.705 0.008 2 1493 161 161 ARG HD2 H 3.028 0.005 1 1494 161 161 ARG HD3 H 3.028 0.005 1 1495 161 161 ARG CA C 58.457 0.062 1 1496 161 161 ARG CB C 29.809 0.032 1 1497 161 161 ARG CG C 31.902 0.048 1 1498 161 161 ARG CD C 43.102 0.059 1 1499 161 161 ARG N N 118.226 0.039 1 1500 162 162 ALA H H 7.535 0.004 1 1501 162 162 ALA HA H 4.047 0.005 1 1502 162 162 ALA HB H 1.102 0.004 1 1503 162 162 ALA CA C 53.768 0.024 1 1504 162 162 ALA CB C 18.202 0.055 1 1505 162 162 ALA N N 126.080 0.032 1 1506 163 163 ASN H H 8.914 0.005 1 1507 163 163 ASN HA H 4.523 0.006 1 1508 163 163 ASN HB2 H 2.697 0.006 2 1509 163 163 ASN HB3 H 3.160 0.008 2 1510 163 163 ASN HD21 H 7.855 0.003 1 1511 163 163 ASN HD22 H 6.747 0.008 1 1512 163 163 ASN CA C 54.123 0.056 1 1513 163 163 ASN CB C 36.865 0.037 1 1514 163 163 ASN N N 115.657 0.031 1 1515 163 163 ASN ND2 N 111.887 0.049 1 1516 164 164 VAL H H 7.353 0.007 1 1517 164 164 VAL HA H 3.361 0.005 1 1518 164 164 VAL HB H 1.826 0.004 1 1519 164 164 VAL HG1 H 0.707 0.008 2 1520 164 164 VAL HG2 H 1.000 0.006 2 1521 164 164 VAL CA C 67.405 0.086 1 1522 164 164 VAL CB C 31.137 0.020 1 1523 164 164 VAL CG1 C 24.423 0.043 2 1524 164 164 VAL CG2 C 21.138 0.043 2 1525 164 164 VAL N N 119.795 0.027 1 1526 165 165 ASP H H 8.029 0.004 1 1527 165 165 ASP HA H 4.478 0.004 1 1528 165 165 ASP HB2 H 2.448 0.008 2 1529 165 165 ASP HB3 H 2.454 0.011 2 1530 165 165 ASP CA C 57.750 0.067 1 1531 165 165 ASP CB C 39.347 0.050 1 1532 165 165 ASP N N 116.504 0.023 1 1533 166 166 LYS H H 7.688 0.007 1 1534 166 166 LYS HA H 3.858 0.007 1 1535 166 166 LYS HB2 H 1.462 0.013 2 1536 166 166 LYS HB3 H 1.689 0.006 2 1537 166 166 LYS HG2 H 0.822 0.008 2 1538 166 166 LYS HG3 H 1.382 0.014 2 1539 166 166 LYS HD2 H 1.250 0.008 2 1540 166 166 LYS HD3 H 1.543 0.002 2 1541 166 166 LYS HE2 H 2.623 0.004 2 1542 166 166 LYS HE3 H 3.028 0.005 2 1543 166 166 LYS CA C 59.600 0.070 1 1544 166 166 LYS CB C 32.212 0.043 1 1545 166 166 LYS CG C 24.766 0.047 1 1546 166 166 LYS CD C 29.278 0.028 1 1547 166 166 LYS CE C 42.157 0.029 1 1548 166 166 LYS N N 117.123 0.032 1 1549 167 167 VAL H H 7.374 0.007 1 1550 167 167 VAL HA H 3.629 0.003 1 1551 167 167 VAL HB H 1.638 0.007 1 1552 167 167 VAL HG1 H 0.620 0.002 2 1553 167 167 VAL HG2 H 0.682 0.002 2 1554 167 167 VAL CA C 65.678 0.069 1 1555 167 167 VAL CB C 30.181 0.050 1 1556 167 167 VAL CG1 C 18.503 0.034 2 1557 167 167 VAL CG2 C 23.549 0.029 2 1558 167 167 VAL N N 109.324 0.024 1 1559 168 168 PHE H H 6.645 0.003 1 1560 168 168 PHE HA H 3.627 0.005 1 1561 168 168 PHE HB2 H 1.818 0.007 2 1562 168 168 PHE HB3 H 2.058 0.005 2 1563 168 168 PHE HD1 H 6.735 0.011 1 1564 168 168 PHE HD2 H 6.735 0.011 1 1565 168 168 PHE HE1 H 6.663 0.008 1 1566 168 168 PHE HE2 H 6.663 0.008 1 1567 168 168 PHE HZ H 6.670 0.007 1 1568 168 168 PHE CA C 62.941 0.038 1 1569 168 168 PHE CB C 39.162 0.043 1 1570 168 168 PHE CD1 C 130.627 0.095 1 1571 168 168 PHE CD2 C 130.627 0.095 1 1572 168 168 PHE CE1 C 128.213 0.019 1 1573 168 168 PHE CE2 C 128.213 0.019 1 1574 168 168 PHE CZ C 129.779 0.047 1 1575 168 168 PHE N N 116.762 0.027 1 1576 169 169 PHE H H 8.864 0.004 1 1577 169 169 PHE HA H 4.060 0.007 1 1578 169 169 PHE HB2 H 2.826 0.005 2 1579 169 169 PHE HB3 H 3.207 0.005 2 1580 169 169 PHE HD1 H 7.368 0.010 1 1581 169 169 PHE HD2 H 7.368 0.010 1 1582 169 169 PHE HE1 H 7.402 0.012 1 1583 169 169 PHE HE2 H 7.402 0.012 1 1584 169 169 PHE HZ H 7.268 0.006 1 1585 169 169 PHE CA C 61.400 0.076 1 1586 169 169 PHE CB C 37.658 0.034 1 1587 169 169 PHE CD1 C 130.829 0.070 1 1588 169 169 PHE CD2 C 130.829 0.070 1 1589 169 169 PHE CE1 C 130.830 0.048 1 1590 169 169 PHE CE2 C 130.830 0.048 1 1591 169 169 PHE CZ C 129.433 0.077 1 1592 169 169 PHE N N 118.956 0.032 1 1593 170 170 ASP H H 9.419 0.004 1 1594 170 170 ASP HA H 4.307 0.005 1 1595 170 170 ASP HB2 H 2.393 0.007 2 1596 170 170 ASP HB3 H 2.694 0.006 2 1597 170 170 ASP CA C 57.375 0.091 1 1598 170 170 ASP CB C 38.669 0.046 1 1599 170 170 ASP N N 119.699 0.033 1 1600 171 171 LEU H H 7.498 0.005 1 1601 171 171 LEU HA H 3.938 0.007 1 1602 171 171 LEU HB2 H 1.595 0.005 2 1603 171 171 LEU HB3 H 1.344 0.012 2 1604 171 171 LEU HG H 1.211 0.006 1 1605 171 171 LEU HD1 H 0.476 0.006 2 1606 171 171 LEU HD2 H 0.610 0.004 2 1607 171 171 LEU CA C 57.492 0.036 1 1608 171 171 LEU CB C 41.019 0.039 1 1609 171 171 LEU CG C 26.245 0.047 1 1610 171 171 LEU CD1 C 27.982 0.042 2 1611 171 171 LEU CD2 C 22.620 0.043 2 1612 171 171 LEU N N 119.713 0.023 1 1613 172 172 MET H H 8.121 0.003 1 1614 172 172 MET HA H 3.347 0.012 1 1615 172 172 MET HB2 H 1.585 0.006 2 1616 172 172 MET HB3 H 2.360 0.014 2 1617 172 172 MET HG2 H 1.813 0.011 2 1618 172 172 MET HG3 H 2.757 0.012 2 1619 172 172 MET HE H 1.483 0.003 1 1620 172 172 MET CA C 60.932 0.074 1 1621 172 172 MET CB C 35.268 0.068 1 1622 172 172 MET CG C 33.250 0.056 1 1623 172 172 MET CE C 17.307 0.033 1 1624 172 172 MET N N 117.110 0.032 1 1625 173 173 ARG H H 8.192 0.006 1 1626 173 173 ARG HA H 3.623 0.009 1 1627 173 173 ARG HB2 H 1.924 0.013 2 1628 173 173 ARG HB3 H 1.917 0.000 2 1629 173 173 ARG HG2 H 1.389 0.012 2 1630 173 173 ARG HG3 H 1.784 0.005 2 1631 173 173 ARG HD2 H 3.008 0.013 2 1632 173 173 ARG HD3 H 3.259 0.008 2 1633 173 173 ARG CA C 60.930 0.026 1 1634 173 173 ARG CB C 29.059 0.048 1 1635 173 173 ARG CG C 26.137 0.044 1 1636 173 173 ARG CD C 43.631 0.044 1 1637 173 173 ARG N N 117.084 0.028 1 1638 174 174 GLU H H 7.524 0.004 1 1639 174 174 GLU HA H 4.106 0.004 1 1640 174 174 GLU HB2 H 2.094 0.004 2 1641 174 174 GLU HB3 H 2.204 0.010 2 1642 174 174 GLU HG2 H 2.290 0.006 2 1643 174 174 GLU HG3 H 2.339 0.012 2 1644 174 174 GLU CA C 59.208 0.065 1 1645 174 174 GLU CB C 29.558 0.055 1 1646 174 174 GLU CG C 35.476 0.052 1 1647 174 174 GLU N N 120.538 0.040 1 1648 175 175 ILE H H 8.174 0.005 1 1649 175 175 ILE HA H 3.390 0.008 1 1650 175 175 ILE HB H 1.370 0.011 1 1651 175 175 ILE HG12 H 0.639 0.008 2 1652 175 175 ILE HG13 H 1.594 0.008 2 1653 175 175 ILE HG2 H 0.849 0.007 1 1654 175 175 ILE HD1 H 0.459 0.007 1 1655 175 175 ILE CA C 65.872 0.076 1 1656 175 175 ILE CB C 38.001 0.049 1 1657 175 175 ILE CG1 C 27.551 0.041 1 1658 175 175 ILE CG2 C 19.091 0.039 1 1659 175 175 ILE CD1 C 14.964 0.044 1 1660 175 175 ILE N N 120.694 0.037 1 1661 176 176 ARG H H 8.483 0.004 1 1662 176 176 ARG HA H 3.612 0.009 1 1663 176 176 ARG HB2 H 1.477 0.020 2 1664 176 176 ARG HB3 H 1.960 0.011 2 1665 176 176 ARG CA C 59.508 0.072 1 1666 176 176 ARG CB C 30.316 0.049 1 1667 176 176 ARG N N 119.645 0.037 1 1668 177 177 ALA H H 7.774 0.006 1 1669 177 177 ALA HA H 4.034 0.006 1 1670 177 177 ALA HB H 1.467 0.003 1 1671 177 177 ALA CA C 54.978 0.052 1 1672 177 177 ALA CB C 17.785 0.034 1 1673 177 177 ALA N N 119.631 0.026 1 1674 178 178 ARG H H 7.679 0.005 1 1675 178 178 ARG HA H 4.106 0.008 1 1676 178 178 ARG HB2 H 2.005 0.009 2 1677 178 178 ARG HB3 H 2.029 0.015 2 1678 178 178 ARG HG2 H 1.638 0.006 2 1679 178 178 ARG HG3 H 1.941 0.003 2 1680 178 178 ARG HD2 H 3.215 0.006 1 1681 178 178 ARG HD3 H 3.215 0.006 1 1682 178 178 ARG CA C 57.060 0.062 1 1683 178 178 ARG CB C 28.807 0.061 1 1684 178 178 ARG CG C 26.215 0.046 1 1685 178 178 ARG CD C 41.628 0.040 1 1686 178 178 ARG N N 117.154 0.020 1 1687 179 179 LYS H H 8.065 0.007 1 1688 179 179 LYS HA H 4.034 0.007 1 1689 179 179 LYS HB2 H 1.846 0.003 1 1690 179 179 LYS HB3 H 1.846 0.003 1 1691 179 179 LYS HD2 H 1.309 0.006 2 1692 179 179 LYS HD3 H 1.617 0.016 2 1693 179 179 LYS CA C 58.900 0.069 1 1694 179 179 LYS CB C 33.334 0.058 1 1695 179 179 LYS CD C 26.893 0.049 1 1696 179 179 LYS N N 118.956 0.019 1 1697 180 180 MET H H 7.900 0.005 1 1698 180 180 MET HA H 4.262 0.006 1 1699 180 180 MET HB2 H 2.060 0.008 2 1700 180 180 MET HB3 H 2.139 0.006 2 1701 180 180 MET HG2 H 2.561 0.007 2 1702 180 180 MET HG3 H 2.697 0.005 2 1703 180 180 MET HE H 2.031 0.008 1 1704 180 180 MET CA C 56.760 0.117 1 1705 180 180 MET CB C 32.312 0.076 1 1706 180 180 MET CG C 32.015 0.035 1 1707 180 180 MET CE C 16.449 0.026 1 1708 180 180 MET N N 117.302 0.033 1 1709 181 181 GLU H H 7.709 0.007 1 1710 181 181 GLU HA H 4.105 0.004 1 1711 181 181 GLU HB2 H 2.039 0.003 1 1712 181 181 GLU HB3 H 2.039 0.003 1 1713 181 181 GLU HG2 H 2.263 0.013 2 1714 181 181 GLU HG3 H 2.350 0.013 2 1715 181 181 GLU CA C 57.393 0.029 1 1716 181 181 GLU CB C 29.665 0.038 1 1717 181 181 GLU CG C 35.966 0.098 1 1718 181 181 GLU N N 119.857 0.041 1 1719 182 182 ASP H H 8.028 0.007 1 1720 182 182 ASP HA H 4.585 0.003 1 1721 182 182 ASP HB2 H 2.600 0.004 2 1722 182 182 ASP HB3 H 2.697 0.006 2 1723 182 182 ASP CA C 54.558 0.043 1 1724 182 182 ASP CB C 40.942 0.032 1 1725 182 182 ASP N N 119.328 0.035 1 1726 183 183 SER H H 7.887 0.003 1 1727 183 183 SER HA H 4.402 0.003 1 1728 183 183 SER HB2 H 3.856 0.007 1 1729 183 183 SER HB3 H 3.856 0.007 1 1730 183 183 SER CA C 58.256 0.012 1 1731 183 183 SER CB C 63.677 0.019 1 1732 183 183 SER N N 115.301 0.020 1 1733 184 184 LYS H H 7.731 0.005 1 1734 184 184 LYS HA H 4.078 0.004 1 1735 184 184 LYS HB2 H 1.680 0.004 2 1736 184 184 LYS HB3 H 1.772 0.003 2 1737 184 184 LYS HG2 H 1.349 0.005 1 1738 184 184 LYS HG3 H 1.349 0.005 1 1739 184 184 LYS HD2 H 1.593 0.005 1 1740 184 184 LYS HD3 H 1.593 0.005 1 1741 184 184 LYS HE2 H 2.916 0.003 2 1742 184 184 LYS HE3 H 2.916 0.003 2 1743 184 184 LYS CA C 57.664 0.024 1 1744 184 184 LYS CB C 33.315 0.029 1 1745 184 184 LYS CG C 24.522 0.011 1 1746 184 184 LYS CD C 28.965 0.000 1 1747 184 184 LYS CE C 42.015 0.054 1 1748 184 184 LYS N N 127.853 0.017 1 stop_ save_