data_18250 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE of Bcl-XL ; _BMRB_accession_number 18250 _BMRB_flat_file_name bmr18250.str _Entry_type original _Submission_date 2012-02-09 _Accession_date 2012-02-09 _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 Wysoczanski Piotr . . 2 Mart Robert J. . 3 Loveridge Joel E. . 4 Williams Christopher . . 5 Whittaker Sarah B.-M. . 6 Crump Matthew P. . 7 Allemann Rudolf K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 948 "13C chemical shifts" 733 "15N chemical shifts" 183 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-14 update BMRB 'update entry citation' 2012-03-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18238 . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of a Photoswitchable Apoptosis Activating Bak Peptide Bound to Bcl-x(L).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22515821 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wysoczanski Piotr . . 2 Mart Robert J. . 3 Loveridge 'E. Joel' . . 4 Williams Christopher . . 5 Whittaker 'Sara B-M' . . 6 Crump Matthew P. . 7 Allemann Rudolf K. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 134 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7644 _Page_last 7647 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Bcl-XL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BCL-XL $BCL-XL 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_BCL-XL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BCL-XL _Molecular_mass 21455.721 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 185 _Mol_residue_sequence ; MSQSNRELVVDFLSYKLSQK GYSWSQFSDVEENRTEAPEG TESEAVKQALREAGDEFELR YRRAFSDLTSQLHITPGTAY QSFEQVVNELFRDGVNWGRI VAFFSFGGALCVESVDKEMQ VLVSRIAAWMATYLNDHLEP WIQENGGWDTFVELYGNNAA AESRKGQERLEHHHHHHLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLN 4 SER 5 ASN 6 ARG 7 GLU 8 LEU 9 VAL 10 VAL 11 ASP 12 PHE 13 LEU 14 SER 15 TYR 16 LYS 17 LEU 18 SER 19 GLN 20 LYS 21 GLY 22 TYR 23 SER 24 TRP 25 SER 26 GLN 27 PHE 28 SER 29 ASP 30 VAL 31 GLU 32 GLU 33 ASN 34 ARG 35 THR 36 GLU 37 ALA 38 PRO 39 GLU 40 GLY 41 THR 42 GLU 43 SER 44 GLU 45 ALA 46 VAL 47 LYS 48 GLN 49 ALA 50 LEU 51 ARG 52 GLU 53 ALA 54 GLY 55 ASP 56 GLU 57 PHE 58 GLU 59 LEU 60 ARG 61 TYR 62 ARG 63 ARG 64 ALA 65 PHE 66 SER 67 ASP 68 LEU 69 THR 70 SER 71 GLN 72 LEU 73 HIS 74 ILE 75 THR 76 PRO 77 GLY 78 THR 79 ALA 80 TYR 81 GLN 82 SER 83 PHE 84 GLU 85 GLN 86 VAL 87 VAL 88 ASN 89 GLU 90 LEU 91 PHE 92 ARG 93 ASP 94 GLY 95 VAL 96 ASN 97 TRP 98 GLY 99 ARG 100 ILE 101 VAL 102 ALA 103 PHE 104 PHE 105 SER 106 PHE 107 GLY 108 GLY 109 ALA 110 LEU 111 CYS 112 VAL 113 GLU 114 SER 115 VAL 116 ASP 117 LYS 118 GLU 119 MET 120 GLN 121 VAL 122 LEU 123 VAL 124 SER 125 ARG 126 ILE 127 ALA 128 ALA 129 TRP 130 MET 131 ALA 132 THR 133 TYR 134 LEU 135 ASN 136 ASP 137 HIS 138 LEU 139 GLU 140 PRO 141 TRP 142 ILE 143 GLN 144 GLU 145 ASN 146 GLY 147 GLY 148 TRP 149 ASP 150 THR 151 PHE 152 VAL 153 GLU 154 LEU 155 TYR 156 GLY 157 ASN 158 ASN 159 ALA 160 ALA 161 ALA 162 GLU 163 SER 164 ARG 165 LYS 166 GLY 167 GLN 168 GLU 169 ARG 170 LEU 171 GLU 172 HIS 173 HIS 174 HIS 175 HIS 176 HIS 177 HIS 178 LEU 179 GLU 180 HIS 181 HIS 182 HIS 183 HIS 184 HIS 185 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18238 BCL-XL 100.00 185 100.00 100.00 2.48e-133 BMRB 18792 BCL-xL_apo 95.68 181 100.00 100.00 2.19e-127 BMRB 18793 BCL-xL_comp 95.68 180 100.00 100.00 2.14e-127 PDB 1G5J "Complex Of Bcl-Xl With Peptide From Bad" 92.43 175 100.00 100.00 2.28e-122 PDB 1YSG 'Solution Structure Of The Anti-Apoptotic Protein Bcl-Xl In Complex With "sar By Nmr" Ligands' 95.68 181 100.00 100.00 2.19e-127 PDB 1YSI "Solution Structure Of The Anti-apoptotic Protein Bcl-xl In Complex With An Acyl-sulfonamide-based Ligand" 95.68 181 100.00 100.00 2.19e-127 PDB 1YSN "Solution Structure Of The Anti-Apoptotic Protein Bcl-Xl Complexed With An Acyl-Sulfonamide-Based Ligand" 95.68 181 100.00 100.00 2.19e-127 PDB 2LP8 "Solution Structure Of An Apoptosis Activating Photoswitchable Bak Peptide Bound To Bcl-Xl" 100.00 185 100.00 100.00 2.48e-133 PDB 2LPC "Nmr Structure Of Bcl-Xl" 100.00 185 100.00 100.00 2.48e-133 PDB 2M03 "Solution Structure Of Bcl-xl Determined With Selective Isotope Labelling Of I,l,v Sidechains" 95.68 181 100.00 100.00 2.19e-127 PDB 2M04 "Solution Structure Of Bcl-xl In Complex With Puma Bh3 Peptide" 95.68 180 100.00 100.00 2.14e-127 PDB 2O1Y "Solution Structure Of The Anti-Apoptotic Protein Bcl-Xl In Complex With An Acyl-Sulfonamide-Based Ligand" 95.68 181 100.00 100.00 2.19e-127 PDB 2PON "Solution Structure Of The Bcl-XlBECLIN-1 Complex" 84.32 156 100.00 100.00 9.73e-111 PDB 2YXJ "Crystal Structure Of Bcl-Xl In Complex With Abt-737" 95.68 181 100.00 100.00 2.19e-127 PDB 3PL7 "Crystal Structure Of Bcl-xl In Complex With The Baxbh3 Domain" 95.68 181 100.00 100.00 2.19e-127 PDB 3QKD "Crystal Structure Of Bcl-Xl In Complex With A Quinazoline Sulfonamide Inhibitor" 95.68 181 100.00 100.00 2.19e-127 PDB 3SP7 "Crystal Structure Of Bcl-Xl Bound To Bm903" 91.35 172 100.00 100.00 1.15e-120 PDB 3SPF "Crystal Structure Of Bcl-Xl Bound To Bm501" 91.35 171 99.41 99.41 5.34e-118 PDB 3WIZ "Crystal Structure Of Bcl-xl In Complex With Compound 10" 95.68 177 100.00 100.00 3.63e-127 PDB 3ZK6 "Crystal Structure Of Bcl-xl In Complex With Inhibitor (compound 2)" 95.68 181 97.74 97.74 4.27e-124 PDB 3ZLN "Crystal Structure Of Bcl-xl In Complex With Inhibitor (compound 3)." 95.68 181 100.00 100.00 2.19e-127 PDB 3ZLO "Crystal Structure Of Bcl-xl In Complex With Inhibitor (compound 6)" 95.68 181 100.00 100.00 2.19e-127 PDB 4EHR "Crystal Structure Of Bcl-Xl Complex With 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1h-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1h)- Isoquino" 91.35 172 100.00 100.00 1.05e-120 PDB 4PPI "Crystal Structure Of Bcl-xl Hexamer" 91.35 169 100.00 100.00 9.60e-121 PDB 4QVE "Crystal Structure Of Bcl-xl In Complex With Bid Bh3 Domain" 91.35 169 100.00 100.00 9.60e-121 PDB 4QVF "Crystal Structure Of Bcl-xl In Complex With Bim Bh3 Domain" 91.35 169 100.00 100.00 9.60e-121 DBJ BAE87681 "unnamed protein product [Macaca fascicularis]" 52.97 148 96.94 96.94 7.84e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $BCL-XL Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2L1, BCL2L, BCLX' 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 $BCL-XL 'recombinant technology' . ESCHERICHIA "COLI BL21(DE3)" BL21(DE3) pET19b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BCL-XL . mM 1.5 1.7 '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 5 mM . . 'natural abundance' 2-mercaptoethanol 5 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution, refinment' stop_ _Details . save_ save_NMRPipe _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength '600 MHZ' _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 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample 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' 5 . mM pH 7.3 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BCL-XL _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 MET HA H 4.340 0.008 1 2 1 1 MET HB2 H 1.909 0.002 1 3 1 1 MET HB3 H 1.909 0.002 1 4 1 1 MET HG2 H 2.258 0.008 2 5 1 1 MET HG3 H 2.308 0.007 2 6 1 1 MET HE H 1.189 0.006 1 7 1 1 MET C C 175.758 0.000 1 8 1 1 MET CA C 56.606 0.034 1 9 1 1 MET CB C 30.576 0.000 1 10 1 1 MET CG C 36.360 0.008 1 11 1 1 MET CE C 21.744 0.000 1 12 2 2 SER H H 7.955 0.003 1 13 2 2 SER HA H 4.270 0.002 1 14 2 2 SER HB2 H 3.811 0.024 1 15 2 2 SER HB3 H 3.832 0.027 1 16 2 2 SER CA C 59.961 0.042 1 17 2 2 SER CB C 64.958 0.084 1 18 2 2 SER N N 122.263 0.051 1 19 3 3 GLN HA H 4.387 0.000 1 20 3 3 GLN HB2 H 2.108 0.015 2 21 3 3 GLN HB3 H 2.108 0.015 2 22 3 3 GLN HG2 H 2.308 0.002 1 23 3 3 GLN HG3 H 2.308 0.002 1 24 3 3 GLN HE21 H 6.872 0.003 1 25 3 3 GLN HE22 H 7.671 0.003 1 26 3 3 GLN C C 179.078 0.023 1 27 3 3 GLN CA C 56.616 0.099 1 28 3 3 GLN CB C 29.224 0.023 1 29 3 3 GLN CG C 33.668 0.050 1 30 3 3 GLN CD C 179.570 0.022 1 31 3 3 GLN NE2 N 112.345 0.263 1 32 4 4 SER H H 8.647 0.007 1 33 4 4 SER HA H 4.465 0.015 1 34 4 4 SER HB2 H 3.907 0.004 2 35 4 4 SER HB3 H 4.063 0.008 2 36 4 4 SER C C 175.930 0.034 1 37 4 4 SER CA C 58.994 0.039 1 38 4 4 SER CB C 63.490 0.037 1 39 4 4 SER N N 117.102 0.086 1 40 5 5 ASN H H 8.603 0.010 1 41 5 5 ASN HA H 4.744 0.012 1 42 5 5 ASN HB2 H 2.748 0.009 2 43 5 5 ASN HB3 H 3.089 0.008 2 44 5 5 ASN HD21 H 7.504 0.006 1 45 5 5 ASN HD22 H 8.018 0.005 1 46 5 5 ASN C C 177.378 0.007 1 47 5 5 ASN CA C 56.150 0.072 1 48 5 5 ASN CB C 38.363 0.055 1 49 5 5 ASN CG C 175.017 0.018 1 50 5 5 ASN N N 122.476 0.070 1 51 5 5 ASN ND2 N 112.370 0.143 1 52 6 6 ARG H H 8.252 0.004 1 53 6 6 ARG HA H 3.927 0.010 1 54 6 6 ARG HB2 H 1.929 0.009 1 55 6 6 ARG HB3 H 1.929 0.009 1 56 6 6 ARG HG2 H 1.639 0.004 2 57 6 6 ARG HG3 H 1.639 0.003 2 58 6 6 ARG HD2 H 3.190 0.011 1 59 6 6 ARG HD3 H 3.190 0.011 1 60 6 6 ARG C C 177.331 0.023 1 61 6 6 ARG CA C 59.861 0.088 1 62 6 6 ARG CB C 29.756 0.122 1 63 6 6 ARG CG C 27.414 0.045 1 64 6 6 ARG CD C 43.257 0.023 1 65 6 6 ARG N N 120.024 0.074 1 66 7 7 GLU H H 7.953 0.004 1 67 7 7 GLU HA H 3.907 0.005 1 68 7 7 GLU HB2 H 2.001 0.008 2 69 7 7 GLU HB3 H 2.102 0.010 2 70 7 7 GLU HG2 H 2.217 0.008 2 71 7 7 GLU HG3 H 2.366 0.007 2 72 7 7 GLU C C 179.388 0.028 1 73 7 7 GLU CA C 59.380 0.055 1 74 7 7 GLU CB C 29.624 0.076 1 75 7 7 GLU CG C 36.876 0.115 1 76 7 7 GLU N N 117.799 0.072 1 77 8 8 LEU H H 7.726 0.007 1 78 8 8 LEU HA H 3.875 0.013 1 79 8 8 LEU HB2 H 1.287 0.011 2 80 8 8 LEU HB3 H 1.793 0.012 2 81 8 8 LEU HG H 1.466 0.009 1 82 8 8 LEU HD1 H -0.020 0.005 2 83 8 8 LEU HD2 H 0.125 0.004 2 84 8 8 LEU C C 178.368 0.018 1 85 8 8 LEU CA C 58.116 0.056 1 86 8 8 LEU CB C 41.926 0.043 1 87 8 8 LEU CG C 26.237 0.072 1 88 8 8 LEU CD1 C 24.286 0.106 2 89 8 8 LEU CD2 C 23.524 0.112 2 90 8 8 LEU N N 119.794 0.057 1 91 9 9 VAL H H 7.765 0.006 1 92 9 9 VAL HA H 3.678 0.009 1 93 9 9 VAL HB H 2.416 0.006 1 94 9 9 VAL HG1 H 1.074 0.008 2 95 9 9 VAL HG2 H 1.224 0.015 2 96 9 9 VAL C C 177.085 0.046 1 97 9 9 VAL CA C 67.766 0.099 1 98 9 9 VAL CB C 32.429 0.041 1 99 9 9 VAL CG1 C 24.136 0.119 2 100 9 9 VAL CG2 C 22.941 0.113 2 101 9 9 VAL N N 117.818 0.040 1 102 10 10 VAL H H 8.333 0.008 1 103 10 10 VAL HA H 2.926 0.011 1 104 10 10 VAL HB H 1.762 0.005 1 105 10 10 VAL HG1 H 0.134 0.006 2 106 10 10 VAL HG2 H 0.857 0.010 2 107 10 10 VAL C C 178.588 0.042 1 108 10 10 VAL CA C 67.029 0.073 1 109 10 10 VAL CB C 31.401 0.068 1 110 10 10 VAL CG1 C 20.182 0.049 2 111 10 10 VAL CG2 C 22.816 0.128 2 112 10 10 VAL N N 117.317 0.071 1 113 11 11 ASP H H 8.070 0.005 1 114 11 11 ASP HA H 4.083 0.009 1 115 11 11 ASP HB2 H 2.561 0.011 2 116 11 11 ASP HB3 H 2.675 0.046 2 117 11 11 ASP C C 177.495 0.012 1 118 11 11 ASP CA C 58.947 0.026 1 119 11 11 ASP CB C 43.345 0.093 1 120 11 11 ASP N N 120.859 0.096 1 121 12 12 PHE H H 8.327 0.005 1 122 12 12 PHE HA H 3.953 0.013 1 123 12 12 PHE HB2 H 3.126 0.009 2 124 12 12 PHE HB3 H 3.503 0.014 2 125 12 12 PHE HD1 H 7.094 0.014 3 126 12 12 PHE HD2 H 7.094 0.014 3 127 12 12 PHE HE1 H 7.471 0.005 3 128 12 12 PHE HE2 H 7.471 0.005 3 129 12 12 PHE C C 178.083 0.023 1 130 12 12 PHE CA C 63.221 0.049 1 131 12 12 PHE CB C 40.134 0.064 1 132 12 12 PHE CD1 C 131.492 0.078 3 133 12 12 PHE CD2 C 131.492 0.078 3 134 12 12 PHE CE1 C 131.368 0.083 3 135 12 12 PHE CE2 C 131.368 0.083 3 136 12 12 PHE N N 120.293 0.054 1 137 13 13 LEU H H 8.907 0.004 1 138 13 13 LEU HA H 3.990 0.008 1 139 13 13 LEU HB2 H 1.508 0.009 2 140 13 13 LEU HB3 H 1.817 0.010 2 141 13 13 LEU HG H 2.273 0.009 1 142 13 13 LEU HD1 H 0.953 0.011 1 143 13 13 LEU HD2 H 0.952 0.010 1 144 13 13 LEU C C 179.454 0.018 1 145 13 13 LEU CA C 58.291 0.059 1 146 13 13 LEU CB C 41.739 0.070 1 147 13 13 LEU CG C 26.659 0.142 1 148 13 13 LEU CD1 C 21.852 0.049 2 149 13 13 LEU CD2 C 25.766 0.163 2 150 13 13 LEU N N 116.845 0.064 1 151 14 14 SER H H 8.503 0.005 1 152 14 14 SER HA H 4.257 0.014 1 153 14 14 SER HB2 H 3.835 0.003 2 154 14 14 SER HB3 H 3.960 0.011 2 155 14 14 SER C C 177.281 0.021 1 156 14 14 SER CA C 62.641 0.065 1 157 14 14 SER CB C 62.594 0.000 1 158 14 14 SER N N 114.306 0.098 1 159 15 15 TYR H H 8.252 0.007 1 160 15 15 TYR HA H 4.388 0.013 1 161 15 15 TYR HB2 H 3.043 0.005 1 162 15 15 TYR HD1 H 6.767 0.013 3 163 15 15 TYR HD2 H 6.767 0.013 3 164 15 15 TYR HE1 H 6.890 0.002 3 165 15 15 TYR HE2 H 6.890 0.002 3 166 15 15 TYR C C 178.247 0.003 1 167 15 15 TYR CA C 60.311 0.087 1 168 15 15 TYR CB C 37.990 0.156 1 169 15 15 TYR CD1 C 132.182 0.073 3 170 15 15 TYR CD2 C 132.182 0.073 3 171 15 15 TYR CE1 C 117.411 0.000 3 172 15 15 TYR CE2 C 117.411 0.000 3 173 15 15 TYR N N 124.988 0.063 1 174 16 16 LYS H H 8.331 0.005 1 175 16 16 LYS HA H 3.829 0.017 1 176 16 16 LYS C C 180.272 0.035 1 177 16 16 LYS CA C 57.063 0.042 1 178 16 16 LYS CB C 29.849 0.051 1 179 16 16 LYS N N 120.256 0.065 1 180 17 17 LEU H H 8.726 0.003 1 181 17 17 LEU HA H 4.075 0.009 1 182 17 17 LEU HB2 H 1.522 0.012 2 183 17 17 LEU HB3 H 2.143 0.014 2 184 17 17 LEU HG H 1.846 0.010 1 185 17 17 LEU HD1 H 0.764 0.007 2 186 17 17 LEU HD2 H 0.932 0.010 2 187 17 17 LEU C C 179.917 0.010 1 188 17 17 LEU CA C 58.693 0.101 1 189 17 17 LEU CB C 41.178 0.081 1 190 17 17 LEU CG C 27.931 0.158 1 191 17 17 LEU CD1 C 23.988 0.056 2 192 17 17 LEU CD2 C 26.397 0.110 2 193 17 17 LEU N N 118.564 0.046 1 194 18 18 SER H H 8.394 0.019 1 195 18 18 SER HA H 4.696 0.007 1 196 18 18 SER HB2 H 4.098 0.005 2 197 18 18 SER HB3 H 4.214 0.012 2 198 18 18 SER C C 178.612 0.002 1 199 18 18 SER CA C 61.783 0.089 1 200 18 18 SER CB C 62.613 0.138 1 201 18 18 SER N N 117.861 0.049 1 202 19 19 GLN H H 7.691 0.005 1 203 19 19 GLN HA H 4.017 0.005 1 204 19 19 GLN HG2 H 1.996 0.027 2 205 19 19 GLN HG3 H 2.109 0.010 2 206 19 19 GLN HE21 H 6.849 0.008 1 207 19 19 GLN HE22 H 7.524 0.009 1 208 19 19 GLN C C 177.237 0.017 1 209 19 19 GLN CA C 58.536 0.154 1 210 19 19 GLN CB C 28.795 0.195 1 211 19 19 GLN CG C 34.463 0.106 1 212 19 19 GLN CD C 179.723 0.007 1 213 19 19 GLN N N 122.899 0.060 1 214 19 19 GLN NE2 N 114.612 0.250 1 215 20 20 LYS H H 7.268 0.003 1 216 20 20 LYS HA H 4.425 0.008 1 217 20 20 LYS HB2 H 1.783 0.025 2 218 20 20 LYS HB3 H 2.122 0.008 2 219 20 20 LYS HG2 H 1.039 0.028 2 220 20 20 LYS HG3 H 1.573 0.010 2 221 20 20 LYS HD2 H 1.679 0.009 2 222 20 20 LYS HD3 H 1.679 0.009 2 223 20 20 LYS HE2 H 3.025 0.015 1 224 20 20 LYS HE3 H 3.025 0.015 1 225 20 20 LYS C C 175.581 0.024 1 226 20 20 LYS CA C 54.032 0.168 1 227 20 20 LYS CB C 32.659 0.150 1 228 20 20 LYS CG C 25.109 0.071 1 229 20 20 LYS CD C 28.269 0.070 1 230 20 20 LYS CE C 42.272 0.136 1 231 20 20 LYS N N 116.425 0.049 1 232 21 21 GLY H H 7.620 0.005 1 233 21 21 GLY HA2 H 3.683 0.007 2 234 21 21 GLY HA3 H 3.995 0.006 2 235 21 21 GLY C C 174.012 0.000 1 236 21 21 GLY CA C 45.316 0.077 1 237 21 21 GLY N N 105.593 0.078 1 238 22 22 TYR H H 7.892 0.004 1 239 22 22 TYR HA H 5.047 0.006 1 240 22 22 TYR HB2 H 2.787 0.008 2 241 22 22 TYR HB3 H 3.215 0.008 2 242 22 22 TYR HD1 H 7.067 0.006 3 243 22 22 TYR HD2 H 7.067 0.006 3 244 22 22 TYR HE1 H 6.826 0.008 3 245 22 22 TYR HE2 H 6.826 0.008 3 246 22 22 TYR C C 175.024 0.005 1 247 22 22 TYR CA C 55.645 0.027 1 248 22 22 TYR CB C 40.969 0.077 1 249 22 22 TYR CD1 C 131.916 0.053 3 250 22 22 TYR CD2 C 131.916 0.053 3 251 22 22 TYR CE1 C 118.159 0.048 3 252 22 22 TYR CE2 C 118.159 0.048 3 253 22 22 TYR N N 119.884 0.049 1 254 23 23 SER H H 8.561 0.006 1 255 23 23 SER HA H 4.863 0.005 1 256 23 23 SER HB2 H 3.830 0.004 1 257 23 23 SER HB3 H 3.829 0.003 1 258 23 23 SER C C 174.483 0.032 1 259 23 23 SER CA C 56.776 0.066 1 260 23 23 SER CB C 64.778 0.047 1 261 23 23 SER N N 115.410 0.046 1 262 24 24 TRP H H 9.026 0.006 1 263 24 24 TRP HA H 4.346 0.015 1 264 24 24 TRP HB2 H 3.204 0.008 2 265 24 24 TRP HB3 H 3.473 0.010 2 266 24 24 TRP HD1 H 7.028 0.011 1 267 24 24 TRP HE1 H 10.066 0.001 1 268 24 24 TRP HE3 H 7.286 0.015 1 269 24 24 TRP HZ2 H 7.294 0.007 1 270 24 24 TRP HZ3 H 6.719 0.008 1 271 24 24 TRP HH2 H 6.811 0.009 1 272 24 24 TRP C C 176.876 0.042 1 273 24 24 TRP CA C 60.051 0.075 1 274 24 24 TRP CB C 30.824 0.071 1 275 24 24 TRP CD1 C 131.426 0.000 1 276 24 24 TRP CE3 C 119.190 0.067 1 277 24 24 TRP CZ2 C 114.367 0.040 1 278 24 24 TRP CZ3 C 121.185 0.102 1 279 24 24 TRP CH2 C 122.826 0.026 1 280 24 24 TRP N N 127.533 0.057 1 281 24 24 TRP NE1 N 128.939 0.070 1 282 25 25 SER H H 8.236 0.006 1 283 25 25 SER HA H 4.104 0.004 1 284 25 25 SER HB2 H 3.866 0.013 1 285 25 25 SER HB3 H 3.867 0.014 1 286 25 25 SER C C 175.164 0.022 1 287 25 25 SER CA C 60.033 0.044 1 288 25 25 SER CB C 62.931 0.132 1 289 25 25 SER N N 112.236 0.081 1 290 26 26 GLN H H 7.467 0.005 1 291 26 26 GLN HA H 3.895 0.008 1 292 26 26 GLN HB2 H 1.378 0.004 2 293 26 26 GLN HB3 H 1.501 0.008 2 294 26 26 GLN HG2 H 1.838 0.007 2 295 26 26 GLN HG3 H 1.963 0.003 2 296 26 26 GLN HE21 H 6.819 0.005 1 297 26 26 GLN HE22 H 7.347 0.005 1 298 26 26 GLN C C 176.075 0.030 1 299 26 26 GLN CA C 56.959 0.106 1 300 26 26 GLN CB C 28.764 0.104 1 301 26 26 GLN CG C 34.245 0.070 1 302 26 26 GLN CD C 180.234 0.012 1 303 26 26 GLN N N 119.530 0.052 1 304 26 26 GLN NE2 N 111.100 0.201 1 305 27 27 PHE H H 7.343 0.005 1 306 27 27 PHE HA H 4.594 0.006 1 307 27 27 PHE HB2 H 2.171 0.010 2 308 27 27 PHE HB3 H 3.042 0.008 2 309 27 27 PHE HD1 H 7.020 0.009 3 310 27 27 PHE HD2 H 7.020 0.009 3 311 27 27 PHE HE1 H 7.056 0.006 3 312 27 27 PHE HE2 H 7.056 0.006 3 313 27 27 PHE HZ H 6.869 0.018 1 314 27 27 PHE C C 175.107 0.014 1 315 27 27 PHE CA C 56.629 0.118 1 316 27 27 PHE CB C 39.909 0.056 1 317 27 27 PHE CD1 C 131.458 0.147 3 318 27 27 PHE CD2 C 131.458 0.147 3 319 27 27 PHE CE1 C 130.984 0.053 3 320 27 27 PHE CE2 C 130.984 0.053 3 321 27 27 PHE CZ C 129.276 0.012 1 322 27 27 PHE N N 116.668 0.047 1 323 28 28 SER H H 7.336 0.007 1 324 28 28 SER HA H 4.151 0.005 1 325 28 28 SER HB2 H 3.182 0.014 2 326 28 28 SER HB3 H 3.239 0.016 2 327 28 28 SER C C 173.703 0.015 1 328 28 28 SER CA C 57.662 0.063 1 329 28 28 SER CB C 63.931 0.079 1 330 28 28 SER N N 114.121 0.093 1 331 29 29 ASP H H 8.370 0.005 1 332 29 29 ASP HA H 4.601 0.010 1 333 29 29 ASP HB2 H 2.659 0.007 1 334 29 29 ASP HB3 H 2.659 0.007 1 335 29 29 ASP C C 176.320 0.007 1 336 29 29 ASP CA C 54.194 0.101 1 337 29 29 ASP CB C 41.145 0.062 1 338 29 29 ASP N N 122.733 0.065 1 339 30 30 VAL H H 7.968 0.002 1 340 30 30 VAL HA H 4.096 0.002 1 341 30 30 VAL HB H 2.069 0.021 1 342 30 30 VAL HG1 H 0.900 0.003 1 343 30 30 VAL HG2 H 0.900 0.003 1 344 30 30 VAL C C 176.232 0.001 1 345 30 30 VAL CA C 62.417 0.040 1 346 30 30 VAL CB C 33.024 0.079 1 347 30 30 VAL CG1 C 21.092 0.347 2 348 30 30 VAL CG2 C 20.497 0.090 2 349 30 30 VAL N N 119.197 0.089 1 350 31 31 GLU H H 8.502 0.010 1 351 31 31 GLU HA H 4.260 0.004 1 352 31 31 GLU HB2 H 2.259 0.004 1 353 31 31 GLU HB3 H 2.260 0.004 1 354 31 31 GLU HG2 H 2.259 0.005 1 355 31 31 GLU HG3 H 2.260 0.004 1 356 31 31 GLU C C 176.526 0.007 1 357 31 31 GLU CA C 56.706 0.098 1 358 31 31 GLU CB C 30.250 0.026 1 359 31 31 GLU CG C 36.368 0.000 1 360 31 31 GLU N N 124.470 0.051 1 361 32 32 GLU H H 8.426 0.003 1 362 32 32 GLU HA H 4.233 0.014 1 363 32 32 GLU HB2 H 2.263 0.013 2 364 32 32 GLU HB3 H 2.263 0.013 2 365 32 32 GLU HG2 H 1.938 0.008 1 366 32 32 GLU HG3 H 1.938 0.008 1 367 32 32 GLU C C 176.172 0.017 1 368 32 32 GLU CA C 56.732 0.064 1 369 32 32 GLU CB C 30.643 0.195 1 370 32 32 GLU CG C 36.329 0.031 1 371 32 32 GLU N N 122.145 0.082 1 372 33 33 ASN H H 8.503 0.013 1 373 33 33 ASN HA H 4.708 0.037 1 374 33 33 ASN HB2 H 2.725 0.011 2 375 33 33 ASN HB3 H 2.833 0.013 2 376 33 33 ASN HD21 H 6.915 0.003 1 377 33 33 ASN HD22 H 7.604 0.015 1 378 33 33 ASN C C 174.983 0.006 1 379 33 33 ASN CA C 53.360 0.154 1 380 33 33 ASN CB C 38.994 0.109 1 381 33 33 ASN CG C 177.044 0.005 1 382 33 33 ASN N N 119.562 0.103 1 383 33 33 ASN ND2 N 112.696 0.218 1 384 34 34 ARG H H 8.330 0.007 1 385 34 34 ARG HA H 4.411 0.009 1 386 34 34 ARG HB2 H 1.769 0.003 2 387 34 34 ARG HB3 H 1.889 0.007 2 388 34 34 ARG HG2 H 1.621 0.010 1 389 34 34 ARG HG3 H 1.621 0.010 1 390 34 34 ARG HD2 H 3.193 0.007 2 391 34 34 ARG HD3 H 3.192 0.003 2 392 34 34 ARG C C 176.470 0.016 1 393 34 34 ARG CA C 56.151 0.027 1 394 34 34 ARG CB C 30.891 0.081 1 395 34 34 ARG CG C 27.052 0.044 1 396 34 34 ARG CD C 43.361 0.106 1 397 34 34 ARG N N 122.040 0.048 1 398 35 35 THR H H 8.283 0.004 1 399 35 35 THR HA H 4.329 0.008 1 400 35 35 THR HB H 4.217 0.005 1 401 35 35 THR HG2 H 1.199 0.005 1 402 35 35 THR C C 174.429 0.008 1 403 35 35 THR CA C 62.079 0.061 1 404 35 35 THR CB C 69.825 0.062 1 405 35 35 THR CG2 C 21.602 0.123 1 406 35 35 THR N N 115.850 0.051 1 407 36 36 GLU H H 8.402 0.004 1 408 36 36 GLU HA H 4.311 0.008 1 409 36 36 GLU HB2 H 2.251 0.002 1 410 36 36 GLU C C 175.641 0.002 1 411 36 36 GLU CA C 56.396 0.164 1 412 36 36 GLU CB C 30.379 0.022 1 413 36 36 GLU CG C 36.220 0.000 1 414 36 36 GLU N N 123.074 0.046 1 415 37 37 ALA H H 8.314 0.007 1 416 37 37 ALA HA H 4.613 0.002 1 417 37 37 ALA HB H 1.350 0.002 1 418 37 37 ALA C C 175.419 0.000 1 419 37 37 ALA CA C 50.532 0.098 1 420 37 37 ALA CB C 18.633 0.098 1 421 37 37 ALA N N 126.190 0.039 1 422 38 38 PRO HA H 4.427 0.005 1 423 38 38 PRO HB2 H 1.938 0.011 2 424 38 38 PRO HB3 H 2.291 0.006 2 425 38 38 PRO HG2 H 1.929 0.010 2 426 38 38 PRO HG3 H 2.024 0.012 2 427 38 38 PRO HD2 H 3.663 0.006 2 428 38 38 PRO HD3 H 3.771 0.005 2 429 38 38 PRO C C 177.029 0.000 1 430 38 38 PRO CA C 63.216 0.110 1 431 38 38 PRO CB C 32.134 0.102 1 432 38 38 PRO CG C 27.576 0.051 1 433 38 38 PRO CD C 50.614 0.042 1 434 39 39 GLU H H 8.640 0.002 1 435 39 39 GLU HA H 4.301 0.009 1 436 39 39 GLU HB2 H 1.989 0.023 2 437 39 39 GLU HB3 H 2.050 0.023 2 438 39 39 GLU HG2 H 2.304 0.005 1 439 39 39 GLU HG3 H 2.304 0.005 1 440 39 39 GLU C C 177.079 0.009 1 441 39 39 GLU CA C 56.836 0.031 1 442 39 39 GLU CB C 30.441 0.228 1 443 39 39 GLU CG C 36.332 0.015 1 444 39 39 GLU N N 121.295 0.093 1 445 40 40 GLY H H 8.521 0.003 1 446 40 40 GLY HA2 H 4.081 0.007 1 447 40 40 GLY HA3 H 4.081 0.007 1 448 40 40 GLY C C 174.602 0.037 1 449 40 40 GLY CA C 45.485 0.010 1 450 40 40 GLY N N 110.317 0.034 1 451 41 41 THR H H 8.268 0.004 1 452 41 41 THR HA H 4.385 0.024 1 453 41 41 THR HB H 4.309 0.005 1 454 41 41 THR HG2 H 1.196 0.005 1 455 41 41 THR C C 175.499 0.040 1 456 41 41 THR CA C 62.273 0.111 1 457 41 41 THR CB C 69.917 0.032 1 458 41 41 THR CG2 C 21.790 0.000 1 459 41 41 THR N N 113.178 0.040 1 460 42 42 GLU H H 8.847 0.010 1 461 42 42 GLU HA H 4.371 0.009 1 462 42 42 GLU HB2 H 1.960 0.006 2 463 42 42 GLU HB3 H 2.072 0.013 2 464 42 42 GLU HG2 H 2.307 0.006 2 465 42 42 GLU HG3 H 2.307 0.005 2 466 42 42 GLU C C 177.161 0.053 1 467 42 42 GLU CA C 57.492 0.055 1 468 42 42 GLU CB C 29.924 0.190 1 469 42 42 GLU CG C 36.307 0.031 1 470 42 42 GLU N N 123.140 0.060 1 471 43 43 SER H H 8.510 0.016 1 472 43 43 SER HA H 4.430 0.007 1 473 43 43 SER HB2 H 3.892 0.011 2 474 43 43 SER HB3 H 3.985 0.012 2 475 43 43 SER C C 175.673 0.022 1 476 43 43 SER CA C 58.925 0.044 1 477 43 43 SER CB C 63.710 0.044 1 478 43 43 SER N N 115.679 0.117 1 479 44 44 GLU H H 8.350 0.023 1 480 44 44 GLU HA H 3.992 0.004 1 481 44 44 GLU HB2 H 2.064 0.010 2 482 44 44 GLU HB3 H 2.063 0.010 2 483 44 44 GLU HG2 H 2.318 0.003 2 484 44 44 GLU HG3 H 2.319 0.001 2 485 44 44 GLU C C 177.924 0.014 1 486 44 44 GLU CA C 59.074 0.051 1 487 44 44 GLU CB C 29.413 0.040 1 488 44 44 GLU CG C 36.051 0.000 1 489 44 44 GLU N N 123.102 0.044 1 490 45 45 ALA H H 8.227 0.005 1 491 45 45 ALA HA H 4.131 0.005 1 492 45 45 ALA HB H 1.471 0.009 1 493 45 45 ALA C C 180.641 0.004 1 494 45 45 ALA CA C 55.157 0.081 1 495 45 45 ALA CB C 18.575 0.148 1 496 45 45 ALA N N 120.958 0.067 1 497 46 46 VAL H H 7.569 0.009 1 498 46 46 VAL HA H 3.496 0.004 1 499 46 46 VAL HB H 1.956 0.006 1 500 46 46 VAL HG1 H 0.545 0.004 2 501 46 46 VAL HG2 H 1.044 0.006 2 502 46 46 VAL C C 176.724 0.015 1 503 46 46 VAL CA C 66.189 0.030 1 504 46 46 VAL CB C 31.811 0.068 1 505 46 46 VAL CG1 C 22.453 0.074 2 506 46 46 VAL CG2 C 22.910 0.201 2 507 46 46 VAL N N 118.867 0.057 1 508 47 47 LYS H H 7.437 0.008 1 509 47 47 LYS HA H 3.719 0.008 1 510 47 47 LYS HB2 H 1.604 0.022 2 511 47 47 LYS HB3 H 1.869 0.008 2 512 47 47 LYS HG2 H 1.313 0.000 2 513 47 47 LYS HG3 H 1.135 0.010 2 514 47 47 LYS HE2 H 2.717 0.008 2 515 47 47 LYS HE3 H 2.716 0.008 2 516 47 47 LYS C C 178.888 0.014 1 517 47 47 LYS CA C 59.801 0.063 1 518 47 47 LYS CB C 32.514 0.084 1 519 47 47 LYS CD C 30.195 0.000 1 520 47 47 LYS N N 117.922 0.047 1 521 48 48 GLN H H 8.168 0.004 1 522 48 48 GLN HA H 3.712 0.011 1 523 48 48 GLN HB2 H 1.977 0.008 2 524 48 48 GLN HB3 H 2.084 0.007 2 525 48 48 GLN HG2 H 2.369 0.004 2 526 48 48 GLN HG3 H 2.369 0.004 2 527 48 48 GLN HE21 H 6.651 0.032 1 528 48 48 GLN HE22 H 7.877 0.002 1 529 48 48 GLN C C 177.625 0.039 1 530 48 48 GLN CA C 59.027 0.085 1 531 48 48 GLN CB C 28.103 0.068 1 532 48 48 GLN CG C 33.206 0.100 1 533 48 48 GLN CD C 179.778 0.069 1 534 48 48 GLN N N 116.490 0.075 1 535 48 48 GLN NE2 N 112.090 0.276 1 536 49 49 ALA H H 7.789 0.007 1 537 49 49 ALA HA H 4.227 0.004 1 538 49 49 ALA HB H 1.456 0.008 1 539 49 49 ALA C C 179.807 0.045 1 540 49 49 ALA CA C 54.930 0.055 1 541 49 49 ALA CB C 18.708 0.061 1 542 49 49 ALA N N 120.362 0.078 1 543 50 50 LEU H H 8.491 0.006 1 544 50 50 LEU HA H 4.151 0.007 1 545 50 50 LEU HB2 H 1.432 0.018 2 546 50 50 LEU HB3 H 1.497 0.020 2 547 50 50 LEU HG H 1.234 0.009 1 548 50 50 LEU HD1 H -0.366 0.004 2 549 50 50 LEU HD2 H 0.120 0.006 2 550 50 50 LEU C C 179.225 0.009 1 551 50 50 LEU CA C 58.581 0.052 1 552 50 50 LEU CB C 42.279 0.075 1 553 50 50 LEU CG C 26.965 0.092 1 554 50 50 LEU CD1 C 23.328 0.068 2 555 50 50 LEU CD2 C 23.492 0.115 2 556 50 50 LEU N N 120.591 0.052 1 557 51 51 ARG H H 8.170 0.008 1 558 51 51 ARG HA H 3.772 0.009 1 559 51 51 ARG C C 178.618 0.027 1 560 51 51 ARG CA C 60.954 0.034 1 561 51 51 ARG CB C 30.888 0.091 1 562 51 51 ARG N N 118.934 0.060 1 563 52 52 GLU H H 7.914 0.006 1 564 52 52 GLU HA H 4.156 0.006 1 565 52 52 GLU HB2 H 2.173 0.020 1 566 52 52 GLU HB3 H 2.167 0.022 1 567 52 52 GLU HG2 H 2.379 0.005 2 568 52 52 GLU HG3 H 2.585 0.007 2 569 52 52 GLU C C 179.937 0.001 1 570 52 52 GLU CA C 59.383 0.038 1 571 52 52 GLU CB C 29.640 0.036 1 572 52 52 GLU CG C 36.761 0.047 1 573 52 52 GLU N N 116.532 0.059 1 574 53 53 ALA H H 8.902 0.003 1 575 53 53 ALA HA H 4.473 0.004 1 576 53 53 ALA HB H 1.692 0.009 1 577 53 53 ALA C C 181.683 0.067 1 578 53 53 ALA CA C 55.114 0.025 1 579 53 53 ALA CB C 19.476 0.097 1 580 53 53 ALA N N 123.226 0.084 1 581 54 54 GLY H H 9.186 0.003 1 582 54 54 GLY HA2 H 4.037 0.020 2 583 54 54 GLY HA3 H 4.046 0.009 2 584 54 54 GLY C C 175.330 0.000 1 585 54 54 GLY CA C 47.111 0.093 1 586 54 54 GLY N N 108.711 0.059 1 587 55 55 ASP H H 8.224 0.007 1 588 55 55 ASP HB2 H 2.745 0.005 2 589 55 55 ASP HB3 H 3.038 0.014 2 590 55 55 ASP C C 179.023 0.036 1 591 55 55 ASP CA C 57.752 0.016 1 592 55 55 ASP CB C 39.839 0.047 1 593 55 55 ASP N N 122.891 0.071 1 594 56 56 GLU H H 8.282 0.003 1 595 56 56 GLU HA H 4.180 0.011 1 596 56 56 GLU HB2 H 2.300 0.007 1 597 56 56 GLU HB3 H 2.300 0.007 1 598 56 56 GLU HG2 H 2.443 0.006 2 599 56 56 GLU HG3 H 2.442 0.006 2 600 56 56 GLU C C 178.472 0.007 1 601 56 56 GLU CA C 59.600 0.026 1 602 56 56 GLU CB C 29.782 0.093 1 603 56 56 GLU CG C 36.370 0.040 1 604 56 56 GLU N N 120.753 0.088 1 605 57 57 PHE H H 8.671 0.006 1 606 57 57 PHE HA H 4.341 0.005 1 607 57 57 PHE HB2 H 3.455 0.019 1 608 57 57 PHE HB3 H 3.453 0.019 1 609 57 57 PHE HD1 H 7.408 0.019 3 610 57 57 PHE HD2 H 7.408 0.019 3 611 57 57 PHE HE1 H 7.252 0.009 3 612 57 57 PHE HE2 H 7.252 0.009 3 613 57 57 PHE C C 177.008 0.004 1 614 57 57 PHE CA C 61.915 0.119 1 615 57 57 PHE CB C 40.025 0.091 1 616 57 57 PHE CD1 C 131.764 0.079 3 617 57 57 PHE CD2 C 131.764 0.079 3 618 57 57 PHE CE1 C 131.914 0.005 3 619 57 57 PHE CE2 C 131.914 0.005 3 620 57 57 PHE N N 121.604 0.058 1 621 58 58 GLU H H 8.136 0.008 1 622 58 58 GLU HA H 3.667 0.007 1 623 58 58 GLU HB2 H 2.023 0.008 2 624 58 58 GLU HB3 H 2.136 0.003 2 625 58 58 GLU HG2 H 2.010 0.007 2 626 58 58 GLU HG3 H 2.623 0.005 2 627 58 58 GLU C C 177.661 0.021 1 628 58 58 GLU CA C 58.795 0.068 1 629 58 58 GLU CB C 29.783 0.124 1 630 58 58 GLU CG C 36.686 0.080 1 631 58 58 GLU N N 116.765 0.045 1 632 59 59 LEU H H 7.513 0.008 1 633 59 59 LEU HA H 4.201 0.009 1 634 59 59 LEU HB2 H 1.698 0.011 2 635 59 59 LEU HB3 H 1.794 0.004 2 636 59 59 LEU HG H 1.678 0.013 1 637 59 59 LEU HD1 H 0.913 0.008 2 638 59 59 LEU HD2 H 0.913 0.008 2 639 59 59 LEU C C 178.953 0.015 1 640 59 59 LEU CA C 56.973 0.049 1 641 59 59 LEU CB C 42.976 0.051 1 642 59 59 LEU CG C 27.377 0.264 1 643 59 59 LEU CD1 C 24.549 0.063 2 644 59 59 LEU CD2 C 24.549 0.063 2 645 59 59 LEU N N 117.344 0.054 1 646 60 60 ARG H H 8.072 0.011 1 647 60 60 ARG HA H 3.957 0.003 1 648 60 60 ARG HB2 H 1.247 0.013 2 649 60 60 ARG HB3 H 1.523 0.011 2 650 60 60 ARG HG2 H 1.154 0.005 2 651 60 60 ARG HG3 H 1.476 0.008 2 652 60 60 ARG HD2 H 3.018 0.003 1 653 60 60 ARG HD3 H 3.017 0.002 1 654 60 60 ARG C C 177.342 0.043 1 655 60 60 ARG CA C 57.901 0.087 1 656 60 60 ARG CB C 31.153 0.059 1 657 60 60 ARG CG C 27.408 0.125 1 658 60 60 ARG CD C 43.379 0.085 1 659 60 60 ARG N N 117.779 0.096 1 660 61 61 TYR H H 8.050 0.007 1 661 61 61 TYR HA H 4.744 0.011 1 662 61 61 TYR HB2 H 2.240 0.007 2 663 61 61 TYR HB3 H 2.793 0.006 2 664 61 61 TYR HD1 H 6.894 0.007 3 665 61 61 TYR HD2 H 6.894 0.007 3 666 61 61 TYR HE1 H 6.773 0.006 3 667 61 61 TYR HE2 H 6.773 0.006 3 668 61 61 TYR C C 175.214 0.020 1 669 61 61 TYR CA C 56.294 0.027 1 670 61 61 TYR CB C 37.024 0.069 1 671 61 61 TYR CD1 C 133.461 0.032 3 672 61 61 TYR CD2 C 133.461 0.032 3 673 61 61 TYR CE1 C 117.435 0.058 3 674 61 61 TYR CE2 C 117.435 0.058 3 675 61 61 TYR N N 119.056 0.055 1 676 62 62 ARG H H 7.419 0.006 1 677 62 62 ARG HA H 4.058 0.006 1 678 62 62 ARG HB2 H 1.823 0.015 2 679 62 62 ARG HB3 H 1.975 0.005 2 680 62 62 ARG HG2 H 1.717 0.005 1 681 62 62 ARG HG3 H 1.717 0.005 1 682 62 62 ARG HD2 H 3.276 0.005 1 683 62 62 ARG HD3 H 3.276 0.005 1 684 62 62 ARG C C 178.183 0.000 1 685 62 62 ARG CA C 59.025 0.184 1 686 62 62 ARG CB C 30.139 0.059 1 687 62 62 ARG CG C 27.100 0.082 1 688 62 62 ARG CD C 43.338 0.051 1 689 62 62 ARG N N 119.956 0.059 1 690 63 63 ARG HA H 4.222 0.003 1 691 63 63 ARG HB2 H 1.817 0.015 2 692 63 63 ARG HB3 H 1.971 0.006 2 693 63 63 ARG HG2 H 1.643 0.003 1 694 63 63 ARG HG3 H 1.643 0.003 1 695 63 63 ARG HD2 H 3.210 0.009 1 696 63 63 ARG HD3 H 3.210 0.009 1 697 63 63 ARG C C 177.387 0.011 1 698 63 63 ARG CA C 57.730 0.057 1 699 63 63 ARG CB C 29.179 0.157 1 700 63 63 ARG CG C 27.284 0.116 1 701 63 63 ARG CD C 43.097 0.115 1 702 64 64 ALA H H 7.868 0.008 1 703 64 64 ALA HA H 4.100 0.004 1 704 64 64 ALA HB H 1.296 0.005 1 705 64 64 ALA C C 179.975 0.014 1 706 64 64 ALA CA C 54.579 0.121 1 707 64 64 ALA CB C 18.636 0.112 1 708 64 64 ALA N N 122.003 0.061 1 709 65 65 PHE H H 8.579 0.007 1 710 65 65 PHE HA H 4.800 0.014 1 711 65 65 PHE HB2 H 3.152 0.008 2 712 65 65 PHE HB3 H 3.382 0.008 2 713 65 65 PHE HD1 H 7.331 0.012 3 714 65 65 PHE HD2 H 7.331 0.012 3 715 65 65 PHE C C 177.376 0.017 1 716 65 65 PHE CA C 58.222 0.090 1 717 65 65 PHE CB C 38.877 0.057 1 718 65 65 PHE CD1 C 131.008 0.059 3 719 65 65 PHE CD2 C 131.008 0.059 3 720 65 65 PHE N N 115.858 0.077 1 721 66 66 SER H H 8.232 0.025 1 722 66 66 SER HA H 4.223 0.008 1 723 66 66 SER HB2 H 3.985 0.004 1 724 66 66 SER HB3 H 3.985 0.004 1 725 66 66 SER C C 176.472 0.038 1 726 66 66 SER CA C 61.764 0.094 1 727 66 66 SER CB C 63.012 0.048 1 728 66 66 SER N N 116.942 0.193 1 729 67 67 ASP H H 8.476 0.006 1 730 67 67 ASP HA H 4.487 0.009 1 731 67 67 ASP HB2 H 2.712 0.003 1 732 67 67 ASP HB3 H 2.712 0.002 1 733 67 67 ASP C C 178.404 0.042 1 734 67 67 ASP CA C 56.827 0.019 1 735 67 67 ASP CB C 40.176 0.076 1 736 67 67 ASP N N 121.623 0.117 1 737 68 68 LEU H H 7.889 0.016 1 738 68 68 LEU HA H 4.104 0.005 1 739 68 68 LEU HB2 H 1.461 0.006 2 740 68 68 LEU HB3 H 1.734 0.005 2 741 68 68 LEU HG H 1.576 0.007 1 742 68 68 LEU HD1 H 0.602 0.011 2 743 68 68 LEU HD2 H 0.599 0.014 2 744 68 68 LEU C C 179.046 0.017 1 745 68 68 LEU CA C 57.972 0.088 1 746 68 68 LEU CB C 42.555 0.041 1 747 68 68 LEU CG C 27.036 0.050 1 748 68 68 LEU CD1 C 24.476 0.295 2 749 68 68 LEU CD2 C 24.560 0.100 2 750 68 68 LEU N N 121.200 0.071 1 751 69 69 THR H H 8.493 0.012 1 752 69 69 THR HA H 4.086 0.028 1 753 69 69 THR HB H 4.313 0.008 1 754 69 69 THR HG2 H 1.154 0.006 1 755 69 69 THR C C 177.457 0.041 1 756 69 69 THR CA C 65.839 0.114 1 757 69 69 THR CB C 68.442 0.186 1 758 69 69 THR CG2 C 22.687 0.026 1 759 69 69 THR N N 110.282 0.084 1 760 70 70 SER H H 7.754 0.006 1 761 70 70 SER HA H 4.330 0.013 1 762 70 70 SER HB2 H 4.044 0.002 1 763 70 70 SER HB3 H 4.044 0.002 1 764 70 70 SER C C 175.607 0.028 1 765 70 70 SER CA C 60.676 0.056 1 766 70 70 SER CB C 63.301 0.129 1 767 70 70 SER N N 116.582 0.099 1 768 71 71 GLN H H 7.754 0.005 1 769 71 71 GLN HA H 4.108 0.004 1 770 71 71 GLN HB2 H 2.116 0.022 2 771 71 71 GLN HB3 H 2.116 0.022 2 772 71 71 GLN HG2 H 2.381 0.006 2 773 71 71 GLN HG3 H 2.499 0.008 2 774 71 71 GLN HE21 H 6.768 0.030 1 775 71 71 GLN HE22 H 7.254 0.003 1 776 71 71 GLN C C 176.338 0.017 1 777 71 71 GLN CA C 57.407 0.075 1 778 71 71 GLN CB C 29.533 0.121 1 779 71 71 GLN CG C 34.131 0.075 1 780 71 71 GLN CD C 179.830 0.038 1 781 71 71 GLN N N 119.129 0.081 1 782 71 71 GLN NE2 N 111.429 0.274 1 783 72 72 LEU H H 7.577 0.004 1 784 72 72 LEU HA H 4.312 0.006 1 785 72 72 LEU HB2 H 1.538 0.008 2 786 72 72 LEU HB3 H 1.957 0.012 2 787 72 72 LEU HG H 1.642 0.006 1 788 72 72 LEU HD1 H 0.945 0.006 2 789 72 72 LEU HD2 H 1.085 0.013 2 790 72 72 LEU C C 174.285 0.000 1 791 72 72 LEU CA C 55.437 0.097 1 792 72 72 LEU CB C 43.888 0.068 1 793 72 72 LEU CG C 27.118 0.116 1 794 72 72 LEU CD1 C 23.863 0.048 2 795 72 72 LEU CD2 C 27.152 0.075 2 796 72 72 LEU N N 118.804 0.067 1 797 73 73 HIS HA H 4.644 0.006 1 798 73 73 HIS HB2 H 3.021 0.005 2 799 73 73 HIS HB3 H 3.252 0.006 2 800 73 73 HIS C C 174.452 0.000 1 801 73 73 HIS CA C 54.964 0.022 1 802 73 73 HIS CB C 28.747 0.049 1 803 74 74 ILE H H 8.767 0.010 1 804 74 74 ILE HA H 4.207 0.006 1 805 74 74 ILE HB H 1.792 0.005 1 806 74 74 ILE HG12 H 1.386 0.007 2 807 74 74 ILE HG13 H 1.592 0.004 2 808 74 74 ILE HG2 H 0.897 0.014 1 809 74 74 ILE HD1 H 0.940 0.008 1 810 74 74 ILE CA C 61.962 0.057 1 811 74 74 ILE CB C 38.952 0.120 1 812 74 74 ILE CG1 C 28.316 0.082 1 813 74 74 ILE CG2 C 17.500 0.162 1 814 74 74 ILE CD1 C 14.402 0.122 1 815 74 74 ILE N N 122.470 0.040 1 816 75 75 THR H H 7.953 0.005 1 817 75 75 THR HA H 4.325 0.014 1 818 75 75 THR HB H 4.342 0.004 1 819 75 75 THR HG2 H 1.524 0.002 1 820 75 75 THR CG2 C 23.024 0.024 1 821 75 75 THR N N 120.535 0.072 1 822 77 77 GLY HA2 H 3.684 0.008 2 823 77 77 GLY HA3 H 4.330 0.012 2 824 77 77 GLY CA C 44.791 0.105 1 825 78 78 THR H H 8.795 0.012 1 826 78 78 THR HA H 4.147 0.006 1 827 78 78 THR HB H 4.147 0.007 1 828 78 78 THR HG2 H 1.519 0.007 1 829 78 78 THR N N 130.040 0.033 1 830 79 79 ALA HA H 4.827 0.000 1 831 79 79 ALA HB H 1.655 0.003 1 832 79 79 ALA C C 177.644 0.000 1 833 79 79 ALA CA C 51.117 0.080 1 834 79 79 ALA CB C 21.518 0.043 1 835 80 80 TYR H H 8.858 0.011 1 836 80 80 TYR HA H 4.648 0.000 1 837 80 80 TYR HB2 H 2.506 0.008 2 838 80 80 TYR HB3 H 2.756 0.022 2 839 80 80 TYR HD1 H 6.560 0.008 3 840 80 80 TYR HD2 H 6.560 0.008 3 841 80 80 TYR HE1 H 7.028 0.009 3 842 80 80 TYR HE2 H 7.028 0.009 3 843 80 80 TYR C C 176.560 0.017 1 844 80 80 TYR CA C 60.846 0.013 1 845 80 80 TYR CB C 38.165 0.072 1 846 80 80 TYR CD1 C 132.469 0.011 3 847 80 80 TYR CD2 C 132.469 0.011 3 848 80 80 TYR CE1 C 118.175 0.029 3 849 80 80 TYR CE2 C 118.175 0.029 3 850 80 80 TYR N N 121.374 0.069 1 851 81 81 GLN H H 8.532 0.007 1 852 81 81 GLN HA H 3.802 0.016 1 853 81 81 GLN HB2 H 2.037 0.011 2 854 81 81 GLN HB3 H 2.133 0.005 2 855 81 81 GLN HG2 H 2.520 0.005 1 856 81 81 GLN HG3 H 2.520 0.005 1 857 81 81 GLN HE21 H 7.004 0.003 1 858 81 81 GLN HE22 H 7.784 0.002 1 859 81 81 GLN C C 178.330 0.040 1 860 81 81 GLN CA C 59.911 0.076 1 861 81 81 GLN CB C 28.016 0.066 1 862 81 81 GLN CG C 34.759 0.142 1 863 81 81 GLN CD C 180.786 0.011 1 864 81 81 GLN N N 115.124 0.088 1 865 81 81 GLN NE2 N 112.661 0.251 1 866 82 82 SER H H 7.356 0.012 1 867 82 82 SER HA H 4.253 0.002 1 868 82 82 SER HB2 H 3.917 0.010 2 869 82 82 SER HB3 H 3.915 0.008 2 870 82 82 SER CA C 62.089 0.000 1 871 82 82 SER CB C 63.338 0.000 1 872 82 82 SER N N 114.423 0.075 1 873 83 83 PHE HA H 3.937 0.008 1 874 83 83 PHE HB2 H 2.471 0.029 2 875 83 83 PHE HB3 H 2.671 0.010 2 876 83 83 PHE HD1 H 7.005 0.007 3 877 83 83 PHE HD2 H 7.005 0.007 3 878 83 83 PHE C C 175.136 0.001 1 879 83 83 PHE CA C 61.335 0.036 1 880 83 83 PHE CB C 39.433 0.067 1 881 83 83 PHE CD1 C 132.156 0.031 3 882 83 83 PHE CD2 C 132.156 0.031 3 883 84 84 GLU H H 8.659 0.003 1 884 84 84 GLU HA H 3.331 0.009 1 885 84 84 GLU HB2 H 1.306 0.008 2 886 84 84 GLU HB3 H 1.911 0.008 2 887 84 84 GLU HG2 H 2.135 0.006 2 888 84 84 GLU HG3 H 2.232 0.008 2 889 84 84 GLU C C 177.012 0.002 1 890 84 84 GLU CA C 59.146 0.048 1 891 84 84 GLU CB C 30.460 0.082 1 892 84 84 GLU CG C 36.201 0.092 1 893 84 84 GLU N N 119.917 0.067 1 894 85 85 GLN H H 7.592 0.005 1 895 85 85 GLN HA H 3.888 0.009 1 896 85 85 GLN HB2 H 2.104 0.019 2 897 85 85 GLN HB3 H 2.131 0.007 2 898 85 85 GLN HG2 H 2.401 0.006 2 899 85 85 GLN HG3 H 2.480 0.004 2 900 85 85 GLN HE21 H 6.786 0.019 1 901 85 85 GLN HE22 H 7.522 0.001 1 902 85 85 GLN C C 178.571 0.010 1 903 85 85 GLN CA C 59.103 0.057 1 904 85 85 GLN CB C 28.586 0.066 1 905 85 85 GLN CG C 33.892 0.082 1 906 85 85 GLN CD C 180.219 0.007 1 907 85 85 GLN N N 115.027 0.058 1 908 85 85 GLN NE2 N 111.756 0.309 1 909 86 86 VAL H H 7.164 0.007 1 910 86 86 VAL HA H 3.644 0.003 1 911 86 86 VAL HB H 1.881 0.005 1 912 86 86 VAL HG1 H 0.647 0.015 2 913 86 86 VAL HG2 H 0.998 0.014 2 914 86 86 VAL C C 177.898 0.000 1 915 86 86 VAL CA C 66.100 0.068 1 916 86 86 VAL CB C 31.799 0.090 1 917 86 86 VAL CG1 C 22.115 0.108 2 918 86 86 VAL CG2 C 23.381 0.086 2 919 86 86 VAL N N 118.481 0.044 1 920 87 87 VAL H H 7.980 0.003 1 921 87 87 VAL HA H 3.028 0.006 1 922 87 87 VAL HB H 1.116 0.007 1 923 87 87 VAL HG1 H -0.023 0.004 2 924 87 87 VAL HG2 H 0.148 0.008 2 925 87 87 VAL C C 177.853 0.015 1 926 87 87 VAL CA C 66.394 0.082 1 927 87 87 VAL CB C 31.044 0.118 1 928 87 87 VAL CG1 C 22.678 0.048 2 929 87 87 VAL CG2 C 23.088 0.240 2 930 87 87 VAL N N 119.825 0.105 1 931 88 88 ASN H H 8.437 0.004 1 932 88 88 ASN HA H 4.283 0.006 1 933 88 88 ASN HB2 H 2.657 0.004 2 934 88 88 ASN HB3 H 2.976 0.010 2 935 88 88 ASN HD21 H 6.733 0.008 1 936 88 88 ASN HD22 H 7.489 0.004 1 937 88 88 ASN C C 178.987 0.067 1 938 88 88 ASN CA C 55.449 0.104 1 939 88 88 ASN CB C 37.329 0.059 1 940 88 88 ASN CG C 175.975 0.000 1 941 88 88 ASN N N 117.625 0.099 1 942 88 88 ASN ND2 N 109.108 0.065 1 943 89 89 GLU H H 7.377 0.006 1 944 89 89 GLU HA H 4.001 0.005 1 945 89 89 GLU HB2 H 2.062 0.013 2 946 89 89 GLU HB3 H 2.083 0.012 2 947 89 89 GLU HG2 H 2.292 0.009 2 948 89 89 GLU HG3 H 2.306 0.010 2 949 89 89 GLU C C 179.305 0.024 1 950 89 89 GLU CA C 59.016 0.119 1 951 89 89 GLU CB C 29.120 0.152 1 952 89 89 GLU CG C 35.799 0.070 1 953 89 89 GLU N N 118.940 0.104 1 954 90 90 LEU H H 7.608 0.007 1 955 90 90 LEU HA H 3.821 0.010 1 956 90 90 LEU HB2 H 1.101 0.009 2 957 90 90 LEU HB3 H 1.181 0.026 2 958 90 90 LEU HG H 0.975 0.008 1 959 90 90 LEU HD1 H 0.435 0.009 2 960 90 90 LEU HD2 H 0.484 0.011 2 961 90 90 LEU C C 178.249 0.032 1 962 90 90 LEU CA C 57.491 0.040 1 963 90 90 LEU CB C 41.502 0.108 1 964 90 90 LEU CG C 27.001 0.048 1 965 90 90 LEU CD1 C 23.928 0.126 2 966 90 90 LEU CD2 C 24.310 0.049 2 967 90 90 LEU N N 120.797 0.068 1 968 91 91 PHE H H 7.024 0.005 1 969 91 91 PHE HA H 4.532 0.012 1 970 91 91 PHE HB2 H 2.409 0.011 2 971 91 91 PHE HB3 H 3.280 0.009 2 972 91 91 PHE HD1 H 7.149 0.008 3 973 91 91 PHE HD2 H 7.149 0.008 3 974 91 91 PHE HE1 H 6.696 0.005 3 975 91 91 PHE HE2 H 6.696 0.005 3 976 91 91 PHE C C 176.475 0.026 1 977 91 91 PHE CA C 57.504 0.048 1 978 91 91 PHE CB C 39.470 0.055 1 979 91 91 PHE CD1 C 132.183 0.072 3 980 91 91 PHE CD2 C 132.183 0.072 3 981 91 91 PHE CE1 C 129.941 0.000 3 982 91 91 PHE CE2 C 129.941 0.000 3 983 91 91 PHE N N 113.366 0.059 1 984 92 92 ARG H H 7.237 0.003 1 985 92 92 ARG HA H 3.965 0.007 1 986 92 92 ARG HB2 H 1.742 0.007 2 987 92 92 ARG HB3 H 1.974 0.013 2 988 92 92 ARG HG2 H 1.619 0.013 1 989 92 92 ARG HG3 H 1.619 0.013 1 990 92 92 ARG HD2 H 3.204 0.004 1 991 92 92 ARG HD3 H 3.204 0.004 1 992 92 92 ARG C C 177.152 0.025 1 993 92 92 ARG CA C 59.743 0.092 1 994 92 92 ARG CB C 30.171 0.061 1 995 92 92 ARG CG C 26.369 0.058 1 996 92 92 ARG CD C 43.211 0.016 1 997 92 92 ARG N N 123.994 0.046 1 998 93 93 ASP H H 8.711 0.003 1 999 93 93 ASP HA H 4.823 0.004 1 1000 93 93 ASP HB2 H 2.483 0.010 2 1001 93 93 ASP HB3 H 2.845 0.005 2 1002 93 93 ASP C C 175.589 0.022 1 1003 93 93 ASP CA C 54.068 0.015 1 1004 93 93 ASP CB C 40.755 0.034 1 1005 93 93 ASP N N 116.866 0.049 1 1006 94 94 GLY H H 7.582 0.005 1 1007 94 94 GLY HA2 H 3.680 0.003 2 1008 94 94 GLY HA3 H 4.484 0.029 2 1009 94 94 GLY C C 172.635 0.026 1 1010 94 94 GLY CA C 43.818 0.045 1 1011 94 94 GLY N N 108.978 0.088 1 1012 95 95 VAL H H 8.293 0.003 1 1013 95 95 VAL HA H 3.545 0.008 1 1014 95 95 VAL HB H 0.339 0.019 1 1015 95 95 VAL HG1 H -0.657 0.004 2 1016 95 95 VAL HG2 H 0.363 0.012 2 1017 95 95 VAL C C 174.452 0.013 1 1018 95 95 VAL CA C 62.875 0.074 1 1019 95 95 VAL CB C 32.148 0.103 1 1020 95 95 VAL CG1 C 22.972 0.114 2 1021 95 95 VAL CG2 C 21.100 0.106 2 1022 95 95 VAL N N 120.777 0.063 1 1023 96 96 ASN H H 6.401 0.005 1 1024 96 96 ASN HA H 4.070 0.006 1 1025 96 96 ASN HB2 H 3.033 0.014 2 1026 96 96 ASN HB3 H 3.288 0.009 2 1027 96 96 ASN HD21 H 6.506 0.004 1 1028 96 96 ASN HD22 H 7.654 0.005 1 1029 96 96 ASN C C 175.243 0.014 1 1030 96 96 ASN CA C 51.784 0.080 1 1031 96 96 ASN CB C 39.849 0.051 1 1032 96 96 ASN N N 116.198 0.070 1 1033 96 96 ASN ND2 N 113.195 0.049 1 1034 97 97 TRP H H 8.530 0.009 1 1035 97 97 TRP HA H 4.588 0.012 1 1036 97 97 TRP HB2 H 3.532 0.014 2 1037 97 97 TRP HB3 H 3.656 0.014 2 1038 97 97 TRP HD1 H 7.691 0.005 1 1039 97 97 TRP HE1 H 10.281 0.003 1 1040 97 97 TRP HE3 H 6.806 0.005 1 1041 97 97 TRP HZ2 H 7.174 0.007 1 1042 97 97 TRP HH2 H 6.238 0.011 1 1043 97 97 TRP C C 178.207 0.037 1 1044 97 97 TRP CA C 61.083 0.073 1 1045 97 97 TRP CB C 30.676 0.220 1 1046 97 97 TRP CD1 C 128.471 0.061 1 1047 97 97 TRP CE3 C 117.293 0.042 1 1048 97 97 TRP CZ2 C 115.057 0.046 1 1049 97 97 TRP CH2 C 124.910 0.040 1 1050 97 97 TRP N N 118.776 0.106 1 1051 97 97 TRP NE1 N 128.743 0.046 1 1052 98 98 GLY H H 8.634 0.009 1 1053 98 98 GLY HA2 H 4.013 0.034 1 1054 98 98 GLY HA3 H 4.014 0.032 1 1055 98 98 GLY C C 177.485 0.060 1 1056 98 98 GLY CA C 47.505 0.095 1 1057 98 98 GLY N N 106.573 0.061 1 1058 99 99 ARG H H 8.214 0.008 1 1059 99 99 ARG HA H 3.999 0.008 1 1060 99 99 ARG HB2 H 1.460 0.006 2 1061 99 99 ARG HB3 H 1.543 0.016 2 1062 99 99 ARG HG2 H 1.518 0.024 2 1063 99 99 ARG HG3 H 1.790 0.011 2 1064 99 99 ARG HD2 H 2.961 0.010 1 1065 99 99 ARG HD3 H 2.961 0.010 1 1066 99 99 ARG C C 177.693 0.015 1 1067 99 99 ARG CA C 58.487 0.038 1 1068 99 99 ARG CB C 31.363 0.086 1 1069 99 99 ARG CG C 28.666 0.044 1 1070 99 99 ARG CD C 43.830 0.087 1 1071 99 99 ARG N N 121.627 0.124 1 1072 100 100 ILE H H 7.810 0.006 1 1073 100 100 ILE HA H 3.986 0.012 1 1074 100 100 ILE HB H 2.458 0.009 1 1075 100 100 ILE HG12 H 0.791 0.006 2 1076 100 100 ILE HG13 H 1.737 0.006 2 1077 100 100 ILE HG2 H 1.298 0.005 1 1078 100 100 ILE HD1 H 0.314 0.004 1 1079 100 100 ILE C C 178.143 0.062 1 1080 100 100 ILE CA C 67.148 0.105 1 1081 100 100 ILE CB C 37.099 0.096 1 1082 100 100 ILE CG1 C 30.775 0.065 1 1083 100 100 ILE CG2 C 17.785 0.072 1 1084 100 100 ILE CD1 C 14.253 0.095 1 1085 100 100 ILE N N 121.379 0.069 1 1086 101 101 VAL H H 8.378 0.009 1 1087 101 101 VAL HA H 3.458 0.007 1 1088 101 101 VAL HB H 2.317 0.007 1 1089 101 101 VAL HG1 H 0.833 0.015 2 1090 101 101 VAL HG2 H 1.124 0.007 2 1091 101 101 VAL C C 177.752 0.037 1 1092 101 101 VAL CA C 68.165 0.041 1 1093 101 101 VAL CB C 31.423 0.041 1 1094 101 101 VAL CG1 C 21.412 0.054 2 1095 101 101 VAL CG2 C 23.771 0.038 2 1096 101 101 VAL N N 121.444 0.074 1 1097 102 102 ALA H H 7.693 0.006 1 1098 102 102 ALA HA H 3.174 0.006 1 1099 102 102 ALA HB H 1.221 0.006 1 1100 102 102 ALA C C 178.223 0.007 1 1101 102 102 ALA CA C 55.256 0.078 1 1102 102 102 ALA CB C 18.631 0.104 1 1103 102 102 ALA N N 121.864 0.100 1 1104 103 103 PHE H H 8.096 0.006 1 1105 103 103 PHE HA H 3.986 0.013 1 1106 103 103 PHE HB2 H 3.202 0.009 2 1107 103 103 PHE HB3 H 3.844 0.011 2 1108 103 103 PHE HD1 H 7.022 0.007 3 1109 103 103 PHE HD2 H 7.022 0.007 3 1110 103 103 PHE C C 176.264 0.071 1 1111 103 103 PHE CA C 60.811 0.220 1 1112 103 103 PHE CB C 38.585 0.092 1 1113 103 103 PHE CD1 C 132.261 0.085 3 1114 103 103 PHE CD2 C 132.261 0.085 3 1115 103 103 PHE N N 119.560 0.068 1 1116 104 104 PHE H H 8.087 0.006 1 1117 104 104 PHE HA H 3.347 0.005 1 1118 104 104 PHE HB2 H 1.234 0.011 2 1119 104 104 PHE HB3 H 2.582 0.010 2 1120 104 104 PHE HD1 H 7.159 0.016 3 1121 104 104 PHE HD2 H 7.159 0.016 3 1122 104 104 PHE C C 177.604 0.000 1 1123 104 104 PHE CA C 62.995 0.055 1 1124 104 104 PHE CB C 36.626 0.082 1 1125 104 104 PHE CD1 C 131.612 0.094 3 1126 104 104 PHE CD2 C 131.612 0.094 3 1127 104 104 PHE N N 120.694 0.072 1 1128 105 105 SER H H 8.514 0.003 1 1129 105 105 SER HA H 4.444 0.018 1 1130 105 105 SER HB2 H 4.045 0.018 1 1131 105 105 SER HB3 H 4.044 0.018 1 1132 105 105 SER C C 177.605 0.014 1 1133 105 105 SER CA C 63.767 0.040 1 1134 105 105 SER CB C 63.409 0.002 1 1135 105 105 SER N N 114.775 0.072 1 1136 106 106 PHE H H 9.146 0.004 1 1137 106 106 PHE HA H 4.071 0.005 1 1138 106 106 PHE HB2 H 2.805 0.006 2 1139 106 106 PHE HB3 H 3.030 0.008 2 1140 106 106 PHE HD1 H 6.786 0.012 3 1141 106 106 PHE HD2 H 6.786 0.012 3 1142 106 106 PHE HE1 H 6.999 0.023 3 1143 106 106 PHE HE2 H 6.999 0.023 3 1144 106 106 PHE C C 176.639 0.034 1 1145 106 106 PHE CA C 60.185 0.120 1 1146 106 106 PHE CB C 38.639 0.090 1 1147 106 106 PHE CD1 C 130.624 0.032 3 1148 106 106 PHE CD2 C 130.624 0.032 3 1149 106 106 PHE CE1 C 130.614 0.032 3 1150 106 106 PHE CE2 C 130.614 0.032 3 1151 106 106 PHE N N 124.632 0.052 1 1152 107 107 GLY H H 8.063 0.004 1 1153 107 107 GLY HA2 H 3.327 0.011 2 1154 107 107 GLY HA3 H 4.265 0.006 2 1155 107 107 GLY C C 176.647 0.000 1 1156 107 107 GLY CA C 47.998 0.067 1 1157 107 107 GLY N N 106.495 0.032 1 1158 108 108 GLY H H 8.900 0.003 1 1159 108 108 GLY HA2 H 3.731 0.011 2 1160 108 108 GLY HA3 H 3.952 0.006 2 1161 108 108 GLY C C 174.589 0.000 1 1162 108 108 GLY CA C 47.931 0.071 1 1163 108 108 GLY N N 107.786 0.065 1 1164 109 109 ALA H H 8.343 0.010 1 1165 109 109 ALA HA H 4.216 0.005 1 1166 109 109 ALA HB H 1.650 0.003 1 1167 109 109 ALA C C 181.113 0.020 1 1168 109 109 ALA CA C 55.098 0.040 1 1169 109 109 ALA CB C 18.418 0.073 1 1170 109 109 ALA N N 124.959 0.062 1 1171 110 110 LEU H H 8.296 0.012 1 1172 110 110 LEU HA H 4.017 0.010 1 1173 110 110 LEU HB2 H 1.345 0.018 2 1174 110 110 LEU HB3 H 1.733 0.026 2 1175 110 110 LEU HG H 1.443 0.010 1 1176 110 110 LEU HD1 H 0.609 0.006 2 1177 110 110 LEU HD2 H 0.808 0.012 2 1178 110 110 LEU C C 180.100 0.014 1 1179 110 110 LEU CA C 57.400 0.083 1 1180 110 110 LEU CB C 42.562 0.058 1 1181 110 110 LEU CG C 26.037 0.152 1 1182 110 110 LEU CD1 C 25.624 0.056 2 1183 110 110 LEU CD2 C 23.774 0.067 2 1184 110 110 LEU N N 119.336 0.094 1 1185 111 111 CYS H H 8.207 0.003 1 1186 111 111 CYS HA H 3.818 0.009 1 1187 111 111 CYS HB2 H 2.701 0.009 2 1188 111 111 CYS HB3 H 3.205 0.004 2 1189 111 111 CYS C C 175.954 0.028 1 1190 111 111 CYS CA C 64.665 0.087 1 1191 111 111 CYS CB C 26.724 0.104 1 1192 111 111 CYS N N 119.466 0.040 1 1193 112 112 VAL H H 8.110 0.007 1 1194 112 112 VAL HA H 3.379 0.005 1 1195 112 112 VAL HB H 2.168 0.011 1 1196 112 112 VAL HG1 H 1.044 0.005 2 1197 112 112 VAL HG2 H 1.048 0.004 2 1198 112 112 VAL C C 177.356 0.040 1 1199 112 112 VAL CA C 67.316 0.067 1 1200 112 112 VAL CB C 31.944 0.067 1 1201 112 112 VAL CG1 C 23.087 0.050 2 1202 112 112 VAL CG2 C 22.310 0.063 2 1203 112 112 VAL N N 119.086 0.055 1 1204 113 113 GLU H H 8.190 0.004 1 1205 113 113 GLU HA H 4.094 0.013 1 1206 113 113 GLU HB2 H 2.044 0.002 1 1207 113 113 GLU HB3 H 2.044 0.002 1 1208 113 113 GLU HG2 H 2.198 0.030 2 1209 113 113 GLU HG3 H 2.363 0.014 2 1210 113 113 GLU C C 178.264 0.006 1 1211 113 113 GLU CA C 59.336 0.053 1 1212 113 113 GLU CB C 29.326 0.095 1 1213 113 113 GLU CG C 36.297 0.096 1 1214 113 113 GLU N N 119.448 0.058 1 1215 114 114 SER H H 7.757 0.007 1 1216 114 114 SER HA H 3.886 0.026 1 1217 114 114 SER HB2 H 3.678 0.012 1 1218 114 114 SER HB3 H 3.678 0.012 1 1219 114 114 SER C C 175.485 0.022 1 1220 114 114 SER CA C 63.249 0.076 1 1221 114 114 SER CB C 62.229 0.101 1 1222 114 114 SER N N 113.847 0.029 1 1223 115 115 VAL H H 7.423 0.006 1 1224 115 115 VAL HA H 3.201 0.006 1 1225 115 115 VAL HB H 1.655 0.008 1 1226 115 115 VAL HG1 H 0.126 0.003 2 1227 115 115 VAL HG2 H 0.349 0.005 2 1228 115 115 VAL C C 179.471 0.032 1 1229 115 115 VAL CA C 66.746 0.072 1 1230 115 115 VAL CB C 31.412 0.107 1 1231 115 115 VAL CG1 C 21.357 0.083 2 1232 115 115 VAL CG2 C 22.839 0.096 2 1233 115 115 VAL N N 121.093 0.048 1 1234 116 116 ASP H H 8.365 0.003 1 1235 116 116 ASP HA H 4.398 0.008 1 1236 116 116 ASP HB2 H 2.699 0.008 2 1237 116 116 ASP HB3 H 2.921 0.004 2 1238 116 116 ASP C C 178.029 0.019 1 1239 116 116 ASP CA C 57.471 0.036 1 1240 116 116 ASP CB C 41.004 0.074 1 1241 116 116 ASP N N 123.023 0.065 1 1242 117 117 LYS H H 7.698 0.005 1 1243 117 117 LYS HA H 4.384 0.010 1 1244 117 117 LYS HB2 H 1.679 0.021 1 1245 117 117 LYS HB3 H 1.683 0.022 1 1246 117 117 LYS HG2 H 1.456 0.007 2 1247 117 117 LYS HG3 H 1.646 0.008 2 1248 117 117 LYS HD2 H 2.124 0.004 1 1249 117 117 LYS HD3 H 2.124 0.004 1 1250 117 117 LYS HE2 H 2.998 0.017 2 1251 117 117 LYS HE3 H 2.991 0.009 1 1252 117 117 LYS C C 175.049 0.011 1 1253 117 117 LYS CA C 55.685 0.072 1 1254 117 117 LYS CB C 32.317 0.151 1 1255 117 117 LYS CG C 25.767 0.058 1 1256 117 117 LYS CD C 29.032 0.127 1 1257 117 117 LYS CE C 42.431 0.070 1 1258 117 117 LYS N N 116.212 0.056 1 1259 118 118 GLU H H 7.959 0.005 1 1260 118 118 GLU HA H 3.973 0.009 1 1261 118 118 GLU HB2 H 2.411 0.002 1 1262 118 118 GLU HG2 H 2.237 0.003 2 1263 118 118 GLU HG3 H 2.324 0.008 2 1264 118 118 GLU C C 176.065 0.016 1 1265 118 118 GLU CA C 57.766 0.095 1 1266 118 118 GLU CB C 26.540 0.008 1 1267 118 118 GLU CG C 36.923 0.012 1 1268 118 118 GLU N N 114.271 0.071 1 1269 119 119 MET H H 8.542 0.003 1 1270 119 119 MET HA H 4.822 0.004 1 1271 119 119 MET HB2 H 1.897 0.012 2 1272 119 119 MET HB3 H 1.970 0.011 2 1273 119 119 MET HG2 H 2.422 0.021 2 1274 119 119 MET HG3 H 2.552 0.011 2 1275 119 119 MET HE H 2.116 0.005 1 1276 119 119 MET C C 176.817 0.013 1 1277 119 119 MET CA C 53.675 0.077 1 1278 119 119 MET CB C 31.867 0.344 1 1279 119 119 MET CG C 31.793 0.184 1 1280 119 119 MET CE C 17.690 0.032 1 1281 119 119 MET N N 119.260 0.066 1 1282 120 120 GLN H H 8.796 0.002 1 1283 120 120 GLN HA H 3.489 0.005 1 1284 120 120 GLN HB2 H 1.977 0.009 1 1285 120 120 GLN HB3 H 1.978 0.008 1 1286 120 120 GLN HG2 H 2.308 0.004 2 1287 120 120 GLN HG3 H 2.501 0.006 2 1288 120 120 GLN HE21 H 7.000 0.012 1 1289 120 120 GLN HE22 H 7.526 0.008 1 1290 120 120 GLN C C 177.471 0.022 1 1291 120 120 GLN CA C 60.166 0.088 1 1292 120 120 GLN CB C 27.667 0.091 1 1293 120 120 GLN CG C 34.177 0.064 1 1294 120 120 GLN CD C 179.850 0.050 1 1295 120 120 GLN N N 119.766 0.072 1 1296 120 120 GLN NE2 N 111.020 0.229 1 1297 121 121 VAL H H 7.959 0.006 1 1298 121 121 VAL HA H 4.056 0.008 1 1299 121 121 VAL HB H 2.205 0.004 1 1300 121 121 VAL HG1 H 0.894 0.008 2 1301 121 121 VAL HG2 H 0.934 0.023 2 1302 121 121 VAL C C 175.676 0.017 1 1303 121 121 VAL CA C 63.612 0.037 1 1304 121 121 VAL CB C 31.494 0.126 1 1305 121 121 VAL CG1 C 20.067 0.063 2 1306 121 121 VAL CG2 C 20.054 0.049 2 1307 121 121 VAL N N 117.292 0.062 1 1308 122 122 LEU H H 7.887 0.005 1 1309 122 122 LEU HA H 3.872 0.012 1 1310 122 122 LEU HB2 H 1.250 0.011 2 1311 122 122 LEU HB3 H 1.879 0.009 2 1312 122 122 LEU HG H 1.573 0.006 1 1313 122 122 LEU HD1 H 0.676 0.005 2 1314 122 122 LEU HD2 H 0.784 0.005 2 1315 122 122 LEU C C 177.962 0.075 1 1316 122 122 LEU CA C 55.528 0.097 1 1317 122 122 LEU CB C 41.369 0.069 1 1318 122 122 LEU CG C 27.072 0.050 1 1319 122 122 LEU CD1 C 22.811 0.078 2 1320 122 122 LEU CD2 C 26.405 0.079 2 1321 122 122 LEU N N 117.436 0.048 1 1322 123 123 VAL H H 7.444 0.006 1 1323 123 123 VAL HA H 3.379 0.011 1 1324 123 123 VAL HB H 1.767 0.011 1 1325 123 123 VAL HG1 H 0.409 0.011 2 1326 123 123 VAL HG2 H 0.435 0.012 2 1327 123 123 VAL C C 177.040 0.010 1 1328 123 123 VAL CA C 67.817 0.089 1 1329 123 123 VAL CB C 30.889 0.169 1 1330 123 123 VAL CG1 C 21.783 0.095 2 1331 123 123 VAL CG2 C 23.287 0.072 2 1332 123 123 VAL N N 120.028 0.071 1 1333 124 124 SER H H 8.394 0.010 1 1334 124 124 SER HA H 3.979 0.005 1 1335 124 124 SER HB2 H 3.837 0.012 1 1336 124 124 SER HB3 H 3.836 0.011 1 1337 124 124 SER C C 177.070 0.073 1 1338 124 124 SER CA C 61.254 0.065 1 1339 124 124 SER CB C 62.403 0.129 1 1340 124 124 SER N N 111.168 0.065 1 1341 125 125 ARG H H 6.696 0.007 1 1342 125 125 ARG HA H 3.710 0.006 1 1343 125 125 ARG HB2 H 1.090 0.020 2 1344 125 125 ARG HB3 H 1.486 0.014 2 1345 125 125 ARG HG2 H 0.779 0.024 2 1346 125 125 ARG HG3 H 1.264 0.012 2 1347 125 125 ARG HD2 H 2.776 0.014 2 1348 125 125 ARG HD3 H 3.205 0.005 2 1349 125 125 ARG C C 175.751 0.011 1 1350 125 125 ARG CA C 58.738 0.035 1 1351 125 125 ARG CB C 29.845 0.140 1 1352 125 125 ARG CG C 25.771 0.109 1 1353 125 125 ARG CD C 44.082 0.105 1 1354 125 125 ARG N N 123.526 0.049 1 1355 126 126 ILE H H 8.124 0.005 1 1356 126 126 ILE HA H 2.855 0.005 1 1357 126 126 ILE HB H 1.624 0.014 1 1358 126 126 ILE HG12 H 0.535 0.005 2 1359 126 126 ILE HG13 H 1.223 0.008 2 1360 126 126 ILE HG2 H 0.695 0.005 1 1361 126 126 ILE HD1 H 0.534 0.005 1 1362 126 126 ILE C C 177.974 0.038 1 1363 126 126 ILE CA C 64.959 0.036 1 1364 126 126 ILE CB C 37.666 0.050 1 1365 126 126 ILE CG1 C 29.902 0.081 1 1366 126 126 ILE CG2 C 18.330 0.046 1 1367 126 126 ILE CD1 C 14.732 0.057 1 1368 126 126 ILE N N 118.795 0.088 1 1369 127 127 ALA H H 7.711 0.007 1 1370 127 127 ALA HA H 3.902 0.010 1 1371 127 127 ALA HB H 1.498 0.006 1 1372 127 127 ALA C C 179.395 0.033 1 1373 127 127 ALA CA C 55.287 0.150 1 1374 127 127 ALA CB C 18.520 0.144 1 1375 127 127 ALA N N 119.674 0.082 1 1376 128 128 ALA H H 7.356 0.003 1 1377 128 128 ALA HA H 4.173 0.004 1 1378 128 128 ALA HB H 1.570 0.010 1 1379 128 128 ALA C C 181.038 0.026 1 1380 128 128 ALA CA C 55.261 0.102 1 1381 128 128 ALA CB C 17.822 0.141 1 1382 128 128 ALA N N 120.850 0.066 1 1383 129 129 TRP H H 9.087 0.006 1 1384 129 129 TRP HB2 H 2.684 0.010 2 1385 129 129 TRP HB3 H 2.996 0.014 2 1386 129 129 TRP HD1 H 7.169 0.022 1 1387 129 129 TRP HE1 H 10.135 0.003 1 1388 129 129 TRP HZ2 H 7.418 0.011 1 1389 129 129 TRP HZ3 H 6.599 0.021 1 1390 129 129 TRP HH2 H 6.849 0.010 1 1391 129 129 TRP C C 179.558 0.033 1 1392 129 129 TRP CA C 57.788 0.029 1 1393 129 129 TRP CB C 28.918 0.084 1 1394 129 129 TRP CD1 C 124.340 0.069 1 1395 129 129 TRP CZ2 C 113.654 0.031 1 1396 129 129 TRP CZ3 C 120.015 0.036 1 1397 129 129 TRP CH2 C 124.000 0.030 1 1398 129 129 TRP N N 121.648 0.070 1 1399 129 129 TRP NE1 N 126.609 0.065 1 1400 130 130 MET H H 9.031 0.009 1 1401 130 130 MET HA H 4.345 0.009 1 1402 130 130 MET HB2 H 2.048 0.004 2 1403 130 130 MET HB3 H 2.377 0.014 2 1404 130 130 MET HG2 H 2.158 0.010 2 1405 130 130 MET HG3 H 2.875 0.010 2 1406 130 130 MET HE H 1.455 0.007 1 1407 130 130 MET C C 178.170 0.025 1 1408 130 130 MET CA C 60.179 0.055 1 1409 130 130 MET CB C 34.928 0.085 1 1410 130 130 MET CG C 33.011 0.057 1 1411 130 130 MET CE C 16.603 0.033 1 1412 130 130 MET N N 117.535 0.085 1 1413 131 131 ALA H H 8.274 0.010 1 1414 131 131 ALA HA H 4.100 0.009 1 1415 131 131 ALA HB H 1.599 0.006 1 1416 131 131 ALA C C 176.249 0.045 1 1417 131 131 ALA CA C 56.176 0.050 1 1418 131 131 ALA CB C 17.634 0.120 1 1419 131 131 ALA N N 120.973 0.085 1 1420 132 132 THR H H 8.648 0.007 1 1421 132 132 THR HA H 3.959 0.014 1 1422 132 132 THR HB H 4.286 0.007 1 1423 132 132 THR HG2 H 1.024 0.015 1 1424 132 132 THR C C 175.035 0.024 1 1425 132 132 THR CA C 67.312 0.118 1 1426 132 132 THR CB C 69.177 0.323 1 1427 132 132 THR CG2 C 21.190 0.173 1 1428 132 132 THR N N 117.211 0.056 1 1429 133 133 TYR H H 8.964 0.008 1 1430 133 133 TYR HA H 4.018 0.018 1 1431 133 133 TYR HB2 H 3.490 0.017 2 1432 133 133 TYR HB3 H 3.755 0.009 2 1433 133 133 TYR HD1 H 7.079 0.024 3 1434 133 133 TYR HD2 H 7.079 0.024 3 1435 133 133 TYR HE1 H 6.792 0.028 3 1436 133 133 TYR HE2 H 6.792 0.028 3 1437 133 133 TYR C C 179.551 0.032 1 1438 133 133 TYR CA C 63.577 0.084 1 1439 133 133 TYR CB C 39.312 0.075 1 1440 133 133 TYR CD1 C 131.358 0.055 3 1441 133 133 TYR CD2 C 131.358 0.055 3 1442 133 133 TYR CE1 C 116.591 0.000 3 1443 133 133 TYR CE2 C 116.591 0.000 3 1444 133 133 TYR N N 123.705 0.107 1 1445 134 134 LEU H H 8.853 0.006 1 1446 134 134 LEU HA H 3.832 0.007 1 1447 134 134 LEU HB2 H 1.873 0.006 2 1448 134 134 LEU HB3 H 2.139 0.010 2 1449 134 134 LEU HG H 1.873 0.006 1 1450 134 134 LEU HD1 H 1.158 0.018 2 1451 134 134 LEU HD2 H 1.152 0.008 2 1452 134 134 LEU C C 178.321 0.030 1 1453 134 134 LEU CA C 59.586 0.109 1 1454 134 134 LEU CB C 42.898 0.080 1 1455 134 134 LEU CG C 28.408 0.085 1 1456 134 134 LEU CD1 C 26.143 0.080 2 1457 134 134 LEU CD2 C 26.157 0.078 2 1458 134 134 LEU N N 119.671 0.094 1 1459 135 135 ASN H H 8.455 0.007 1 1460 135 135 ASN HA H 4.353 0.010 1 1461 135 135 ASN HB2 H 2.908 0.005 2 1462 135 135 ASN HB3 H 3.006 0.007 2 1463 135 135 ASN HD21 H 7.005 0.010 1 1464 135 135 ASN HD22 H 7.687 0.005 1 1465 135 135 ASN C C 176.407 0.024 1 1466 135 135 ASN CA C 56.883 0.104 1 1467 135 135 ASN CB C 39.219 0.084 1 1468 135 135 ASN CG C 176.329 0.005 1 1469 135 135 ASN N N 117.661 0.086 1 1470 135 135 ASN ND2 N 112.730 0.228 1 1471 136 136 ASP H H 8.580 0.003 1 1472 136 136 ASP HA H 4.335 0.011 1 1473 136 136 ASP HB2 H 2.022 0.008 2 1474 136 136 ASP HB3 H 2.422 0.011 2 1475 136 136 ASP C C 177.798 0.006 1 1476 136 136 ASP CA C 56.501 0.146 1 1477 136 136 ASP CB C 40.861 0.103 1 1478 136 136 ASP N N 115.939 0.041 1 1479 137 137 HIS H H 8.202 0.012 1 1480 137 137 HIS HA H 4.552 0.009 1 1481 137 137 HIS HB2 H 2.273 0.012 2 1482 137 137 HIS HB3 H 2.459 0.008 2 1483 137 137 HIS C C 175.780 0.039 1 1484 137 137 HIS CA C 56.529 0.019 1 1485 137 137 HIS CB C 30.890 0.086 1 1486 137 137 HIS N N 112.071 0.058 1 1487 138 138 LEU H H 7.306 0.019 1 1488 138 138 LEU HA H 4.550 0.009 1 1489 138 138 LEU HB2 H 1.151 0.010 2 1490 138 138 LEU HB3 H 2.126 0.010 2 1491 138 138 LEU HG H 1.191 0.039 1 1492 138 138 LEU HD1 H -0.226 0.004 2 1493 138 138 LEU HD2 H 0.289 0.005 2 1494 138 138 LEU C C 176.369 0.012 1 1495 138 138 LEU CA C 55.696 0.060 1 1496 138 138 LEU CB C 43.465 0.121 1 1497 138 138 LEU CG C 26.411 0.017 1 1498 138 138 LEU CD1 C 22.017 0.081 2 1499 138 138 LEU CD2 C 24.862 0.101 2 1500 138 138 LEU N N 117.363 0.080 1 1501 139 139 GLU H H 8.706 0.026 1 1502 139 139 GLU HA H 4.351 0.007 1 1503 139 139 GLU HB2 H 2.252 0.007 2 1504 139 139 GLU HB3 H 2.251 0.007 2 1505 139 139 GLU HG2 H 2.387 0.011 1 1506 139 139 GLU HG3 H 2.388 0.011 1 1507 139 139 GLU C C 173.816 0.000 1 1508 139 139 GLU CA C 60.529 0.178 1 1509 139 139 GLU CB C 27.774 0.065 1 1510 139 139 GLU CG C 35.857 0.034 1 1511 139 139 GLU N N 121.917 0.067 1 1512 140 140 PRO HA H 4.234 0.006 1 1513 140 140 PRO HB2 H 1.776 0.006 2 1514 140 140 PRO HB3 H 2.281 0.010 2 1515 140 140 PRO HG2 H 1.869 0.010 2 1516 140 140 PRO HG3 H 1.977 0.006 2 1517 140 140 PRO HD2 H 3.184 0.006 2 1518 140 140 PRO HD3 H 3.607 0.010 2 1519 140 140 PRO C C 179.159 0.000 1 1520 140 140 PRO CA C 66.582 0.159 1 1521 140 140 PRO CB C 30.747 0.074 1 1522 140 140 PRO CG C 28.697 0.080 1 1523 140 140 PRO CD C 49.921 0.083 1 1524 141 141 TRP H H 7.195 0.004 1 1525 141 141 TRP HA H 3.855 0.006 1 1526 141 141 TRP HB2 H 3.149 0.010 2 1527 141 141 TRP HB3 H 3.169 0.009 2 1528 141 141 TRP HD1 H 7.075 0.010 1 1529 141 141 TRP HE1 H 9.523 0.003 1 1530 141 141 TRP HZ2 H 6.972 0.015 1 1531 141 141 TRP HH2 H 5.405 0.004 1 1532 141 141 TRP C C 179.411 0.004 1 1533 141 141 TRP CA C 62.205 0.077 1 1534 141 141 TRP CB C 28.928 0.113 1 1535 141 141 TRP CD1 C 126.298 0.046 1 1536 141 141 TRP CZ2 C 114.038 0.028 1 1537 141 141 TRP CH2 C 120.656 0.000 1 1538 141 141 TRP N N 118.367 0.042 1 1539 141 141 TRP NE1 N 129.417 0.036 1 1540 142 142 ILE H H 8.511 0.006 1 1541 142 142 ILE HA H 2.891 0.007 1 1542 142 142 ILE HB H 1.913 0.013 1 1543 142 142 ILE HG12 H 0.476 0.013 2 1544 142 142 ILE HG13 H 1.608 0.008 2 1545 142 142 ILE HG2 H 0.457 0.005 1 1546 142 142 ILE HD1 H 0.635 0.004 1 1547 142 142 ILE C C 178.924 0.035 1 1548 142 142 ILE CA C 66.241 0.046 1 1549 142 142 ILE CB C 38.314 0.073 1 1550 142 142 ILE CG1 C 29.002 0.087 1 1551 142 142 ILE CG2 C 16.260 0.091 1 1552 142 142 ILE CD1 C 13.940 0.057 1 1553 142 142 ILE N N 122.553 0.055 1 1554 143 143 GLN H H 8.514 0.005 1 1555 143 143 GLN HA H 3.920 0.008 1 1556 143 143 GLN HB2 H 2.042 0.010 2 1557 143 143 GLN HB3 H 2.126 0.008 2 1558 143 143 GLN HG2 H 2.531 0.007 1 1559 143 143 GLN HG3 H 2.531 0.007 1 1560 143 143 GLN HE21 H 6.853 0.006 1 1561 143 143 GLN HE22 H 8.008 0.010 1 1562 143 143 GLN C C 179.455 0.003 1 1563 143 143 GLN CA C 58.567 0.097 1 1564 143 143 GLN CB C 28.068 0.117 1 1565 143 143 GLN CG C 33.582 0.101 1 1566 143 143 GLN CD C 180.135 0.035 1 1567 143 143 GLN N N 116.777 0.073 1 1568 143 143 GLN NE2 N 112.758 0.221 1 1569 144 144 GLU H H 7.646 0.005 1 1570 144 144 GLU HA H 4.084 0.003 1 1571 144 144 GLU HB2 H 1.826 0.015 2 1572 144 144 GLU HB3 H 1.866 0.010 2 1573 144 144 GLU HG2 H 2.137 0.008 2 1574 144 144 GLU HG3 H 2.236 0.009 2 1575 144 144 GLU C C 176.785 0.005 1 1576 144 144 GLU CA C 57.902 0.076 1 1577 144 144 GLU CB C 29.915 0.044 1 1578 144 144 GLU CG C 36.368 0.042 1 1579 144 144 GLU N N 119.467 0.030 1 1580 145 145 ASN H H 7.195 0.005 1 1581 145 145 ASN HA H 4.454 0.007 1 1582 145 145 ASN HB2 H 0.979 0.025 2 1583 145 145 ASN HB3 H 2.220 0.017 2 1584 145 145 ASN HD21 H 5.899 0.005 1 1585 145 145 ASN HD22 H 6.144 0.031 1 1586 145 145 ASN C C 173.890 0.008 1 1587 145 145 ASN CA C 53.652 0.077 1 1588 145 145 ASN CB C 38.204 0.088 1 1589 145 145 ASN N N 116.904 0.052 1 1590 145 145 ASN ND2 N 115.385 0.053 1 1591 146 146 GLY H H 7.438 0.010 1 1592 146 146 GLY HA2 H 3.716 0.005 2 1593 146 146 GLY HA3 H 4.514 0.013 2 1594 146 146 GLY C C 175.977 0.000 1 1595 146 146 GLY CA C 45.723 0.038 1 1596 146 146 GLY N N 105.175 0.085 1 1597 147 147 GLY H H 8.580 0.003 1 1598 147 147 GLY HA2 H 3.666 0.011 2 1599 147 147 GLY HA3 H 4.515 0.008 2 1600 147 147 GLY C C 173.367 0.000 1 1601 147 147 GLY CA C 44.532 0.100 1 1602 147 147 GLY N N 108.769 0.051 1 1603 148 148 TRP H H 8.715 0.004 1 1604 148 148 TRP HA H 4.431 0.010 1 1605 148 148 TRP HB2 H 3.130 0.008 2 1606 148 148 TRP HB3 H 3.531 0.008 2 1607 148 148 TRP HD1 H 7.466 0.015 1 1608 148 148 TRP HE1 H 10.575 0.004 1 1609 148 148 TRP HE3 H 7.234 0.045 1 1610 148 148 TRP HZ2 H 7.269 0.006 1 1611 148 148 TRP HZ3 H 7.164 0.015 1 1612 148 148 TRP HH2 H 6.798 0.010 1 1613 148 148 TRP C C 178.434 0.002 1 1614 148 148 TRP CA C 60.558 0.082 1 1615 148 148 TRP CB C 29.872 0.108 1 1616 148 148 TRP CD1 C 126.810 0.084 1 1617 148 148 TRP CE3 C 124.238 0.000 1 1618 148 148 TRP CZ2 C 113.816 0.036 1 1619 148 148 TRP CH2 C 123.075 0.009 1 1620 148 148 TRP N N 118.433 0.025 1 1621 148 148 TRP NE1 N 129.156 0.056 1 1622 149 149 ASP H H 8.897 0.004 1 1623 149 149 ASP HA H 4.446 0.011 1 1624 149 149 ASP HB2 H 2.706 0.014 2 1625 149 149 ASP HB3 H 2.706 0.014 2 1626 149 149 ASP C C 179.629 0.011 1 1627 149 149 ASP CA C 57.850 0.063 1 1628 149 149 ASP CB C 40.379 0.097 1 1629 149 149 ASP N N 118.214 0.056 1 1630 150 150 THR H H 7.632 0.007 1 1631 150 150 THR HA H 4.010 0.004 1 1632 150 150 THR HB H 4.447 0.013 1 1633 150 150 THR HG2 H 1.454 0.005 1 1634 150 150 THR C C 175.220 0.013 1 1635 150 150 THR CA C 66.376 0.162 1 1636 150 150 THR CB C 68.344 0.162 1 1637 150 150 THR CG2 C 22.629 0.053 1 1638 150 150 THR N N 117.183 0.056 1 1639 151 151 PHE H H 6.638 0.004 1 1640 151 151 PHE HA H 4.423 0.012 1 1641 151 151 PHE HB2 H 3.107 0.009 2 1642 151 151 PHE HB3 H 3.196 0.012 2 1643 151 151 PHE HD1 H 6.813 0.010 3 1644 151 151 PHE HD2 H 6.813 0.010 3 1645 151 151 PHE HE1 H 6.680 0.026 3 1646 151 151 PHE HE2 H 6.680 0.026 3 1647 151 151 PHE HZ H 6.575 0.003 1 1648 151 151 PHE C C 176.703 0.013 1 1649 151 151 PHE CA C 61.847 0.046 1 1650 151 151 PHE CB C 37.952 0.070 1 1651 151 151 PHE CD1 C 131.221 0.050 3 1652 151 151 PHE CD2 C 131.221 0.050 3 1653 151 151 PHE CE1 C 130.297 0.201 3 1654 151 151 PHE CE2 C 130.297 0.201 3 1655 151 151 PHE CZ C 128.291 0.082 1 1656 151 151 PHE N N 122.603 0.070 1 1657 152 152 VAL H H 7.840 0.032 1 1658 152 152 VAL HA H 3.065 0.006 1 1659 152 152 VAL HB H 2.190 0.013 1 1660 152 152 VAL HG1 H 0.892 0.009 2 1661 152 152 VAL HG2 H 1.137 0.007 2 1662 152 152 VAL C C 178.313 0.004 1 1663 152 152 VAL CA C 66.780 0.036 1 1664 152 152 VAL CB C 31.889 0.116 1 1665 152 152 VAL CG1 C 21.720 0.180 2 1666 152 152 VAL CG2 C 24.657 0.052 2 1667 152 152 VAL N N 117.675 0.148 1 1668 153 153 GLU H H 7.484 0.018 1 1669 153 153 GLU HA H 3.925 0.009 1 1670 153 153 GLU HG2 H 2.179 0.028 2 1671 153 153 GLU HG3 H 2.345 0.012 2 1672 153 153 GLU C C 178.157 0.033 1 1673 153 153 GLU CA C 59.292 0.054 1 1674 153 153 GLU CB C 29.569 0.042 1 1675 153 153 GLU CG C 36.032 0.000 1 1676 153 153 GLU N N 120.159 0.090 1 1677 154 154 LEU H H 7.701 0.019 1 1678 154 154 LEU HA H 4.054 0.005 1 1679 154 154 LEU HB2 H 1.102 0.014 2 1680 154 154 LEU HB3 H 1.545 0.026 2 1681 154 154 LEU HD1 H 0.868 0.009 2 1682 154 154 LEU HD2 H 0.885 0.010 2 1683 154 154 LEU C C 178.563 0.101 1 1684 154 154 LEU CA C 56.844 0.066 1 1685 154 154 LEU CB C 43.739 0.067 1 1686 154 154 LEU CD1 C 23.239 0.075 2 1687 154 154 LEU CD2 C 25.699 0.103 2 1688 154 154 LEU N N 117.518 0.099 1 1689 155 155 TYR H H 8.210 0.004 1 1690 155 155 TYR HA H 4.227 0.006 1 1691 155 155 TYR HB2 H 1.774 0.029 2 1692 155 155 TYR HB3 H 2.714 0.008 2 1693 155 155 TYR HD1 H 6.847 0.005 3 1694 155 155 TYR HD2 H 6.847 0.005 3 1695 155 155 TYR HE1 H 6.806 0.004 3 1696 155 155 TYR HE2 H 6.806 0.004 3 1697 155 155 TYR C C 176.835 0.031 1 1698 155 155 TYR CA C 59.639 0.153 1 1699 155 155 TYR CB C 38.891 0.058 1 1700 155 155 TYR CD1 C 133.249 0.036 3 1701 155 155 TYR CD2 C 133.249 0.036 3 1702 155 155 TYR CE1 C 117.361 0.044 3 1703 155 155 TYR CE2 C 117.361 0.044 3 1704 155 155 TYR N N 116.466 0.304 1 1705 156 156 GLY H H 8.125 0.015 1 1706 156 156 GLY HA2 H 3.763 0.011 2 1707 156 156 GLY HA3 H 4.094 0.022 2 1708 156 156 GLY C C 173.893 0.043 1 1709 156 156 GLY CA C 45.627 0.076 1 1710 156 156 GLY N N 108.677 0.059 1 1711 157 157 ASN H H 8.429 0.015 1 1712 157 157 ASN HA H 4.640 0.013 1 1713 157 157 ASN HB2 H 2.851 0.015 2 1714 157 157 ASN HB3 H 2.849 0.018 2 1715 157 157 ASN C C 175.436 0.005 1 1716 157 157 ASN CA C 53.482 0.030 1 1717 157 157 ASN CB C 38.726 0.080 1 1718 157 157 ASN N N 118.537 0.082 1 1719 158 158 ASN H H 8.444 0.024 1 1720 158 158 ASN HA H 4.634 0.008 1 1721 158 158 ASN HB2 H 2.793 0.000 1 1722 158 158 ASN HB3 H 2.793 0.000 1 1723 158 158 ASN HD21 H 6.892 0.047 1 1724 158 158 ASN HD22 H 7.647 0.009 1 1725 158 158 ASN C C 175.574 0.016 1 1726 158 158 ASN CA C 53.845 0.018 1 1727 158 158 ASN CB C 38.841 0.039 1 1728 158 158 ASN N N 119.251 0.075 1 1729 158 158 ASN ND2 N 112.952 0.204 1 1730 159 159 ALA H H 8.216 0.008 1 1731 159 159 ALA HA H 4.185 0.008 1 1732 159 159 ALA HB H 1.381 0.007 1 1733 159 159 ALA C C 178.451 0.036 1 1734 159 159 ALA CA C 53.732 0.046 1 1735 159 159 ALA CB C 18.793 0.064 1 1736 159 159 ALA N N 123.557 0.042 1 1737 160 160 ALA H H 8.159 0.008 1 1738 160 160 ALA HA H 4.236 0.012 1 1739 160 160 ALA HB H 1.406 0.005 1 1740 160 160 ALA C C 178.493 0.085 1 1741 160 160 ALA CA C 53.131 0.031 1 1742 160 160 ALA CB C 18.623 0.037 1 1743 160 160 ALA N N 121.918 0.100 1 1744 161 161 ALA H H 8.054 0.002 1 1745 161 161 ALA HA H 4.160 0.008 1 1746 161 161 ALA HB H 1.413 0.004 1 1747 161 161 ALA C C 178.993 0.052 1 1748 161 161 ALA CA C 53.807 0.048 1 1749 161 161 ALA CB C 18.845 0.069 1 1750 161 161 ALA N N 122.552 0.055 1 1751 162 162 GLU H H 8.330 0.003 1 1752 162 162 GLU HA H 4.175 0.012 1 1753 162 162 GLU HB2 H 2.287 0.001 1 1754 162 162 GLU HB3 H 2.287 0.001 1 1755 162 162 GLU HG2 H 2.288 0.001 1 1756 162 162 GLU HG3 H 2.288 0.001 1 1757 162 162 GLU C C 177.630 0.023 1 1758 162 162 GLU CA C 57.788 0.059 1 1759 162 162 GLU CB C 29.767 0.031 1 1760 162 162 GLU CG C 36.148 0.000 1 1761 162 162 GLU N N 118.709 0.087 1 1762 163 163 SER H H 8.122 0.003 1 1763 163 163 SER HA H 4.378 0.010 1 1764 163 163 SER HB2 H 3.929 0.002 2 1765 163 163 SER HB3 H 3.929 0.001 2 1766 163 163 SER C C 175.241 0.028 1 1767 163 163 SER CA C 59.419 0.053 1 1768 163 163 SER CB C 63.456 0.072 1 1769 163 163 SER N N 115.336 0.046 1 1770 164 164 ARG H H 8.054 0.002 1 1771 164 164 ARG HA H 4.328 0.000 1 1772 164 164 ARG HB2 H 1.857 0.000 1 1773 164 164 ARG HB3 H 1.857 0.000 1 1774 164 164 ARG HG2 H 1.655 0.000 1 1775 164 164 ARG HG3 H 1.655 0.000 1 1776 164 164 ARG HD2 H 3.170 0.000 1 1777 164 164 ARG HD3 H 3.170 0.000 1 1778 164 164 ARG C C 176.812 0.018 1 1779 164 164 ARG CA C 56.772 0.038 1 1780 164 164 ARG CB C 30.508 0.068 1 1781 164 164 ARG CG C 27.484 0.000 1 1782 164 164 ARG CD C 43.423 0.000 1 1783 164 164 ARG N N 121.905 0.060 1 1784 165 165 LYS H H 8.111 0.002 1 1785 165 165 LYS HA H 4.247 0.000 1 1786 165 165 LYS HB2 H 1.834 0.000 1 1787 165 165 LYS HB3 H 1.834 0.000 1 1788 165 165 LYS HG2 H 1.450 0.000 1 1789 165 165 LYS HG3 H 1.450 0.000 1 1790 165 165 LYS HD2 H 1.664 0.027 1 1791 165 165 LYS HD3 H 1.664 0.027 1 1792 165 165 LYS HE2 H 2.978 0.008 1 1793 165 165 LYS HE3 H 2.978 0.008 1 1794 165 165 LYS C C 177.580 0.051 1 1795 165 165 LYS CA C 57.272 0.030 1 1796 165 165 LYS CB C 32.845 0.046 1 1797 165 165 LYS CG C 25.049 0.055 1 1798 165 165 LYS CD C 29.359 0.070 1 1799 165 165 LYS N N 121.165 0.044 1 1800 166 166 GLY H H 8.444 0.003 1 1801 166 166 GLY HA2 H 3.975 0.001 1 1802 166 166 GLY HA3 H 3.975 0.001 1 1803 166 166 GLY C C 174.696 0.000 1 1804 166 166 GLY CA C 45.691 0.043 1 1805 166 166 GLY N N 109.466 0.040 1 1806 167 167 GLN H H 8.143 0.010 1 1807 167 167 GLN HA H 4.342 0.001 1 1808 167 167 GLN HB2 H 2.060 0.002 2 1809 167 167 GLN HB3 H 2.143 0.001 2 1810 167 167 GLN HG2 H 2.364 0.003 1 1811 167 167 GLN HG3 H 2.364 0.003 1 1812 167 167 GLN HE21 H 6.859 0.006 1 1813 167 167 GLN HE22 H 7.567 0.002 1 1814 167 167 GLN C C 176.093 0.054 1 1815 167 167 GLN CA C 56.161 0.108 1 1816 167 167 GLN CB C 29.403 0.027 1 1817 167 167 GLN CG C 33.791 0.065 1 1818 167 167 GLN CD C 180.515 0.001 1 1819 167 167 GLN N N 119.704 0.121 1 1820 167 167 GLN NE2 N 111.916 0.201 1 1821 168 168 GLU H H 8.526 0.005 1 1822 168 168 GLU HA H 4.224 0.000 1 1823 168 168 GLU HB2 H 1.933 0.000 2 1824 168 168 GLU HB3 H 2.052 0.000 2 1825 168 168 GLU HG2 H 2.292 0.000 1 1826 168 168 GLU HG3 H 2.292 0.000 1 1827 168 168 GLU C C 176.750 0.022 1 1828 168 168 GLU CA C 57.344 0.036 1 1829 168 168 GLU CB C 29.990 0.072 1 1830 168 168 GLU CG C 36.316 0.000 1 1831 168 168 GLU N N 121.765 0.098 1 1832 169 169 ARG H H 8.284 0.003 1 1833 169 169 ARG HA H 4.291 0.008 1 1834 169 169 ARG HB2 H 1.778 0.005 1 1835 169 169 ARG HB3 H 1.778 0.005 1 1836 169 169 ARG HG2 H 1.596 0.000 2 1837 169 169 ARG HG3 H 1.642 0.001 2 1838 169 169 ARG HD2 H 3.171 0.009 1 1839 169 169 ARG HD3 H 3.171 0.009 1 1840 169 169 ARG C C 177.587 0.047 1 1841 169 169 ARG CA C 56.338 0.037 1 1842 169 169 ARG CB C 30.516 0.087 1 1843 169 169 ARG CG C 27.291 0.066 1 1844 169 169 ARG CD C 43.433 0.015 1 1845 169 169 ARG N N 121.114 0.154 1 1846 170 170 LEU H H 8.181 0.003 1 1847 170 170 LEU HA H 4.399 0.003 1 1848 170 170 LEU HB2 H 1.628 0.015 2 1849 170 170 LEU HB3 H 1.627 0.014 2 1850 170 170 LEU HG H 1.626 0.015 1 1851 170 170 LEU HD1 H 0.860 0.002 2 1852 170 170 LEU HD2 H 0.918 0.003 2 1853 170 170 LEU C C 177.364 0.005 1 1854 170 170 LEU CA C 55.290 0.057 1 1855 170 170 LEU CB C 42.424 0.119 1 1856 170 170 LEU CG C 26.976 0.018 1 1857 170 170 LEU CD1 C 23.322 0.079 2 1858 170 170 LEU CD2 C 25.117 0.039 2 1859 170 170 LEU N N 122.853 0.043 1 1860 171 171 GLU H H 8.352 0.002 1 1861 171 171 GLU C C 176.255 0.000 1 1862 171 171 GLU CA C 56.725 0.024 1 1863 171 171 GLU CB C 30.289 0.000 1 1864 171 171 GLU N N 120.823 0.061 1 stop_ save_