data_15034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N NMR Assignments of the Yellow Fever Envelope Protein Domain III ; _BMRB_accession_number 15034 _BMRB_flat_file_name bmr15034.str _Entry_type original _Submission_date 2006-11-16 _Accession_date 2006-11-16 _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 Volk David E. . 2 Gandham Sai Hari . 3 May Fiona J. . 4 Barrett Alan D.T. . 5 Gorenstein David G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 626 "13C chemical shifts" 462 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'complete entry citation' 2007-06-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of the yellow fever virus envelope protein domain III' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636823 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk David E. . 2 Gandham Sai H.A. . 3 May Fiona J. . 4 Anderson Anjenique . . 5 Barrett Alan D.T. . 6 Gorenstein David G. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 49 _Page_last 50 _Year 2007 _Details . loop_ _Keyword 'Envelope Protein' Flavivirus NMR 'Yellow Fever' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'YFED3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'YFED3 monomer' $YFED3 stop_ _System_molecular_weight 12600 _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . loop_ _Biological_function 'envelope virus' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YFED3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YFED3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Viral Envelope' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MSALTLKGTSYKMCTDKMSF VKNPTDTGHGTVVMQVKVPK GAPCKIPVIVADDLTAAINK GILVTVNPIASTNDDEVLIE VNPPFGDSYIIVGTGDSRLT YQWHKEGSSIGK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 LEU 5 THR 6 LEU 7 LYS 8 GLY 9 THR 10 SER 11 TYR 12 LYS 13 MET 14 CYS 15 THR 16 ASP 17 LYS 18 MET 19 SER 20 PHE 21 VAL 22 LYS 23 ASN 24 PRO 25 THR 26 ASP 27 THR 28 GLY 29 HIS 30 GLY 31 THR 32 VAL 33 VAL 34 MET 35 GLN 36 VAL 37 LYS 38 VAL 39 PRO 40 LYS 41 GLY 42 ALA 43 PRO 44 CYS 45 LYS 46 ILE 47 PRO 48 VAL 49 ILE 50 VAL 51 ALA 52 ASP 53 ASP 54 LEU 55 THR 56 ALA 57 ALA 58 ILE 59 ASN 60 LYS 61 GLY 62 ILE 63 LEU 64 VAL 65 THR 66 VAL 67 ASN 68 PRO 69 ILE 70 ALA 71 SER 72 THR 73 ASN 74 ASP 75 ASP 76 GLU 77 VAL 78 LEU 79 ILE 80 GLU 81 VAL 82 ASN 83 PRO 84 PRO 85 PHE 86 GLY 87 ASP 88 SER 89 TYR 90 ILE 91 ILE 92 VAL 93 GLY 94 THR 95 GLY 96 ASP 97 SER 98 ARG 99 LEU 100 THR 101 TYR 102 GLN 103 TRP 104 HIS 105 LYS 106 GLU 107 GLY 108 SER 109 SER 110 ILE 111 GLY 112 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2JQM "Yellow Fever Envelope Protein Domain Iii Nmr Structure (S288-K398)" 100.00 112 100.00 100.00 1.18e-74 PDB 2JV6 "Yf Ed3 Protein Nmr Structure" 100.00 112 100.00 100.00 1.18e-74 GB AAA92693 "envelope protein, partial [Yellow fever virus]" 100.00 493 99.11 100.00 2.04e-70 GB AAA92694 "envelope protein, partial [Yellow fever virus]" 100.00 493 97.32 100.00 5.10e-70 GB AAA92695 "envelope protein, partial [Yellow fever virus]" 100.00 493 98.21 100.00 3.40e-70 GB AAA92698 "envelope protein, partial [Yellow fever virus]" 100.00 493 99.11 100.00 1.76e-70 GB AAA92699 "envelope protein, partial [Yellow fever virus]" 100.00 493 97.32 99.11 3.70e-69 SP Q074N0 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3412 98.21 100.00 4.11e-68 SP Q1X880 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3412 98.21 100.00 4.84e-68 SP Q1X881 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3412 98.21 100.00 3.76e-68 SP Q6DV88 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3411 99.11 100.00 1.59e-68 SP Q6J3P1 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3411 99.11 100.00 1.42e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $YFED3 'Yellow fever virus' 11089 Viruses . Flavivirus 'Yellow fever virus' Asibi 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 $YFED3 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $YFED3 . mM 0.1 0.3 '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 600_cryo save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 5.8 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'YFED3 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.12 0.01 1 2 2 2 SER HB2 H 3.98 0.01 1 3 2 2 SER HB3 H 3.98 0.01 1 4 2 2 SER CA C 57.53 0.25 1 5 2 2 SER CB C 63.56 0.25 1 6 3 3 ALA H H 8.70 0.01 1 7 3 3 ALA HA H 4.36 0.01 1 8 3 3 ALA HB H 1.39 0.01 1 9 3 3 ALA C C 177.51 0.1 1 10 3 3 ALA CA C 52.85 0.25 1 11 3 3 ALA CB C 19.57 0.25 1 12 3 3 ALA N N 125.30 0.1 1 13 4 4 LEU H H 8.26 0.01 1 14 4 4 LEU HA H 4.35 0.01 1 15 4 4 LEU HB2 H 1.60 0.01 1 16 4 4 LEU HB3 H 1.60 0.01 1 17 4 4 LEU HG H 1.60 0.01 1 18 4 4 LEU HD1 H 0.90 0.01 1 19 4 4 LEU HD2 H 0.84 0.01 1 20 4 4 LEU C C 177.55 0.1 1 21 4 4 LEU CA C 55.55 0.25 1 22 4 4 LEU CB C 42.52 0.25 1 23 4 4 LEU CG C 27.06 0.25 1 24 4 4 LEU CD1 C 24.84 0.25 2 25 4 4 LEU CD2 C 23.66 0.25 2 26 4 4 LEU N N 122.11 0.1 1 27 5 5 THR H H 8.06 0.01 1 28 5 5 THR HA H 4.29 0.01 1 29 5 5 THR HB H 4.17 0.01 1 30 5 5 THR HG2 H 1.16 0.01 1 31 5 5 THR C C 174.41 0.1 1 32 5 5 THR CA C 61.86 0.25 1 33 5 5 THR CB C 69.83 0.25 1 34 5 5 THR CG2 C 21.67 0.25 1 35 5 5 THR N N 116.12 0.1 1 36 6 6 LEU H H 8.21 0.01 1 37 6 6 LEU HA H 4.34 0.01 1 38 6 6 LEU HB2 H 1.59 0.01 1 39 6 6 LEU HB3 H 1.55 0.01 1 40 6 6 LEU HG H 1.59 0.01 1 41 6 6 LEU HD1 H 0.88 0.01 1 42 6 6 LEU HD2 H 0.83 0.01 1 43 6 6 LEU C C 177.29 0.1 1 44 6 6 LEU CA C 55.31 0.25 1 45 6 6 LEU CB C 42.48 0.25 1 46 6 6 LEU CG C 27.00 0.25 1 47 6 6 LEU CD1 C 24.97 0.25 2 48 6 6 LEU CD2 C 23.55 0.25 2 49 6 6 LEU N N 125.61 0.1 1 50 7 7 LYS H H 8.28 0.01 1 51 7 7 LYS HA H 4.27 0.01 1 52 7 7 LYS HB2 H 1.79 0.01 1 53 7 7 LYS HB3 H 1.79 0.01 1 54 7 7 LYS HG2 H 1.47 0.01 1 55 7 7 LYS HG3 H 1.39 0.01 1 56 7 7 LYS HD2 H 1.66 0.01 1 57 7 7 LYS HD3 H 1.66 0.01 1 58 7 7 LYS HE2 H 2.97 0.01 1 59 7 7 LYS HE3 H 2.97 0.01 1 60 7 7 LYS C C 177.08 0.1 1 61 7 7 LYS CA C 56.63 0.25 1 62 7 7 LYS CB C 33.08 0.25 1 63 7 7 LYS CG C 24.77 0.25 1 64 7 7 LYS CD C 29.17 0.25 1 65 7 7 LYS CE C 42.26 0.25 1 66 7 7 LYS N N 122.99 0.1 1 67 8 8 GLY H H 8.35 0.01 1 68 8 8 GLY HA2 H 3.87 0.01 1 69 8 8 GLY HA3 H 3.87 0.01 1 70 8 8 GLY C C 174.22 0.1 1 71 8 8 GLY CA C 45.47 0.25 1 72 8 8 GLY N N 110.67 0.1 1 73 9 9 THR H H 7.90 0.01 1 74 9 9 THR HA H 4.23 0.01 1 75 9 9 THR HB H 4.06 0.01 1 76 9 9 THR HG2 H 1.02 0.01 1 77 9 9 THR C C 174.30 0.1 1 78 9 9 THR CA C 62.14 0.25 1 79 9 9 THR CB C 70.14 0.25 1 80 9 9 THR CG2 C 21.5 0.25 1 81 9 9 THR N N 114.15 0.1 1 82 10 10 SER H H 8.15 0.01 1 83 10 10 SER HA H 4.45 0.01 1 84 10 10 SER HB2 H 3.73 0.01 1 85 10 10 SER HB3 H 3.73 0.01 1 86 10 10 SER C C 173.77 0.1 1 87 10 10 SER CA C 57.81 0.25 1 88 10 10 SER CB C 63.78 0.25 1 89 10 10 SER N N 118.98 0.1 1 90 11 11 TYR H H 8.02 0.01 1 91 11 11 TYR HA H 4.59 0.01 1 92 11 11 TYR HB2 H 2.98 0.01 2 93 11 11 TYR HB3 H 2.61 0.01 2 94 11 11 TYR HD1 H 6.95 0.02 1 95 11 11 TYR HD2 H 6.95 0.02 1 96 11 11 TYR HE1 H 6.71 0.02 1 97 11 11 TYR HE2 H 6.71 0.02 1 98 11 11 TYR C C 176.05 0.1 1 99 11 11 TYR CA C 57.65 0.25 1 100 11 11 TYR CB C 40.53 0.25 1 101 11 11 TYR CD1 C 132.53 0.2 1 102 11 11 TYR CD2 C 132.53 0.2 1 103 11 11 TYR CE1 C 118.3 0.2 1 104 11 11 TYR CE2 C 118.3 0.2 1 105 11 11 TYR N N 122.39 0.1 1 106 12 12 LYS H H 8.67 0.01 1 107 12 12 LYS HA H 4.37 0.01 1 108 12 12 LYS HB2 H 1.90 0.01 1 109 12 12 LYS HB3 H 1.90 0.01 1 110 12 12 LYS HG2 H 1.57 0.01 1 111 12 12 LYS HG3 H 1.42 0.01 1 112 12 12 LYS HD2 H 1.73 0.01 1 113 12 12 LYS HD3 H 1.73 0.01 1 114 12 12 LYS HE2 H 3.05 0.01 1 115 12 12 LYS HE3 H 3.05 0.01 1 116 12 12 LYS C C 176.06 0.1 1 117 12 12 LYS CA C 55.45 0.25 1 118 12 12 LYS CB C 33.45 0.25 1 119 12 12 LYS CG C 24.29 0.25 1 120 12 12 LYS CD C 29.24 0.25 1 121 12 12 LYS CE C 42.37 0.25 1 122 12 12 LYS N N 122.62 0.1 1 123 13 13 MET H H 8.56 0.01 1 124 13 13 MET HA H 5.07 0.01 1 125 13 13 MET HB2 H 2.01 0.01 1 126 13 13 MET HB3 H 1.85 0.01 1 127 13 13 MET HG2 H 2.73 0.01 1 128 13 13 MET HG3 H 2.62 0.01 1 129 13 13 MET C C 177.96 0.1 1 130 13 13 MET CA C 55.43 0.25 1 131 13 13 MET CB C 32.69 0.25 1 132 13 13 MET CG C 32.33 0.25 1 133 13 13 MET N N 120.64 0.1 1 134 14 14 CYS H H 9.26 0.01 1 135 14 14 CYS HA H 4.71 0.01 1 136 14 14 CYS HB2 H 3.50 0.01 2 137 14 14 CYS HB3 H 2.47 0.01 2 138 14 14 CYS C C 175.08 0.1 1 139 14 14 CYS CA C 54.94 0.25 1 140 14 14 CYS CB C 40.20 0.25 1 141 14 14 CYS N N 123.54 0.1 1 142 15 15 THR H H 8.16 0.01 1 143 15 15 THR HA H 4.47 0.01 1 144 15 15 THR HB H 4.34 0.01 1 145 15 15 THR HG2 H 1.10 0.01 1 146 15 15 THR C C 174.76 0.1 1 147 15 15 THR CA C 61.51 0.25 1 148 15 15 THR CB C 70.15 0.25 1 149 15 15 THR CG2 C 21.52 0.25 1 150 15 15 THR N N 113.72 0.1 1 151 16 16 ASP H H 8.11 0.01 1 152 16 16 ASP HA H 4.73 0.01 1 153 16 16 ASP HB2 H 2.60 0.01 2 154 16 16 ASP HB3 H 2.44 0.01 2 155 16 16 ASP C C 174.76 0.1 1 156 16 16 ASP CA C 54.21 0.25 1 157 16 16 ASP CB C 43.25 0.25 1 158 16 16 ASP N N 124.59 0.1 1 159 17 17 LYS H H 8.40 0.01 1 160 17 17 LYS HA H 4.08 0.01 1 161 17 17 LYS HB2 H 1.86 0.01 1 162 17 17 LYS HB3 H 1.80 0.01 1 163 17 17 LYS HG2 H 1.52 0.01 1 164 17 17 LYS HG3 H 1.45 0.01 1 165 17 17 LYS HD2 H 1.73 0.01 1 166 17 17 LYS HD3 H 1.68 0.01 1 167 17 17 LYS HE2 H 3.01 0.01 1 168 17 17 LYS HE3 H 3.01 0.01 1 169 17 17 LYS C C 176.16 0.1 1 170 17 17 LYS CA C 58.12 0.25 1 171 17 17 LYS CB C 32.68 0.25 1 172 17 17 LYS CG C 24.86 0.25 1 173 17 17 LYS CD C 29.41 0.25 1 174 17 17 LYS CE C 42.22 0.25 1 175 17 17 LYS N N 119.89 0.1 1 176 18 18 MET H H 8.79 0.01 1 177 18 18 MET HA H 4.67 0.01 1 178 18 18 MET HB2 H 1.73 0.01 1 179 18 18 MET HB3 H 1.89 0.01 1 180 18 18 MET HG2 H 2.55 0.01 1 181 18 18 MET HG3 H 2.55 0.01 1 182 18 18 MET C C 174.15 0.1 1 183 18 18 MET CA C 55.17 0.25 1 184 18 18 MET CB C 36.43 0.25 1 185 18 18 MET CG C 32.79 0.25 1 186 18 18 MET N N 127.84 0.1 1 187 19 19 SER H H 7.85 0.01 1 188 19 19 SER HA H 4.68 0.01 1 189 19 19 SER HB2 H 3.73 0.01 1 190 19 19 SER HB3 H 3.69 0.01 1 191 19 19 SER C C 173.83 0.1 1 192 19 19 SER CA C 57.40 0.25 1 193 19 19 SER CB C 66.07 0.25 1 194 19 19 SER N N 109.88 0.1 1 195 20 20 PHE H H 9.045 0.01 1 196 20 20 PHE HA H 5.03 0.01 1 197 20 20 PHE HB2 H 3.01 0.01 2 198 20 20 PHE HB3 H 2.82 0.01 2 199 20 20 PHE HZ H 7.34 0.02 5 200 20 20 PHE C C 177.29 0.1 1 201 20 20 PHE CA C 58.80 0.25 1 202 20 20 PHE CB C 39.33 0.25 1 203 20 20 PHE CZ C 131.4 0.2 5 204 20 20 PHE N N 120.61 0.1 1 205 21 21 VAL H H 8.74 0.1 1 206 21 21 VAL HA H 4.16 0.01 1 207 21 21 VAL HB H 1.82 0.01 1 208 21 21 VAL HG1 H 0.87 0.01 2 209 21 21 VAL HG2 H 0.76 0.01 2 210 21 21 VAL C C 176.56 0.1 1 211 21 21 VAL CA C 63.44 0.25 1 212 21 21 VAL CB C 32.79 0.25 1 213 21 21 VAL CG1 C 21.56 0.25 1 214 21 21 VAL CG2 C 21.56 0.25 1 215 21 21 VAL N N 122.97 0.1 1 216 22 22 LYS H H 7.58 0.01 1 217 22 22 LYS HA H 4.46 0.01 1 218 22 22 LYS HB2 H 1.63 0.01 1 219 22 22 LYS HB3 H 1.63 0.01 1 220 22 22 LYS HG2 H 1.39 0.01 1 221 22 22 LYS HG3 H 1.39 0.01 1 222 22 22 LYS HD2 H 1.55 0.01 1 223 22 22 LYS HD3 H 1.63 0.01 1 224 22 22 LYS HE2 H 2.88 0.01 1 225 22 22 LYS HE3 H 2.88 0.01 1 226 22 22 LYS C C 175.69 0.1 1 227 22 22 LYS CA C 56.14 0.25 1 228 22 22 LYS CB C 35.39 0.25 1 229 22 22 LYS CG C 24.44 0.25 1 230 22 22 LYS CD C 29.42 0.25 1 231 22 22 LYS CE C 42.01 0.25 1 232 22 22 LYS N N 120.21 0.1 1 233 23 23 ASN H H 8.65 0.01 1 234 23 23 ASN HA H 3.87 0.01 1 235 23 23 ASN HB2 H 2.42 0.01 2 236 23 23 ASN HB3 H 2.13 0.01 2 237 23 23 ASN HD21 H 7.46 0.01 1 238 23 23 ASN HD22 H 6.89 0.01 1 239 23 23 ASN CA C 51.79 0.25 1 240 23 23 ASN CB C 36.66 0.25 1 241 23 23 ASN N N 125.02 0.1 1 242 23 23 ASN ND2 N 111.48 0.1 1 243 24 24 PRO HA H 4.06 0.01 1 244 24 24 PRO HB2 H 1.23 0.01 1 245 24 24 PRO HB3 H 1.16 0.01 1 246 24 24 PRO HG2 H 1.27 0.01 2 247 24 24 PRO HG3 H 1.33 0.01 2 248 24 24 PRO HD2 H 1.65 0.01 2 249 24 24 PRO HD3 H 1.46 0.01 2 250 24 24 PRO C C 174.12 0.1 1 251 24 24 PRO CA C 63.8 0.25 1 252 24 24 PRO CB C 31.3 0.25 1 253 24 24 PRO CG C 27.44 0.25 1 254 24 24 PRO CD C 48.2 0.25 1 255 25 25 THR H H 8.80 0.01 1 256 25 25 THR HA H 4.65 0.01 1 257 25 25 THR HB H 3.86 0.01 1 258 25 25 THR HG2 H 1.19 0.01 1 259 25 25 THR C C 172.34 0.1 1 260 25 25 THR CA C 61.85 0.25 1 261 25 25 THR CB C 72.58 0.25 1 262 25 25 THR CG2 C 20.52 0.25 1 263 25 25 THR N N 120.49 0.1 1 264 26 26 ASP H H 9.01 0.01 1 265 26 26 ASP HA H 4.80 0.01 1 266 26 26 ASP HB2 H 2.99 0.01 1 267 26 26 ASP HB3 H 2.99 0.01 1 268 26 26 ASP C C 177.87 0.1 1 269 26 26 ASP CA C 54.64 0.25 1 270 26 26 ASP CB C 42.53 0.25 1 271 26 26 ASP N N 126.97 0.1 1 272 27 27 THR H H 8.47 0.01 1 273 27 27 THR HA H 4.05 0.01 1 274 27 27 THR HB H 4.05 0.01 1 275 27 27 THR HG2 H 1.01 0.01 1 276 27 27 THR C C 176.62 0.1 1 277 27 27 THR CA C 62.67 0.25 1 278 27 27 THR CB C 71.4 0.25 1 279 27 27 THR CG2 C 21.92 0.25 1 280 27 27 THR N N 118.15 0.1 1 281 28 28 GLY H H 9.16 0.01 1 282 28 28 GLY HA2 H 4.37 0.01 2 283 28 28 GLY HA3 H 3.79 0.01 1 284 28 28 GLY C C 174.43 0.1 1 285 28 28 GLY CA C 45.36 0.25 1 286 28 28 GLY N N 111.00 0.1 1 287 29 29 HIS H H 7.52 0.01 1 288 29 29 HIS HA H 5.14 0.01 1 289 29 29 HIS HB2 H 3.36 0.01 2 290 29 29 HIS HB3 H 3.07 0.01 2 291 29 29 HIS HD2 H 7.04 0.02 1 292 29 29 HIS HE1 H 8.54 0.01 5 293 29 29 HIS C C 175.32 0.1 1 294 29 29 HIS CA C 54.01 0.25 1 295 29 29 HIS CB C 27.77 0.25 1 296 29 29 HIS CD2 C 120.78 0.1 1 297 29 29 HIS CE1 C 136.14 0.1 5 298 29 29 HIS N N 115.64 0.1 1 299 30 30 GLY H H 9.22 0.01 1 300 30 30 GLY HA2 H 4.14 0.01 2 301 30 30 GLY HA3 H 3.76 0.01 2 302 30 30 GLY C C 173.90 0.1 1 303 30 30 GLY CA C 46.30 0.25 1 304 30 30 GLY N N 110.03 0.1 1 305 31 31 THR H H 6.64 0.01 1 306 31 31 THR HA H 4.80 0.01 1 307 31 31 THR HB H 4.18 0.01 1 308 31 31 THR HG2 H 0.97 0.01 1 309 31 31 THR C C 172.47 0.1 1 310 31 31 THR CA C 58.83 0.25 1 311 31 31 THR CB C 71.26 0.25 1 312 31 31 THR CG2 C 22.50 0.25 1 313 31 31 THR N N 106.20 0.1 1 314 32 32 VAL H H 8.84 0.01 1 315 32 32 VAL HA H 4.56 0.01 1 316 32 32 VAL HB H 1.06 0.01 1 317 32 32 VAL HG1 H -0.30 0.01 1 318 32 32 VAL HG2 H -0.34 0.01 1 319 32 32 VAL C C 174.24 0.1 1 320 32 32 VAL CA C 60.58 0.25 1 321 32 32 VAL CB C 34.67 0.25 1 322 32 32 VAL CG1 C 21.29 0.25 1 323 32 32 VAL CG2 C 21.29 0.25 1 324 32 32 VAL N N 120.15 0.1 1 325 33 33 VAL H H 8.77 0.01 1 326 33 33 VAL HA H 5.38 0.01 1 327 33 33 VAL HB H 1.64 0.01 1 328 33 33 VAL HG1 H 0.83 0.01 2 329 33 33 VAL HG2 H 0.71 0.01 2 330 33 33 VAL C C 173.37 0.1 1 331 33 33 VAL CA C 58.77 0.25 1 332 33 33 VAL CB C 35.61 0.25 1 333 33 33 VAL CG1 C 20.63 0.25 1 334 33 33 VAL CG2 C 20.63 0.25 1 335 33 33 VAL N N 123.72 0.1 1 336 34 34 MET H H 8.76 0.01 1 337 34 34 MET HA H 4.39 0.01 1 338 34 34 MET HB2 H 2.21 0.01 1 339 34 34 MET HB3 H 2.21 0.01 1 340 34 34 MET HG2 H 2.67 0.01 1 341 34 34 MET HG3 H 2.22 0.01 1 342 34 34 MET C C 172.37 0.1 1 343 34 34 MET CA C 53.89 0.25 1 344 34 34 MET CB C 36.62 0.25 1 345 34 34 MET CG C 29.95 0.25 1 346 34 34 MET N N 122.05 0.1 1 347 35 35 GLN H H 8.74 0.01 1 348 35 35 GLN HA H 5.48 0.01 1 349 35 35 GLN HB2 H 1.70 0.01 1 350 35 35 GLN HB3 H 1.70 0.01 1 351 35 35 GLN HG2 H 1.88 0.01 1 352 35 35 GLN HG3 H 1.88 0.01 1 353 35 35 GLN HE21 H 6.92 0.01 1 354 35 35 GLN HE22 H 6.80 0.01 1 355 35 35 GLN C C 175.24 0.1 1 356 35 35 GLN CA C 55.20 0.25 1 357 35 35 GLN CB C 33.12 0.25 1 358 35 35 GLN CG C 34.02 0.25 1 359 35 35 GLN N N 120.37 0.1 1 360 35 35 GLN NE2 N 111.37 0.1 1 361 36 36 VAL H H 9.11 0.01 1 362 36 36 VAL HA H 4.83 0.01 1 363 36 36 VAL HB H 1.77 0.01 1 364 36 36 VAL HG1 H 0.79 0.03 2 365 36 36 VAL HG2 H 0.70 0.03 2 366 36 36 VAL CA C 60.78 0.25 1 367 36 36 VAL CB C 35.60 0.25 1 368 36 36 VAL CG1 C 22.15 0.25 1 369 36 36 VAL CG2 C 22.15 0.25 1 370 36 36 VAL N N 128.63 0.1 1 371 37 37 LYS H H 9.32 0.01 1 372 37 37 LYS HA H 4.12 0.01 1 373 37 37 LYS HB2 H 1.89 0.01 1 374 37 37 LYS HB3 H 1.89 0.01 1 375 37 37 LYS HG2 H 0.99 0.01 1 376 37 37 LYS HG3 H 0.99 0.01 1 377 37 37 LYS HD2 H 1.53 0.01 1 378 37 37 LYS HD3 H 1.53 0.01 1 379 37 37 LYS HE2 H 2.87 0.01 1 380 37 37 LYS HE3 H 2.87 0.01 1 381 37 37 LYS C C 175.20 0.1 1 382 37 37 LYS CA C 54.94 0.25 1 383 37 37 LYS CB C 35.61 0.25 1 384 37 37 LYS CG C 24.9 0.25 1 385 37 37 LYS CD C 29.91 0.25 1 386 37 37 LYS CE C 41.96 0.25 1 387 37 37 LYS N N 128.97 0.1 1 388 38 38 VAL H H 7.99 0.01 1 389 38 38 VAL HA H 4.52 0.01 1 390 38 38 VAL HB H 1.97 0.01 1 391 38 38 VAL HG1 H 1.10 0.01 2 392 38 38 VAL HG2 H 1.10 0.01 2 393 38 38 VAL CA C 59.36 0.25 1 394 38 38 VAL CB C 35.43 0.25 1 395 38 38 VAL N N 126.14 0.1 1 396 39 39 PRO HA H 4.54 0.01 1 397 39 39 PRO HB2 H 2.27 0.01 2 398 39 39 PRO HB3 H 1.98 0.01 2 399 39 39 PRO HG2 H 1.87 0.01 1 400 39 39 PRO HG3 H 1.87 0.01 1 401 39 39 PRO HD2 H 3.92 0.01 2 402 39 39 PRO HD3 H 3.74 0.01 2 403 39 39 PRO C C 175.66 0.1 1 404 39 39 PRO CA C 64.55 0.25 1 405 39 39 PRO CB C 33.32 0.25 1 406 39 39 PRO CG C 27.40 0.25 1 407 39 39 PRO CD C 51.36 0.25 1 408 40 40 LYS H H 7.35 0.01 1 409 40 40 LYS HA H 4.40 0.01 1 410 40 40 LYS HB2 H 1.61 0.01 2 411 40 40 LYS HB3 H 1.53 0.01 2 412 40 40 LYS HG2 H 1.28 0.01 1 413 40 40 LYS HG3 H 1.28 0.01 1 414 40 40 LYS HD2 H 1.61 0.01 1 415 40 40 LYS HD3 H 1.61 0.01 1 416 40 40 LYS HE2 H 2.92 0.01 1 417 40 40 LYS HE3 H 2.92 0.01 1 418 40 40 LYS C C 174.84 0.1 1 419 40 40 LYS CA C 55.09 0.25 1 420 40 40 LYS CB C 37.10 0.25 1 421 40 40 LYS CG C 24.7 0.25 1 422 40 40 LYS CD C 29.3 0.25 1 423 40 40 LYS CE C 42.2 0.25 1 424 40 40 LYS N N 116.08 0.1 1 425 41 41 GLY H H 8.24 0.01 1 426 41 41 GLY HA2 H 4.21 0.01 2 427 41 41 GLY HA3 H 3.53 0.01 2 428 41 41 GLY C C 174.04 0.1 1 429 41 41 GLY CA C 45.36 0.25 1 430 41 41 GLY N N 108.36 0.1 1 431 42 42 ALA H H 8.21 0.01 1 432 42 42 ALA HA H 4.01 0.01 1 433 42 42 ALA HB H 0.85 0.03 1 434 42 42 ALA CA C 50.98 0.25 1 435 42 42 ALA CB C 17.09 0.25 1 436 42 42 ALA N N 123.59 0.1 1 437 43 43 PRO HA H 5.10 0.01 1 438 43 43 PRO HB2 H 2.33 0.01 2 439 43 43 PRO HB3 H 1.61 0.01 2 440 43 43 PRO HG2 H 1.95 0.01 1 441 43 43 PRO HG3 H 1.95 0.01 1 442 43 43 PRO HD2 H 3.57 0.01 2 443 43 43 PRO HD3 H 3.41 0.01 2 444 43 43 PRO C C 176.10 0.1 1 445 43 43 PRO CA C 61.13 0.25 1 446 43 43 PRO CB C 34.06 0.25 1 447 43 43 PRO CG C 25.0 0.25 1 448 43 43 PRO CD C 50.91 0.25 1 449 44 44 CYS H H 8.79 0.01 1 450 44 44 CYS HA H 5.09 0.01 1 451 44 44 CYS HB2 H 3.47 0.01 2 452 44 44 CYS HB3 H 2.97 0.01 2 453 44 44 CYS C C 170.71 0.1 1 454 44 44 CYS CA C 55.00 0.25 1 455 44 44 CYS CB C 43.81 0.25 1 456 44 44 CYS N N 118.36 0.1 1 457 45 45 LYS H H 9.24 0.01 1 458 45 45 LYS HA H 4.69 0.01 1 459 45 45 LYS HB2 H 1.84 0.01 2 460 45 45 LYS HB3 H 1.46 0.01 2 461 45 45 LYS HG2 H 1.15 0.01 1 462 45 45 LYS HG3 H 1.15 0.01 1 463 45 45 LYS HD2 H 1.60 0.01 1 464 45 45 LYS HD3 H 1.60 0.01 1 465 45 45 LYS HE2 H 2.92 0.01 1 466 45 45 LYS HE3 H 2.92 0.01 1 467 45 45 LYS C C 175.15 0.1 1 468 45 45 LYS CA C 54.96 0.25 1 469 45 45 LYS CB C 34.67 0.25 1 470 45 45 LYS CG C 24.93 0.25 1 471 45 45 LYS CD C 29.68 0.25 1 472 45 45 LYS CE C 42.36 0.25 1 473 45 45 LYS N N 122.02 0.1 1 474 46 46 ILE H H 8.62 0.01 1 475 46 46 ILE HA H 4.56 0.01 1 476 46 46 ILE HG12 H 1.62 0.01 2 477 46 46 ILE HG13 H 1.17 0.01 2 478 46 46 ILE HG2 H 0.80 0.01 1 479 46 46 ILE HD1 H 0.64 0.01 1 480 46 46 ILE CA C 60.58 0.25 1 481 46 46 ILE CB C 40.07 0.25 1 482 46 46 ILE N N 131.22 0.01 1 483 47 47 PRO HA H 4.57 0.01 1 484 47 47 PRO HB2 H 2.21 0.01 2 485 47 47 PRO HB3 H 1.87 0.01 2 486 47 47 PRO HG2 H 2.06 0.01 2 487 47 47 PRO HG3 H 2.02 0.01 2 488 47 47 PRO HD2 H 3.42 0.01 1 489 47 47 PRO HD3 H 3.42 0.01 1 490 47 47 PRO C C 175.91 0.1 1 491 47 47 PRO CA C 62.5 0.25 1 492 47 47 PRO CB C 31.1 0.25 1 493 47 47 PRO CG C 27.9 0.25 1 494 47 47 PRO CD C 51.4 0.25 1 495 48 48 VAL H H 7.77 0.01 1 496 48 48 VAL HA H 5.06 0.01 1 497 48 48 VAL HB H 1.89 0.01 1 498 48 48 VAL HG1 H 0.85 0.01 2 499 48 48 VAL HG2 H 0.70 0.01 2 500 48 48 VAL C C 174.23 0.1 1 501 48 48 VAL CA C 61.14 0.25 1 502 48 48 VAL CB C 35.00 0.25 1 503 48 48 VAL CG1 C 21.90 0.25 2 504 48 48 VAL CG2 C 20.30 0.25 2 505 48 48 VAL N N 123.74 0.1 1 506 49 49 ILE H H 8.83 0.01 1 507 49 49 ILE HA H 4.38 0.01 1 508 49 49 ILE HB H 1.61 0.01 1 509 49 49 ILE HG12 H 1.29 0.01 2 510 49 49 ILE HG13 H 1.05 0.01 2 511 49 49 ILE HG2 H 0.88 0.01 1 512 49 49 ILE HD1 H 0.72 0.01 1 513 49 49 ILE C C 173.53 0.1 1 514 49 49 ILE CA C 59.73 0.25 1 515 49 49 ILE CB C 43.82 0.25 1 516 49 49 ILE CG1 C 26.49 0.25 1 517 49 49 ILE CG2 C 18.08 0.25 1 518 49 49 ILE CD1 C 14.35 0.25 1 519 49 49 ILE N N 122.62 0.1 1 520 50 50 VAL H H 8.38 0.01 1 521 50 50 VAL HA H 5.15 0.01 1 522 50 50 VAL HB H 1.75 0.01 1 523 50 50 VAL HG1 H 0.83 0.01 2 524 50 50 VAL HG2 H 0.69 0.01 2 525 50 50 VAL C C 174.17 0.1 1 526 50 50 VAL CA C 61.28 0.25 1 527 50 50 VAL CB C 32.81 0.25 1 528 50 50 VAL CG1 C 22.84 0.25 2 529 50 50 VAL CG2 C 21.06 0.25 2 530 50 50 VAL N N 122.27 0.1 1 531 51 51 ALA H H 9.26 0.01 1 532 51 51 ALA HA H 5.20 0.01 1 533 51 51 ALA HB H 1.52 0.01 1 534 51 51 ALA C C 176.87 0.1 1 535 51 51 ALA CA C 50.59 0.25 1 536 51 51 ALA CB C 24.35 0.25 1 537 51 51 ALA N N 130.02 0.1 1 538 52 52 ASP H H 9.18 0.01 1 539 52 52 ASP HA H 4.74 0.01 1 540 52 52 ASP HB2 H 2.94 0.01 2 541 52 52 ASP HB3 H 2.61 0.01 2 542 52 52 ASP C C 175.74 0.1 1 543 52 52 ASP CA C 55.11 0.25 1 544 52 52 ASP CB C 41.61 0.25 1 545 52 52 ASP N N 118.40 0.1 1 546 53 53 ASP H H 7.54 0.01 1 547 53 53 ASP HA H 4.73 0.01 1 548 53 53 ASP HB2 H 2.80 0.01 2 549 53 53 ASP HB3 H 2.75 0.01 2 550 53 53 ASP C C 175.30 0.1 1 551 53 53 ASP CA C 53.39 0.25 1 552 53 53 ASP CB C 43.53 0.25 1 553 53 53 ASP N N 117.38 0.1 1 554 54 54 LEU H H 8.21 0.01 1 555 54 54 LEU HA H 3.78 0.01 1 556 54 54 LEU HB2 H 1.29 0.01 2 557 54 54 LEU HB3 H 1.23 0.01 2 558 54 54 LEU HG H 0.52 0.01 1 559 54 54 LEU HD1 H 0.65 0.01 2 560 54 54 LEU HD2 H 0.36 0.01 2 561 54 54 LEU C C 177.94 0.1 1 562 54 54 LEU CA C 56.35 0.25 1 563 54 54 LEU CB C 42.11 0.25 1 564 54 54 LEU CG C 24.9 0.25 1 565 54 54 LEU CD1 C 26.70 0.25 2 566 54 54 LEU CD2 C 23.50 0.25 2 567 54 54 LEU N N 120.60 0.1 1 568 55 55 THR H H 8.35 0.01 1 569 55 55 THR HA H 4.15 0.01 1 570 55 55 THR HB H 4.19 0.01 1 571 55 55 THR HG2 H 1.12 0.01 1 572 55 55 THR C C 175.18 0.1 1 573 55 55 THR CA C 63.74 0.25 1 574 55 55 THR CB C 69.00 0.25 1 575 55 55 THR CG2 C 21.70 0.25 1 576 55 55 THR N N 113.53 0.1 1 577 56 56 ALA H H 8.01 0.01 1 578 56 56 ALA HA H 4.16 0.01 1 579 56 56 ALA HB H 1.38 0.01 1 580 56 56 ALA C C 176.93 0.1 1 581 56 56 ALA CA C 52.97 0.25 1 582 56 56 ALA CB C 19.43 0.25 1 583 56 56 ALA N N 126.14 0.1 1 584 57 57 ALA H H 8.34 0.01 1 585 57 57 ALA HA H 4.07 0.01 1 586 57 57 ALA HB H 1.24 0.01 1 587 57 57 ALA C C 176.02 0.1 1 588 57 57 ALA CA C 52.84 0.25 1 589 57 57 ALA CB C 18.49 0.25 1 590 57 57 ALA N N 121.23 0.1 1 591 58 58 ILE H H 7.41 0.01 1 592 58 58 ILE HA H 4.23 0.01 1 593 58 58 ILE HB H 1.75 0.01 1 594 58 58 ILE HG12 H 1.46 0.01 2 595 58 58 ILE HG13 H 1.15 0.01 2 596 58 58 ILE HG2 H 0.87 0.01 1 597 58 58 ILE HD1 H 0.85 0.01 1 598 58 58 ILE C C 175.99 0.1 1 599 58 58 ILE CA C 59.86 0.25 1 600 58 58 ILE CB C 40.21 0.25 1 601 58 58 ILE CG1 C 27.21 0.25 1 602 58 58 ILE CG2 C 17.20 0.25 1 603 58 58 ILE CD1 C 12.41 0.25 1 604 58 58 ILE N N 119.27 0.1 1 605 59 59 ASN H H 8.99 0.01 1 606 59 59 ASN HA H 4.60 0.01 1 607 59 59 ASN HB2 H 2.99 0.01 2 608 59 59 ASN HB3 H 2.73 0.01 2 609 59 59 ASN HD21 H 8.00 0.01 1 610 59 59 ASN HD22 H 6.71 0.01 1 611 59 59 ASN C C 175.19 0.1 1 612 59 59 ASN CA C 54.96 0.25 1 613 59 59 ASN CB C 39.30 0.25 1 614 59 59 ASN N N 124.38 0.1 1 615 59 59 ASN ND2 N 116.86 0.1 1 616 60 60 LYS H H 9.47 0.01 1 617 60 60 LYS HA H 4.58 0.01 1 618 60 60 LYS HB2 H 2.06 0.01 2 619 60 60 LYS HB3 H 1.54 0.01 2 620 60 60 LYS HG2 H 1.53 0.01 1 621 60 60 LYS HG3 H 1.53 0.01 1 622 60 60 LYS HD2 H 1.70 0.01 2 623 60 60 LYS HD3 H 1.66 0.01 2 624 60 60 LYS HE2 H 2.98 0.01 1 625 60 60 LYS HE3 H 2.98 0.01 1 626 60 60 LYS C C 176.77 0.1 1 627 60 60 LYS CA C 55.08 0.25 1 628 60 60 LYS CB C 34.70 0.25 1 629 60 60 LYS CG C 24.47 0.25 1 630 60 60 LYS CD C 28.44 0.25 1 631 60 60 LYS CE C 42.00 0.25 1 632 60 60 LYS N N 125.91 0.1 1 633 61 61 GLY H H 7.65 0.01 1 634 61 61 GLY HA2 H 4.54 0.01 2 635 61 61 GLY HA3 H 3.20 0.01 2 636 61 61 GLY C C 171.58 0.1 1 637 61 61 GLY CA C 43.72 0.25 1 638 61 61 GLY N N 106.44 0.1 1 639 62 62 ILE H H 7.80 0.01 1 640 62 62 ILE HA H 4.40 0.01 1 641 62 62 ILE HB H 1.69 0.01 1 642 62 62 ILE HG12 H 1.47 0.01 1 643 62 62 ILE HG13 H 1.10 0.01 1 644 62 62 ILE HG2 H 0.78 0.01 1 645 62 62 ILE HD1 H 0.79 0.01 1 646 62 62 ILE C C 175.91 0.1 1 647 62 62 ILE CA C 59.88 0.25 1 648 62 62 ILE CB C 41.10 0.25 1 649 62 62 ILE CG1 C 27.22 0.25 1 650 62 62 ILE CG2 C 17.15 0.25 1 651 62 62 ILE CD1 C 12.63 0.25 1 652 62 62 ILE N N 119.09 0.1 1 653 63 63 LEU H H 8.96 0.1 1 654 63 63 LEU HA H 4.23 0.01 1 655 63 63 LEU HB2 H 1.70 0.01 1 656 63 63 LEU HB3 H 1.53 0.01 1 657 63 63 LEU HG H 1.61 0.01 1 658 63 63 LEU HD1 H 0.86 0.01 1 659 63 63 LEU HD2 H 0.86 0.01 1 660 63 63 LEU C C 175.18 0.1 1 661 63 63 LEU CA C 55.40 0.25 1 662 63 63 LEU CB C 41.16 0.25 1 663 63 63 LEU CG C 27.52 0.25 1 664 63 63 LEU CD1 C 24.6 0.25 1 665 63 63 LEU CD2 C 24.6 0.25 1 666 63 63 LEU N N 130.76 0.1 1 667 64 64 VAL H H 8.13 0.01 1 668 64 64 VAL HA H 3.76 0.01 1 669 64 64 VAL HB H 1.59 0.01 1 670 64 64 VAL HG1 H 0.83 0.01 1 671 64 64 VAL HG2 H 0.79 0.01 1 672 64 64 VAL C C 177.49 0.1 1 673 64 64 VAL CA C 64.86 0.25 1 674 64 64 VAL CB C 32.1 0.25 1 675 64 64 VAL CG1 C 21.25 0.25 2 676 64 64 VAL CG2 C 20.73 0.25 2 677 64 64 VAL N N 128.44 0.1 1 678 65 65 THR H H 7.38 0.01 1 679 65 65 THR HA H 4.24 0.01 1 680 65 65 THR HB H 4.12 0.01 1 681 65 65 THR HG2 H 1.24 0.01 1 682 65 65 THR C C 174.53 0.1 1 683 65 65 THR CA C 60.45 0.25 1 684 65 65 THR CB C 69.66 0.25 1 685 65 65 THR CG2 C 21.44 0.25 1 686 65 65 THR N N 113.32 0.1 1 687 66 66 VAL H H 7.83 0.01 1 688 66 66 VAL HA H 3.68 0.01 1 689 66 66 VAL HB H 2.01 0.01 1 690 66 66 VAL HG1 H 0.94 0.01 1 691 66 66 VAL HG2 H 0.97 0.01 1 692 66 66 VAL C C 175.72 0.1 1 693 66 66 VAL CA C 64.34 0.25 1 694 66 66 VAL CB C 32.11 0.25 1 695 66 66 VAL CG1 C 21.3 0.25 2 696 66 66 VAL CG2 C 20.7 0.25 2 697 66 66 VAL N N 123.87 0.1 1 698 67 67 ASN H H 8.68 0.01 1 699 67 67 ASN HA H 4.83 0.02 1 700 67 67 ASN HB2 H 2.67 0.02 2 701 67 67 ASN HB3 H 2.58 0.01 2 702 67 67 ASN HD21 H 7.58 0.01 1 703 67 67 ASN HD22 H 6.61 0.01 1 704 67 67 ASN CA C 52.02 0.25 1 705 67 67 ASN CB C 39.73 0.25 1 706 67 67 ASN N N 118.99 0.1 1 707 67 67 ASN ND2 N 113.71 0.1 1 708 68 68 PRO HA H 4.54 0.01 1 709 68 68 PRO HB2 H 2.02 0.01 1 710 68 68 PRO HB3 H 1.91 0.01 1 711 68 68 PRO HG2 H 2.53 0.01 1 712 68 68 PRO HG3 H 1.82 0.01 1 713 68 68 PRO HD2 H 3.63 0.01 1 714 68 68 PRO HD3 H 3.54 0.01 1 715 68 68 PRO C C 174.62 0.1 1 716 68 68 PRO CA C 62.82 0.25 1 717 68 68 PRO CB C 30.45 0.25 1 718 68 68 PRO CG C 27.47 0.25 1 719 68 68 PRO CD C 49.49 0.25 1 720 69 69 ILE H H 8.02 0.01 1 721 69 69 ILE HA H 4.63 0.01 1 722 69 69 ILE HB H 1.54 0.01 1 723 69 69 ILE HG12 H 1.17 0.01 2 724 69 69 ILE HG13 H 0.80 0.01 2 725 69 69 ILE HG2 H 0.40 0.01 1 726 69 69 ILE HD1 H 0.45 0.01 1 727 69 69 ILE C C 175.18 0.1 1 728 69 69 ILE CA C 59.29 0.25 1 729 69 69 ILE CB C 41.98 0.25 1 730 69 69 ILE CG1 C 26.98 0.25 1 731 69 69 ILE CG2 C 16.67 0.25 1 732 69 69 ILE CD1 C 12.71 0.25 1 733 69 69 ILE N N 125.63 0.1 1 734 70 70 ALA H H 8.72 0.01 1 735 70 70 ALA HA H 4.64 0.01 1 736 70 70 ALA HB H 1.37 0.01 1 737 70 70 ALA C C 176.21 0.1 1 738 70 70 ALA CA C 50.38 0.25 1 739 70 70 ALA CB C 19.66 0.25 1 740 70 70 ALA N N 128.11 0.1 1 741 71 71 SER H H 9.15 0.01 1 742 71 71 SER HA H 4.24 0.01 1 743 71 71 SER HB2 H 3.87 0.01 1 744 71 71 SER HB3 H 3.87 0.01 1 745 71 71 SER C C 173.71 0.1 1 746 71 71 SER CA C 60.93 0.25 1 747 71 71 SER CB C 64.21 0.25 1 748 71 71 SER N N 121.34 0.1 1 749 72 72 THR H H 7.65 0.01 1 750 72 72 THR HA H 4.22 0.01 1 751 72 72 THR HB H 3.98 0.01 1 752 72 72 THR HG2 H 1.11 0.01 1 753 72 72 THR C C 172.73 0.1 1 754 72 72 THR CA C 59.87 0.25 1 755 72 72 THR CB C 71.00 0.25 1 756 72 72 THR N N 114.89 0.1 1 757 73 73 ASN H H 8.42 0.01 1 758 73 73 ASN HA H 4.42 0.01 1 759 73 73 ASN HB2 H 2.75 0.01 2 760 73 73 ASN HB3 H 2.58 0.01 2 761 73 73 ASN HD21 H 7.30 0.01 1 762 73 73 ASN HD22 H 6.82 0.01 1 763 73 73 ASN C C 176.80 0.1 1 764 73 73 ASN CA C 55.06 0.25 1 765 73 73 ASN CB C 37.68 0.25 1 766 73 73 ASN N N 124.32 0.1 1 767 73 73 ASN ND2 N 109.4 0.1 1 768 74 74 ASP H H 9.32 0.01 1 769 74 74 ASP HA H 4.00 0.01 1 770 74 74 ASP HB2 H 3.07 0.01 2 771 74 74 ASP HB3 H 2.76 0.01 2 772 74 74 ASP C C 175.42 0.1 1 773 74 74 ASP CA C 56.82 0.25 1 774 74 74 ASP CB C 39.09 0.25 1 775 74 74 ASP N N 117.98 0.1 1 776 75 75 ASP H H 7.63 0.01 1 777 75 75 ASP HA H 4.42 0.01 1 778 75 75 ASP HB2 H 2.99 0.01 1 779 75 75 ASP HB3 H 2.48 0.01 1 780 75 75 ASP C C 174.70 0.1 1 781 75 75 ASP CA C 55.53 0.25 1 782 75 75 ASP CB C 41.90 0.25 1 783 75 75 ASP N N 121.2 0.1 1 784 76 76 GLU H H 8.05 0.01 1 785 76 76 GLU HA H 4.87 0.01 1 786 76 76 GLU HB2 H 1.94 0.01 2 787 76 76 GLU HB3 H 1.43 0.01 2 788 76 76 GLU HG2 H 2.45 0.01 2 789 76 76 GLU HG3 H 1.77 0.01 2 790 76 76 GLU C C 175.85 0.1 1 791 76 76 GLU CA C 54.43 0.25 1 792 76 76 GLU CB C 30.59 0.25 1 793 76 76 GLU CG C 36.29 0.25 1 794 76 76 GLU N N 120.63 0.1 1 795 77 77 VAL H H 9.22 0.01 1 796 77 77 VAL HA H 4.07 0.01 1 797 77 77 VAL HB H 1.77 0.01 1 798 77 77 VAL HG1 H 0.82 0.01 1 799 77 77 VAL HG2 H 0.75 0.01 1 800 77 77 VAL C C 175.26 0.1 1 801 77 77 VAL CA C 62.43 0.25 1 802 77 77 VAL CB C 34.66 0.25 1 803 77 77 VAL CG1 C 21.01 0.25 1 804 77 77 VAL CG2 C 21.01 0.25 1 805 77 77 VAL N N 127.22 0.1 1 806 78 78 LEU H H 8.60 0.01 1 807 78 78 LEU HA H 4.73 0.01 1 808 78 78 LEU HB2 H 1.59 0.02 1 809 78 78 LEU HB3 H 1.59 0.02 1 810 78 78 LEU HG H 1.51 0.02 1 811 78 78 LEU HD1 H 0.82 0.01 2 812 78 78 LEU HD2 H 0.77 0.01 2 813 78 78 LEU C C 175.89 0.1 1 814 78 78 LEU CA C 55.31 0.25 1 815 78 78 LEU CB C 43.15 0.25 1 816 78 78 LEU CG C 27.53 0.25 1 817 78 78 LEU CD1 C 24.81 0.25 1 818 78 78 LEU CD2 C 24.81 0.25 1 819 78 78 LEU N N 131.67 0.1 1 820 79 79 ILE H H 8.61 0.01 1 821 79 79 ILE HA H 4.52 0.01 1 822 79 79 ILE HB H 1.42 0.01 1 823 79 79 ILE HG12 H 1.61 0.01 2 824 79 79 ILE HG13 H 1.03 0.01 2 825 79 79 ILE HG2 H 0.70 0.01 1 826 79 79 ILE HD1 H 0.66 0.01 1 827 79 79 ILE C C 173.44 0.1 1 828 79 79 ILE CA C 60.49 0.25 1 829 79 79 ILE CB C 41.81 0.25 1 830 79 79 ILE CG1 C 27.36 0.25 1 831 79 79 ILE CG2 C 18.71 0.25 1 832 79 79 ILE CD1 C 14.43 0.25 1 833 79 79 ILE N N 124.84 0.1 1 834 80 80 GLU H H 8.98 0.01 1 835 80 80 GLU HA H 5.60 0.01 1 836 80 80 GLU HB2 H 1.80 0.01 2 837 80 80 GLU HB3 H 1.72 0.01 2 838 80 80 GLU HG2 H 2.08 0.01 2 839 80 80 GLU HG3 H 2.06 0.01 2 840 80 80 GLU C C 175.92 0.1 1 841 80 80 GLU CA C 53.78 0.25 1 842 80 80 GLU CB C 33.10 0.25 1 843 80 80 GLU CG C 36.09 0.25 1 844 80 80 GLU N N 129.21 0.1 1 845 81 81 VAL H H 9.08 0.01 1 846 81 81 VAL HA H 4.97 0.01 1 847 81 81 VAL HB H 1.71 0.01 1 848 81 81 VAL HG1 H 0.62 0.01 2 849 81 81 VAL HG2 H 0.43 0.01 2 850 81 81 VAL C C 172.67 0.1 1 851 81 81 VAL CA C 58.57 0.25 1 852 81 81 VAL CB C 36.44 0.25 1 853 81 81 VAL CG1 C 21.55 0.25 2 854 81 81 VAL CG2 C 19.13 0.25 2 855 81 81 VAL N N 119.0 0.1 1 856 82 82 ASN H H 9.44 0.01 1 857 82 82 ASN HA H 5.18 0.01 1 858 82 82 ASN HB2 H 3.15 0.01 2 859 82 82 ASN HB3 H 2.23 0.01 2 860 82 82 ASN HD21 H 7.04 0.01 1 861 82 82 ASN HD22 H 6.35 0.01 1 862 82 82 ASN CA C 49.25 0.25 1 863 82 82 ASN CB C 39.63 0.25 1 864 82 82 ASN N N 122.48 0.1 1 865 82 82 ASN ND2 N 107.24 0.1 1 866 83 83 PRO HD2 H 3.68 0.01 1 867 83 83 PRO HD3 H 3.68 0.01 1 868 84 84 PRO HA H 4.48 0.01 1 869 84 84 PRO HB2 H 2.16 0.01 2 870 84 84 PRO HB3 H 2.07 0.01 2 871 84 84 PRO HG2 H 1.72 0.01 2 872 84 84 PRO HG3 H 1.69 0.01 2 873 84 84 PRO HD2 H 3.45 0.01 2 874 84 84 PRO HD3 H 2.49 0.01 2 875 84 84 PRO C C 176.08 0.1 1 876 84 84 PRO CA C 61.83 0.25 1 877 84 84 PRO CB C 32.12 0.25 1 878 84 84 PRO CG C 26.87 0.25 1 879 84 84 PRO CD C 49.52 0.25 1 880 85 85 PHE H H 8.14 0.01 1 881 85 85 PHE HA H 3.92 0.01 1 882 85 85 PHE HB2 H 3.04 0.01 2 883 85 85 PHE HB3 H 2.81 0.01 2 884 85 85 PHE HD1 H 7.19 0.01 1 885 85 85 PHE HD2 H 7.19 0.01 1 886 85 85 PHE HE1 H 7.33 0.01 1 887 85 85 PHE HE2 H 7.33 0.01 1 888 85 85 PHE HZ H 7.19 0.02 5 889 85 85 PHE C C 176.53 0.1 1 890 85 85 PHE CA C 61.03 0.25 1 891 85 85 PHE CB C 39.69 0.25 1 892 85 85 PHE CD1 C 131.2 0.20 1 893 85 85 PHE CD2 C 131.2 0.20 1 894 85 85 PHE CZ C 131.9 0.02 5 895 85 85 PHE N N 117.12 0.1 1 896 86 86 GLY H H 9.04 0.01 1 897 86 86 GLY HA2 H 4.38 0.01 1 898 86 86 GLY HA3 H 3.45 0.01 1 899 86 86 GLY C C 174.26 0.1 1 900 86 86 GLY CA C 44.21 0.25 1 901 86 86 GLY N N 111.24 0.1 1 902 87 87 ASP H H 9.02 0.01 1 903 87 87 ASP HA H 5.67 0.01 1 904 87 87 ASP HB2 H 2.67 0.01 1 905 87 87 ASP HB3 H 2.55 0.01 1 906 87 87 ASP C C 175.67 0.1 1 907 87 87 ASP CA C 54.63 0.25 1 908 87 87 ASP CB C 42.40 0.25 1 909 87 87 ASP N N 126.74 0.1 1 910 88 88 SER H H 9.31 0.01 1 911 88 88 SER HA H 4.66 0.01 1 912 88 88 SER HB2 H 3.61 0.01 1 913 88 88 SER HB3 H 3.61 0.01 1 914 88 88 SER C C 172.26 0.1 1 915 88 88 SER CA C 58.72 0.25 1 916 88 88 SER CB C 66.09 0.25 1 917 88 88 SER N N 119.73 0.1 1 918 89 89 TYR H H 9.44 0.01 1 919 89 89 TYR HA H 5.00 0.01 1 920 89 89 TYR HB2 H 2.57 0.01 2 921 89 89 TYR HB3 H 2.49 0.01 2 922 89 89 TYR HD1 H 6.74 0.01 1 923 89 89 TYR HD2 H 6.74 0.01 1 924 89 89 TYR HE1 H 6.76 0.02 1 925 89 89 TYR HE2 H 6.76 0.02 1 926 89 89 TYR C C 174.94 0.1 1 927 89 89 TYR CA C 57.54 0.25 1 928 89 89 TYR CB C 41.24 0.25 1 929 89 89 TYR CD1 C 132.70 0.2 1 930 89 89 TYR CD2 C 132.70 0.2 1 931 89 89 TYR CE1 C 118.30 0.2 1 932 89 89 TYR CE2 C 118.30 0.2 1 933 89 89 TYR N N 117.29 0.1 1 934 90 90 ILE H H 9.41 0.01 1 935 90 90 ILE HA H 4.25 0.01 1 936 90 90 ILE HB H 2.04 0.01 1 937 90 90 ILE HG12 H 1.80 0.01 2 938 90 90 ILE HG13 H 0.75 0.01 2 939 90 90 ILE HG2 H 0.72 0.01 1 940 90 90 ILE HD1 H 0.48 0.01 1 941 90 90 ILE C C 174.98 0.1 1 942 90 90 ILE CA C 62.32 0.25 1 943 90 90 ILE CB C 39.18 0.25 1 944 90 90 ILE CG1 C 28.72 0.25 1 945 90 90 ILE CG2 C 17.53 0.25 1 946 90 90 ILE CD1 C 14.51 0.25 1 947 90 90 ILE N N 125.90 0.1 1 948 91 91 ILE H H 9.09 0.01 1 949 91 91 ILE HA H 5.10 0.01 1 950 91 91 ILE HB H 1.80 0.01 1 951 91 91 ILE HG12 H 1.61 0.01 1 952 91 91 ILE HG13 H 1.61 0.01 1 953 91 91 ILE HG2 H 0.75 0.01 1 954 91 91 ILE HD1 H 0.75 0.01 1 955 91 91 ILE C C 175.45 0.1 1 956 91 91 ILE CA C 60.74 0.25 1 957 91 91 ILE CB C 39.35 0.25 1 958 91 91 ILE CG1 C 26.63 0.25 1 959 91 91 ILE CG2 C 17.26 0.25 1 960 91 91 ILE CD1 C 14.42 0.25 1 961 91 91 ILE N N 128.74 0.1 1 962 92 92 VAL H H 9.10 0.01 1 963 92 92 VAL HA H 4.76 0.01 1 964 92 92 VAL HB H 1.80 0.01 1 965 92 92 VAL HG1 H 0.69 0.01 1 966 92 92 VAL HG2 H 0.84 0.01 1 967 92 92 VAL C C 175.81 0.1 1 968 92 92 VAL CA C 60.68 0.25 1 969 92 92 VAL CB C 33.88 0.25 1 970 92 92 VAL CG1 C 21.43 0.25 1 971 92 92 VAL CG2 C 21.43 0.25 1 972 92 92 VAL N N 130.24 0.1 1 973 93 93 GLY H H 8.65 0.01 1 974 93 93 GLY HA2 H 4.57 0.01 2 975 93 93 GLY HA3 H 3.43 0.01 2 976 93 93 GLY C C 172.62 0.1 1 977 93 93 GLY CA C 43.99 0.25 1 978 93 93 GLY N N 112.20 0.1 1 979 94 94 THR H H 8.14 0.01 1 980 94 94 THR HA H 4.59 0.01 1 981 94 94 THR HB H 3.99 0.01 1 982 94 94 THR HG2 H 1.07 0.01 1 983 94 94 THR C C 173.88 0.1 1 984 94 94 THR CA C 60.50 0.25 1 985 94 94 THR CB C 71.75 0.25 1 986 94 94 THR CG2 C 21.14 0.25 1 987 94 94 THR N N 110.01 0.1 1 988 95 95 GLY H H 8.60 0.01 1 989 95 95 GLY HA2 H 4.11 0.01 2 990 95 95 GLY HA3 H 3.80 0.01 2 991 95 95 GLY C C 175.40 0.1 1 992 95 95 GLY CA C 45.41 0.25 1 993 95 95 GLY N N 111.09 0.1 1 994 96 96 ASP H H 8.65 0.01 1 995 96 96 ASP HA H 4.38 0.01 1 996 96 96 ASP HB2 H 2.70 0.01 1 997 96 96 ASP HB3 H 2.66 0.01 1 998 96 96 ASP C C 177.42 0.1 1 999 96 96 ASP CA C 56.71 0.25 1 1000 96 96 ASP CB C 40.78 0.25 1 1001 96 96 ASP N N 121.32 0.1 1 1002 97 97 SER H H 8.11 0.01 1 1003 97 97 SER HA H 4.57 0.01 1 1004 97 97 SER HB2 H 3.92 0.01 1 1005 97 97 SER HB3 H 3.92 0.01 1 1006 97 97 SER C C 174.38 0.1 1 1007 97 97 SER CA C 57.52 0.25 1 1008 97 97 SER CB C 63.74 0.25 1 1009 97 97 SER N N 113.10 0.1 1 1010 98 98 ARG H H 7.23 0.01 1 1011 98 98 ARG HA H 4.20 0.01 1 1012 98 98 ARG HB2 H 1.57 0.01 2 1013 98 98 ARG HB3 H 1.17 0.01 2 1014 98 98 ARG HG2 H 1.63 0.01 2 1015 98 98 ARG HG3 H 1.07 0.01 2 1016 98 98 ARG HD2 H 3.08 0.01 2 1017 98 98 ARG HD3 H 2.74 0.01 2 1018 98 98 ARG HE H 7.04 0.01 1 1019 98 98 ARG HH11 H 6.81 0.01 2 1020 98 98 ARG HH12 H 6.81 0.01 2 1021 98 98 ARG HH21 H 6.56 0.01 2 1022 98 98 ARG HH22 H 6.56 0.01 2 1023 98 98 ARG C C 174.10 0.1 1 1024 98 98 ARG CA C 56.35 0.25 1 1025 98 98 ARG CB C 29.75 0.25 1 1026 98 98 ARG CG C 25.55 0.25 1 1027 98 98 ARG CD C 44.07 0.25 1 1028 98 98 ARG N N 122.10 0.1 1 1029 98 98 ARG NE N 85.65 0.1 1 1030 99 99 LEU H H 9.12 0.01 1 1031 99 99 LEU HA H 4.66 0.01 1 1032 99 99 LEU HB2 H 1.50 0.01 1 1033 99 99 LEU HB3 H 1.35 0.01 1 1034 99 99 LEU HG H 1.41 0.01 1 1035 99 99 LEU HD1 H -0.03 0.01 2 1036 99 99 LEU HD2 H 0.60 0.01 2 1037 99 99 LEU C C 176.67 0.1 1 1038 99 99 LEU CA C 53.66 0.25 1 1039 99 99 LEU CB C 43.58 0.25 1 1040 99 99 LEU CG C 26.4 0.25 1 1041 99 99 LEU CD1 C 23.58 0.25 2 1042 99 99 LEU CD2 C 22.19 0.25 2 1043 99 99 LEU N N 124.63 0.1 1 1044 100 100 THR H H 8.41 0.01 1 1045 100 100 THR HA H 5.65 0.01 1 1046 100 100 THR HB H 4.05 0.01 1 1047 100 100 THR HG2 H 1.08 0.01 1 1048 100 100 THR C C 174.46 0.1 1 1049 100 100 THR CA C 60.23 0.25 1 1050 100 100 THR CB C 72.20 0.25 1 1051 100 100 THR CG2 C 22.27 0.25 1 1052 100 100 THR N N 113.13 0.1 1 1053 101 101 TYR H H 9.25 0.01 1 1054 101 101 TYR HA H 4.68 0.01 1 1055 101 101 TYR HB2 H 3.11 0.01 1 1056 101 101 TYR HB3 H 2.81 0.01 1 1057 101 101 TYR HD1 H 7.13 0.01 1 1058 101 101 TYR HD2 H 7.13 0.01 1 1059 101 101 TYR HE1 H 6.95 0.01 1 1060 101 101 TYR HE2 H 6.95 0.01 1 1061 101 101 TYR C C 174.81 0.1 1 1062 101 101 TYR CA C 58.64 0.25 1 1063 101 101 TYR CB C 43.84 0.25 1 1064 101 101 TYR CD1 C 133.69 0.25 1 1065 101 101 TYR CD2 C 133.69 0.25 1 1066 101 101 TYR CE1 C 118.60 0.25 1 1067 101 101 TYR CE2 C 118.60 0.25 1 1068 101 101 TYR N N 126.43 0.1 1 1069 102 102 GLN H H 8.59 0.01 1 1070 102 102 GLN HA H 4.31 0.01 1 1071 102 102 GLN HB2 H 1.76 0.02 1 1072 102 102 GLN HB3 H 1.76 0.02 1 1073 102 102 GLN HG2 H 1.91 0.02 1 1074 102 102 GLN HG3 H 1.91 0.02 1 1075 102 102 GLN HE21 H 7.11 0.01 1 1076 102 102 GLN HE22 H 6.67 0.01 1 1077 102 102 GLN C C 173.63 0.1 1 1078 102 102 GLN CA C 57.34 0.25 1 1079 102 102 GLN CB C 29.64 0.25 1 1080 102 102 GLN CG C 34.54 0.25 1 1081 102 102 GLN N N 131.22 0.1 1 1082 102 102 GLN NE2 N 111.8 0.1 1 1083 103 103 TRP H H 9.19 0.01 1 1084 103 103 TRP HA H 4.64 0.01 1 1085 103 103 TRP HB2 H 3.09 0.01 2 1086 103 103 TRP HB3 H 2.82 0.01 2 1087 103 103 TRP HD1 H 6.99 0.01 1 1088 103 103 TRP HE1 H 10.24 0.01 1 1089 103 103 TRP HE3 H 7.62 0.01 1 1090 103 103 TRP HZ2 H 7.41 0.01 1 1091 103 103 TRP HZ3 H 7.13 0.01 4 1092 103 103 TRP HH2 H 7.04 0.01 4 1093 103 103 TRP C C 173.12 0.1 1 1094 103 103 TRP CA C 57.07 0.25 1 1095 103 103 TRP CB C 33.52 0.25 1 1096 103 103 TRP CD1 C 126.19 0.1 1 1097 103 103 TRP CD2 C 124.08 0.1 4 1098 103 103 TRP CE3 C 119.76 0.1 1 1099 103 103 TRP CZ2 C 115.4 0.2 1 1100 103 103 TRP CH2 C 122.32 0.1 4 1101 103 103 TRP N N 127.24 0.1 1 1102 104 104 HIS H H 6.60 0.01 1 1103 104 104 HIS HA H 5.07 0.01 1 1104 104 104 HIS HB2 H 2.75 0.01 2 1105 104 104 HIS HB3 H 2.69 0.01 2 1106 104 104 HIS HD2 H 7.05 0.01 1 1107 104 104 HIS HE1 H 8.58 0.01 5 1108 104 104 HIS C C 171.57 0.1 1 1109 104 104 HIS CA C 54.48 0.25 1 1110 104 104 HIS CB C 30.51 0.25 1 1111 104 104 HIS CD2 C 120.78 0.1 1 1112 104 104 HIS CE1 C 136.13 0.1 5 1113 104 104 HIS N N 125.21 0.1 1 1114 105 105 LYS H H 8.89 0.01 1 1115 105 105 LYS HA H 4.56 0.01 1 1116 105 105 LYS HB2 H 2.10 0.01 1 1117 105 105 LYS HB3 H 2.10 0.01 1 1118 105 105 LYS HG2 H 1.42 0.01 2 1119 105 105 LYS HG3 H 1.03 0.01 2 1120 105 105 LYS HD2 H 1.20 0.01 2 1121 105 105 LYS HD3 H 1.00 0.01 2 1122 105 105 LYS HE2 H 2.39 0.01 2 1123 105 105 LYS HE3 H 1.85 0.01 2 1124 105 105 LYS C C 175.38 0.1 1 1125 105 105 LYS CA C 54.75 0.25 1 1126 105 105 LYS CB C 35.77 0.25 1 1127 105 105 LYS CG C 24.70 0.25 1 1128 105 105 LYS CD C 29.90 0.25 1 1129 105 105 LYS CE C 41.67 0.25 1 1130 105 105 LYS N N 128.86 0.1 1 1131 106 106 GLU H H 8.89 0.01 1 1132 106 106 GLU HA H 4.31 0.01 1 1133 106 106 GLU HB2 H 2.07 0.01 2 1134 106 106 GLU HB3 H 1.96 0.01 2 1135 106 106 GLU HG2 H 2.32 0.01 1 1136 106 106 GLU HG3 H 2.32 0.01 1 1137 106 106 GLU C C 175.85 0.1 1 1138 106 106 GLU CA C 56.36 0.25 1 1139 106 106 GLU CB C 31.38 0.25 1 1140 106 106 GLU CG C 35.89 0.25 1 1141 106 106 GLU N N 129.22 0.1 1 1142 107 107 GLY H H 8.45 0.01 1 1143 107 107 GLY HA2 H 3.94 0.01 1 1144 107 107 GLY HA3 H 3.94 0.01 1 1145 107 107 GLY C C 173.42 0.1 1 1146 107 107 GLY CA C 45.09 0.25 1 1147 107 107 GLY N N 110.52 0.1 1 1148 108 108 SER H H 7.98 0.01 1 1149 108 108 SER HA H 4.24 0.01 1 1150 108 108 SER HB2 H 3.72 0.01 2 1151 108 108 SER HB3 H 3.68 0.01 2 1152 108 108 SER C C 174.34 0.1 1 1153 108 108 SER CA C 57.94 0.25 1 1154 108 108 SER CB C 64.16 0.25 1 1155 108 108 SER N N 114.98 0.1 1 1156 109 109 SER H H 8.38 0.01 1 1157 109 109 SER HA H 4.41 0.01 1 1158 109 109 SER HB2 H 3.87 0.01 2 1159 109 109 SER HB3 H 3.82 0.01 2 1160 109 109 SER C C 174.51 0.1 1 1161 109 109 SER CA C 58.48 0.25 1 1162 109 109 SER CB C 63.76 0.25 1 1163 109 109 SER N N 118.50 0.1 1 1164 110 110 ILE H H 8.03 0.01 1 1165 110 110 ILE HA H 4.18 0.01 1 1166 110 110 ILE HB H 1.84 0.01 1 1167 110 110 ILE HG12 H 1.43 0.01 2 1168 110 110 ILE HG13 H 1.16 0.01 2 1169 110 110 ILE HG2 H 0.88 0.01 1 1170 110 110 ILE HD1 H 0.83 0.01 1 1171 110 110 ILE C C 176.7 0.1 1 1172 110 110 ILE CA C 61.61 0.25 1 1173 110 110 ILE CB C 38.76 0.25 1 1174 110 110 ILE CG1 C 27.31 0.25 1 1175 110 110 ILE CG2 C 17.47 0.25 1 1176 110 110 ILE CD1 C 13.0 0.25 1 1177 110 110 ILE N N 122.45 0.1 1 1178 111 111 GLY H H 8.39 0.01 1 1179 111 111 GLY HA2 H 3.91 0.01 1 1180 111 111 GLY HA3 H 3.91 0.01 1 1181 111 111 GLY C C 173.13 0.1 1 1182 111 111 GLY CA C 45.57 0.25 1 1183 111 111 GLY N N 113.87 0.1 1 1184 112 112 LYS H H 7.74 0.01 1 1185 112 112 LYS HA H 4.17 0.01 1 1186 112 112 LYS HB2 H 1.80 0.01 1 1187 112 112 LYS HB3 H 1.67 0.01 1 1188 112 112 LYS HG2 H 1.33 0.01 1 1189 112 112 LYS HG3 H 1.33 0.01 1 1190 112 112 LYS HD2 H 1.63 0.01 1 1191 112 112 LYS HD3 H 1.63 0.01 1 1192 112 112 LYS HE2 H 2.95 0.01 1 1193 112 112 LYS HE3 H 2.95 0.01 1 1194 112 112 LYS CA C 57.55 0.25 1 1195 112 112 LYS CB C 33.91 0.25 1 1196 112 112 LYS CG C 24.9 0.25 1 1197 112 112 LYS CD C 29.4 0.25 1 1198 112 112 LYS CE C 42.4 0.25 1 1199 112 112 LYS N N 126.58 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 199 888 '203,894' '292,1107' '297,1112' '1091,1092' '1097,1100' stop_ save_