data_27925 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of capsid protrusion domain of dragon grouper nervous necrosis virus ; _BMRB_accession_number 27925 _BMRB_flat_file_name bmr27925.str _Entry_type original _Submission_date 2019-05-26 _Accession_date 2019-05-26 _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 Sterbova Petra . . 2 Wu Danny . . 3 Lou Yuan-Chao . . 4 Tzou Der-Lii . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 711 "13C chemical shifts" 552 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2020-02-11 original author 'original release' stop_ _Original_release_date 2019-05-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N resonance assignments of the capsid protrusion domain of dragon grouper nervous necrosis virus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31848940 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sterbova Petra . . 2 Wu Danny . . 3 Lou Yuan-Chao . . 4 Wang Chun-Hsiung . . 5 Chang Wei-Hau . . 6 Tzou Der-Lii . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 63 _Page_last 66 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protrusio domain monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Protrusio domain monomer' $Protrusion_domain 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_Protrusion_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Protrusion_domain _Molecular_mass 13809.3 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; TPEETTAPIMTQGSLYNDSL STNDFKSILLGSTPLDIAPD GAVFQLDRPLSIDYSLGTGD VDRAVYWHLKKFAGNAGTPA GWFRWGIWDNFNKTFTDGVA YYSDEQPRQILLPVGTVCTR VDSEN ; loop_ _Residue_seq_code _Residue_label 1 THR 2 PRO 3 GLU 4 GLU 5 THR 6 THR 7 ALA 8 PRO 9 ILE 10 MET 11 THR 12 GLN 13 GLY 14 SER 15 LEU 16 TYR 17 ASN 18 ASP 19 SER 20 LEU 21 SER 22 THR 23 ASN 24 ASP 25 PHE 26 LYS 27 SER 28 ILE 29 LEU 30 LEU 31 GLY 32 SER 33 THR 34 PRO 35 LEU 36 ASP 37 ILE 38 ALA 39 PRO 40 ASP 41 GLY 42 ALA 43 VAL 44 PHE 45 GLN 46 LEU 47 ASP 48 ARG 49 PRO 50 LEU 51 SER 52 ILE 53 ASP 54 TYR 55 SER 56 LEU 57 GLY 58 THR 59 GLY 60 ASP 61 VAL 62 ASP 63 ARG 64 ALA 65 VAL 66 TYR 67 TRP 68 HIS 69 LEU 70 LYS 71 LYS 72 PHE 73 ALA 74 GLY 75 ASN 76 ALA 77 GLY 78 THR 79 PRO 80 ALA 81 GLY 82 TRP 83 PHE 84 ARG 85 TRP 86 GLY 87 ILE 88 TRP 89 ASP 90 ASN 91 PHE 92 ASN 93 LYS 94 THR 95 PHE 96 THR 97 ASP 98 GLY 99 VAL 100 ALA 101 TYR 102 TYR 103 SER 104 ASP 105 GLU 106 GLN 107 PRO 108 ARG 109 GLN 110 ILE 111 LEU 112 LEU 113 PRO 114 VAL 115 GLY 116 THR 117 VAL 118 CYS 119 THR 120 ARG 121 VAL 122 ASP 123 SER 124 GLU 125 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q9E6H7 'Coat protein' . . . . . 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 $Protrusion_domain 'Dragon grouper nervous necrosis virus' 292633 virus . betanodavirus . 'coat protein [Dragon grouper nervous necrosis virus]' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Protrusion_domain 'recombinant technology' . Escherichia coli 'B strain' 'BL21 (DE3)' pETDuet stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protrusion_domain 1.2 mM '[U15N; U13C]' HEPES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 7.0 . 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 HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' 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 'Protrusio domain 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 PRO HA H 4.4750 0.01 1 2 2 2 PRO HB2 H 2.3690 0.01 2 3 2 2 PRO HB3 H 1.9390 0.01 2 4 2 2 PRO HG2 H 2.0910 0.01 2 5 2 2 PRO HG3 H 1.9940 0.01 2 6 2 2 PRO HD2 H 3.8070 0.01 2 7 2 2 PRO HD3 H 3.7260 0.01 2 8 2 2 PRO C C 175.8950 0.15 1 9 2 2 PRO CA C 63.7900 0.15 1 10 2 2 PRO CB C 32.1000 0.15 1 11 2 2 PRO CG C 27.5900 0.15 1 12 2 2 PRO CD C 51.0800 0.15 1 13 3 3 GLU H H 8.6290 0.01 1 14 3 3 GLU HA H 4.2440 0.01 1 15 3 3 GLU HB2 H 1.9610 0.01 2 16 3 3 GLU HB3 H 2.0500 0.01 2 17 3 3 GLU HG2 H 2.2450 0.01 2 18 3 3 GLU HG3 H 2.3040 0.01 2 19 3 3 GLU C C 175.7700 0.15 1 20 3 3 GLU CA C 57.0600 0.15 1 21 3 3 GLU CB C 29.9200 0.15 1 22 3 3 GLU CG C 36.4000 0.15 1 23 3 3 GLU N N 120.7100 0.1 1 24 4 4 GLU H H 8.3370 0.01 1 25 4 4 GLU HA H 4.3650 0.01 1 26 4 4 GLU HB2 H 2.0920 0.01 2 27 4 4 GLU HB3 H 1.9910 0.01 2 28 4 4 GLU HG2 H 2.2500 0.01 2 29 4 4 GLU HG3 H 2.3020 0.01 2 30 4 4 GLU C C 175.7700 0.15 1 31 4 4 GLU CA C 56.8600 0.15 1 32 4 4 GLU CB C 30.3000 0.15 1 33 4 4 GLU CG C 36.4900 0.15 1 34 4 4 GLU N N 121.6400 0.1 1 35 5 5 THR H H 8.2590 0.01 1 36 5 5 THR HA H 4.4140 0.01 1 37 5 5 THR HB H 4.2450 0.01 1 38 5 5 THR HG2 H 1.2260 0.01 1 39 5 5 THR C C 173.7400 0.15 1 40 5 5 THR CA C 62.2300 0.15 1 41 5 5 THR CB C 69.9000 0.15 1 42 5 5 THR CG2 C 21.7000 0.15 1 43 5 5 THR N N 115.6200 0.1 1 44 6 6 THR H H 8.1860 0.01 1 45 6 6 THR HA H 4.3500 0.01 1 46 6 6 THR HB H 4.2450 0.01 1 47 6 6 THR HG2 H 1.2260 0.01 1 48 6 6 THR C C 172.7170 0.15 1 49 6 6 THR CA C 61.9800 0.15 1 50 6 6 THR CB C 69.9000 0.15 1 51 6 6 THR CG2 C 21.7000 0.15 1 52 6 6 THR N N 116.8500 0.1 1 53 7 7 ALA H H 8.2400 0.01 1 54 7 7 ALA HA H 4.6500 0.01 1 55 7 7 ALA HB H 1.3980 0.01 1 56 7 7 ALA C C 174.2670 0.15 1 57 7 7 ALA CA C 50.6000 0.15 1 58 7 7 ALA CB C 18.3000 0.15 1 59 7 7 ALA N N 128.4400 0.1 1 60 8 8 PRO HA H 4.5040 0.01 1 61 8 8 PRO HB2 H 2.2610 0.01 2 62 8 8 PRO HB3 H 1.7650 0.01 2 63 8 8 PRO HG2 H 2.0220 0.01 2 64 8 8 PRO HG3 H 1.8280 0.01 2 65 8 8 PRO HD2 H 3.8410 0.01 2 66 8 8 PRO HD3 H 3.6470 0.01 2 67 8 8 PRO C C 175.3650 0.15 1 68 8 8 PRO CA C 62.8900 0.15 1 69 8 8 PRO CB C 32.7200 0.15 1 70 8 8 PRO CG C 27.4000 0.15 1 71 8 8 PRO CD C 50.5000 0.15 1 72 9 9 ILE H H 8.7420 0.01 1 73 9 9 ILE HA H 3.9560 0.01 1 74 9 9 ILE HB H 2.0160 0.01 1 75 9 9 ILE HG12 H 1.2080 0.01 2 76 9 9 ILE HG13 H 1.4650 0.01 2 77 9 9 ILE HG2 H 0.6240 0.01 1 78 9 9 ILE HD1 H 0.8790 0.01 1 79 9 9 ILE C C 173.5080 0.15 1 80 9 9 ILE CA C 61.8600 0.15 1 81 9 9 ILE CB C 39.2900 0.15 1 82 9 9 ILE CG1 C 27.1000 0.15 1 83 9 9 ILE CG2 C 18.1200 0.15 1 84 9 9 ILE CD1 C 14.3700 0.15 1 85 9 9 ILE N N 123.8500 0.1 1 86 10 10 MET H H 8.0620 0.01 1 87 10 10 MET HA H 5.5200 0.01 1 88 10 10 MET HB2 H 1.7800 0.01 2 89 10 10 MET HB3 H 1.8300 0.01 2 90 10 10 MET HG2 H 2.3700 0.01 2 91 10 10 MET HG3 H 2.4500 0.01 2 92 10 10 MET HE H 1.9390 0.01 1 93 10 10 MET C C 176.2590 0.15 1 94 10 10 MET CA C 53.4000 0.15 1 95 10 10 MET CB C 32.6000 0.15 1 96 10 10 MET CG C 32.6000 0.15 1 97 10 10 MET N N 124.7800 0.1 1 98 11 11 THR H H 9.3930 0.01 1 99 11 11 THR HA H 4.6680 0.01 1 100 11 11 THR HB H 4.0410 0.01 1 101 11 11 THR HG2 H 1.1170 0.01 1 102 11 11 THR C C 174.8450 0.15 1 103 11 11 THR CA C 62.8900 0.15 1 104 11 11 THR CB C 69.1200 0.15 1 105 11 11 THR CG2 C 22.7000 0.15 1 106 11 11 THR N N 115.6600 0.1 1 107 12 12 GLN H H 8.4620 0.01 1 108 12 12 GLN HA H 4.6020 0.01 1 109 12 12 GLN HB2 H 2.0150 0.01 2 110 12 12 GLN HB3 H 2.0150 0.01 2 111 12 12 GLN HG2 H 2.4680 0.01 2 112 12 12 GLN HG3 H 2.4680 0.01 2 113 12 12 GLN HE21 H 6.9460 0.01 2 114 12 12 GLN HE22 H 7.3320 0.01 2 115 12 12 GLN C C 173.2970 0.15 1 116 12 12 GLN CA C 55.4900 0.15 1 117 12 12 GLN CB C 30.7400 0.15 1 118 12 12 GLN CG C 34.3500 0.15 1 119 12 12 GLN N N 118.8100 0.1 1 120 12 12 GLN NE2 N 112.3530 0.1 1 121 13 13 GLY H H 7.4170 0.01 1 122 13 13 GLY HA2 H 3.6490 0.01 2 123 13 13 GLY HA3 H 4.4380 0.01 2 124 13 13 GLY C C 170.8230 0.15 1 125 13 13 GLY CA C 43.9500 0.15 1 126 13 13 GLY N N 109.7000 0.1 1 127 14 14 SER H H 8.5930 0.01 1 128 14 14 SER HA H 4.5950 0.01 1 129 14 14 SER HB2 H 3.9390 0.01 2 130 14 14 SER HB3 H 3.9390 0.01 2 131 14 14 SER C C 171.0100 0.15 1 132 14 14 SER CA C 59.1900 0.15 1 133 14 14 SER CB C 61.9500 0.15 1 134 14 14 SER N N 119.0800 0.1 1 135 15 15 LEU HA H 4.5220 0.01 1 136 15 15 LEU HB2 H 1.4950 0.01 2 137 15 15 LEU HB3 H 0.8350 0.01 2 138 15 15 LEU HG H 0.8470 0.01 1 139 15 15 LEU HD1 H 0.3220 0.01 2 140 15 15 LEU HD2 H -0.1500 0.01 2 141 15 15 LEU C C 174.3500 0.15 1 142 15 15 LEU CA C 53.1200 0.15 1 143 15 15 LEU CB C 44.3200 0.15 1 144 15 15 LEU CG C 26.5900 0.15 1 145 15 15 LEU CD1 C 23.0500 0.15 2 146 15 15 LEU CD2 C 25.1200 0.15 2 147 16 16 TYR H H 9.2010 0.01 1 148 16 16 TYR HA H 4.9870 0.01 1 149 16 16 TYR HB2 H 2.9980 0.01 2 150 16 16 TYR HB3 H 2.9480 0.01 2 151 16 16 TYR HD1 H 6.8600 0.01 3 152 16 16 TYR HD2 H 6.8600 0.01 3 153 16 16 TYR HE1 H 6.6580 0.01 3 154 16 16 TYR HE2 H 6.6580 0.01 3 155 16 16 TYR C C 175.5220 0.15 1 156 16 16 TYR CA C 57.3700 0.15 1 157 16 16 TYR CB C 41.1400 0.15 1 158 16 16 TYR CD1 C 133.1800 0.15 3 159 16 16 TYR CD2 C 133.1800 0.15 3 160 16 16 TYR CE1 C 118.4500 0.15 3 161 16 16 TYR CE2 C 118.4500 0.15 3 162 16 16 TYR N N 127.9700 0.1 1 163 17 17 ASN H H 9.0040 0.01 1 164 17 17 ASN HA H 3.9860 0.01 1 165 17 17 ASN HB2 H 2.5900 0.01 2 166 17 17 ASN HB3 H 3.3950 0.01 2 167 17 17 ASN HD21 H 7.3980 0.01 2 168 17 17 ASN HD22 H 8.1930 0.01 2 169 17 17 ASN C C 174.4980 0.15 1 170 17 17 ASN CA C 55.7800 0.15 1 171 17 17 ASN CB C 35.7000 0.15 1 172 17 17 ASN N N 120.0800 0.1 1 173 17 17 ASN ND2 N 114.5260 0.1 1 174 18 18 ASP H H 7.9300 0.01 1 175 18 18 ASP HA H 4.6850 0.01 1 176 18 18 ASP HB2 H 2.6810 0.01 2 177 18 18 ASP HB3 H 3.0310 0.01 2 178 18 18 ASP C C 176.2490 0.15 1 179 18 18 ASP CA C 54.5300 0.15 1 180 18 18 ASP CB C 39.3100 0.15 1 181 18 18 ASP N N 117.3800 0.1 1 182 19 19 SER H H 7.7730 0.01 1 183 19 19 SER HA H 4.7170 0.01 1 184 19 19 SER HB2 H 4.0500 0.01 2 185 19 19 SER HB3 H 4.2640 0.01 2 186 19 19 SER HG H 4.4590 0.01 1 187 19 19 SER C C 172.6320 0.15 1 188 19 19 SER CA C 59.0800 0.15 1 189 19 19 SER CB C 64.5500 0.15 1 190 19 19 SER N N 114.6500 0.1 1 191 20 20 LEU H H 7.3240 0.01 1 192 20 20 LEU HA H 4.4680 0.01 1 193 20 20 LEU HB2 H 1.9900 0.01 1 194 20 20 LEU HB3 H 1.6300 0.01 2 195 20 20 LEU HG H 1.5980 0.01 1 196 20 20 LEU HD1 H 0.3320 0.01 2 197 20 20 LEU HD2 H -0.0010 0.01 1 198 20 20 LEU C C 178.3280 0.15 1 199 20 20 LEU CA C 56.6000 0.15 1 200 20 20 LEU CB C 42.2500 0.15 1 201 20 20 LEU CG C 28.1600 0.15 1 202 20 20 LEU CD1 C 24.1500 0.15 2 203 20 20 LEU CD2 C 24.3100 0.15 2 204 20 20 LEU N N 121.3900 0.1 1 205 21 21 SER H H 8.9610 0.01 1 206 21 21 SER HA H 5.0140 0.01 1 207 21 21 SER HB2 H 4.3390 0.01 2 208 21 21 SER HB3 H 4.3020 0.01 2 209 21 21 SER C C 172.1530 0.15 1 210 21 21 SER CA C 57.1400 0.15 1 211 21 21 SER CB C 63.9000 0.15 1 212 21 21 SER N N 119.1400 0.1 1 213 22 22 THR H H 7.9500 0.01 1 214 22 22 THR HA H 4.5950 0.01 1 215 22 22 THR HB H 4.1590 0.01 1 216 22 22 THR HG2 H 1.4530 0.01 1 217 22 22 THR C C 174.5970 0.15 1 218 22 22 THR CA C 66.4000 0.15 1 219 22 22 THR CB C 69.4000 0.15 1 220 22 22 THR CG2 C 22.9000 0.15 1 221 22 22 THR N N 110.8500 0.1 1 222 23 23 ASN H H 8.3740 0.01 1 223 23 23 ASN HA H 4.8930 0.01 1 224 23 23 ASN HB2 H 1.9430 0.01 2 225 23 23 ASN HB3 H 2.5050 0.01 2 226 23 23 ASN HD21 H 6.4210 0.01 2 227 23 23 ASN HD22 H 7.9770 0.01 2 228 23 23 ASN C C 171.7620 0.15 1 229 23 23 ASN CA C 53.4000 0.15 1 230 23 23 ASN CB C 42.0000 0.15 1 231 23 23 ASN N N 112.9500 0.1 1 232 23 23 ASN ND2 N 110.2030 0.1 1 233 24 24 ASP H H 7.5050 0.01 1 234 24 24 ASP HA H 4.7790 0.01 1 235 24 24 ASP HB2 H 2.2080 0.01 2 236 24 24 ASP HB3 H 2.5020 0.01 2 237 24 24 ASP C C 173.1950 0.15 1 238 24 24 ASP CA C 52.8300 0.15 1 239 24 24 ASP CB C 44.3400 0.15 1 240 24 24 ASP N N 116.7100 0.1 1 241 25 25 PHE H H 8.2560 0.01 1 242 25 25 PHE HA H 5.5010 0.01 1 243 25 25 PHE HB2 H 3.2590 0.01 2 244 25 25 PHE HB3 H 3.4630 0.01 2 245 25 25 PHE HD1 H 7.4470 0.01 3 246 25 25 PHE HD2 H 7.4470 0.01 3 247 25 25 PHE HE1 H 7.1380 0.01 3 248 25 25 PHE HE2 H 7.1380 0.01 3 249 25 25 PHE HZ H 6.9960 0.01 1 250 25 25 PHE C C 173.3820 0.15 1 251 25 25 PHE CA C 56.8300 0.15 1 252 25 25 PHE CB C 42.1400 0.15 1 253 25 25 PHE CD1 C 134.0000 0.15 3 254 25 25 PHE CD2 C 134.0000 0.15 3 255 25 25 PHE CE1 C 129.7700 0.15 3 256 25 25 PHE CE2 C 129.7700 0.15 3 257 25 25 PHE CZ C 130.7800 0.15 1 258 25 25 PHE N N 108.3800 0.1 1 259 26 26 LYS H H 8.8320 0.01 1 260 26 26 LYS HA H 4.1370 0.01 1 261 26 26 LYS HB2 H 1.7360 0.01 2 262 26 26 LYS HB3 H 1.7360 0.01 2 263 26 26 LYS HG2 H 1.3080 0.01 2 264 26 26 LYS HG3 H 1.3080 0.01 2 265 26 26 LYS HD2 H 1.6580 0.01 2 266 26 26 LYS HD3 H 1.6580 0.01 2 267 26 26 LYS HE2 H 3.0610 0.01 2 268 26 26 LYS HE3 H 3.0610 0.01 2 269 26 26 LYS C C 175.1280 0.15 1 270 26 26 LYS CA C 58.4110 0.15 1 271 26 26 LYS CB C 33.2100 0.15 1 272 26 26 LYS CG C 21.7650 0.15 1 273 26 26 LYS CD C 27.8700 0.15 1 274 26 26 LYS CE C 43.0000 0.15 1 275 26 26 LYS N N 121.3000 0.1 1 276 27 27 SER H H 8.2090 0.01 1 277 27 27 SER HA H 4.0590 0.01 1 278 27 27 SER HB2 H 2.9860 0.01 2 279 27 27 SER HB3 H 3.4560 0.01 2 280 27 27 SER C C 177.4330 0.15 1 281 27 27 SER CA C 62.0900 0.15 1 282 27 27 SER CB C 64.2500 0.15 1 283 27 27 SER N N 117.7900 0.1 1 284 28 28 ILE H H 8.5980 0.01 1 285 28 28 ILE HA H 4.4700 0.01 1 286 28 28 ILE HB H 1.8740 0.01 1 287 28 28 ILE HG12 H 1.5090 0.01 2 288 28 28 ILE HG13 H 1.2210 0.01 2 289 28 28 ILE HG2 H 0.9440 0.01 1 290 28 28 ILE HD1 H 0.8880 0.01 1 291 28 28 ILE C C 177.0200 0.15 1 292 28 28 ILE CA C 63.3400 0.15 1 293 28 28 ILE CB C 38.5000 0.15 1 294 28 28 ILE CG1 C 27.3500 0.15 1 295 28 28 ILE CG2 C 17.6200 0.15 1 296 28 28 ILE CD1 C 14.1500 0.15 1 297 28 28 ILE N N 114.6800 0.1 1 298 29 29 LEU H H 7.4150 0.01 1 299 29 29 LEU HA H 4.0550 0.01 1 300 29 29 LEU HB2 H 1.5970 0.01 2 301 29 29 LEU HB3 H 1.5970 0.01 2 302 29 29 LEU HG H 1.3950 0.01 1 303 29 29 LEU HD1 H 0.8710 0.01 2 304 29 29 LEU HD2 H 0.8710 0.01 2 305 29 29 LEU C C 177.2320 0.15 1 306 29 29 LEU CA C 56.8900 0.15 1 307 29 29 LEU CB C 42.2600 0.15 1 308 29 29 LEU CG C 27.0800 0.15 1 309 29 29 LEU CD1 C 25.5000 0.15 2 310 29 29 LEU CD2 C 25.5000 0.15 2 311 29 29 LEU N N 122.0700 0.1 1 312 30 30 LEU H H 7.9820 0.01 1 313 30 30 LEU HA H 4.3740 0.01 1 314 30 30 LEU HB2 H 1.4170 0.01 2 315 30 30 LEU HB3 H 2.1960 0.01 2 316 30 30 LEU HG H 1.8850 0.01 1 317 30 30 LEU HD1 H 0.7110 0.01 2 318 30 30 LEU HD2 H 0.7110 0.01 2 319 30 30 LEU C C 177.3380 0.15 1 320 30 30 LEU CA C 55.0100 0.15 1 321 30 30 LEU CB C 40.1500 0.15 1 322 30 30 LEU CG C 27.5900 0.15 1 323 30 30 LEU CD1 C 22.3300 0.15 2 324 30 30 LEU CD2 C 22.3300 0.15 2 325 30 30 LEU N N 112.4000 0.1 1 326 31 31 GLY H H 7.7340 0.01 1 327 31 31 GLY HA2 H 3.5560 0.01 2 328 31 31 GLY HA3 H 3.9050 0.01 2 329 31 31 GLY C C 171.4780 0.15 1 330 31 31 GLY CA C 47.5100 0.15 1 331 31 31 GLY N N 107.1400 0.1 1 332 32 32 SER H H 9.4160 0.01 1 333 32 32 SER HA H 4.8220 0.01 1 334 32 32 SER HB2 H 3.3750 0.01 2 335 32 32 SER HB3 H 3.6850 0.01 2 336 32 32 SER C C 173.9040 0.15 1 337 32 32 SER CA C 55.4300 0.15 1 338 32 32 SER CB C 64.2000 0.15 1 339 32 32 SER N N 116.4900 0.1 1 340 33 33 THR H H 9.3300 0.01 1 341 33 33 THR HA H 4.2900 0.01 1 342 33 33 THR HB H 4.1900 0.01 1 343 33 33 THR HG2 H 1.3700 0.01 1 344 33 33 THR C C 172.2460 0.15 1 345 33 33 THR CA C 60.2000 0.15 1 346 33 33 THR CB C 68.6000 0.15 1 347 33 33 THR CG2 C 21.7000 0.15 1 348 33 33 THR N N 128.1700 0.1 1 349 34 34 PRO HA H 4.1110 0.01 1 350 34 34 PRO HB2 H 2.3000 0.01 2 351 34 34 PRO HB3 H 1.5290 0.01 2 352 34 34 PRO HG2 H 2.0840 0.01 2 353 34 34 PRO HG3 H 1.9420 0.01 2 354 34 34 PRO HD2 H 3.8040 0.01 2 355 34 34 PRO HD3 H 3.7280 0.01 2 356 34 34 PRO C C 177.8990 0.15 1 357 34 34 PRO CA C 66.2500 0.15 1 358 34 34 PRO CB C 31.8000 0.15 1 359 34 34 PRO CG C 28.0000 0.15 1 360 34 34 PRO CD C 51.0100 0.15 1 361 35 35 LEU H H 6.9890 0.01 1 362 35 35 LEU HA H 3.9530 0.01 1 363 35 35 LEU HB2 H 1.4260 0.01 2 364 35 35 LEU HB3 H 2.1630 0.01 2 365 35 35 LEU HG H 1.4660 0.01 1 366 35 35 LEU HD1 H 0.5720 0.01 2 367 35 35 LEU HD2 H -0.2700 0.01 2 368 35 35 LEU C C 178.3450 0.15 1 369 35 35 LEU CA C 57.1500 0.15 1 370 35 35 LEU CB C 39.5800 0.15 1 371 35 35 LEU CG C 25.8800 0.15 1 372 35 35 LEU CD1 C 26.3800 0.15 2 373 35 35 LEU CD2 C 20.6200 0.15 2 374 35 35 LEU N N 114.5700 0.1 1 375 36 36 ASP H H 8.1320 0.01 1 376 36 36 ASP HA H 4.3140 0.01 1 377 36 36 ASP HB2 H 2.4640 0.01 2 378 36 36 ASP HB3 H 3.0200 0.01 2 379 36 36 ASP C C 178.2460 0.15 1 380 36 36 ASP CA C 57.6900 0.15 1 381 36 36 ASP CB C 40.4700 0.15 1 382 36 36 ASP N N 123.4700 0.1 1 383 37 37 ILE H H 8.0470 0.01 1 384 37 37 ILE HA H 4.3210 0.01 1 385 37 37 ILE HB H 2.1000 0.01 1 386 37 37 ILE HG12 H 1.1790 0.01 2 387 37 37 ILE HG13 H 1.2270 0.01 2 388 37 37 ILE HG2 H 0.8730 0.01 1 389 37 37 ILE HD1 H 0.7800 0.01 1 390 37 37 ILE C C 175.0620 0.15 1 391 37 37 ILE CA C 60.9500 0.15 1 392 37 37 ILE CB C 37.9900 0.15 1 393 37 37 ILE CG1 C 25.8800 0.15 1 394 37 37 ILE CG2 C 17.0500 0.15 1 395 37 37 ILE CD1 C 13.9400 0.15 1 396 37 37 ILE N N 111.2400 0.1 1 397 38 38 ALA H H 7.1660 0.01 1 398 38 38 ALA HA H 4.4570 0.01 1 399 38 38 ALA HB H 1.5930 0.01 1 400 38 38 ALA C C 173.5860 0.15 1 401 38 38 ALA CA C 50.8000 0.15 1 402 38 38 ALA CB C 16.8000 0.15 1 403 38 38 ALA N N 127.3800 0.1 1 404 39 39 PRO HA H 4.3550 0.01 1 405 39 39 PRO HB2 H 2.2580 0.01 2 406 39 39 PRO HB3 H 1.9410 0.01 2 407 39 39 PRO HG2 H 2.0760 0.01 2 408 39 39 PRO HG3 H 1.9920 0.01 2 409 39 39 PRO HD2 H 3.6450 0.01 2 410 39 39 PRO HD3 H 3.5400 0.01 2 411 39 39 PRO C C 174.3000 0.15 1 412 39 39 PRO CA C 62.1600 0.15 1 413 39 39 PRO CB C 32.6600 0.15 1 414 39 39 PRO CG C 30.5100 0.15 1 415 39 39 PRO CD C 50.4400 0.15 1 416 40 40 ASP H H 8.1960 0.01 1 417 40 40 ASP HA H 3.7690 0.01 1 418 40 40 ASP HB2 H 2.4710 0.01 2 419 40 40 ASP HB3 H 2.5700 0.01 2 420 40 40 ASP C C 175.8930 0.15 1 421 40 40 ASP CA C 56.3300 0.15 1 422 40 40 ASP CB C 42.5500 0.15 1 423 40 40 ASP N N 117.1000 0.1 1 424 41 41 GLY H H 8.4980 0.01 1 425 41 41 GLY HA2 H 3.0530 0.01 2 426 41 41 GLY HA3 H 4.0980 0.01 2 427 41 41 GLY C C 171.8140 0.15 1 428 41 41 GLY CA C 45.0400 0.15 1 429 41 41 GLY N N 115.0900 0.1 1 430 42 42 ALA H H 7.6510 0.01 1 431 42 42 ALA HA H 4.0580 0.01 1 432 42 42 ALA HB H 1.1390 0.01 1 433 42 42 ALA C C 174.3990 0.15 1 434 42 42 ALA CA C 52.7500 0.15 1 435 42 42 ALA CB C 19.2000 0.15 1 436 42 42 ALA N N 122.3600 0.1 1 437 43 43 VAL H H 8.1710 0.01 1 438 43 43 VAL HA H 4.9120 0.01 1 439 43 43 VAL HB H 2.0500 0.01 1 440 43 43 VAL HG1 H 0.5620 0.01 2 441 43 43 VAL HG2 H 0.6010 0.01 2 442 43 43 VAL C C 173.8380 0.15 1 443 43 43 VAL CA C 60.3900 0.15 1 444 43 43 VAL CB C 33.0000 0.15 1 445 43 43 VAL CG1 C 18.0000 0.15 2 446 43 43 VAL CG2 C 20.7900 0.15 2 447 43 43 VAL N N 121.6600 0.1 1 448 44 44 PHE H H 9.5320 0.01 1 449 44 44 PHE HA H 5.1360 0.01 1 450 44 44 PHE HB2 H 2.5240 0.01 2 451 44 44 PHE HB3 H 2.5240 0.01 2 452 44 44 PHE HD1 H 6.8420 0.01 3 453 44 44 PHE HD2 H 6.8420 0.01 3 454 44 44 PHE HE1 H 7.1390 0.01 3 455 44 44 PHE HE2 H 7.1390 0.01 3 456 44 44 PHE HZ H 7.3020 0.01 1 457 44 44 PHE C C 173.5110 0.15 1 458 44 44 PHE CA C 56.5000 0.15 1 459 44 44 PHE CB C 42.4000 0.15 1 460 44 44 PHE CD1 C 131.2300 0.15 3 461 44 44 PHE CD2 C 131.2300 0.15 3 462 44 44 PHE CE1 C 130.0900 0.15 3 463 44 44 PHE CE2 C 130.0900 0.15 3 464 44 44 PHE CZ C 130.1300 0.15 1 465 44 44 PHE N N 123.7830 0.1 1 466 45 45 GLN H H 9.7930 0.01 1 467 45 45 GLN HA H 5.2020 0.01 1 468 45 45 GLN HB2 H 2.1080 0.01 2 469 45 45 GLN HB3 H 2.1080 0.01 2 470 45 45 GLN HG2 H 2.2860 0.01 2 471 45 45 GLN HG3 H 2.2860 0.01 1 472 45 45 GLN HE21 H 6.9560 0.01 2 473 45 45 GLN HE22 H 7.3740 0.01 2 474 45 45 GLN C C 174.0650 0.15 1 475 45 45 GLN CA C 54.2900 0.15 1 476 45 45 GLN CB C 33.4000 0.15 1 477 45 45 GLN CG C 34.2900 0.15 1 478 45 45 GLN N N 123.0970 0.1 1 479 45 45 GLN NE2 N 112.2250 0.1 1 480 46 46 LEU H H 9.0340 0.01 1 481 46 46 LEU HA H 5.3580 0.01 1 482 46 46 LEU HB2 H 1.7900 0.01 2 483 46 46 LEU HB3 H 2.0320 0.01 2 484 46 46 LEU HG H 1.6130 0.01 1 485 46 46 LEU HD1 H 0.8630 0.01 2 486 46 46 LEU HD2 H 0.7620 0.01 2 487 46 46 LEU C C 176.7930 0.15 1 488 46 46 LEU CA C 53.6600 0.15 1 489 46 46 LEU CB C 45.8000 0.15 1 490 46 46 LEU CG C 27.8000 0.15 1 491 46 46 LEU CD1 C 25.3900 0.15 2 492 46 46 LEU CD2 C 25.3900 0.15 2 493 46 46 LEU N N 127.8800 0.1 1 494 47 47 ASP H H 8.4980 0.01 1 495 47 47 ASP HA H 4.8000 0.01 1 496 47 47 ASP HB2 H 2.6660 0.01 2 497 47 47 ASP HB3 H 3.1600 0.01 2 498 47 47 ASP C C 175.0100 0.15 1 499 47 47 ASP CA C 53.6000 0.15 1 500 47 47 ASP CB C 41.0000 0.15 1 501 47 47 ASP N N 117.6500 0.1 1 502 48 48 ARG H H 7.4970 0.01 1 503 48 48 ARG HA H 4.3170 0.01 1 504 48 48 ARG HB2 H 1.8020 0.01 2 505 48 48 ARG HB3 H 1.8020 0.01 2 506 48 48 ARG HG2 H 1.3490 0.01 2 507 48 48 ARG HG3 H 1.3490 0.01 2 508 48 48 ARG HD2 H 3.0570 0.01 2 509 48 48 ARG HD3 H 3.0570 0.01 2 510 48 48 ARG HE H 7.4590 0.01 1 511 48 48 ARG C C 179.6850 0.15 1 512 48 48 ARG CA C 52.7800 0.15 1 513 48 48 ARG CB C 30.3900 0.15 1 514 48 48 ARG CG C 26.9600 0.15 1 515 48 48 ARG CD C 43.0900 0.15 1 516 48 48 ARG N N 120.6500 0.1 1 517 49 49 PRO HA H 4.4960 0.01 1 518 49 49 PRO HB2 H 2.1330 0.01 2 519 49 49 PRO HB3 H 1.9020 0.01 2 520 49 49 PRO HG2 H 2.0050 0.01 2 521 49 49 PRO HG3 H 1.8040 0.01 2 522 49 49 PRO HD2 H 3.8500 0.01 2 523 49 49 PRO HD3 H 3.6380 0.01 2 524 49 49 PRO C C 175.3880 0.15 1 525 49 49 PRO CA C 61.1300 0.15 1 526 49 49 PRO CB C 32.6700 0.15 1 527 49 49 PRO CG C 27.6600 0.15 1 528 49 49 PRO CD C 50.5600 0.15 1 529 50 50 LEU H H 8.6130 0.01 1 530 50 50 LEU HA H 4.3120 0.01 1 531 50 50 LEU HB2 H 1.8020 0.01 2 532 50 50 LEU HB3 H 1.8020 0.01 2 533 50 50 LEU HG H 1.1790 0.01 1 534 50 50 LEU HD1 H 0.7610 0.01 2 535 50 50 LEU HD2 H 0.7610 0.01 2 536 50 50 LEU C C 173.5080 0.15 1 537 50 50 LEU CA C 53.3200 0.15 1 538 50 50 LEU CB C 43.5500 0.15 1 539 50 50 LEU CG C 27.1300 0.15 1 540 50 50 LEU CD1 C 22.2200 0.15 2 541 50 50 LEU CD2 C 22.2200 0.15 2 542 50 50 LEU N N 122.7000 0.1 1 543 51 51 SER H H 8.1670 0.01 1 544 51 51 SER HA H 4.9820 0.01 1 545 51 51 SER HB2 H 3.4900 0.01 2 546 51 51 SER HB3 H 3.4900 0.01 2 547 51 51 SER C C 171.8580 0.15 1 548 51 51 SER CA C 57.4800 0.15 1 549 51 51 SER CB C 63.8100 0.15 1 550 51 51 SER N N 122.8400 0.1 1 551 52 52 ILE H H 9.0650 0.01 1 552 52 52 ILE HA H 4.1400 0.01 1 553 52 52 ILE HB H 1.9630 0.01 1 554 52 52 ILE HG12 H -0.0470 0.01 2 555 52 52 ILE HG13 H -0.0470 0.01 2 556 52 52 ILE HG2 H 0.8780 0.01 1 557 52 52 ILE HD1 H -0.5800 0.01 1 558 52 52 ILE C C 174.5570 0.15 1 559 52 52 ILE CA C 57.0000 0.15 1 560 52 52 ILE CB C 39.2400 0.15 1 561 52 52 ILE CG1 C 24.7500 0.15 1 562 52 52 ILE CG2 C 16.5200 0.15 1 563 52 52 ILE CD1 C 7.9200 0.15 1 564 52 52 ILE N N 126.6600 0.1 1 565 53 53 ASP H H 7.7540 0.01 1 566 53 53 ASP HA H 5.4380 0.01 1 567 53 53 ASP HB2 H 2.5720 0.01 2 568 53 53 ASP HB3 H 2.7170 0.01 2 569 53 53 ASP C C 173.8700 0.15 1 570 53 53 ASP CA C 54.4800 0.15 1 571 53 53 ASP CB C 41.8000 0.15 1 572 53 53 ASP N N 129.2800 0.1 1 573 54 54 TYR H H 9.2180 0.01 1 574 54 54 TYR HA H 5.3030 0.01 1 575 54 54 TYR HB2 H 3.2320 0.01 2 576 54 54 TYR HB3 H 3.1060 0.01 2 577 54 54 TYR HD1 H 7.1210 0.01 3 578 54 54 TYR HD2 H 7.1210 0.01 3 579 54 54 TYR HE1 H 6.6010 0.01 3 580 54 54 TYR HE2 H 6.6010 0.01 3 581 54 54 TYR C C 171.7920 0.15 1 582 54 54 TYR CA C 56.1100 0.15 1 583 54 54 TYR CB C 42.3000 0.15 1 584 54 54 TYR CD1 C 134.3800 0.15 3 585 54 54 TYR CD2 C 134.3800 0.15 3 586 54 54 TYR CE1 C 118.2600 0.15 3 587 54 54 TYR CE2 C 118.2600 0.15 3 588 54 54 TYR N N 118.8200 0.1 1 589 55 55 SER H H 8.5020 0.01 1 590 55 55 SER HA H 4.4650 0.01 1 591 55 55 SER HB2 H 3.0930 0.01 2 592 55 55 SER HB3 H 3.2200 0.01 2 593 55 55 SER C C 174.4170 0.15 1 594 55 55 SER CA C 56.8200 0.15 1 595 55 55 SER CB C 64.1200 0.15 1 596 55 55 SER N N 113.0600 0.1 1 597 56 56 LEU H H 8.5170 0.01 1 598 56 56 LEU HA H 4.5380 0.01 1 599 56 56 LEU HB2 H 1.6430 0.01 2 600 56 56 LEU HB3 H 1.7070 0.01 2 601 56 56 LEU HG H 1.4660 0.01 1 602 56 56 LEU HD1 H 0.9240 0.01 2 603 56 56 LEU HD2 H 0.9240 0.01 2 604 56 56 LEU C C 177.4280 0.15 1 605 56 56 LEU CA C 55.0300 0.15 1 606 56 56 LEU CB C 42.9000 0.15 1 607 56 56 LEU CG C 27.5400 0.15 1 608 56 56 LEU CD1 C 23.4600 0.15 2 609 56 56 LEU CD2 C 23.4600 0.15 2 610 56 56 LEU N N 126.2700 0.1 1 611 57 57 GLY HA2 H 3.8970 0.01 2 612 57 57 GLY HA3 H 4.0250 0.01 2 613 57 57 GLY C C 173.5250 0.01 1 614 57 57 GLY CA C 46.0400 0.01 1 615 58 58 THR H H 7.4780 0.01 1 616 58 58 THR HA H 4.4140 0.01 1 617 58 58 THR HB H 4.2920 0.01 1 618 58 58 THR HG2 H 1.1690 0.01 1 619 58 58 THR C C 174.3510 0.15 1 620 58 58 THR CA C 61.4440 0.15 1 621 58 58 THR CB C 69.8830 0.15 1 622 58 58 THR CG2 C 22.3600 0.15 1 623 58 58 THR N N 108.8700 0.1 1 624 59 59 GLY H H 8.2970 0.01 1 625 59 59 GLY HA2 H 3.6110 0.01 2 626 59 59 GLY HA3 H 4.3220 0.01 1 627 59 59 GLY C C 172.6680 0.15 1 628 59 59 GLY CA C 45.1600 0.15 1 629 59 59 GLY N N 111.1300 0.1 1 630 60 60 ASP H H 7.5800 0.01 1 631 60 60 ASP HA H 4.7810 0.01 1 632 60 60 ASP HB2 H 2.3300 0.01 2 633 60 60 ASP HB3 H 2.5980 0.01 2 634 60 60 ASP C C 173.7720 0.15 1 635 60 60 ASP CA C 53.6100 0.15 1 636 60 60 ASP CB C 42.2600 0.15 1 637 60 60 ASP N N 119.7400 0.1 1 638 61 61 VAL H H 8.4180 0.01 1 639 61 61 VAL HA H 4.4770 0.01 1 640 61 61 VAL HB H 1.9010 0.01 1 641 61 61 VAL HG1 H 0.7860 0.01 2 642 61 61 VAL HG2 H 0.8430 0.01 2 643 61 61 VAL C C 173.8750 0.15 1 644 61 61 VAL CA C 61.1000 0.15 1 645 61 61 VAL CB C 34.3000 0.15 1 646 61 61 VAL CG1 C 21.1400 0.15 2 647 61 61 VAL CG2 C 21.5000 0.15 2 648 61 61 VAL N N 120.4600 0.1 1 649 62 62 ASP H H 8.4070 0.01 1 650 62 62 ASP HA H 4.7720 0.01 1 651 62 62 ASP HB2 H 2.1560 0.01 2 652 62 62 ASP HB3 H 2.1140 0.01 2 653 62 62 ASP C C 172.1490 0.15 1 654 62 62 ASP CA C 51.8000 0.15 1 655 62 62 ASP CB C 44.3000 0.15 1 656 62 62 ASP N N 126.7500 0.1 1 657 63 63 ARG H H 8.9610 0.01 1 658 63 63 ARG HA H 5.3800 0.01 1 659 63 63 ARG HB2 H 1.7020 0.01 2 660 63 63 ARG HB3 H 1.6510 0.01 2 661 63 63 ARG HG2 H 1.5450 0.01 2 662 63 63 ARG HG3 H 1.4500 0.01 2 663 63 63 ARG HD2 H 3.0540 0.01 2 664 63 63 ARG HD3 H 3.0540 0.01 2 665 63 63 ARG C C 174.3010 0.15 1 666 63 63 ARG CA C 55.3800 0.15 1 667 63 63 ARG CB C 33.0000 0.15 1 668 63 63 ARG CG C 27.0000 0.15 1 669 63 63 ARG CD C 43.1000 0.15 1 670 63 63 ARG N N 118.8900 0.1 1 671 64 64 ALA H H 9.1570 0.01 1 672 64 64 ALA HA H 4.7350 0.01 1 673 64 64 ALA HB H 1.3050 0.01 1 674 64 64 ALA C C 173.9000 0.15 1 675 64 64 ALA CA C 50.4900 0.15 1 676 64 64 ALA CB C 22.4400 0.15 1 677 64 64 ALA N N 130.3400 0.1 1 678 65 65 VAL H H 7.8090 0.01 1 679 65 65 VAL HA H 4.4720 0.01 1 680 65 65 VAL HB H 1.6210 0.01 1 681 65 65 VAL HG1 H 0.5260 0.01 2 682 65 65 VAL HG2 H 0.7370 0.01 2 683 65 65 VAL C C 173.8230 0.15 1 684 65 65 VAL CA C 60.9500 0.15 1 685 65 65 VAL CB C 33.6400 0.15 1 686 65 65 VAL CG1 C 22.1000 0.15 2 687 65 65 VAL CG2 C 20.5000 0.15 2 688 65 65 VAL N N 117.9500 0.1 1 689 66 66 TYR H H 8.7580 0.01 1 690 66 66 TYR HA H 4.9560 0.01 1 691 66 66 TYR HB2 H 2.8070 0.01 2 692 66 66 TYR HB3 H 2.8070 0.01 2 693 66 66 TYR HD1 H 7.3710 0.01 3 694 66 66 TYR HD2 H 7.3710 0.01 3 695 66 66 TYR HE1 H 8.0400 0.01 3 696 66 66 TYR HE2 H 8.0400 0.01 3 697 66 66 TYR C C 172.9630 0.15 1 698 66 66 TYR CA C 57.5000 0.15 1 699 66 66 TYR CB C 43.1000 0.15 1 700 66 66 TYR CD1 C 130.8600 0.15 3 701 66 66 TYR CD2 C 130.8600 0.15 3 702 66 66 TYR CE1 C 117.0100 0.15 3 703 66 66 TYR CE2 C 117.0100 0.15 3 704 66 66 TYR N N 122.5900 0.1 1 705 67 67 TRP H H 9.8090 0.01 1 706 67 67 TRP HA H 4.7150 0.01 1 707 67 67 TRP HB2 H 2.6690 0.01 2 708 67 67 TRP HB3 H 3.6040 0.01 2 709 67 67 TRP HD1 H 7.2730 0.01 1 710 67 67 TRP HE1 H 10.0890 0.01 1 711 67 67 TRP HE3 H 7.3590 0.01 1 712 67 67 TRP HZ2 H 7.3610 0.01 1 713 67 67 TRP HZ3 H 6.9430 0.01 1 714 67 67 TRP HH2 H 7.0450 0.01 1 715 67 67 TRP C C 172.6830 0.15 1 716 67 67 TRP CA C 56.3000 0.15 1 717 67 67 TRP CB C 30.5700 0.15 1 718 67 67 TRP CD1 C 126.8900 0.15 1 719 67 67 TRP CE3 C 121.0300 0.15 1 720 67 67 TRP CZ2 C 113.7500 0.15 1 721 67 67 TRP CZ3 C 120.8600 0.15 1 722 67 67 TRP CH2 C 123.7400 0.15 1 723 67 67 TRP N N 118.5900 0.1 1 724 67 67 TRP NE1 N 129.3600 0.1 1 725 68 68 HIS H H 7.6460 0.01 1 726 68 68 HIS HA H 6.3470 0.01 1 727 68 68 HIS HB2 H 3.1870 0.01 2 728 68 68 HIS HB3 H 3.3640 0.01 2 729 68 68 HIS HD2 H 6.6640 0.01 1 730 68 68 HIS HE1 H 8.1900 0.01 1 731 68 68 HIS C C 172.7440 0.15 1 732 68 68 HIS CA C 56.6000 0.15 1 733 68 68 HIS CB C 35.8000 0.15 1 734 68 68 HIS CD2 C 116.6300 0.15 1 735 68 68 HIS CE1 C 139.1900 0.15 1 736 68 68 HIS N N 114.6500 0.1 1 737 69 69 LEU H H 9.0510 0.01 1 738 69 69 LEU HA H 5.7610 0.01 1 739 69 69 LEU HB2 H 1.5590 0.01 2 740 69 69 LEU HB3 H 1.5020 0.01 2 741 69 69 LEU HG H 1.1780 0.01 1 742 69 69 LEU HD1 H 0.4070 0.01 2 743 69 69 LEU HD2 H 0.4070 0.01 2 744 69 69 LEU C C 174.3020 0.15 1 745 69 69 LEU CA C 52.4300 0.15 1 746 69 69 LEU CB C 48.1500 0.15 1 747 69 69 LEU CG C 27.0500 0.15 1 748 69 69 LEU CD1 C 25.6000 0.15 2 749 69 69 LEU CD2 C 25.6000 0.15 2 750 69 69 LEU N N 117.9500 0.1 1 751 70 70 LYS H H 9.0140 0.01 1 752 70 70 LYS HA H 5.3550 0.01 1 753 70 70 LYS HB2 H 2.0360 0.01 2 754 70 70 LYS HB3 H 2.0360 0.01 2 755 70 70 LYS HG2 H 1.3350 0.01 2 756 70 70 LYS HG3 H 1.3350 0.01 2 757 70 70 LYS HD2 H 1.7930 0.01 2 758 70 70 LYS HD3 H 1.7930 0.01 2 759 70 70 LYS HE2 H 3.0590 0.01 2 760 70 70 LYS HE3 H 2.8600 0.01 2 761 70 70 LYS C C 174.2180 0.15 1 762 70 70 LYS CA C 54.0300 0.15 1 763 70 70 LYS CB C 30.1100 0.15 1 764 70 70 LYS CG C 21.6800 0.15 1 765 70 70 LYS CD C 27.5400 0.15 1 766 70 70 LYS CE C 40.7500 0.15 1 767 70 70 LYS N N 122.2900 0.1 1 768 71 71 LYS H H 9.3770 0.01 1 769 71 71 LYS HA H 4.2490 0.01 1 770 71 71 LYS HB2 H 2.1870 0.01 2 771 71 71 LYS HB3 H 1.4200 0.01 2 772 71 71 LYS HG2 H 1.3860 0.01 2 773 71 71 LYS HG3 H 1.3860 0.01 2 774 71 71 LYS HD2 H 1.4940 0.01 2 775 71 71 LYS HD3 H 1.4540 0.01 2 776 71 71 LYS HE2 H 2.7970 0.01 2 777 71 71 LYS HE3 H 2.6590 0.01 2 778 71 71 LYS C C 174.3180 0.15 1 779 71 71 LYS CA C 54.5800 0.15 1 780 71 71 LYS CB C 33.3800 0.15 1 781 71 71 LYS CG C 24.2400 0.15 1 782 71 71 LYS CD C 28.0500 0.15 1 783 71 71 LYS CE C 44.2300 0.15 1 784 71 71 LYS N N 128.6900 0.1 1 785 72 72 PHE H H 9.4290 0.01 1 786 72 72 PHE HA H 4.7080 0.01 1 787 72 72 PHE HB2 H 2.8550 0.01 2 788 72 72 PHE HB3 H 3.2100 0.01 2 789 72 72 PHE HD1 H 7.2940 0.01 3 790 72 72 PHE HD2 H 7.2940 0.01 3 791 72 72 PHE HE1 H 7.3560 0.01 3 792 72 72 PHE HE2 H 7.3560 0.01 3 793 72 72 PHE HZ H 7.3980 0.01 1 794 72 72 PHE C C 173.8090 0.15 1 795 72 72 PHE CA C 56.8600 0.15 1 796 72 72 PHE CB C 40.8500 0.15 1 797 72 72 PHE CD1 C 131.8400 0.15 3 798 72 72 PHE CD2 C 131.8400 0.15 3 799 72 72 PHE CE1 C 130.2100 0.15 3 800 72 72 PHE CE2 C 130.2100 0.15 3 801 72 72 PHE CZ C 130.2900 0.15 1 802 72 72 PHE N N 130.1800 0.1 1 803 73 73 ALA H H 8.9850 0.01 1 804 73 73 ALA HA H 4.0620 0.01 1 805 73 73 ALA HB H 1.4930 0.01 1 806 73 73 ALA C C 176.8950 0.15 1 807 73 73 ALA CA C 52.7200 0.15 1 808 73 73 ALA CB C 20.1000 0.15 1 809 73 73 ALA N N 124.9200 0.1 1 810 74 74 GLY H H 8.4590 0.01 1 811 74 74 GLY HA2 H 3.7270 0.01 2 812 74 74 GLY HA3 H 4.1680 0.01 2 813 74 74 GLY C C 172.1390 0.15 1 814 74 74 GLY CA C 44.0600 0.15 1 815 74 74 GLY N N 104.7600 0.1 1 816 75 75 ASN H H 7.1490 0.01 1 817 75 75 ASN HA H 4.7570 0.01 1 818 75 75 ASN HB2 H 3.1420 0.01 2 819 75 75 ASN HB3 H 3.2860 0.01 2 820 75 75 ASN HD21 H 7.0220 0.01 2 821 75 75 ASN HD22 H 7.8930 0.01 2 822 75 75 ASN C C 174.6900 0.15 1 823 75 75 ASN CA C 51.0400 0.15 1 824 75 75 ASN CB C 39.3600 0.15 1 825 75 75 ASN N N 116.3800 0.1 1 826 75 75 ASN ND2 N 111.9170 0.1 1 827 76 76 ALA H H 8.3060 0.01 1 828 76 76 ALA HA H 3.9950 0.01 1 829 76 76 ALA HB H 1.3990 0.01 1 830 76 76 ALA C C 178.6710 0.15 1 831 76 76 ALA CA C 55.5000 0.15 1 832 76 76 ALA CB C 18.2400 0.15 1 833 76 76 ALA N N 118.8400 0.1 1 834 77 77 GLY H H 8.0100 0.01 1 835 77 77 GLY HA2 H 3.8980 0.01 2 836 77 77 GLY HA3 H 4.0170 0.01 2 837 77 77 GLY C C 173.8950 0.15 1 838 77 77 GLY CA C 45.8000 0.15 1 839 77 77 GLY N N 102.9900 0.1 1 840 78 78 THR H H 7.4490 0.01 1 841 78 78 THR HA H 4.4300 0.01 1 842 78 78 THR HB H 3.7200 0.01 1 843 78 78 THR HG1 H 1.2330 0.01 1 844 78 78 THR HG2 H 0.5000 0.01 1 845 78 78 THR C C 172.7100 0.15 1 846 78 78 THR CA C 59.3000 0.15 1 847 78 78 THR CB C 70.5000 0.15 1 848 78 78 THR CG2 C 21.6000 0.15 1 849 78 78 THR N N 116.4200 0.1 1 850 79 79 PRO HA H 4.3590 0.01 1 851 79 79 PRO HB2 H 2.2150 0.01 2 852 79 79 PRO HB3 H 1.8780 0.01 2 853 79 79 PRO HG2 H 2.0080 0.01 2 854 79 79 PRO HG3 H 2.0080 0.01 2 855 79 79 PRO HD2 H 3.3950 0.01 2 856 79 79 PRO HD3 H 3.6050 0.01 2 857 79 79 PRO C C 177.2900 0.15 1 858 79 79 PRO CA C 65.8600 0.15 1 859 79 79 PRO CB C 32.0000 0.15 1 860 79 79 PRO CG C 27.4900 0.15 1 861 79 79 PRO CD C 50.2900 0.15 1 862 80 80 ALA H H 7.8050 0.01 1 863 80 80 ALA HA H 4.3570 0.01 1 864 80 80 ALA HB H 1.3470 0.01 1 865 80 80 ALA C C 175.7420 0.15 1 866 80 80 ALA CA C 52.1700 0.15 1 867 80 80 ALA CB C 18.4000 0.15 1 868 80 80 ALA N N 117.6000 0.1 1 869 81 81 GLY H H 7.0750 0.01 1 870 81 81 GLY HA2 H 2.4890 0.01 2 871 81 81 GLY HA3 H 4.0120 0.01 2 872 81 81 GLY C C 172.2740 0.15 1 873 81 81 GLY CA C 44.9100 0.15 1 874 81 81 GLY N N 101.6250 0.1 1 875 82 82 TRP H H 8.6700 0.01 1 876 82 82 TRP HA H 5.2350 0.01 1 877 82 82 TRP HB2 H 2.7350 0.01 2 878 82 82 TRP HB3 H 2.9590 0.01 2 879 82 82 TRP HD1 H 6.7290 0.01 1 880 82 82 TRP HE1 H 10.1410 0.01 1 881 82 82 TRP HE3 H 7.3940 0.01 1 882 82 82 TRP HZ2 H 7.4980 0.01 1 883 82 82 TRP HZ3 H 7.3310 0.01 1 884 82 82 TRP HH2 H 7.1710 0.01 1 885 82 82 TRP C C 172.9470 0.15 1 886 82 82 TRP CA C 58.6500 0.15 1 887 82 82 TRP CB C 35.2200 0.15 1 888 82 82 TRP CD1 C 126.8900 0.15 1 889 82 82 TRP CE3 C 121.2400 0.15 1 890 82 82 TRP CZ2 C 114.7300 0.15 1 891 82 82 TRP CZ3 C 121.0300 0.15 1 892 82 82 TRP CH2 C 124.1700 0.15 1 893 82 82 TRP N N 118.2600 0.1 1 894 82 82 TRP NE1 N 129.8600 0.1 1 895 83 83 PHE H H 8.7590 0.01 1 896 83 83 PHE HA H 5.5520 0.01 1 897 83 83 PHE HB2 H 1.5780 0.01 2 898 83 83 PHE HB3 H 2.5200 0.01 2 899 83 83 PHE HD1 H 6.8010 0.01 3 900 83 83 PHE HD2 H 6.8010 0.01 3 901 83 83 PHE HE1 H 7.1660 0.01 3 902 83 83 PHE HE2 H 7.1660 0.01 3 903 83 83 PHE HZ H 7.3230 0.01 1 904 83 83 PHE C C 174.2570 0.15 1 905 83 83 PHE CA C 57.4100 0.15 1 906 83 83 PHE CB C 43.5000 0.15 1 907 83 83 PHE CD1 C 131.4300 0.15 3 908 83 83 PHE CD2 C 131.4300 0.15 3 909 83 83 PHE CE1 C 129.8500 0.15 3 910 83 83 PHE CE2 C 129.8500 0.15 3 911 83 83 PHE CZ C 128.8300 0.15 1 912 83 83 PHE N N 115.5300 0.1 1 913 84 84 ARG H H 8.6670 0.01 1 914 84 84 ARG HA H 4.4000 0.01 1 915 84 84 ARG HB2 H 1.7540 0.01 2 916 84 84 ARG HB3 H 1.8040 0.01 2 917 84 84 ARG HG2 H 1.4710 0.01 2 918 84 84 ARG HG3 H 1.4710 0.01 2 919 84 84 ARG HD2 H 3.0610 0.01 2 920 84 84 ARG HD3 H 3.0610 0.01 2 921 84 84 ARG C C 174.9610 0.15 1 922 84 84 ARG CA C 55.5000 0.15 1 923 84 84 ARG CB C 32.8000 0.15 1 924 84 84 ARG CG C 27.3000 0.15 1 925 84 84 ARG CD C 43.5000 0.15 1 926 84 84 ARG N N 114.9800 0.1 1 927 85 85 TRP H H 6.4070 0.01 1 928 85 85 TRP HA H 5.7900 0.01 1 929 85 85 TRP HB2 H 2.8600 0.01 2 930 85 85 TRP HB3 H 3.3000 0.01 2 931 85 85 TRP HD1 H 5.7640 0.01 1 932 85 85 TRP HE1 H 11.4620 0.01 1 933 85 85 TRP HZ2 H 7.3980 0.01 1 934 85 85 TRP HZ3 H 7.3120 0.01 1 935 85 85 TRP HH2 H 7.1460 0.01 1 936 85 85 TRP C C 174.7790 0.15 1 937 85 85 TRP CA C 55.5000 0.15 1 938 85 85 TRP CB C 30.2400 0.15 1 939 85 85 TRP CD1 C 127.2910 0.15 1 940 85 85 TRP CZ2 C 117.4400 0.15 1 941 85 85 TRP CZ3 C 121.0300 0.15 1 942 85 85 TRP CH2 C 123.3600 0.15 1 943 85 85 TRP N N 118.1200 0.1 1 944 85 85 TRP NE1 N 133.3200 0.1 1 945 86 86 GLY H H 8.2570 0.01 1 946 86 86 GLY HA2 H 3.5540 0.01 2 947 86 86 GLY HA3 H 3.9040 0.01 2 948 86 86 GLY C C 170.2450 0.15 1 949 86 86 GLY CA C 47.0000 0.15 1 950 86 86 GLY N N 106.8000 0.1 1 951 87 87 ILE H H 8.4250 0.01 1 952 87 87 ILE HA H 4.5800 0.01 1 953 87 87 ILE HB H 2.1380 0.01 1 954 87 87 ILE HG12 H 1.1410 0.01 2 955 87 87 ILE HG13 H 1.2900 0.01 2 956 87 87 ILE HG2 H 0.8420 0.01 1 957 87 87 ILE HD1 H 0.7830 0.01 1 958 87 87 ILE C C 173.8730 0.15 1 959 87 87 ILE CA C 61.0300 0.15 1 960 87 87 ILE CB C 34.0900 0.15 1 961 87 87 ILE CG1 C 24.6000 0.15 1 962 87 87 ILE CG2 C 17.1600 0.15 1 963 87 87 ILE CD1 C 14.0100 0.15 1 964 87 87 ILE N N 120.8200 0.1 1 965 88 88 TRP H H 7.2950 0.01 1 966 88 88 TRP HA H 5.3650 0.01 1 967 88 88 TRP HB2 H 1.3390 0.01 2 968 88 88 TRP HB3 H 2.4820 0.01 2 969 88 88 TRP HD1 H 6.8650 0.01 1 970 88 88 TRP HE1 H 10.1390 0.01 1 971 88 88 TRP HE3 H 7.6270 0.01 1 972 88 88 TRP HZ2 H 7.3960 0.01 1 973 88 88 TRP HZ3 H 7.3730 0.01 1 974 88 88 TRP HH2 H 7.1810 0.01 1 975 88 88 TRP C C 172.4410 0.15 1 976 88 88 TRP CA C 54.5200 0.15 1 977 88 88 TRP CB C 30.4000 0.15 1 978 88 88 TRP CD1 C 127.3800 0.15 1 979 88 88 TRP CE3 C 121.0800 0.15 1 980 88 88 TRP CZ2 C 114.1900 0.15 1 981 88 88 TRP CZ3 C 123.0300 0.15 1 982 88 88 TRP CH2 C 124.2300 0.15 1 983 88 88 TRP N N 129.1600 0.1 1 984 88 88 TRP NE1 N 128.7350 0.1 1 985 89 89 ASP H H 8.1870 0.01 1 986 89 89 ASP HA H 4.5370 0.01 1 987 89 89 ASP HB2 H 2.3190 0.01 2 988 89 89 ASP HB3 H 2.8400 0.01 2 989 89 89 ASP C C 174.6620 0.15 1 990 89 89 ASP CA C 51.6700 0.15 1 991 89 89 ASP CB C 41.7400 0.15 1 992 89 89 ASP N N 128.5500 0.1 1 993 90 90 ASN H H 8.5700 0.01 1 994 90 90 ASN HA H 4.0240 0.01 1 995 90 90 ASN HB2 H 2.6530 0.01 2 996 90 90 ASN HB3 H 2.7820 0.01 2 997 90 90 ASN HD21 H 7.0600 0.01 2 998 90 90 ASN HD22 H 7.6190 0.01 2 999 90 90 ASN C C 174.3490 0.15 1 1000 90 90 ASN CA C 55.1100 0.15 1 1001 90 90 ASN CB C 40.5000 0.15 1 1002 90 90 ASN N N 121.9300 0.1 1 1003 90 90 ASN ND2 N 114.7940 0.1 1 1004 91 91 PHE H H 8.3970 0.01 1 1005 91 91 PHE HA H 4.3950 0.01 1 1006 91 91 PHE HB2 H 3.0820 0.01 2 1007 91 91 PHE HB3 H 3.1360 0.01 2 1008 91 91 PHE HD1 H 7.2400 0.01 3 1009 91 91 PHE HD2 H 7.2400 0.01 3 1010 91 91 PHE HE1 H 7.3540 0.01 3 1011 91 91 PHE HE2 H 7.3540 0.01 3 1012 91 91 PHE HZ H 7.4220 0.01 1 1013 91 91 PHE C C 175.7860 0.15 1 1014 91 91 PHE CA C 60.2900 0.15 1 1015 91 91 PHE CB C 39.0500 0.15 1 1016 91 91 PHE CD1 C 131.7200 0.15 3 1017 91 91 PHE CD2 C 131.7200 0.15 3 1018 91 91 PHE CE1 C 131.6400 0.15 3 1019 91 91 PHE CE2 C 131.6400 0.15 3 1020 91 91 PHE CZ C 131.7200 0.15 1 1021 91 91 PHE N N 119.0000 0.1 1 1022 92 92 ASN H H 7.7770 0.01 1 1023 92 92 ASN HA H 4.4320 0.01 1 1024 92 92 ASN HB2 H 2.3260 0.01 2 1025 92 92 ASN HB3 H 2.6000 0.01 2 1026 92 92 ASN HD21 H 6.9780 0.01 2 1027 92 92 ASN HD22 H 8.2950 0.01 2 1028 92 92 ASN C C 173.2430 0.15 1 1029 92 92 ASN CA C 53.4200 0.15 1 1030 92 92 ASN CB C 39.3000 0.15 1 1031 92 92 ASN N N 115.4200 0.1 1 1032 92 92 ASN ND2 N 115.7950 0.1 1 1033 93 93 LYS H H 7.5430 0.01 1 1034 93 93 LYS HA H 3.9900 0.01 1 1035 93 93 LYS HB2 H 2.5880 0.01 2 1036 93 93 LYS HB3 H 2.5880 0.01 2 1037 93 93 LYS HG2 H 1.3970 0.01 2 1038 93 93 LYS HG3 H 1.3970 0.01 2 1039 93 93 LYS HD2 H 1.9650 0.01 2 1040 93 93 LYS HD3 H 1.9650 0.01 2 1041 93 93 LYS HE2 H 3.0610 0.01 2 1042 93 93 LYS HE3 H 3.0610 0.01 2 1043 93 93 LYS C C 174.0780 0.15 1 1044 93 93 LYS CA C 55.7000 0.15 1 1045 93 93 LYS CB C 35.9700 0.15 1 1046 93 93 LYS CG C 27.0200 0.15 1 1047 93 93 LYS CD C 27.6400 0.15 1 1048 93 93 LYS CE C 42.6700 0.15 1 1049 93 93 LYS N N 116.7400 0.1 1 1050 94 94 THR H H 6.5890 0.01 1 1051 94 94 THR HA H 4.6000 0.01 1 1052 94 94 THR HB H 3.9400 0.01 1 1053 94 94 THR HG2 H 0.9800 0.01 1 1054 94 94 THR C C 171.0020 0.15 1 1055 94 94 THR CA C 61.0900 0.15 1 1056 94 94 THR CB C 72.3000 0.15 1 1057 94 94 THR CG2 C 21.1000 0.15 1 1058 94 94 THR N N 107.5950 0.1 1 1059 95 95 PHE H H 9.0420 0.01 1 1060 95 95 PHE HA H 5.5700 0.01 1 1061 95 95 PHE HB2 H 3.1370 0.01 2 1062 95 95 PHE HB3 H 3.2490 0.01 2 1063 95 95 PHE HD1 H 7.1230 0.01 3 1064 95 95 PHE HD2 H 7.1230 0.01 3 1065 95 95 PHE HE1 H 6.8260 0.01 3 1066 95 95 PHE HE2 H 6.8260 0.01 3 1067 95 95 PHE C C 173.9370 0.15 1 1068 95 95 PHE CA C 57.0200 0.15 1 1069 95 95 PHE CB C 43.1000 0.15 1 1070 95 95 PHE CD1 C 131.1900 0.15 3 1071 95 95 PHE CD2 C 131.1900 0.15 3 1072 95 95 PHE CE1 C 129.5200 0.15 3 1073 95 95 PHE CE2 C 129.5200 0.15 3 1074 95 95 PHE N N 125.3700 0.1 1 1075 96 96 THR H H 8.3070 0.01 1 1076 96 96 THR HA H 4.4900 0.01 1 1077 96 96 THR HB H 3.7600 0.01 1 1078 96 96 THR HG2 H 1.2500 0.01 1 1079 96 96 THR C C 171.5800 0.15 1 1080 96 96 THR CA C 60.9200 0.15 1 1081 96 96 THR CB C 70.8000 0.15 1 1082 96 96 THR CG2 C 20.8000 0.15 1 1083 96 96 THR N N 126.1600 0.1 1 1084 97 97 ASP H H 8.7590 0.01 1 1085 97 97 ASP HA H 4.3410 0.01 1 1086 97 97 ASP HB2 H 2.5140 0.01 2 1087 97 97 ASP HB3 H 2.8310 0.01 2 1088 97 97 ASP C C 176.7070 0.15 1 1089 97 97 ASP CA C 55.8500 0.15 1 1090 97 97 ASP CB C 40.7000 0.15 1 1091 97 97 ASP N N 129.1400 0.1 1 1092 98 98 GLY H H 8.4010 0.01 1 1093 98 98 GLY HA2 H 4.0420 0.01 2 1094 98 98 GLY HA3 H 4.2750 0.01 2 1095 98 98 GLY C C 171.0140 0.15 1 1096 98 98 GLY CA C 43.9100 0.15 1 1097 98 98 GLY N N 107.0600 0.1 1 1098 99 99 VAL H H 7.9880 0.01 1 1099 99 99 VAL HA H 4.0740 0.01 1 1100 99 99 VAL HB H 2.0400 0.01 1 1101 99 99 VAL HG1 H 0.5510 0.01 2 1102 99 99 VAL HG2 H 0.8720 0.01 2 1103 99 99 VAL C C 173.4840 0.15 1 1104 99 99 VAL CA C 61.5600 0.15 1 1105 99 99 VAL CB C 32.6000 0.15 1 1106 99 99 VAL CG1 C 20.5300 0.15 2 1107 99 99 VAL CG2 C 18.2300 0.15 2 1108 99 99 VAL N N 113.1400 0.1 1 1109 100 100 ALA H H 8.0410 0.01 1 1110 100 100 ALA HA H 4.8570 0.01 1 1111 100 100 ALA HB H 1.4150 0.01 1 1112 100 100 ALA C C 177.1230 0.15 1 1113 100 100 ALA CA C 51.7000 0.15 1 1114 100 100 ALA CB C 19.3000 0.15 1 1115 100 100 ALA N N 122.3200 0.1 1 1116 101 101 TYR H H 9.8350 0.01 1 1117 101 101 TYR HA H 5.0640 0.01 1 1118 101 101 TYR HB2 H 3.3220 0.01 2 1119 101 101 TYR HB3 H 3.2010 0.01 2 1120 101 101 TYR HD1 H 7.1950 0.01 3 1121 101 101 TYR HD2 H 7.1950 0.01 3 1122 101 101 TYR HE1 H 6.8680 0.01 3 1123 101 101 TYR HE2 H 6.8680 0.01 3 1124 101 101 TYR C C 174.9630 0.15 1 1125 101 101 TYR CA C 57.2400 0.15 1 1126 101 101 TYR CB C 39.3800 0.15 1 1127 101 101 TYR CD1 C 133.4000 0.15 3 1128 101 101 TYR CD2 C 133.4000 0.15 3 1129 101 101 TYR CE1 C 117.9300 0.15 3 1130 101 101 TYR CE2 C 117.9300 0.15 3 1131 101 101 TYR N N 123.9240 0.1 1 1132 102 102 TYR H H 8.3320 0.01 1 1133 102 102 TYR HA H 4.4000 0.01 1 1134 102 102 TYR HB2 H 2.4980 0.01 2 1135 102 102 TYR HB3 H 2.9170 0.01 2 1136 102 102 TYR HD1 H 6.9480 0.01 3 1137 102 102 TYR HD2 H 6.9480 0.01 3 1138 102 102 TYR HE1 H 6.7220 0.01 3 1139 102 102 TYR HE2 H 6.7220 0.01 3 1140 102 102 TYR C C 170.9830 0.15 1 1141 102 102 TYR CA C 56.3000 0.15 1 1142 102 102 TYR CB C 40.3000 0.15 1 1143 102 102 TYR CD1 C 133.1800 0.15 3 1144 102 102 TYR CD2 C 133.1800 0.15 3 1145 102 102 TYR CE1 C 118.3100 0.15 3 1146 102 102 TYR CE2 C 118.3100 0.15 3 1147 102 102 TYR N N 132.8800 0.1 1 1148 103 103 SER H H 7.5210 0.01 1 1149 103 103 SER HA H 3.9880 0.01 1 1150 103 103 SER HB2 H 3.7380 0.01 2 1151 103 103 SER HB3 H 3.6530 0.01 2 1152 103 103 SER C C 173.1720 0.15 1 1153 103 103 SER CA C 57.2800 0.15 1 1154 103 103 SER CB C 63.9500 0.15 1 1155 103 103 SER N N 118.8400 0.1 1 1156 104 104 ASP H H 8.5540 0.01 1 1157 104 104 ASP HA H 4.5440 0.01 1 1158 104 104 ASP HB2 H 2.2100 0.01 2 1159 104 104 ASP HB3 H 2.4180 0.01 2 1160 104 104 ASP C C 174.2840 0.15 1 1161 104 104 ASP CA C 53.9000 0.15 1 1162 104 104 ASP CB C 41.6000 0.15 1 1163 104 104 ASP N N 126.8100 0.1 1 1164 105 105 GLU H H 8.5040 0.01 1 1165 105 105 GLU HA H 4.0540 0.01 1 1166 105 105 GLU HB2 H 1.9590 0.01 2 1167 105 105 GLU HB3 H 1.9590 0.01 2 1168 105 105 GLU HG2 H 2.1620 0.01 2 1169 105 105 GLU HG3 H 2.1620 0.01 2 1170 105 105 GLU C C 175.0400 0.15 1 1171 105 105 GLU CA C 56.9200 0.15 1 1172 105 105 GLU CB C 28.1800 0.15 1 1173 105 105 GLU CG C 36.7000 0.15 1 1174 105 105 GLU N N 117.2900 0.1 1 1175 106 106 GLN H H 8.6550 0.01 1 1176 106 106 GLN HA H 4.3620 0.01 1 1177 106 106 GLN HB2 H 2.0900 0.01 2 1178 106 106 GLN HB3 H 1.9800 0.01 2 1179 106 106 GLN HG2 H 2.2980 0.01 2 1180 106 106 GLN HG3 H 2.2470 0.01 2 1181 106 106 GLN HE21 H 6.9960 0.01 2 1182 106 106 GLN HE22 H 7.3470 0.01 2 1183 106 106 GLN C C 173.6090 0.15 1 1184 106 106 GLN CA C 56.9600 0.15 1 1185 106 106 GLN CB C 30.4500 0.15 1 1186 106 106 GLN CG C 36.4100 0.15 1 1187 106 106 GLN N N 121.0500 0.1 1 1188 106 106 GLN NE2 N 111.4540 0.1 1 1189 107 107 PRO HA H 4.4150 0.01 1 1190 107 107 PRO HB2 H 2.3280 0.01 2 1191 107 107 PRO HB3 H 1.8270 0.01 2 1192 107 107 PRO HG2 H 2.0010 0.01 2 1193 107 107 PRO HG3 H 1.9400 0.01 2 1194 107 107 PRO HD2 H 3.8040 0.01 2 1195 107 107 PRO HD3 H 3.7300 0.01 2 1196 107 107 PRO C C 175.5050 0.15 1 1197 107 107 PRO CA C 62.5700 0.15 1 1198 107 107 PRO CB C 32.3800 0.15 1 1199 107 107 PRO CG C 27.3300 0.15 1 1200 107 107 PRO CD C 51.0700 0.15 1 1201 108 108 ARG H H 8.5660 0.01 1 1202 108 108 ARG HA H 4.7270 0.01 1 1203 108 108 ARG HB2 H 1.8230 0.01 2 1204 108 108 ARG HB3 H 1.8230 0.01 2 1205 108 108 ARG HG2 H 1.6740 0.01 2 1206 108 108 ARG HG3 H 1.6740 0.01 2 1207 108 108 ARG HD2 H 3.1390 0.01 2 1208 108 108 ARG HD3 H 3.1390 0.01 2 1209 108 108 ARG C C 175.9760 0.15 1 1210 108 108 ARG CA C 57.5100 0.15 1 1211 108 108 ARG CB C 30.3800 0.15 1 1212 108 108 ARG CG C 26.5000 0.15 1 1213 108 108 ARG CD C 42.0000 0.15 1 1214 108 108 ARG N N 124.0600 0.1 1 1215 109 109 GLN H H 8.6390 0.01 1 1216 109 109 GLN HA H 4.6900 0.01 1 1217 109 109 GLN HB2 H 1.8170 0.01 2 1218 109 109 GLN HB3 H 2.2580 0.01 2 1219 109 109 GLN HG2 H 2.0150 0.01 2 1220 109 109 GLN HG3 H 2.2920 0.01 2 1221 109 109 GLN C C 173.3060 0.15 1 1222 109 109 GLN CA C 54.3500 0.15 1 1223 109 109 GLN CB C 29.9100 0.15 1 1224 109 109 GLN CG C 32.8700 0.15 1 1225 109 109 GLN N N 124.0300 0.1 1 1226 110 110 ILE H H 8.7100 0.01 1 1227 110 110 ILE HA H 3.3220 0.01 1 1228 110 110 ILE HB H 1.4860 0.01 1 1229 110 110 ILE HG12 H 1.2930 0.01 2 1230 110 110 ILE HG13 H -0.0040 0.01 2 1231 110 110 ILE HG2 H 0.4020 0.01 1 1232 110 110 ILE HD1 H 0.7540 0.01 1 1233 110 110 ILE C C 174.6850 0.15 1 1234 110 110 ILE CA C 62.5000 0.15 1 1235 110 110 ILE CB C 38.3400 0.15 1 1236 110 110 ILE CG1 C 29.6000 0.15 1 1237 110 110 ILE CG2 C 16.6000 0.15 1 1238 110 110 ILE CD1 C 13.4000 0.15 1 1239 110 110 ILE N N 123.8500 0.1 1 1240 111 111 LEU H H 9.1080 0.01 1 1241 111 111 LEU HA H 4.4320 0.01 1 1242 111 111 LEU C C 176.0560 0.15 1 1243 111 111 LEU CA C 54.9800 0.15 1 1244 111 111 LEU CB C 43.0780 0.15 1 1245 111 111 LEU CG C 26.5990 0.15 1 1246 111 111 LEU N N 127.1800 0.1 1 1247 112 112 LEU H H 6.9300 0.01 1 1248 112 112 LEU HA H 4.8700 0.01 1 1249 112 112 LEU HB2 H 1.5840 0.01 2 1250 112 112 LEU HB3 H 1.5840 0.01 2 1251 112 112 LEU HG H 1.4090 0.01 1 1252 112 112 LEU HD1 H 0.7550 0.01 2 1253 112 112 LEU HD2 H 0.7550 0.01 2 1254 112 112 LEU C C 173.0030 0.15 1 1255 112 112 LEU CA C 51.1300 0.15 1 1256 112 112 LEU CB C 45.2000 0.15 1 1257 112 112 LEU CG C 27.1300 0.15 1 1258 112 112 LEU CD1 C 24.0000 0.15 2 1259 112 112 LEU CD2 C 24.0000 0.15 2 1260 112 112 LEU N N 117.0800 0.1 1 1261 113 113 PRO HA H 4.3560 0.01 1 1262 113 113 PRO HB2 H 2.2570 0.01 2 1263 113 113 PRO HB3 H 1.8020 0.01 2 1264 113 113 PRO HG2 H 1.8690 0.01 2 1265 113 113 PRO HG3 H 1.4200 0.01 2 1266 113 113 PRO HD2 H 3.3960 0.01 2 1267 113 113 PRO HD3 H 3.3960 0.01 2 1268 113 113 PRO C C 174.8870 0.15 1 1269 113 113 PRO CA C 62.2800 0.15 1 1270 113 113 PRO CB C 32.3000 0.15 1 1271 113 113 PRO CG C 27.3000 0.15 1 1272 113 113 PRO CD C 50.1900 0.15 1 1273 114 114 VAL H H 7.9830 0.01 1 1274 114 114 VAL HA H 3.2180 0.01 1 1275 114 114 VAL HB H 1.7400 0.01 1 1276 114 114 VAL HG1 H 0.7890 0.01 2 1277 114 114 VAL HG2 H 0.7890 0.01 2 1278 114 114 VAL C C 174.5320 0.15 1 1279 114 114 VAL CA C 64.2000 0.15 1 1280 114 114 VAL CB C 31.7500 0.15 1 1281 114 114 VAL CG1 C 21.3000 0.15 2 1282 114 114 VAL CG2 C 21.3000 0.15 2 1283 114 114 VAL N N 120.8900 0.1 1 1284 115 115 GLY H H 8.0100 0.01 1 1285 115 115 GLY HA2 H 3.5420 0.01 2 1286 115 115 GLY HA3 H 4.2380 0.01 2 1287 115 115 GLY C C 173.5390 0.15 1 1288 115 115 GLY CA C 44.7900 0.15 1 1289 115 115 GLY N N 115.1800 0.1 1 1290 116 116 THR H H 7.8040 0.01 1 1291 116 116 THR HA H 4.0430 0.01 1 1292 116 116 THR HB H 4.1100 0.01 1 1293 116 116 THR HG2 H 1.3230 0.01 1 1294 116 116 THR C C 172.5180 0.15 1 1295 116 116 THR CA C 66.2000 0.15 1 1296 116 116 THR CB C 68.8800 0.15 1 1297 116 116 THR CG2 C 21.4000 0.15 1 1298 116 116 THR N N 121.2800 0.1 1 1299 117 117 VAL H H 9.0450 0.01 1 1300 117 117 VAL HA H 4.5360 0.01 1 1301 117 117 VAL HB H 1.8320 0.01 1 1302 117 117 VAL HG1 H 0.9130 0.01 2 1303 117 117 VAL HG2 H 0.9900 0.01 2 1304 117 117 VAL C C 175.1420 0.15 1 1305 117 117 VAL CA C 62.8000 0.15 1 1306 117 117 VAL CB C 32.5400 0.15 1 1307 117 117 VAL CG1 C 22.3600 0.15 2 1308 117 117 VAL CG2 C 22.6000 0.15 2 1309 117 117 VAL N N 130.5400 0.1 1 1310 118 118 CYS H H 8.8010 0.01 1 1311 118 118 CYS HA H 5.3050 0.01 1 1312 118 118 CYS HB2 H 2.6810 0.01 2 1313 118 118 CYS HB3 H 2.7270 0.01 2 1314 118 118 CYS HG H 3.2140 0.01 1 1315 118 118 CYS C C 173.7890 0.15 1 1316 118 118 CYS CA C 56.5500 0.15 1 1317 118 118 CYS CB C 29.9400 0.15 1 1318 118 118 CYS N N 125.7300 0.1 1 1319 119 119 THR H H 9.4390 0.01 1 1320 119 119 THR HA H 4.6500 0.01 1 1321 119 119 THR HB H 3.9700 0.01 1 1322 119 119 THR HG2 H 1.2000 0.01 1 1323 119 119 THR C C 172.7650 0.15 1 1324 119 119 THR CA C 61.3000 0.15 1 1325 119 119 THR CB C 71.2000 0.15 1 1326 119 119 THR CG2 C 21.3800 0.15 1 1327 119 119 THR N N 120.0200 0.1 1 1328 120 120 ARG H H 9.4400 0.01 1 1329 120 120 ARG HA H 4.0480 0.01 1 1330 120 120 ARG HB2 H 1.9610 0.01 2 1331 120 120 ARG HB3 H 1.9610 0.01 2 1332 120 120 ARG HG2 H 1.4240 0.01 2 1333 120 120 ARG HG3 H 1.4240 0.01 2 1334 120 120 ARG HD2 H 3.0650 0.01 2 1335 120 120 ARG HD3 H 3.0650 0.01 2 1336 120 120 ARG C C 176.4690 0.15 1 1337 120 120 ARG CA C 57.0100 0.15 1 1338 120 120 ARG CB C 29.9000 0.15 1 1339 120 120 ARG CG C 27.0000 0.15 1 1340 120 120 ARG CD C 43.2300 0.15 1 1341 120 120 ARG N N 131.1500 0.1 1 1342 121 121 VAL H H 8.5720 0.01 1 1343 121 121 VAL HA H 4.5640 0.01 1 1344 121 121 VAL HB H 2.1340 0.01 1 1345 121 121 VAL HG1 H -0.1040 0.01 2 1346 121 121 VAL HG2 H 0.8420 0.01 2 1347 121 121 VAL C C 175.1220 0.15 1 1348 121 121 VAL CA C 61.0200 0.15 1 1349 121 121 VAL CB C 33.8200 0.15 1 1350 121 121 VAL CG1 C 17.7000 0.15 2 1351 121 121 VAL CG2 C 22.0400 0.15 2 1352 121 121 VAL N N 117.0200 0.1 1 1353 122 122 ASP H H 8.4080 0.01 1 1354 122 122 ASP HA H 4.4540 0.01 1 1355 122 122 ASP HB2 H 2.7710 0.01 2 1356 122 122 ASP HB3 H 2.6420 0.01 2 1357 122 122 ASP C C 174.0400 0.15 1 1358 122 122 ASP CA C 54.8000 0.15 1 1359 122 122 ASP CB C 40.5200 0.15 1 1360 122 122 ASP N N 119.8500 0.1 1 1361 123 123 SER H H 7.7050 0.01 1 1362 123 123 SER HA H 4.4690 0.01 1 1363 123 123 SER HB2 H 3.6240 0.01 2 1364 123 123 SER HB3 H 3.8070 0.01 2 1365 123 123 SER C C 173.0450 0.15 1 1366 123 123 SER CA C 57.4700 0.15 1 1367 123 123 SER CB C 64.2300 0.15 1 1368 123 123 SER N N 113.0800 0.1 1 1369 124 124 GLU H H 8.3860 0.01 1 1370 124 124 GLU HA H 4.3090 0.01 1 1371 124 124 GLU HB2 H 1.9630 0.01 2 1372 124 124 GLU HB3 H 2.0880 0.01 2 1373 124 124 GLU HG2 H 2.2480 0.01 2 1374 124 124 GLU HG3 H 2.3010 0.01 2 1375 124 124 GLU C C 174.5350 0.15 1 1376 124 124 GLU CA C 56.8900 0.15 1 1377 124 124 GLU CB C 30.3600 0.15 1 1378 124 124 GLU CG C 36.3800 0.15 1 1379 124 124 GLU N N 122.6100 0.1 1 1380 125 125 ASN H H 8.0820 0.01 1 1381 125 125 ASN HA H 4.4550 0.01 1 1382 125 125 ASN HB2 H 2.6410 0.01 2 1383 125 125 ASN HB3 H 2.7720 0.01 2 1384 125 125 ASN HD21 H 6.8330 0.01 2 1385 125 125 ASN HD22 H 7.5410 0.01 2 1386 125 125 ASN C C 178.5750 0.15 1 1387 125 125 ASN CA C 55.0400 0.15 1 1388 125 125 ASN CB C 40.5000 0.15 1 1389 125 125 ASN N N 124.3500 0.1 1 1390 125 125 ASN ND2 N 113.1850 0.1 1 stop_ save_