data_19627 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR strucutre of the hypothetical protein BACUNI_03114 from Bacteroides uniformis ATCC 8492 ; _BMRB_accession_number 19627 _BMRB_flat_file_name bmr19627.str _Entry_type original _Submission_date 2013-11-21 _Accession_date 2013-11-21 _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 Shnitkind Sergey . . 2 Dutta Samit K. . 3 Serrano Pedro . . 4 Geralt Michael . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 665 "13C chemical shifts" 380 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-20 original author . stop_ _Original_release_date 2013-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR strucutre of the hypothetical protein BACUNI_03114 from Bacteroides uniformis ATCC 8492' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shnitkind Sergey . . 2 Dutta Samit K. . 3 Serrano Pedro . . 4 Geralt Michael . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hypothetical protein BACUNI_03114 from Bacteroides uniformis ATCC 8492' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12814.421 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GDEDDKVEIPQLVGKWIVKE PVLQDDFVTCYTFNADKTYE VYTGSPLSNGVPFRGTYIIS LDEKLIKLYDKEEHCTEQYH ILKLTSKEMKWENASPKDGN SDKRLEKYND ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 GLU 4 4 ASP 5 5 ASP 6 6 LYS 7 7 VAL 8 8 GLU 9 9 ILE 10 10 PRO 11 11 GLN 12 12 LEU 13 13 VAL 14 14 GLY 15 15 LYS 16 16 TRP 17 17 ILE 18 18 VAL 19 19 LYS 20 20 GLU 21 21 PRO 22 22 VAL 23 23 LEU 24 24 GLN 25 25 ASP 26 26 ASP 27 27 PHE 28 28 VAL 29 29 THR 30 30 CYS 31 31 TYR 32 32 THR 33 33 PHE 34 34 ASN 35 35 ALA 36 36 ASP 37 37 LYS 38 38 THR 39 39 TYR 40 40 GLU 41 41 VAL 42 42 TYR 43 43 THR 44 44 GLY 45 45 SER 46 46 PRO 47 47 LEU 48 48 SER 49 49 ASN 50 50 GLY 51 51 VAL 52 52 PRO 53 53 PHE 54 54 ARG 55 55 GLY 56 56 THR 57 57 TYR 58 58 ILE 59 59 ILE 60 60 SER 61 61 LEU 62 62 ASP 63 63 GLU 64 64 LYS 65 65 LEU 66 66 ILE 67 67 LYS 68 68 LEU 69 69 TYR 70 70 ASP 71 71 LYS 72 72 GLU 73 73 GLU 74 74 HIS 75 75 CYS 76 76 THR 77 77 GLU 78 78 GLN 79 79 TYR 80 80 HIS 81 81 ILE 82 82 LEU 83 83 LYS 84 84 LEU 85 85 THR 86 86 SER 87 87 LYS 88 88 GLU 89 89 MET 90 90 LYS 91 91 TRP 92 92 GLU 93 93 ASN 94 94 ALA 95 95 SER 96 96 PRO 97 97 LYS 98 98 ASP 99 99 GLY 100 100 ASN 101 101 SER 102 102 ASP 103 103 LYS 104 104 ARG 105 105 LEU 106 106 GLU 107 107 LYS 108 108 TYR 109 109 ASN 110 110 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MHD "Nmr Structure Of The Protein Bacuni_03114 From Bacteroides Uniformis Atcc 8492" 100.00 110 100.00 100.00 8.07e-74 EMBL CUN47051 "Uncharacterised protein [Bacteroides uniformis]" 99.09 132 100.00 100.00 1.75e-73 EMBL CUP01591 "Uncharacterised protein [Bacteroides uniformis]" 99.09 132 100.00 100.00 1.75e-73 EMBL CUQ01617 "Uncharacterised protein [Bacteroides uniformis]" 99.09 132 100.00 100.00 1.75e-73 GB EDO53099 "hypothetical protein BACUNI_03114 [Bacteroides uniformis ATCC 8492]" 99.09 132 100.00 100.00 1.75e-73 GB EFA19032 "hypothetical protein HMPREF0969_02286 [Bacteroides sp. D20]" 99.09 132 100.00 100.00 1.75e-73 GB EFV25840 "hypothetical protein HMPREF1007_02036 [Bacteroides sp. 4_1_36]" 99.09 132 100.00 100.00 1.75e-73 REF WP_005829739 "MULTISPECIES: hypothetical protein [Bacteroides]" 99.09 132 100.00 100.00 1.75e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'CFB group bacteria' 820 Bacteria . Bacteroides uniformis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli Bl21 SpeedET 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 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' $entity 1.2 mM '[U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_j-UNIO _Saveframe_category software _Name j-UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_4D_HACANH_APSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HACANH APSY' _Sample_label $sample_1 save_ save_5D_HACACONH_APSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D HACACONH APSY' _Sample_label $sample_1 save_ save_5D_CBCACONH_APSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D CBCACONH APSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.0798 . M pH 6.0 . 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 '4D HACANH APSY' '5D HACACONH APSY' '5D CBCACONH APSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 entity _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 ASP HA H 4.520 0.006 1 2 2 2 ASP HB2 H 2.651 0.006 1 3 2 2 ASP HB3 H 2.651 0.006 1 4 2 2 ASP CA C 55.206 0.160 1 5 2 2 ASP CB C 41.225 0.160 1 6 3 3 GLU H H 8.707 0.006 1 7 3 3 GLU HA H 4.199 0.006 1 8 3 3 GLU HB2 H 1.883 0.006 2 9 3 3 GLU HB3 H 2.031 0.006 2 10 3 3 GLU HG2 H 2.188 0.006 2 11 3 3 GLU HG3 H 2.214 0.006 2 12 3 3 GLU CA C 57.029 0.160 1 13 3 3 GLU CB C 29.820 0.160 1 14 3 3 GLU CG C 36.316 0.160 1 15 3 3 GLU N N 119.869 0.102 1 16 4 4 ASP H H 8.053 0.006 1 17 4 4 ASP HA H 4.440 0.006 1 18 4 4 ASP HB2 H 2.535 0.006 2 19 4 4 ASP HB3 H 2.634 0.006 2 20 4 4 ASP CA C 55.118 0.160 1 21 4 4 ASP CB C 41.245 0.160 1 22 4 4 ASP N N 119.650 0.102 1 23 5 5 ASP H H 8.020 0.006 1 24 5 5 ASP HA H 4.630 0.006 1 25 5 5 ASP HB2 H 2.619 0.006 1 26 5 5 ASP HB3 H 2.619 0.006 1 27 5 5 ASP CA C 53.761 0.160 1 28 5 5 ASP CB C 40.866 0.160 1 29 5 5 ASP N N 119.339 0.102 1 30 6 6 LYS H H 7.711 0.006 1 31 6 6 LYS HA H 4.217 0.006 1 32 6 6 LYS HB2 H 1.709 0.006 1 33 6 6 LYS HB3 H 1.709 0.006 1 34 6 6 LYS HG2 H 1.365 0.006 2 35 6 6 LYS HG3 H 1.329 0.006 2 36 6 6 LYS HD2 H 1.381 0.006 2 37 6 6 LYS HD3 H 1.490 0.006 2 38 6 6 LYS HE2 H 2.939 0.006 1 39 6 6 LYS HE3 H 2.939 0.006 1 40 6 6 LYS CA C 56.109 0.160 1 41 6 6 LYS CB C 33.916 0.160 1 42 6 6 LYS CG C 24.939 0.160 1 43 6 6 LYS CD C 28.528 0.160 1 44 6 6 LYS CE C 42.739 0.160 1 45 6 6 LYS N N 121.265 0.102 1 46 7 7 VAL H H 8.340 0.006 1 47 7 7 VAL HA H 4.051 0.006 1 48 7 7 VAL HB H 1.934 0.006 1 49 7 7 VAL HG1 H 0.701 0.006 2 50 7 7 VAL HG2 H 0.672 0.006 2 51 7 7 VAL CA C 62.504 0.160 1 52 7 7 VAL CB C 33.738 0.160 1 53 7 7 VAL CG1 C 21.363 0.160 2 54 7 7 VAL CG2 C 21.529 0.160 2 55 7 7 VAL N N 122.743 0.102 1 56 8 8 GLU H H 8.996 0.006 1 57 8 8 GLU HA H 4.604 0.006 1 58 8 8 GLU HB2 H 1.930 0.006 2 59 8 8 GLU HB3 H 1.981 0.006 1 60 8 8 GLU HG2 H 2.235 0.006 2 61 8 8 GLU HG3 H 2.087 0.006 2 62 8 8 GLU CA C 54.083 0.160 1 63 8 8 GLU CB C 30.047 0.160 1 64 8 8 GLU CG C 36.408 0.160 1 65 8 8 GLU N N 129.254 0.102 1 66 9 9 ILE H H 8.478 0.006 1 67 9 9 ILE HA H 3.819 0.006 1 68 9 9 ILE HB H 2.100 0.006 1 69 9 9 ILE HG12 H 1.410 0.006 2 70 9 9 ILE HG13 H 1.455 0.006 2 71 9 9 ILE HG2 H 0.851 0.006 1 72 9 9 ILE HD1 H 0.585 0.006 1 73 9 9 ILE CA C 63.426 0.160 1 74 9 9 ILE CB C 34.840 0.160 1 75 9 9 ILE CG1 C 28.144 0.160 1 76 9 9 ILE CG2 C 18.064 0.160 1 77 9 9 ILE CD1 C 10.299 0.160 1 78 9 9 ILE N N 123.662 0.102 1 79 10 10 PRO HA H 4.338 0.006 1 80 10 10 PRO HB2 H 1.688 0.006 2 81 10 10 PRO HB3 H 2.395 0.006 2 82 10 10 PRO HG2 H 2.064 0.006 2 83 10 10 PRO HG3 H 1.905 0.006 2 84 10 10 PRO HD2 H 3.324 0.006 2 85 10 10 PRO HD3 H 3.784 0.006 2 86 10 10 PRO CA C 65.786 0.160 1 87 10 10 PRO CB C 31.859 0.160 1 88 10 10 PRO CG C 28.631 0.160 1 89 10 10 PRO CD C 51.218 0.160 1 90 11 11 GLN H H 7.987 0.006 1 91 11 11 GLN HA H 4.222 0.006 1 92 11 11 GLN HB2 H 1.870 0.006 2 93 11 11 GLN HB3 H 2.252 0.006 2 94 11 11 GLN HG2 H 2.211 0.006 2 95 11 11 GLN HG3 H 2.305 0.006 2 96 11 11 GLN HE21 H 6.716 0.006 2 97 11 11 GLN HE22 H 7.517 0.006 2 98 11 11 GLN C C 176.461 0.160 1 99 11 11 GLN CA C 55.805 0.160 1 100 11 11 GLN CB C 27.861 0.160 1 101 11 11 GLN CG C 32.946 0.160 1 102 11 11 GLN N N 112.602 0.102 1 103 11 11 GLN NE2 N 112.776 0.102 1 104 12 12 LEU H H 7.964 0.006 1 105 12 12 LEU HA H 3.908 0.006 1 106 12 12 LEU HB2 H 1.326 0.006 2 107 12 12 LEU HB3 H 1.637 0.006 2 108 12 12 LEU HG H 0.997 0.006 1 109 12 12 LEU HD1 H 0.170 0.006 2 110 12 12 LEU HD2 H -0.204 0.006 2 111 12 12 LEU CA C 58.115 0.160 1 112 12 12 LEU CB C 43.303 0.160 1 113 12 12 LEU CG C 26.541 0.160 1 114 12 12 LEU CD1 C 26.891 0.160 2 115 12 12 LEU CD2 C 23.310 0.160 2 116 12 12 LEU N N 119.555 0.102 1 117 13 13 VAL H H 6.577 0.006 1 118 13 13 VAL HA H 3.752 0.006 1 119 13 13 VAL HB H 1.945 0.006 1 120 13 13 VAL HG1 H 1.095 0.006 2 121 13 13 VAL HG2 H 0.940 0.006 2 122 13 13 VAL CA C 64.717 0.160 1 123 13 13 VAL CB C 32.029 0.160 1 124 13 13 VAL CG1 C 21.446 0.160 2 125 13 13 VAL CG2 C 22.706 0.160 2 126 13 13 VAL N N 112.720 0.102 1 127 14 14 GLY H H 8.919 0.006 1 128 14 14 GLY HA2 H 3.807 . 2 129 14 14 GLY HA3 H 4.348 0.006 2 130 14 14 GLY CA C 43.751 0.160 1 131 14 14 GLY N N 116.042 0.102 1 132 15 15 LYS H H 8.395 0.006 1 133 15 15 LYS HA H 5.185 0.006 1 134 15 15 LYS HB2 H 1.566 0.006 1 135 15 15 LYS HB3 H 1.566 0.006 1 136 15 15 LYS HG2 H 1.335 0.006 2 137 15 15 LYS HG3 H 1.174 0.006 2 138 15 15 LYS HD2 H 1.370 0.006 2 139 15 15 LYS HD3 H 1.426 0.006 2 140 15 15 LYS HE2 H 2.691 0.006 2 141 15 15 LYS HE3 H 2.595 0.006 2 142 15 15 LYS CA C 55.797 0.160 1 143 15 15 LYS CB C 35.159 0.160 1 144 15 15 LYS CG C 25.832 0.160 1 145 15 15 LYS CD C 29.859 0.160 1 146 15 15 LYS CE C 42.200 0.160 1 147 15 15 LYS N N 120.788 0.102 1 148 16 16 TRP H H 9.550 0.006 1 149 16 16 TRP HA H 4.915 0.006 1 150 16 16 TRP HB2 H 2.891 0.006 2 151 16 16 TRP HB3 H 2.890 0.006 2 152 16 16 TRP HD1 H 7.336 0.006 1 153 16 16 TRP HE1 H 10.749 0.006 1 154 16 16 TRP HE3 H 6.667 0.006 1 155 16 16 TRP HZ2 H 7.601 0.006 1 156 16 16 TRP HZ3 H 6.339 0.006 1 157 16 16 TRP HH2 H 7.249 0.006 1 158 16 16 TRP CA C 55.800 0.160 1 159 16 16 TRP CB C 34.179 0.160 1 160 16 16 TRP CD1 C 124.398 0.160 1 161 16 16 TRP CE3 C 115.249 0.160 1 162 16 16 TRP CZ2 C 113.054 0.160 1 163 16 16 TRP CZ3 C 119.847 0.160 1 164 16 16 TRP CH2 C 122.175 0.160 1 165 16 16 TRP N N 123.983 0.102 1 166 16 16 TRP NE1 N 129.196 0.102 1 167 17 17 ILE H H 9.390 0.006 1 168 17 17 ILE HA H 4.892 0.006 1 169 17 17 ILE HB H 1.747 0.006 1 170 17 17 ILE HG12 H 1.497 0.006 2 171 17 17 ILE HG13 H 1.116 0.006 2 172 17 17 ILE HG2 H 0.824 0.006 1 173 17 17 ILE HD1 H 0.653 0.006 1 174 17 17 ILE CA C 58.782 0.160 1 175 17 17 ILE CB C 40.584 0.160 1 176 17 17 ILE CG1 C 28.455 0.160 1 177 17 17 ILE CG2 C 17.354 0.160 1 178 17 17 ILE CD1 C 13.057 0.160 1 179 17 17 ILE N N 122.229 0.102 1 180 18 18 VAL H H 8.739 0.006 1 181 18 18 VAL HA H 3.841 0.006 1 182 18 18 VAL HB H 2.276 0.006 1 183 18 18 VAL HG1 H 0.902 0.006 2 184 18 18 VAL HG2 H 0.943 0.006 2 185 18 18 VAL CA C 64.643 0.160 1 186 18 18 VAL CB C 31.568 0.160 1 187 18 18 VAL CG1 C 23.523 0.160 2 188 18 18 VAL CG2 C 23.160 0.160 2 189 18 18 VAL N N 126.326 0.102 1 190 19 19 LYS H H 9.195 0.006 1 191 19 19 LYS HA H 4.456 0.006 1 192 19 19 LYS HB2 H 1.418 0.006 2 193 19 19 LYS HB3 H 1.811 0.006 2 194 19 19 LYS HG2 H 1.509 0.006 2 195 19 19 LYS HG3 H 1.398 0.006 2 196 19 19 LYS HD2 H 1.376 0.006 1 197 19 19 LYS HD3 H 1.376 0.006 1 198 19 19 LYS HE2 H 2.945 0.006 1 199 19 19 LYS HE3 H 2.945 0.006 1 200 19 19 LYS CA C 54.524 0.160 1 201 19 19 LYS CB C 33.173 0.160 1 202 19 19 LYS CG C 23.881 0.160 1 203 19 19 LYS CD C 28.859 0.160 1 204 19 19 LYS CE C 42.446 0.160 1 205 19 19 LYS N N 129.061 0.102 1 206 20 20 GLU H H 7.661 0.006 1 207 20 20 GLU HA H 4.390 0.006 1 208 20 20 GLU HB2 H 1.798 0.006 2 209 20 20 GLU HB3 H 1.995 0.006 2 210 20 20 GLU HG2 H 2.246 0.006 2 211 20 20 GLU HG3 H 2.065 0.006 2 212 20 20 GLU CA C 54.118 0.160 1 213 20 20 GLU CB C 33.513 0.160 1 214 20 20 GLU CG C 36.742 0.160 1 215 20 20 GLU N N 118.305 0.102 1 216 21 21 PRO HA H 4.607 0.006 1 217 21 21 PRO HB2 H 2.401 0.006 2 218 21 21 PRO HB3 H 1.934 0.006 2 219 21 21 PRO HG2 H 1.949 0.006 2 220 21 21 PRO HG3 H 1.840 0.006 2 221 21 21 PRO HD2 H 4.043 0.006 2 222 21 21 PRO HD3 H 3.418 0.006 2 223 21 21 PRO CA C 62.630 0.160 1 224 21 21 PRO CB C 34.790 0.160 1 225 21 21 PRO CG C 25.512 0.160 1 226 21 21 PRO CD C 50.294 0.160 1 227 22 22 VAL H H 8.354 0.006 1 228 22 22 VAL HA H 4.017 0.006 1 229 22 22 VAL HB H 1.974 0.006 1 230 22 22 VAL HG1 H 0.948 0.006 2 231 22 22 VAL HG2 H 1.018 0.006 2 232 22 22 VAL CA C 62.374 0.160 1 233 22 22 VAL CB C 32.937 0.160 1 234 22 22 VAL CG1 C 21.517 0.160 2 235 22 22 VAL CG2 C 21.497 0.160 2 236 22 22 VAL N N 119.998 0.102 1 237 23 23 LEU H H 8.580 0.006 1 238 23 23 LEU HA H 4.447 0.006 1 239 23 23 LEU HB2 H 1.839 0.006 2 240 23 23 LEU HB3 H 1.464 0.006 2 241 23 23 LEU HG H 1.713 0.006 1 242 23 23 LEU HD1 H 0.781 0.006 2 243 23 23 LEU HD2 H 0.737 0.006 2 244 23 23 LEU CA C 54.190 0.160 1 245 23 23 LEU CB C 42.828 0.160 1 246 23 23 LEU CG C 27.121 0.160 1 247 23 23 LEU CD1 C 25.920 0.160 2 248 23 23 LEU CD2 C 22.541 0.160 2 249 23 23 LEU N N 128.343 0.102 1 250 24 24 GLN H H 8.142 0.006 1 251 24 24 GLN HA H 4.260 0.006 1 252 24 24 GLN HB2 H 2.008 0.006 2 253 24 24 GLN HB3 H 1.865 0.006 2 254 24 24 GLN HG2 H 2.260 0.006 1 255 24 24 GLN HG3 H 2.260 0.006 1 256 24 24 GLN HE21 H 6.754 0.006 2 257 24 24 GLN HE22 H 7.441 0.006 2 258 24 24 GLN CA C 55.598 0.160 1 259 24 24 GLN CB C 30.104 0.160 1 260 24 24 GLN CG C 34.165 0.160 1 261 24 24 GLN N N 117.971 0.102 1 262 24 24 GLN NE2 N 111.709 0.102 1 263 25 25 ASP H H 8.587 0.006 1 264 25 25 ASP HA H 4.206 0.006 1 265 25 25 ASP HB2 H 2.701 0.006 2 266 25 25 ASP HB3 H 2.572 0.006 2 267 25 25 ASP CA C 55.769 0.160 1 268 25 25 ASP CB C 39.962 0.160 1 269 25 25 ASP N N 117.501 0.102 1 270 26 26 ASP H H 8.336 0.006 1 271 26 26 ASP HA H 4.335 0.006 1 272 26 26 ASP HB2 H 2.686 0.006 2 273 26 26 ASP HB3 H 2.742 0.006 2 274 26 26 ASP CA C 55.159 0.160 1 275 26 26 ASP CB C 39.737 0.160 1 276 26 26 ASP N N 112.782 0.102 1 277 27 27 PHE H H 7.599 0.006 1 278 27 27 PHE HA H 4.427 0.006 1 279 27 27 PHE HB2 H 3.020 0.006 2 280 27 27 PHE HB3 H 2.638 0.006 2 281 27 27 PHE HD1 H 7.082 0.006 3 282 27 27 PHE HD2 H 7.082 0.006 3 283 27 27 PHE HE1 H 7.269 0.006 3 284 27 27 PHE HE2 H 7.269 0.006 3 285 27 27 PHE HZ H 7.212 0.006 1 286 27 27 PHE CA C 58.011 0.160 1 287 27 27 PHE CB C 40.533 0.160 1 288 27 27 PHE CD1 C 128.390 0.160 3 289 27 27 PHE CE1 C 128.443 0.160 3 290 27 27 PHE CZ C 127.000 0.160 1 291 27 27 PHE N N 118.623 0.102 1 292 28 28 VAL H H 8.567 0.006 1 293 28 28 VAL HA H 4.500 0.006 1 294 28 28 VAL HB H 1.940 0.006 1 295 28 28 VAL HG1 H 0.880 0.006 2 296 28 28 VAL HG2 H 0.905 0.006 2 297 28 28 VAL CA C 60.900 0.160 1 298 28 28 VAL CB C 36.175 0.160 1 299 28 28 VAL CG1 C 21.030 0.160 2 300 28 28 VAL CG2 C 21.846 0.160 2 301 28 28 VAL N N 119.117 0.102 1 302 29 29 THR H H 9.012 0.006 1 303 29 29 THR HA H 5.212 0.006 1 304 29 29 THR HB H 3.653 0.006 1 305 29 29 THR HG2 H 0.886 0.006 1 306 29 29 THR CA C 62.051 0.160 1 307 29 29 THR CB C 70.541 0.160 1 308 29 29 THR CG2 C 23.484 0.160 1 309 29 29 THR N N 124.304 0.102 1 310 30 30 CYS H H 8.859 0.006 1 311 30 30 CYS HA H 5.581 0.006 1 312 30 30 CYS HB2 H 2.515 0.006 2 313 30 30 CYS HB3 H 2.552 0.006 2 314 30 30 CYS CA C 56.066 0.160 1 315 30 30 CYS CB C 31.010 0.160 1 316 30 30 CYS N N 123.969 0.102 1 317 31 31 TYR H H 9.302 0.006 1 318 31 31 TYR HA H 5.165 0.006 1 319 31 31 TYR HB2 H 2.295 0.006 2 320 31 31 TYR HB3 H 2.565 0.006 2 321 31 31 TYR HD1 H 6.578 0.006 3 322 31 31 TYR HD2 H 6.578 0.006 3 323 31 31 TYR HE1 H 6.479 0.006 3 324 31 31 TYR HE2 H 6.479 0.006 3 325 31 31 TYR CA C 57.270 0.160 1 326 31 31 TYR CB C 43.631 0.160 1 327 31 31 TYR CD2 C 129.978 0.160 3 328 31 31 TYR CE2 C 115.734 0.160 3 329 31 31 TYR N N 125.131 0.102 1 330 32 32 THR H H 9.349 0.006 1 331 32 32 THR HA H 5.122 0.006 1 332 32 32 THR HB H 3.889 0.006 1 333 32 32 THR HG2 H 1.046 0.006 1 334 32 32 THR CA C 61.828 0.160 1 335 32 32 THR CB C 70.848 0.160 1 336 32 32 THR CG2 C 21.403 0.160 1 337 32 32 THR N N 118.682 0.102 1 338 33 33 PHE H H 9.177 0.006 1 339 33 33 PHE HA H 4.844 0.006 1 340 33 33 PHE HB2 H 3.218 0.006 2 341 33 33 PHE HB3 H 2.641 0.006 2 342 33 33 PHE HD1 H 6.693 0.006 3 343 33 33 PHE HD2 H 6.693 0.006 3 344 33 33 PHE CA C 57.983 0.160 1 345 33 33 PHE CB C 40.905 0.160 1 346 33 33 PHE CD1 C 129.522 0.160 3 347 33 33 PHE N N 123.161 0.102 1 348 34 34 ASN H H 9.139 0.006 1 349 34 34 ASN HA H 5.355 0.006 1 350 34 34 ASN HB2 H 3.265 0.006 2 351 34 34 ASN HB3 H 2.871 0.006 2 352 34 34 ASN HD21 H 7.527 0.006 2 353 34 34 ASN HD22 H 6.906 0.006 2 354 34 34 ASN CA C 52.483 0.160 1 355 34 34 ASN CB C 41.443 0.160 1 356 34 34 ASN N N 119.699 0.102 1 357 34 34 ASN ND2 N 114.232 0.102 1 358 35 35 ALA H H 9.788 0.006 1 359 35 35 ALA HA H 4.167 0.006 1 360 35 35 ALA HB H 1.525 0.006 1 361 35 35 ALA CA C 54.814 0.160 1 362 35 35 ALA CB C 18.405 0.160 1 363 35 35 ALA N N 128.044 0.102 1 364 36 36 ASP H H 7.872 0.006 1 365 36 36 ASP HA H 4.437 0.006 1 366 36 36 ASP HB2 H 3.036 0.006 2 367 36 36 ASP HB3 H 2.512 0.006 2 368 36 36 ASP CA C 53.395 0.160 1 369 36 36 ASP CB C 39.512 0.160 1 370 36 36 ASP N N 116.944 0.102 1 371 37 37 LYS H H 7.511 0.006 1 372 37 37 LYS HA H 3.264 0.006 1 373 37 37 LYS HB2 H 2.141 0.006 2 374 37 37 LYS HB3 H 1.988 0.006 2 375 37 37 LYS HG2 H 1.217 0.006 2 376 37 37 LYS HG3 H 1.040 0.006 2 377 37 37 LYS HD2 H 1.375 0.006 2 378 37 37 LYS HD3 H 1.495 0.006 2 379 37 37 LYS HE2 H 2.932 0.006 1 380 37 37 LYS HE3 H 2.932 0.006 1 381 37 37 LYS CA C 59.074 0.160 1 382 37 37 LYS CB C 27.597 0.160 1 383 37 37 LYS CG C 25.399 0.160 1 384 37 37 LYS CD C 29.018 0.160 1 385 37 37 LYS CE C 42.583 0.160 1 386 37 37 LYS N N 108.202 0.102 1 387 38 38 THR H H 7.823 0.006 1 388 38 38 THR HA H 5.403 0.006 1 389 38 38 THR HB H 4.430 0.006 1 390 38 38 THR HG2 H 1.128 0.006 1 391 38 38 THR CA C 61.011 0.160 1 392 38 38 THR CB C 72.829 0.160 1 393 38 38 THR CG2 C 22.265 0.160 1 394 38 38 THR N N 107.877 0.102 1 395 39 39 TYR H H 8.503 0.006 1 396 39 39 TYR HA H 5.714 0.006 1 397 39 39 TYR HB2 H 2.922 0.006 1 398 39 39 TYR HB3 H 2.922 0.006 1 399 39 39 TYR HD1 H 6.680 0.006 3 400 39 39 TYR HD2 H 6.680 0.006 3 401 39 39 TYR HE1 H 7.081 0.006 3 402 39 39 TYR HE2 H 7.081 0.006 3 403 39 39 TYR CA C 55.742 0.160 1 404 39 39 TYR CB C 43.579 0.160 1 405 39 39 TYR CD2 C 129.570 0.160 3 406 39 39 TYR CE2 C 115.951 0.160 3 407 39 39 TYR N N 117.837 0.102 1 408 40 40 GLU H H 8.816 0.006 1 409 40 40 GLU HA H 5.253 0.006 1 410 40 40 GLU HB2 H 1.779 0.006 2 411 40 40 GLU HB3 H 1.851 0.006 2 412 40 40 GLU HG2 H 2.041 0.006 1 413 40 40 GLU HG3 H 2.041 0.006 1 414 40 40 GLU CA C 54.059 0.160 1 415 40 40 GLU CB C 34.955 0.160 1 416 40 40 GLU CG C 36.941 0.160 1 417 40 40 GLU N N 118.677 0.102 1 418 41 41 VAL H H 9.097 0.006 1 419 41 41 VAL HA H 5.159 0.006 1 420 41 41 VAL HB H 1.684 0.006 1 421 41 41 VAL HG1 H 0.932 0.006 2 422 41 41 VAL HG2 H 0.136 0.006 2 423 41 41 VAL CA C 59.540 0.160 1 424 41 41 VAL CB C 35.324 0.160 1 425 41 41 VAL CG1 C 20.283 0.160 2 426 41 41 VAL CG2 C 20.948 0.160 2 427 41 41 VAL N N 121.838 0.102 1 428 42 42 TYR H H 8.381 0.006 1 429 42 42 TYR HA H 4.815 0.006 1 430 42 42 TYR HB2 H 2.774 0.006 2 431 42 42 TYR HB3 H 2.625 0.006 2 432 42 42 TYR HD1 H 6.721 0.006 3 433 42 42 TYR HD2 H 6.721 0.006 3 434 42 42 TYR HE1 H 6.526 0.006 3 435 42 42 TYR HE2 H 6.526 0.006 3 436 42 42 TYR CA C 56.841 0.160 1 437 42 42 TYR CB C 42.293 0.160 1 438 42 42 TYR CD2 C 130.162 0.160 3 439 42 42 TYR CE2 C 115.455 0.160 3 440 42 42 TYR N N 126.740 0.102 1 441 43 43 THR H H 7.957 0.006 1 442 43 43 THR HA H 5.126 0.006 1 443 43 43 THR HB H 3.641 0.006 1 444 43 43 THR HG2 H 0.980 0.006 1 445 43 43 THR CA C 60.915 0.160 1 446 43 43 THR CB C 70.667 0.160 1 447 43 43 THR CG2 C 21.661 0.160 1 448 43 43 THR N N 122.111 0.102 1 449 44 44 GLY H H 8.282 0.006 1 450 44 44 GLY HA2 H 3.858 . 2 451 44 44 GLY HA3 H 3.796 0.006 2 452 44 44 GLY CA C 45.038 0.160 1 453 44 44 GLY N N 112.123 0.102 1 454 45 45 SER H H 8.489 0.006 1 455 45 45 SER HA H 4.736 0.006 1 456 45 45 SER HB2 H 3.818 0.006 2 457 45 45 SER HB3 H 3.755 0.006 2 458 45 45 SER CA C 55.721 0.160 1 459 45 45 SER CB C 64.234 0.160 1 460 45 45 SER N N 118.181 0.102 1 461 46 46 PRO HA H 4.278 0.006 1 462 46 46 PRO HB2 H 1.760 0.006 2 463 46 46 PRO HB3 H 2.294 0.006 2 464 46 46 PRO HG2 H 2.015 0.006 2 465 46 46 PRO HG3 H 1.906 0.006 2 466 46 46 PRO HD2 H 3.854 0.006 2 467 46 46 PRO HD3 H 3.613 0.006 2 468 46 46 PRO CA C 64.903 0.160 1 469 46 46 PRO CB C 32.100 0.160 1 470 46 46 PRO CG C 28.085 0.160 1 471 46 46 PRO CD C 51.050 0.160 1 472 47 47 LEU H H 7.724 0.006 1 473 47 47 LEU HA H 4.276 0.006 1 474 47 47 LEU HB2 H 1.479 0.006 2 475 47 47 LEU HB3 H 1.528 0.006 2 476 47 47 LEU HG H 1.453 0.006 1 477 47 47 LEU HD1 H 0.808 0.006 2 478 47 47 LEU HD2 H 0.752 0.006 2 479 47 47 LEU CA C 54.820 0.160 1 480 47 47 LEU CB C 42.497 0.160 1 481 47 47 LEU CG C 27.361 0.160 1 482 47 47 LEU CD1 C 25.248 0.160 2 483 47 47 LEU CD2 C 23.006 0.160 2 484 47 47 LEU N N 115.053 0.102 1 485 48 48 SER H H 7.468 0.006 1 486 48 48 SER HA H 4.418 0.006 1 487 48 48 SER HB2 H 3.756 0.006 2 488 48 48 SER HB3 H 3.807 0.006 2 489 48 48 SER CA C 57.896 0.160 1 490 48 48 SER CB C 64.328 0.160 1 491 48 48 SER N N 114.930 0.102 1 492 49 49 ASN H H 8.561 0.006 1 493 49 49 ASN HA H 4.683 0.006 1 494 49 49 ASN HB2 H 2.710 0.006 2 495 49 49 ASN HB3 H 2.639 0.006 2 496 49 49 ASN HD21 H 6.758 0.006 2 497 49 49 ASN HD22 H 7.428 0.006 2 498 49 49 ASN CA C 53.247 0.160 1 499 49 49 ASN CB C 39.147 0.160 1 500 49 49 ASN N N 121.801 0.102 1 501 49 49 ASN ND2 N 112.533 0.102 1 502 50 50 GLY H H 7.886 0.006 1 503 50 50 GLY HA2 H 3.722 . 2 504 50 50 GLY HA3 H 4.131 0.006 2 505 50 50 GLY CA C 45.049 0.160 1 506 50 50 GLY N N 108.685 0.102 1 507 51 51 VAL H H 8.234 0.006 1 508 51 51 VAL HA H 4.394 0.006 1 509 51 51 VAL HB H 1.965 0.006 1 510 51 51 VAL HG1 H 0.899 0.006 1 511 51 51 VAL HG2 H 0.899 0.006 1 512 51 51 VAL CA C 59.658 0.160 1 513 51 51 VAL CB C 33.484 0.160 1 514 51 51 VAL CG1 C 20.820 0.160 2 515 51 51 VAL CG2 C 20.823 0.160 2 516 51 51 VAL N N 121.162 0.102 1 517 52 52 PRO HA H 4.661 0.006 1 518 52 52 PRO HB2 H 2.014 0.006 2 519 52 52 PRO HB3 H 1.635 0.006 2 520 52 52 PRO HG2 H 1.774 0.006 2 521 52 52 PRO HG3 H 1.838 0.006 2 522 52 52 PRO HD2 H 3.613 0.006 2 523 52 52 PRO HD3 H 3.790 0.006 2 524 52 52 PRO CA C 62.893 0.160 1 525 52 52 PRO CB C 32.896 0.160 1 526 52 52 PRO CG C 27.290 0.160 1 527 52 52 PRO CD C 51.105 0.160 1 528 53 53 PHE H H 8.846 0.006 1 529 53 53 PHE HA H 4.578 0.006 1 530 53 53 PHE HB2 H 3.132 0.006 2 531 53 53 PHE HB3 H 3.026 0.006 2 532 53 53 PHE HD1 H 7.188 0.006 3 533 53 53 PHE HD2 H 7.188 0.006 3 534 53 53 PHE HE1 H 7.384 0.006 3 535 53 53 PHE HE2 H 7.384 0.006 3 536 53 53 PHE HZ H 7.340 0.006 1 537 53 53 PHE CA C 57.762 0.160 1 538 53 53 PHE CB C 40.652 0.160 1 539 53 53 PHE CD1 C 129.239 0.160 3 540 53 53 PHE CE1 C 128.956 0.160 3 541 53 53 PHE CZ C 126.798 0.160 1 542 53 53 PHE N N 123.537 0.102 1 543 54 54 ARG H H 7.776 0.006 1 544 54 54 ARG HA H 4.894 0.006 1 545 54 54 ARG HB2 H 1.718 0.006 2 546 54 54 ARG HB3 H 1.426 0.006 2 547 54 54 ARG HG2 H 1.430 0.006 1 548 54 54 ARG HG3 H 1.430 0.006 1 549 54 54 ARG HD2 H 3.061 0.006 1 550 54 54 ARG HD3 H 3.061 0.006 1 551 54 54 ARG CA C 54.601 0.160 1 552 54 54 ARG CB C 33.401 0.160 1 553 54 54 ARG CG C 28.520 0.160 1 554 54 54 ARG CD C 43.587 0.160 1 555 54 54 ARG N N 124.570 0.102 1 556 55 55 GLY H H 7.142 0.006 1 557 55 55 GLY HA2 H 4.365 . 2 558 55 55 GLY HA3 H 4.107 0.006 2 559 55 55 GLY CA C 45.542 0.160 1 560 55 55 GLY N N 107.998 0.102 1 561 56 56 THR H H 8.522 0.006 1 562 56 56 THR HA H 5.777 0.006 1 563 56 56 THR HB H 4.354 0.006 1 564 56 56 THR HG2 H 1.121 0.006 1 565 56 56 THR CA C 60.409 0.160 1 566 56 56 THR CB C 72.641 0.160 1 567 56 56 THR CG2 C 22.395 0.160 1 568 56 56 THR N N 114.021 0.102 1 569 57 57 TYR H H 8.739 0.006 1 570 57 57 TYR HA H 6.256 0.006 1 571 57 57 TYR HB2 H 2.900 0.006 2 572 57 57 TYR HB3 H 2.844 0.006 2 573 57 57 TYR HD1 H 6.808 0.006 3 574 57 57 TYR HD2 H 6.808 0.006 3 575 57 57 TYR CA C 55.645 0.160 1 576 57 57 TYR CB C 43.352 0.160 1 577 57 57 TYR CD1 C 130.714 0.160 3 578 57 57 TYR N N 115.684 0.102 1 579 58 58 ILE H H 8.972 0.006 1 580 58 58 ILE HA H 4.355 0.006 1 581 58 58 ILE HB H 1.718 0.006 1 582 58 58 ILE HG12 H 1.446 0.006 2 583 58 58 ILE HG13 H 1.070 0.006 2 584 58 58 ILE HG2 H 0.824 0.006 1 585 58 58 ILE HD1 H 0.702 0.006 1 586 58 58 ILE CA C 60.009 0.160 1 587 58 58 ILE CB C 42.925 0.160 1 588 58 58 ILE CG1 C 27.948 0.160 1 589 58 58 ILE CG2 C 17.730 0.160 1 590 58 58 ILE CD1 C 13.408 0.160 1 591 58 58 ILE N N 118.048 0.102 1 592 59 59 ILE H H 8.566 0.006 1 593 59 59 ILE HA H 5.004 0.006 1 594 59 59 ILE HB H 1.676 0.006 1 595 59 59 ILE HG12 H 1.478 0.006 1 596 59 59 ILE HG13 H 1.478 0.006 1 597 59 59 ILE HG2 H 0.727 0.006 1 598 59 59 ILE HD1 H 0.698 0.006 1 599 59 59 ILE CA C 58.275 0.160 1 600 59 59 ILE CB C 40.709 0.160 1 601 59 59 ILE CG1 C 27.912 0.160 1 602 59 59 ILE CG2 C 16.677 0.160 1 603 59 59 ILE CD1 C 14.010 0.160 1 604 59 59 ILE N N 124.887 0.102 1 605 60 60 SER H H 8.913 0.006 1 606 60 60 SER HA H 4.835 0.006 1 607 60 60 SER HB2 H 3.915 0.006 2 608 60 60 SER HB3 H 3.716 0.006 2 609 60 60 SER CA C 55.735 0.160 1 610 60 60 SER CB C 63.250 0.160 1 611 60 60 SER N N 122.768 0.102 1 612 61 61 LEU H H 8.943 0.006 1 613 61 61 LEU HA H 3.846 0.006 1 614 61 61 LEU HB2 H 1.641 0.006 1 615 61 61 LEU HB3 H 1.641 0.006 1 616 61 61 LEU HG H 1.641 0.006 1 617 61 61 LEU HD1 H 0.907 0.006 2 618 61 61 LEU HD2 H 0.853 0.006 2 619 61 61 LEU CA C 58.659 0.160 1 620 61 61 LEU CB C 41.962 0.160 1 621 61 61 LEU CG C 27.350 0.160 1 622 61 61 LEU CD1 C 24.563 0.160 2 623 61 61 LEU CD2 C 24.214 0.160 2 624 61 61 LEU N N 129.303 0.102 1 625 62 62 ASP H H 8.630 0.006 1 626 62 62 ASP HA H 4.303 0.006 1 627 62 62 ASP HB2 H 2.535 0.006 1 628 62 62 ASP HB3 H 2.535 0.006 1 629 62 62 ASP CA C 57.114 0.160 1 630 62 62 ASP CB C 40.178 0.160 1 631 62 62 ASP N N 118.454 0.102 1 632 63 63 GLU H H 7.505 0.006 1 633 63 63 GLU HA H 4.231 0.006 1 634 63 63 GLU HB2 H 2.117 0.006 1 635 63 63 GLU HB3 H 2.117 0.006 1 636 63 63 GLU HG2 H 2.128 0.006 2 637 63 63 GLU CA C 55.915 0.160 1 638 63 63 GLU CB C 31.398 0.160 1 639 63 63 GLU CG C 37.173 0.160 1 640 63 63 GLU N N 115.083 0.102 1 641 64 64 LYS H H 7.833 0.006 1 642 64 64 LYS N N 117.578 0.102 1 643 65 65 LEU H H 7.498 0.006 1 644 65 65 LEU HA H 5.150 0.006 1 645 65 65 LEU HB2 H 1.370 0.006 2 646 65 65 LEU HB3 H 1.196 0.006 2 647 65 65 LEU HG H 1.159 0.006 1 648 65 65 LEU HD1 H 0.568 0.006 2 649 65 65 LEU HD2 H 0.406 0.006 2 650 65 65 LEU CA C 53.355 0.160 1 651 65 65 LEU CB C 47.627 0.160 1 652 65 65 LEU CG C 27.242 0.160 1 653 65 65 LEU CD1 C 25.610 0.160 2 654 65 65 LEU CD2 C 24.079 0.160 2 655 65 65 LEU N N 119.527 0.102 1 656 66 66 ILE H H 8.963 0.006 1 657 66 66 ILE HA H 5.003 0.006 1 658 66 66 ILE HB H 1.123 0.006 1 659 66 66 ILE HG12 H 0.489 0.006 2 660 66 66 ILE HG13 H 1.278 0.006 2 661 66 66 ILE HG2 H 0.179 0.006 1 662 66 66 ILE HD1 H -0.036 0.006 1 663 66 66 ILE CA C 58.348 0.160 1 664 66 66 ILE CB C 42.093 0.160 1 665 66 66 ILE CG1 C 28.991 0.160 1 666 66 66 ILE CG2 C 14.935 0.160 1 667 66 66 ILE CD1 C 14.850 0.160 1 668 66 66 ILE N N 123.527 0.102 1 669 67 67 LYS H H 8.419 0.006 1 670 67 67 LYS HA H 4.407 0.006 1 671 67 67 LYS HB2 H 1.604 0.006 2 672 67 67 LYS HB3 H 1.407 0.006 2 673 67 67 LYS HG2 H 1.172 0.006 2 674 67 67 LYS HG3 H 0.980 0.006 2 675 67 67 LYS HD2 H 1.387 0.006 1 676 67 67 LYS HD3 H 1.387 0.006 1 677 67 67 LYS HE2 H 2.725 0.006 1 678 67 67 LYS HE3 H 2.725 0.006 1 679 67 67 LYS CA C 55.282 0.160 1 680 67 67 LYS CB C 36.248 0.160 1 681 67 67 LYS CG C 25.525 0.160 1 682 67 67 LYS CD C 30.377 0.160 1 683 67 67 LYS CE C 42.090 0.160 1 684 67 67 LYS N N 125.168 0.102 1 685 68 68 LEU H H 8.534 0.006 1 686 68 68 LEU HA H 4.798 0.006 1 687 68 68 LEU HB2 H 1.485 0.006 2 688 68 68 LEU HB3 H 1.427 0.006 2 689 68 68 LEU HG H 0.939 0.006 1 690 68 68 LEU HD1 H 0.422 0.006 2 691 68 68 LEU HD2 H 0.188 0.006 2 692 68 68 LEU CA C 54.830 0.160 1 693 68 68 LEU CB C 40.826 0.160 1 694 68 68 LEU CG C 28.940 0.160 1 695 68 68 LEU CD1 C 25.191 0.160 2 696 68 68 LEU CD2 C 25.279 0.160 2 697 68 68 LEU N N 123.218 0.102 1 698 69 69 TYR H H 9.511 0.006 1 699 69 69 TYR HA H 5.424 0.006 1 700 69 69 TYR HB2 H 3.115 0.006 2 701 69 69 TYR HB3 H 2.782 0.006 2 702 69 69 TYR HD1 H 6.721 0.006 3 703 69 69 TYR HD2 H 6.721 0.006 3 704 69 69 TYR HE1 H 6.523 0.006 3 705 69 69 TYR HE2 H 6.523 0.006 3 706 69 69 TYR CA C 57.166 0.160 1 707 69 69 TYR CB C 42.319 0.160 1 708 69 69 TYR CD1 C 129.971 0.160 3 709 69 69 TYR CE1 C 115.140 0.160 3 710 69 69 TYR N N 119.751 0.102 1 711 70 70 ASP H H 8.707 0.006 1 712 70 70 ASP HA H 5.042 0.006 1 713 70 70 ASP HB2 H 3.563 0.006 2 714 70 70 ASP HB3 H 2.933 0.006 2 715 70 70 ASP CA C 52.428 0.160 1 716 70 70 ASP CB C 42.210 0.160 1 717 70 70 ASP N N 120.335 0.102 1 718 71 71 LYS H H 8.553 0.006 1 719 71 71 LYS HA H 4.205 0.006 1 720 71 71 LYS HB2 H 1.889 0.006 1 721 71 71 LYS HB3 H 1.889 0.006 1 722 71 71 LYS HG2 H 1.453 0.006 2 723 71 71 LYS HG3 H 1.397 0.006 2 724 71 71 LYS HD2 H 1.617 0.006 1 725 71 71 LYS HD3 H 1.617 0.006 1 726 71 71 LYS HE2 H 2.902 0.006 1 727 71 71 LYS HE3 H 2.902 0.006 1 728 71 71 LYS CA C 58.189 0.160 1 729 71 71 LYS CB C 32.224 0.160 1 730 71 71 LYS CG C 24.829 0.160 1 731 71 71 LYS CD C 29.308 0.160 1 732 71 71 LYS CE C 42.233 0.160 1 733 71 71 LYS N N 117.975 0.102 1 734 72 72 GLU H H 8.067 0.006 1 735 72 72 GLU HA H 4.276 0.006 1 736 72 72 GLU HB2 H 1.698 0.006 2 737 72 72 GLU HB3 H 2.018 0.006 2 738 72 72 GLU HG2 H 2.116 0.006 1 739 72 72 GLU HG3 H 2.116 0.006 1 740 72 72 GLU CA C 55.823 0.160 1 741 72 72 GLU CB C 29.639 0.160 1 742 72 72 GLU CG C 37.121 0.160 1 743 72 72 GLU N N 119.779 0.102 1 744 73 73 GLU H H 8.163 0.006 1 745 73 73 GLU HA H 3.606 0.006 1 746 73 73 GLU HB2 H 2.051 0.006 2 747 73 73 GLU HB3 H 2.098 0.006 2 748 73 73 GLU HG2 H 1.946 0.006 1 749 73 73 GLU HG3 H 1.946 0.006 1 750 73 73 GLU CA C 58.091 0.160 1 751 73 73 GLU CB C 26.900 0.160 1 752 73 73 GLU CG C 36.945 0.160 1 753 73 73 GLU N N 112.572 0.102 1 754 74 74 HIS H H 8.663 0.006 1 755 74 74 HIS HA H 4.872 0.006 1 756 74 74 HIS HB2 H 3.237 0.006 2 757 74 74 HIS HB3 H 3.201 0.006 2 758 74 74 HIS HD2 H 7.165 0.006 1 759 74 74 HIS HE1 H 8.470 0.006 1 760 74 74 HIS CA C 54.491 0.160 1 761 74 74 HIS CB C 28.650 0.160 1 762 74 74 HIS CD2 C 116.752 0.160 1 763 74 74 HIS CE1 C 132.728 0.160 1 764 74 74 HIS N N 118.561 0.102 1 765 75 75 CYS H H 8.939 0.006 1 766 75 75 CYS HA H 4.050 0.006 1 767 75 75 CYS HB2 H 2.378 0.006 2 768 75 75 CYS CA C 58.539 0.160 1 769 75 75 CYS CB C 26.305 0.160 1 770 75 75 CYS N N 126.459 0.102 1 771 76 76 THR H H 9.052 0.006 1 772 76 76 THR HA H 4.115 0.006 1 773 76 76 THR HB H 4.058 0.006 1 774 76 76 THR HG2 H 1.219 0.006 1 775 76 76 THR CA C 62.701 0.160 1 776 76 76 THR CB C 68.451 0.160 1 777 76 76 THR CG2 C 24.006 0.160 1 778 76 76 THR N N 123.868 0.102 1 779 77 77 GLU H H 7.257 0.006 1 780 77 77 GLU HA H 4.175 0.006 1 781 77 77 GLU HB2 H 1.914 0.006 2 782 77 77 GLU HB3 H 1.456 0.006 2 783 77 77 GLU HG2 H 2.194 0.006 1 784 77 77 GLU HG3 H 2.194 0.006 1 785 77 77 GLU CA C 54.697 0.160 1 786 77 77 GLU CB C 34.100 0.160 1 787 77 77 GLU CG C 36.378 0.160 1 788 77 77 GLU N N 120.185 0.102 1 789 78 78 GLN H H 8.845 0.006 1 790 78 78 GLN HA H 4.697 0.006 1 791 78 78 GLN HB2 H 1.624 0.006 2 792 78 78 GLN HB3 H 1.434 0.006 2 793 78 78 GLN HG2 H 1.816 0.006 2 794 78 78 GLN HG3 H 1.904 0.006 2 795 78 78 GLN HE21 H 7.249 0.006 2 796 78 78 GLN HE22 H 6.418 0.006 2 797 78 78 GLN CA C 53.933 0.160 1 798 78 78 GLN CB C 31.842 0.160 1 799 78 78 GLN CG C 33.276 0.160 1 800 78 78 GLN N N 118.401 0.102 1 801 78 78 GLN NE2 N 110.657 0.102 1 802 79 79 TYR H H 8.302 0.006 1 803 79 79 TYR HA H 4.850 0.006 1 804 79 79 TYR HB2 H 2.107 0.006 2 805 79 79 TYR HB3 H 1.137 0.006 2 806 79 79 TYR CA C 55.999 0.160 1 807 79 79 TYR CB C 41.813 0.160 1 808 79 79 TYR N N 116.069 0.102 1 809 80 80 HIS H H 9.440 0.006 1 810 80 80 HIS HA H 5.173 0.006 1 811 80 80 HIS HB2 H 3.203 0.006 2 812 80 80 HIS HB3 H 2.997 0.006 2 813 80 80 HIS HD2 H 7.231 0.006 1 814 80 80 HIS HE1 H 8.530 0.006 1 815 80 80 HIS CA C 55.121 0.160 1 816 80 80 HIS CB C 29.720 0.160 1 817 80 80 HIS CD2 C 117.086 0.160 1 818 80 80 HIS CE1 C 133.726 0.160 1 819 80 80 HIS N N 119.747 0.102 1 820 81 81 ILE H H 8.971 0.006 1 821 81 81 ILE HA H 4.220 0.006 1 822 81 81 ILE HB H 1.524 0.006 1 823 81 81 ILE HG12 H 1.415 0.006 2 824 81 81 ILE HG13 H 0.517 0.006 2 825 81 81 ILE HG2 H 0.665 0.006 1 826 81 81 ILE HD1 H 0.419 0.006 1 827 81 81 ILE CA C 61.739 0.160 1 828 81 81 ILE CB C 38.354 0.160 1 829 81 81 ILE CG1 C 27.429 0.160 1 830 81 81 ILE CG2 C 20.222 0.160 1 831 81 81 ILE CD1 C 13.377 0.160 1 832 81 81 ILE N N 126.268 0.102 1 833 82 82 LEU H H 8.274 0.006 1 834 82 82 LEU HA H 4.094 0.006 1 835 82 82 LEU HB2 H 1.266 0.006 2 836 82 82 LEU HB3 H 1.526 0.006 2 837 82 82 LEU HG H 1.480 0.006 1 838 82 82 LEU HD1 H 0.625 0.006 2 839 82 82 LEU HD2 H 0.775 0.006 2 840 82 82 LEU CA C 55.392 0.160 1 841 82 82 LEU CB C 43.115 0.160 1 842 82 82 LEU CG C 27.797 0.160 1 843 82 82 LEU CD1 C 22.764 0.160 2 844 82 82 LEU CD2 C 25.676 0.160 2 845 82 82 LEU N N 127.552 0.102 1 846 83 83 LYS H H 7.208 0.006 1 847 83 83 LYS HA H 4.200 0.006 1 848 83 83 LYS HB2 H 1.891 0.006 2 849 83 83 LYS HB3 H 1.200 0.006 2 850 83 83 LYS HG2 H 1.204 0.006 2 851 83 83 LYS HG3 H 1.444 0.006 2 852 83 83 LYS HD2 H 1.623 0.006 2 853 83 83 LYS HD3 H 1.390 0.006 2 854 83 83 LYS HE2 H 2.974 0.006 2 855 83 83 LYS HE3 H 2.775 0.006 2 856 83 83 LYS CA C 55.693 0.160 1 857 83 83 LYS CB C 36.922 0.160 1 858 83 83 LYS CG C 25.834 0.160 1 859 83 83 LYS CD C 30.483 0.160 1 860 83 83 LYS CE C 42.977 0.160 1 861 83 83 LYS N N 115.809 0.102 1 862 84 84 LEU H H 9.677 0.006 1 863 84 84 LEU HA H 4.834 0.006 1 864 84 84 LEU HB2 H 1.446 0.006 2 865 84 84 LEU HB3 H 1.480 0.006 2 866 84 84 LEU HD1 H 0.612 0.006 2 867 84 84 LEU HD2 H 0.838 0.006 2 868 84 84 LEU CA C 53.614 0.160 1 869 84 84 LEU CB C 43.767 0.160 1 870 84 84 LEU CD1 C 26.856 0.160 2 871 84 84 LEU CD2 C 24.425 0.160 2 872 84 84 LEU N N 129.953 0.102 1 873 85 85 THR H H 9.203 0.006 1 874 85 85 THR HA H 4.897 0.006 1 875 85 85 THR HG2 H 1.194 0.006 1 876 85 85 THR CA C 58.717 0.160 1 877 85 85 THR CB C 72.356 0.160 1 878 85 85 THR CG2 C 22.661 0.160 1 879 85 85 THR N N 119.648 0.102 1 880 86 86 SER H H 8.457 0.006 1 881 86 86 SER HA H 4.165 0.006 1 882 86 86 SER HB2 H 3.913 0.006 2 883 86 86 SER HB3 H 3.781 0.006 2 884 86 86 SER CA C 60.370 0.160 1 885 86 86 SER CB C 63.258 0.160 1 886 86 86 SER N N 108.790 0.102 1 887 87 87 LYS H H 7.873 0.006 1 888 87 87 LYS HA H 4.514 0.006 1 889 87 87 LYS HB2 H 1.809 0.006 2 890 87 87 LYS HB3 H 1.584 0.006 2 891 87 87 LYS HG2 H 1.294 0.006 2 892 87 87 LYS HG3 H 1.366 0.006 2 893 87 87 LYS HD2 H 1.575 0.006 1 894 87 87 LYS HD3 H 1.575 0.006 1 895 87 87 LYS HE2 H 2.867 0.006 1 896 87 87 LYS HE3 H 2.867 0.006 1 897 87 87 LYS CA C 56.479 0.160 1 898 87 87 LYS CB C 36.364 0.160 1 899 87 87 LYS CG C 25.000 0.160 1 900 87 87 LYS CD C 29.140 0.160 1 901 87 87 LYS CE C 42.226 0.160 1 902 87 87 LYS N N 116.161 0.102 1 903 88 88 GLU H H 7.879 0.006 1 904 88 88 GLU HA H 5.463 0.006 1 905 88 88 GLU HB2 H 1.876 0.006 2 906 88 88 GLU HB3 H 1.816 0.006 2 907 88 88 GLU HG2 H 1.970 0.006 2 908 88 88 GLU HG3 H 2.132 0.006 2 909 88 88 GLU CA C 55.595 0.160 1 910 88 88 GLU CB C 35.601 0.160 1 911 88 88 GLU CG C 37.546 0.160 1 912 88 88 GLU N N 119.485 0.102 1 913 89 89 MET H H 8.577 0.006 1 914 89 89 MET HA H 4.940 0.006 1 915 89 89 MET HB2 H 0.989 0.006 2 916 89 89 MET HB3 H 0.719 0.006 2 917 89 89 MET HG2 H 1.219 0.006 2 918 89 89 MET HG3 H 2.121 0.006 2 919 89 89 MET HE H 0.012 0.006 1 920 89 89 MET CA C 53.785 0.160 1 921 89 89 MET CB C 36.210 0.160 1 922 89 89 MET CG C 28.541 0.160 1 923 89 89 MET CE C 12.651 0.160 1 924 89 89 MET N N 122.595 0.102 1 925 90 90 LYS H H 8.398 0.006 1 926 90 90 LYS HA H 4.795 0.006 1 927 90 90 LYS HB2 H 1.440 0.006 2 928 90 90 LYS HB3 H 1.810 0.006 2 929 90 90 LYS HG2 H 1.185 0.006 2 930 90 90 LYS HG3 H 1.239 0.006 2 931 90 90 LYS HD2 H 1.527 0.006 1 932 90 90 LYS HD3 H 1.527 0.006 1 933 90 90 LYS HE2 H 2.727 0.006 1 934 90 90 LYS HE3 H 2.727 0.006 1 935 90 90 LYS CA C 55.353 0.160 1 936 90 90 LYS CB C 36.763 0.160 1 937 90 90 LYS CG C 26.364 0.160 1 938 90 90 LYS CD C 29.831 0.160 1 939 90 90 LYS CE C 42.226 0.160 1 940 90 90 LYS N N 124.449 0.102 1 941 91 91 TRP H H 9.114 0.006 1 942 91 91 TRP HA H 5.514 0.006 1 943 91 91 TRP HB2 H 2.587 0.006 2 944 91 91 TRP HB3 H 2.590 0.006 2 945 91 91 TRP HD1 H 6.430 0.006 1 946 91 91 TRP HE1 H 8.705 0.006 1 947 91 91 TRP HE3 H 6.392 0.006 1 948 91 91 TRP HZ2 H 6.207 0.006 1 949 91 91 TRP HZ3 H 5.524 0.006 1 950 91 91 TRP HH2 H 6.704 0.006 1 951 91 91 TRP CA C 52.510 0.160 1 952 91 91 TRP CB C 34.752 0.160 1 953 91 91 TRP CD1 C 127.015 0.160 1 954 91 91 TRP CE3 C 117.658 0.160 1 955 91 91 TRP CZ2 C 108.929 0.160 1 956 91 91 TRP CZ3 C 120.669 0.160 1 957 91 91 TRP CH2 C 124.975 0.160 1 958 91 91 TRP N N 125.457 0.102 1 959 91 91 TRP NE1 N 122.222 0.102 1 960 92 92 GLU H H 9.129 0.006 1 961 92 92 GLU HA H 4.875 0.006 1 962 92 92 GLU HB2 H 2.008 0.006 1 963 92 92 GLU HB3 H 2.008 0.006 1 964 92 92 GLU HG2 H 2.338 0.006 2 965 92 92 GLU HG3 H 2.108 0.006 2 966 92 92 GLU C C 176.109 0.160 1 967 92 92 GLU CA C 53.610 0.160 1 968 92 92 GLU CB C 33.384 0.160 1 969 92 92 GLU CG C 36.922 0.160 1 970 92 92 GLU N N 123.111 0.102 1 971 93 93 ASN H H 9.676 0.006 1 972 93 93 ASN HA H 4.403 0.006 1 973 93 93 ASN HB2 H 2.542 0.006 2 974 93 93 ASN HB3 H 2.975 0.006 2 975 93 93 ASN HD21 H 7.952 0.006 2 976 93 93 ASN HD22 H 7.647 0.006 2 977 93 93 ASN CA C 54.992 0.160 1 978 93 93 ASN CB C 37.603 0.160 1 979 93 93 ASN N N 126.757 0.102 1 980 93 93 ASN ND2 N 116.812 0.102 1 981 94 94 ALA H H 8.563 0.006 1 982 94 94 ALA HA H 4.205 0.006 1 983 94 94 ALA HB H 0.738 0.006 1 984 94 94 ALA CA C 52.062 0.160 1 985 94 94 ALA CB C 19.010 0.160 1 986 94 94 ALA N N 130.509 0.102 1 987 95 95 SER H H 8.343 0.006 1 988 95 95 SER HA H 4.545 0.006 1 989 95 95 SER HB2 H 3.457 0.006 2 990 95 95 SER HB3 H 3.628 0.006 2 991 95 95 SER CA C 54.544 0.160 1 992 95 95 SER CB C 63.081 0.160 1 993 95 95 SER N N 114.601 0.102 1 994 96 96 PRO HA H 4.304 0.006 1 995 96 96 PRO HB2 H 1.864 0.006 2 996 96 96 PRO HB3 H 2.269 0.006 2 997 96 96 PRO HG2 H 1.877 0.006 1 998 96 96 PRO HG3 H 1.877 0.006 1 999 96 96 PRO HD2 H 3.503 0.006 2 1000 96 96 PRO HD3 H 3.277 0.006 2 1001 96 96 PRO CA C 64.589 0.160 1 1002 96 96 PRO CB C 32.258 0.160 1 1003 96 96 PRO CG C 27.420 0.160 1 1004 96 96 PRO CD C 50.304 0.160 1 1005 97 97 LYS H H 8.267 0.006 1 1006 97 97 LYS HA H 4.148 0.006 1 1007 97 97 LYS HB2 H 1.771 0.006 2 1008 97 97 LYS HB3 H 1.699 0.006 2 1009 97 97 LYS HG2 H 1.292 0.006 1 1010 97 97 LYS HG3 H 1.292 0.006 1 1011 97 97 LYS HD2 H 1.567 0.006 2 1012 97 97 LYS HD3 H 1.771 0.006 2 1013 97 97 LYS HE2 H 2.973 0.006 1 1014 97 97 LYS HE3 H 2.973 0.006 1 1015 97 97 LYS CA C 57.447 0.160 1 1016 97 97 LYS CB C 31.991 0.160 1 1017 97 97 LYS CG C 25.003 0.160 1 1018 97 97 LYS CD C 29.482 0.160 1 1019 97 97 LYS CE C 42.509 0.160 1 1020 97 97 LYS N N 118.117 0.102 1 1021 98 98 ASP H H 8.333 0.006 1 1022 98 98 ASP HA H 4.325 0.006 1 1023 98 98 ASP HB2 H 2.875 0.006 2 1024 98 98 ASP HB3 H 2.541 0.006 2 1025 98 98 ASP CA C 54.598 0.160 1 1026 98 98 ASP CB C 40.782 0.160 1 1027 98 98 ASP N N 119.820 0.102 1 1028 99 99 GLY H H 7.907 0.006 1 1029 99 99 GLY HA2 H 3.670 . 2 1030 99 99 GLY HA3 H 4.091 0.006 2 1031 99 99 GLY CA C 45.636 0.160 1 1032 99 99 GLY N N 107.593 0.102 1 1033 100 100 ASN H H 8.557 0.006 1 1034 100 100 ASN HA H 4.720 0.006 1 1035 100 100 ASN HB2 H 2.897 0.006 2 1036 100 100 ASN HB3 H 2.650 0.006 2 1037 100 100 ASN HD21 H 6.824 0.006 2 1038 100 100 ASN HD22 H 7.799 0.006 2 1039 100 100 ASN C C 175.832 0.160 1 1040 100 100 ASN CA C 53.853 0.160 1 1041 100 100 ASN CB C 38.772 0.160 1 1042 100 100 ASN N N 119.859 0.102 1 1043 100 100 ASN ND2 N 115.644 0.102 1 1044 101 101 SER H H 8.526 0.006 1 1045 101 101 SER HA H 4.533 0.006 1 1046 101 101 SER HB2 H 3.923 0.006 2 1047 101 101 SER HB3 H 3.989 0.006 2 1048 101 101 SER C C 175.075 0.160 1 1049 101 101 SER CA C 57.658 0.160 1 1050 101 101 SER CB C 64.927 0.160 1 1051 101 101 SER N N 117.380 0.102 1 1052 102 102 ASP H H 8.474 0.006 1 1053 102 102 ASP HA H 4.606 0.006 1 1054 102 102 ASP HB2 H 2.559 0.006 2 1055 102 102 ASP HB3 H 3.049 0.006 2 1056 102 102 ASP C C 177.297 0.160 1 1057 102 102 ASP CA C 55.558 0.160 1 1058 102 102 ASP CB C 40.668 0.160 1 1059 102 102 ASP N N 123.193 0.102 1 1060 103 103 LYS H H 8.159 0.006 1 1061 103 103 LYS HA H 5.397 0.006 1 1062 103 103 LYS HB2 H 1.206 0.006 2 1063 103 103 LYS HB3 H 1.530 0.006 2 1064 103 103 LYS HG2 H 1.357 0.006 2 1065 103 103 LYS HG3 H 1.612 0.006 2 1066 103 103 LYS HD2 H 1.610 0.006 2 1067 103 103 LYS HD3 H 1.428 0.006 2 1068 103 103 LYS HE2 H 3.200 0.006 2 1069 103 103 LYS HE3 H 3.387 0.006 2 1070 103 103 LYS CA C 55.561 0.160 1 1071 103 103 LYS CB C 39.951 0.160 1 1072 103 103 LYS CG C 25.995 0.160 1 1073 103 103 LYS CD C 30.018 0.160 1 1074 103 103 LYS CE C 43.134 0.160 1 1075 103 103 LYS N N 117.188 0.102 1 1076 104 104 ARG H H 8.714 0.006 1 1077 104 104 ARG HA H 4.808 0.006 1 1078 104 104 ARG HB2 H 1.602 0.006 2 1079 104 104 ARG HB3 H 1.751 0.006 2 1080 104 104 ARG HG2 H 1.516 0.006 2 1081 104 104 ARG HG3 H 1.656 0.006 2 1082 104 104 ARG HD2 H 2.796 0.006 2 1083 104 104 ARG HD3 H 2.952 0.006 2 1084 104 104 ARG C C 174.517 0.160 1 1085 104 104 ARG CA C 55.684 0.160 1 1086 104 104 ARG CB C 33.949 0.160 1 1087 104 104 ARG CG C 27.215 0.160 1 1088 104 104 ARG CD C 41.555 0.160 1 1089 104 104 ARG N N 122.088 0.102 1 1090 105 105 LEU H H 9.414 0.006 1 1091 105 105 LEU HA H 5.489 0.006 1 1092 105 105 LEU HB2 H 1.664 0.006 2 1093 105 105 LEU HB3 H 0.907 0.006 2 1094 105 105 LEU HG H 0.926 0.006 1 1095 105 105 LEU HD1 H -0.954 0.006 1 1096 105 105 LEU HD2 H -0.186 0.006 1 1097 105 105 LEU CA C 55.142 0.160 1 1098 105 105 LEU CB C 45.852 0.160 1 1099 105 105 LEU CG C 28.766 0.160 1 1100 105 105 LEU CD1 C 24.914 0.160 2 1101 105 105 LEU CD2 C 28.426 0.160 2 1102 105 105 LEU N N 126.226 0.102 1 1103 106 106 GLU H H 9.087 0.006 1 1104 106 106 GLU HA H 5.345 0.006 1 1105 106 106 GLU HB2 H 2.027 0.006 2 1106 106 106 GLU HB3 H 1.725 0.006 2 1107 106 106 GLU HG2 H 2.342 0.006 2 1108 106 106 GLU HG3 H 2.214 0.006 2 1109 106 106 GLU CA C 54.248 0.160 1 1110 106 106 GLU CB C 34.552 0.160 1 1111 106 106 GLU CG C 37.333 0.160 1 1112 106 106 GLU N N 120.408 0.102 1 1113 107 107 LYS H H 7.497 0.006 1 1114 107 107 LYS HA H 3.474 0.006 1 1115 107 107 LYS HB2 H 1.198 0.006 2 1116 107 107 LYS HB3 H 0.147 0.006 2 1117 107 107 LYS HG2 H 0.078 0.006 1 1118 107 107 LYS HG3 H 0.078 0.006 1 1119 107 107 LYS HD2 H 1.004 0.006 2 1120 107 107 LYS HD3 H 0.946 0.006 2 1121 107 107 LYS HE2 H 2.422 0.006 2 1122 107 107 LYS HE3 H 2.615 0.006 2 1123 107 107 LYS CA C 56.904 0.160 1 1124 107 107 LYS CB C 32.373 0.160 1 1125 107 107 LYS CG C 25.063 0.160 1 1126 107 107 LYS CD C 28.600 0.160 1 1127 107 107 LYS CE C 42.965 0.160 1 1128 107 107 LYS N N 127.864 0.102 1 1129 108 108 TYR H H 8.699 0.006 1 1130 108 108 TYR HA H 4.441 0.006 1 1131 108 108 TYR HB2 H 2.671 0.006 2 1132 108 108 TYR HB3 H 2.637 0.006 2 1133 108 108 TYR HD1 H 6.913 0.006 3 1134 108 108 TYR HD2 H 6.913 0.006 3 1135 108 108 TYR HE1 H 6.682 0.006 3 1136 108 108 TYR HE2 H 6.682 0.006 3 1137 108 108 TYR CA C 57.519 0.160 1 1138 108 108 TYR CB C 40.123 0.160 1 1139 108 108 TYR CD1 C 130.035 0.160 3 1140 108 108 TYR CE1 C 115.692 0.160 3 1141 108 108 TYR N N 127.870 0.102 1 1142 109 109 ASN H H 8.065 0.006 1 1143 109 109 ASN HA H 4.576 0.006 1 1144 109 109 ASN HB2 H 2.404 0.006 2 1145 109 109 ASN HB3 H 2.608 0.006 2 1146 109 109 ASN HD21 H 6.732 0.006 2 1147 109 109 ASN HD22 H 7.440 0.006 2 1148 109 109 ASN CA C 53.020 0.160 1 1149 109 109 ASN CB C 40.596 0.160 1 1150 109 109 ASN N N 123.534 0.102 1 1151 109 109 ASN ND2 N 113.078 0.102 1 1152 110 110 ASP H H 7.432 0.006 1 1153 110 110 ASP HA H 4.201 0.006 1 1154 110 110 ASP HB2 H 2.539 0.006 2 1155 110 110 ASP HB3 H 2.346 0.006 2 1156 110 110 ASP CA C 55.702 0.160 1 1157 110 110 ASP CB C 42.256 0.160 1 1158 110 110 ASP N N 125.826 0.102 1 stop_ save_