data_18966 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Global folded of the type IV pilin ComP from Neisseria meningitidis ; _BMRB_accession_number 18966 _BMRB_flat_file_name bmr18966.str _Entry_type original _Submission_date 2013-01-21 _Accession_date 2013-01-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'low resolution solution structure' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Simpson Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 605 "13C chemical shifts" 466 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-28 update BMRB 'update entry citation' 2013-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Specific DNA recognition mediated by a type IV pilin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23386723 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cehovin Ana . . 2 Simpson Peter J. . 3 McDowell Melanie A. . 4 Brown Daniel R. . 5 Noschese Rossella . . 6 Pallett Mitchell . . 7 Brady Jacob . . 8 Baldwin Geoffrey S. . 9 Lea Susan M. . 10 Matthews Stephen J. . 11 Pelicic Vladimir . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3065 _Page_last 3070 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ComP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ComP $ComP 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_ComP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ComP _Molecular_mass 13512.874 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; ISEFEKAKINAVRAALLENA HFMEKFYLQNGRFKQTSTKW PSLPIKEAEGFCIRLNGIAR GALDSKFMLKAVAIDKDKNP FIIKMNENLVTFICKKSASS CSDGLDYFKGNDKDCKLFK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 SER 3 3 GLU 4 4 PHE 5 5 GLU 6 6 LYS 7 7 ALA 8 8 LYS 9 9 ILE 10 10 ASN 11 11 ALA 12 12 VAL 13 13 ARG 14 14 ALA 15 15 ALA 16 16 LEU 17 17 LEU 18 18 GLU 19 19 ASN 20 20 ALA 21 21 HIS 22 22 PHE 23 23 MET 24 24 GLU 25 25 LYS 26 26 PHE 27 27 TYR 28 28 LEU 29 29 GLN 30 30 ASN 31 31 GLY 32 32 ARG 33 33 PHE 34 34 LYS 35 35 GLN 36 36 THR 37 37 SER 38 38 THR 39 39 LYS 40 40 TRP 41 41 PRO 42 42 SER 43 43 LEU 44 44 PRO 45 45 ILE 46 46 LYS 47 47 GLU 48 48 ALA 49 49 GLU 50 50 GLY 51 51 PHE 52 52 CYS 53 53 ILE 54 54 ARG 55 55 LEU 56 56 ASN 57 57 GLY 58 58 ILE 59 59 ALA 60 60 ARG 61 61 GLY 62 62 ALA 63 63 LEU 64 64 ASP 65 65 SER 66 66 LYS 67 67 PHE 68 68 MET 69 69 LEU 70 70 LYS 71 71 ALA 72 72 VAL 73 73 ALA 74 74 ILE 75 75 ASP 76 76 LYS 77 77 ASP 78 78 LYS 79 79 ASN 80 80 PRO 81 81 PHE 82 82 ILE 83 83 ILE 84 84 LYS 85 85 MET 86 86 ASN 87 87 GLU 88 88 ASN 89 89 LEU 90 90 VAL 91 91 THR 92 92 PHE 93 93 ILE 94 94 CYS 95 95 LYS 96 96 LYS 97 97 SER 98 98 ALA 99 99 SER 100 100 SER 101 101 CYS 102 102 SER 103 103 ASP 104 104 GLY 105 105 LEU 106 106 ASP 107 107 TYR 108 108 PHE 109 109 LYS 110 110 GLY 111 111 ASN 112 112 ASP 113 113 LYS 114 114 ASP 115 115 CYS 116 116 LYS 117 117 LEU 118 118 PHE 119 119 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2M3K "Global Fold Of The Type Iv Pilin Comp From Neisseria Meningitidis" 100.00 119 100.00 100.00 8.53e-80 EMBL CAM07712 "putative pilin [Neisseria meningitidis Z2491]" 96.64 149 98.26 98.26 4.32e-76 EMBL CAM11151 "putative pilin [Neisseria meningitidis FAM18]" 96.64 149 99.13 99.13 1.26e-76 EMBL CAX50978 "minor pilin ComP [Neisseria meningitidis 8013]" 96.64 149 100.00 100.00 2.20e-77 EMBL CBA03591 "putative type IV pilus protein [Neisseria meningitidis alpha14]" 96.64 149 99.13 99.13 1.19e-76 EMBL CBN88156 "putative pilin [Neisseria lactamica 020-06]" 96.64 149 97.39 97.39 6.67e-75 GB AAF62338 "type IV pilin-related protein [Neisseria meningitidis MC58]" 96.64 149 99.13 99.13 1.19e-76 GB AAW89839 "pilin [Neisseria gonorrhoeae FA 1090]" 96.64 149 99.13 99.13 1.19e-76 GB ABX72399 "type IV pilin-related protein [Neisseria meningitidis 053442]" 96.64 149 99.13 99.13 1.19e-76 GB ADO32435 "hypothetical protein NMBB_2312B [Neisseria meningitidis alpha710]" 96.64 149 99.13 99.13 1.19e-76 GB ADY94460 "hypothetical protein NMBG2136_1796 [Neisseria meningitidis G2136]" 96.64 149 99.13 99.13 1.26e-76 REF NP_275008 "type IV pilin-like protein [Neisseria meningitidis MC58]" 96.64 149 99.13 99.13 1.19e-76 REF WP_002214937 "MULTISPECIES: pilus assembly protein PilE [Neisseria]" 96.64 149 99.13 99.13 1.19e-76 REF WP_002218144 "prepilin-type N-terminal cleavage/methylation domain-containing protein [Neisseria meningitidis]" 96.64 149 100.00 100.00 2.20e-77 REF WP_002221685 "prepilin-type cleavage/methylation protein [Neisseria meningitidis]" 96.64 149 99.13 99.13 1.26e-76 REF WP_002233205 "minor pilin ComP [Neisseria meningitidis]" 96.64 149 98.26 99.13 7.06e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ComP b-proteobacteria 487 Bacteria . Neisseria meningitidis 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 $ComP 'recombinant technology' . Escherichia coli . n/a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details COmP loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ComP . mM 0.1 0.5 '[U-100% 13C; U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.7 . pH pressure 1 . atm temperature 310 . 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 '3D HCCH-TOCSY' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ComP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.663 0.000 1 2 3 3 GLU HA H 4.075 0.000 1 3 3 3 GLU HB2 H 2.007 0.000 2 4 3 3 GLU HB3 H 2.007 0.000 2 5 3 3 GLU HG2 H 2.320 0.000 2 6 3 3 GLU HG3 H 2.320 0.000 2 7 3 3 GLU C C 178.915 0.000 1 8 3 3 GLU CA C 59.945 0.000 1 9 3 3 GLU CB C 29.360 0.000 1 10 3 3 GLU CG C 36.172 0.000 1 11 4 4 PHE H H 8.106 0.000 1 12 4 4 PHE HA H 4.475 0.000 1 13 4 4 PHE HB2 H 3.106 0.000 2 14 4 4 PHE HB3 H 3.138 0.000 2 15 4 4 PHE HD1 H 7.310 0.000 3 16 4 4 PHE HD2 H 7.310 0.000 3 17 4 4 PHE HE1 H 7.046 0.000 3 18 4 4 PHE HE2 H 7.046 0.000 3 19 4 4 PHE HZ H 6.809 0.000 1 20 4 4 PHE C C 178.124 0.000 1 21 4 4 PHE CA C 60.166 0.000 1 22 4 4 PHE CB C 39.236 0.000 1 23 4 4 PHE CD1 C 131.677 0.000 3 24 4 4 PHE CD2 C 131.677 0.000 3 25 4 4 PHE CE1 C 129.490 0.000 3 26 4 4 PHE CE2 C 129.490 0.000 3 27 4 4 PHE CZ C 130.583 0.000 1 28 4 4 PHE N N 119.447 0.000 1 29 5 5 GLU H H 7.893 0.000 1 30 5 5 GLU HA H 4.036 0.000 1 31 5 5 GLU HB2 H 1.885 0.000 2 32 5 5 GLU HB3 H 2.315 0.000 2 33 5 5 GLU HG2 H 2.422 0.000 2 34 5 5 GLU HG3 H 2.422 0.000 2 35 5 5 GLU C C 178.285 0.000 1 36 5 5 GLU CA C 59.429 0.000 1 37 5 5 GLU CB C 30.171 0.000 1 38 5 5 GLU CG C 37.425 0.000 1 39 5 5 GLU N N 120.904 0.000 1 40 6 6 LYS H H 8.502 0.000 1 41 6 6 LYS HA H 3.771 0.000 1 42 6 6 LYS HB2 H 1.918 0.000 2 43 6 6 LYS HB3 H 1.918 0.000 2 44 6 6 LYS HG2 H 1.428 0.000 2 45 6 6 LYS HG3 H 1.598 0.000 2 46 6 6 LYS HD2 H 1.735 0.000 2 47 6 6 LYS HD3 H 1.735 0.000 2 48 6 6 LYS HE2 H 2.905 0.000 2 49 6 6 LYS HE3 H 2.905 0.000 2 50 6 6 LYS C C 177.824 0.000 1 51 6 6 LYS CA C 60.755 0.000 1 52 6 6 LYS CB C 32.603 0.000 1 53 6 6 LYS CG C 25.885 0.000 1 54 6 6 LYS CD C 29.436 0.000 1 55 6 6 LYS CE C 41.907 0.000 1 56 6 6 LYS N N 119.956 0.000 1 57 7 7 ALA H H 7.929 0.000 1 58 7 7 ALA HA H 4.201 0.000 1 59 7 7 ALA HB H 1.537 0.000 1 60 7 7 ALA C C 180.808 0.000 1 61 7 7 ALA CA C 55.891 0.000 1 62 7 7 ALA CB C 17.863 0.000 1 63 7 7 ALA N N 120.338 0.000 1 64 8 8 LYS H H 7.550 0.000 1 65 8 8 LYS HA H 4.146 0.000 1 66 8 8 LYS HB2 H 2.013 0.000 2 67 8 8 LYS HB3 H 2.013 0.000 2 68 8 8 LYS HG2 H 1.526 0.000 2 69 8 8 LYS HG3 H 1.623 0.000 2 70 8 8 LYS HD2 H 1.940 0.000 2 71 8 8 LYS HD3 H 1.940 0.000 2 72 8 8 LYS HE2 H 3.138 0.000 2 73 8 8 LYS HE3 H 3.138 0.000 2 74 8 8 LYS C C 178.184 0.000 1 75 8 8 LYS CA C 58.839 0.000 1 76 8 8 LYS CB C 31.571 0.000 1 77 8 8 LYS CG C 23.974 0.000 1 78 8 8 LYS CD C 28.616 0.000 1 79 8 8 LYS CE C 41.907 0.000 1 80 8 8 LYS N N 119.984 0.000 1 81 9 9 ILE H H 8.215 0.000 1 82 9 9 ILE HA H 3.194 0.000 1 83 9 9 ILE HB H 1.480 0.000 1 84 9 9 ILE HG12 H 0.501 0.000 1 85 9 9 ILE HG13 H 0.501 0.000 1 86 9 9 ILE HG2 H -0.065 0.000 1 87 9 9 ILE HD1 H 0.224 0.000 1 88 9 9 ILE C C 178.144 0.000 1 89 9 9 ILE CA C 65.398 0.000 1 90 9 9 ILE CB C 37.541 0.000 1 91 9 9 ILE CG1 C 29.527 0.000 1 92 9 9 ILE CG2 C 16.782 0.000 1 93 9 9 ILE CD1 C 13.505 0.000 1 94 9 9 ILE N N 118.841 0.000 1 95 10 10 ASN H H 8.487 0.000 1 96 10 10 ASN HA H 4.439 0.000 1 97 10 10 ASN HB2 H 2.736 0.000 2 98 10 10 ASN HB3 H 2.874 0.000 2 99 10 10 ASN C C 178.084 0.000 1 100 10 10 ASN CA C 56.481 0.000 1 101 10 10 ASN CB C 38.130 0.000 1 102 10 10 ASN N N 117.437 0.000 1 103 11 11 ALA H H 7.839 0.000 1 104 11 11 ALA HA H 4.283 0.000 1 105 11 11 ALA HB H 1.546 0.000 1 106 11 11 ALA C C 180.728 0.000 1 107 11 11 ALA CA C 55.449 0.000 1 108 11 11 ALA CB C 18.379 0.000 1 109 11 11 ALA N N 124.470 0.000 1 110 12 12 VAL H H 8.081 0.000 1 111 12 12 VAL HA H 3.340 0.000 1 112 12 12 VAL HB H 1.665 0.000 1 113 12 12 VAL HG1 H 0.319 0.000 2 114 12 12 VAL HG2 H 0.360 0.000 2 115 12 12 VAL C C 178.305 0.000 1 116 12 12 VAL CA C 66.725 0.000 1 117 12 12 VAL CB C 31.203 0.000 1 118 12 12 VAL CG1 C 22.517 0.000 1 119 12 12 VAL CG2 C 21.243 0.000 1 120 12 12 VAL N N 120.626 0.000 1 121 13 13 ARG H H 9.007 0.000 1 122 13 13 ARG HA H 3.675 0.000 1 123 13 13 ARG HB2 H 1.986 0.000 2 124 13 13 ARG HB3 H 1.986 0.000 2 125 13 13 ARG HG2 H 1.526 0.000 2 126 13 13 ARG HG3 H 1.526 0.000 2 127 13 13 ARG HD2 H 3.268 0.000 2 128 13 13 ARG HD3 H 3.268 0.000 2 129 13 13 ARG C C 177.043 0.000 1 130 13 13 ARG CA C 60.387 0.000 1 131 13 13 ARG CB C 30.024 0.000 1 132 13 13 ARG CG C 26.705 0.000 1 133 13 13 ARG CD C 43.818 0.000 1 134 13 13 ARG N N 120.199 0.000 1 135 14 14 ALA H H 7.574 0.000 1 136 14 14 ALA HA H 4.100 0.000 1 137 14 14 ALA HB H 1.546 0.000 1 138 14 14 ALA C C 180.207 0.000 1 139 14 14 ALA CA C 55.965 0.000 1 140 14 14 ALA CB C 17.937 0.000 1 141 14 14 ALA N N 120.291 0.000 1 142 15 15 ALA H H 7.128 0.000 1 143 15 15 ALA HA H 4.256 0.000 1 144 15 15 ALA HB H 1.364 0.000 1 145 15 15 ALA C C 180.147 0.000 1 146 15 15 ALA CA C 54.933 0.000 1 147 15 15 ALA CB C 18.527 0.000 1 148 15 15 ALA N N 121.489 0.000 1 149 16 16 LEU H H 8.328 0.000 1 150 16 16 LEU HA H 3.849 0.000 1 151 16 16 LEU HB2 H 1.648 0.000 2 152 16 16 LEU HB3 H 1.648 0.000 2 153 16 16 LEU HG H 1.771 0.000 1 154 16 16 LEU HD1 H 0.647 0.000 2 155 16 16 LEU HD2 H 0.761 0.000 2 156 16 16 LEU C C 178.385 0.000 1 157 16 16 LEU CA C 58.913 0.000 1 158 16 16 LEU CB C 39.752 0.000 1 159 16 16 LEU CG C 26.067 0.000 1 160 16 16 LEU CD1 C 26.158 0.000 1 161 16 16 LEU CD2 C 24.120 0.000 1 162 16 16 LEU N N 117.977 0.000 1 163 17 17 LEU H H 8.690 0.000 1 164 17 17 LEU HA H 3.887 0.000 1 165 17 17 LEU HB2 H 1.487 0.000 2 166 17 17 LEU HB3 H 1.859 0.000 2 167 17 17 LEU HG H 1.525 0.000 1 168 17 17 LEU HD1 H 0.913 0.000 2 169 17 17 LEU HD2 H 0.913 0.000 2 170 17 17 LEU C C 178.945 0.000 1 171 17 17 LEU CA C 58.323 0.000 1 172 17 17 LEU CB C 42.405 0.000 1 173 17 17 LEU CG C 27.251 0.000 1 174 17 17 LEU CD1 C 24.793 0.000 1 175 17 17 LEU CD2 C 23.428 0.000 1 176 17 17 LEU N N 119.317 0.000 1 177 18 18 GLU H H 7.459 0.000 1 178 18 18 GLU HA H 4.210 0.000 1 179 18 18 GLU HB2 H 2.096 0.000 2 180 18 18 GLU HB3 H 2.210 0.000 2 181 18 18 GLU HG2 H 2.389 0.000 2 182 18 18 GLU HG3 H 2.324 0.000 2 183 18 18 GLU C C 180.868 0.000 1 184 18 18 GLU CA C 60.166 0.000 1 185 18 18 GLU CB C 29.360 0.000 1 186 18 18 GLU CG C 35.899 0.000 1 187 18 18 GLU N N 119.247 0.000 1 188 19 19 ASN H H 7.900 0.000 1 189 19 19 ASN HA H 4.686 0.000 1 190 19 19 ASN HB2 H 2.416 0.000 2 191 19 19 ASN HB3 H 2.947 0.000 2 192 19 19 ASN C C 177.423 0.000 1 193 19 19 ASN CA C 55.891 0.000 1 194 19 19 ASN CB C 40.415 0.000 1 195 19 19 ASN N N 119.223 0.000 1 196 20 20 ALA H H 9.354 0.000 1 197 20 20 ALA HA H 3.876 0.000 1 198 20 20 ALA HB H 1.550 0.000 1 199 20 20 ALA C C 179.847 0.000 1 200 20 20 ALA CA C 55.965 0.000 1 201 20 20 ALA CB C 18.085 0.000 1 202 20 20 ALA N N 126.103 0.000 1 203 21 21 HIS H H 8.536 0.000 1 204 21 21 HIS HA H 4.878 0.000 1 205 21 21 HIS HB2 H 3.415 0.000 2 206 21 21 HIS HB3 H 3.480 0.000 2 207 21 21 HIS HD2 H 7.306 0.000 1 208 21 21 HIS HE1 H 8.310 0.000 1 209 21 21 HIS C C 178.365 0.000 1 210 21 21 HIS CA C 58.544 0.000 1 211 21 21 HIS CB C 28.771 0.000 1 212 21 21 HIS CD2 C 120.940 0.000 1 213 21 21 HIS CE1 C 137.087 0.000 1 214 21 21 HIS N N 117.886 0.000 1 215 22 22 PHE H H 7.856 0.000 1 216 22 22 PHE HA H 4.366 0.000 1 217 22 22 PHE HB2 H 3.594 0.000 2 218 22 22 PHE HB3 H 3.399 0.000 2 219 22 22 PHE HD1 H 7.250 0.000 3 220 22 22 PHE HD2 H 7.250 0.000 3 221 22 22 PHE HE1 H 7.510 0.000 3 222 22 22 PHE HE2 H 7.510 0.000 3 223 22 22 PHE C C 177.183 0.000 1 224 22 22 PHE CA C 61.861 0.000 1 225 22 22 PHE CB C 37.983 0.000 1 226 22 22 PHE CD1 C 132.224 0.000 3 227 22 22 PHE CD2 C 132.224 0.000 3 228 22 22 PHE CE1 C 132.224 0.000 3 229 22 22 PHE CE2 C 132.224 0.000 3 230 22 22 PHE N N 121.723 0.000 1 231 23 23 MET H H 8.263 0.000 1 232 23 23 MET HA H 3.861 0.000 1 233 23 23 MET HB2 H 1.429 0.000 2 234 23 23 MET HB3 H 1.429 0.000 2 235 23 23 MET HG2 H 2.695 0.000 2 236 23 23 MET HG3 H 2.695 0.000 2 237 23 23 MET HE H 1.884 0.000 1 238 23 23 MET C C 179.306 0.000 1 239 23 23 MET CA C 56.407 0.000 1 240 23 23 MET CB C 30.466 0.000 1 241 23 23 MET CG C 31.438 0.000 1 242 23 23 MET CE C 17.624 0.000 1 243 23 23 MET N N 120.610 0.000 1 244 24 24 GLU H H 8.528 0.000 1 245 24 24 GLU HA H 4.340 0.000 1 246 24 24 GLU HB2 H 2.567 0.000 2 247 24 24 GLU HB3 H 2.324 0.000 2 248 24 24 GLU HG2 H 2.457 0.000 2 249 24 24 GLU HG3 H 2.720 0.000 2 250 24 24 GLU C C 179.366 0.000 1 251 24 24 GLU CA C 60.092 0.000 1 252 24 24 GLU CB C 30.097 0.000 1 253 24 24 GLU CG C 36.149 0.000 1 254 24 24 GLU N N 120.489 0.000 1 255 25 25 LYS H H 7.874 0.000 1 256 25 25 LYS HA H 4.065 0.000 1 257 25 25 LYS HB2 H 1.964 0.000 2 258 25 25 LYS HB3 H 1.964 0.000 2 259 25 25 LYS HG2 H 1.461 0.000 2 260 25 25 LYS HG3 H 1.620 0.000 2 261 25 25 LYS HD2 H 2.018 0.000 2 262 25 25 LYS HD3 H 2.018 0.000 2 263 25 25 LYS HE2 H 2.890 0.000 2 264 25 25 LYS HE3 H 2.890 0.000 2 265 25 25 LYS C C 179.066 0.000 1 266 25 25 LYS CA C 60.018 0.000 1 267 25 25 LYS CB C 31.940 0.000 1 268 25 25 LYS CG C 25.066 0.000 1 269 25 25 LYS CD C 29.162 0.000 1 270 25 25 LYS CE C 41.816 0.000 1 271 25 25 LYS N N 120.507 0.000 1 272 26 26 PHE H H 8.786 0.000 1 273 26 26 PHE HA H 3.838 0.000 1 274 26 26 PHE HB2 H 3.464 0.000 2 275 26 26 PHE HB3 H 2.503 0.000 2 276 26 26 PHE HD1 H 7.370 0.000 3 277 26 26 PHE HD2 H 7.370 0.000 3 278 26 26 PHE CA C 62.377 0.000 1 279 26 26 PHE CB C 39.267 0.000 1 280 26 26 PHE CD1 C 132.224 0.000 3 281 26 26 PHE CD2 C 132.224 0.000 3 282 26 26 PHE N N 123.731 0.000 1 283 27 27 TYR HA H 3.954 0.000 1 284 27 27 TYR HB2 H 3.124 0.000 2 285 27 27 TYR HB3 H 3.124 0.000 2 286 27 27 TYR HD1 H 7.306 0.000 3 287 27 27 TYR HD2 H 7.306 0.000 3 288 27 27 TYR HE2 H 7.047 0.000 3 289 27 27 TYR C C 179.286 0.000 1 290 27 27 TYR CA C 61.271 0.000 1 291 27 27 TYR CB C 39.015 0.000 1 292 27 27 TYR CD1 C 131.677 0.000 3 293 27 27 TYR CD2 C 131.677 0.000 3 294 27 27 TYR CE2 C 129.490 0.000 3 295 28 28 LEU H H 8.235 0.000 1 296 28 28 LEU HA H 4.064 0.000 1 297 28 28 LEU HB2 H 1.711 0.000 2 298 28 28 LEU HB3 H 1.949 0.000 2 299 28 28 LEU HG H 1.945 0.000 1 300 28 28 LEU HD1 H 0.995 0.000 2 301 28 28 LEU HD2 H 0.995 0.000 2 302 28 28 LEU C C 178.805 0.000 1 303 28 28 LEU CA C 58.176 0.000 1 304 28 28 LEU CB C 41.963 0.000 1 305 28 28 LEU CG C 26.978 0.000 1 306 28 28 LEU CD1 C 23.337 0.000 1 307 28 28 LEU CD2 C 24.884 0.000 1 308 28 28 LEU N N 121.044 0.000 1 309 29 29 GLN H H 7.452 0.000 1 310 29 29 GLN HA H 4.128 0.000 1 311 29 29 GLN HB2 H 1.901 0.000 2 312 29 29 GLN HB3 H 1.901 0.000 2 313 29 29 GLN HG2 H 2.374 0.000 2 314 29 29 GLN HG3 H 2.226 0.000 2 315 29 29 GLN C C 177.023 0.000 1 316 29 29 GLN CA C 57.955 0.000 1 317 29 29 GLN CB C 29.802 0.000 1 318 29 29 GLN CG C 33.714 0.000 1 319 29 29 GLN N N 114.816 0.000 1 320 30 30 ASN H H 8.086 0.000 1 321 30 30 ASN HA H 4.655 0.000 1 322 30 30 ASN HB2 H 2.438 0.000 2 323 30 30 ASN HB3 H 2.438 0.000 2 324 30 30 ASN C C 175.721 0.000 1 325 30 30 ASN CA C 54.712 0.000 1 326 30 30 ASN CB C 41.520 0.000 1 327 30 30 ASN N N 113.864 0.000 1 328 31 31 GLY H H 8.966 0.000 1 329 31 31 GLY HA2 H 3.838 0.000 2 330 31 31 GLY HA3 H 4.010 0.000 2 331 31 31 GLY C C 173.178 0.000 1 332 31 31 GLY CA C 45.353 0.000 1 333 31 31 GLY N N 110.427 0.000 1 334 32 32 ARG H H 7.667 0.000 1 335 32 32 ARG C C 176.943 0.000 1 336 32 32 ARG CA C 57.513 0.000 1 337 32 32 ARG CB C 31.571 0.000 1 338 32 32 ARG N N 125.148 0.000 1 339 38 38 THR HA H 4.222 0.000 1 340 38 38 THR HB H 4.408 0.000 1 341 38 38 THR HG2 H 1.077 0.000 1 342 38 38 THR C C 174.640 0.000 1 343 38 38 THR CA C 60.829 0.000 1 344 38 38 THR CB C 70.557 0.000 1 345 38 38 THR CG2 C 21.607 0.000 1 346 39 39 LYS H H 7.331 0.000 1 347 39 39 LYS HA H 4.707 0.000 1 348 39 39 LYS HB2 H 1.673 0.000 2 349 39 39 LYS HB3 H 1.673 0.000 2 350 39 39 LYS HG2 H 1.429 0.000 2 351 39 39 LYS HG3 H 1.429 0.000 2 352 39 39 LYS HD2 H 1.671 0.000 2 353 39 39 LYS HD3 H 1.671 0.000 2 354 39 39 LYS HE2 H 3.024 0.000 2 355 39 39 LYS HE3 H 3.024 0.000 2 356 39 39 LYS C C 175.441 0.000 1 357 39 39 LYS CA C 55.965 0.000 1 358 39 39 LYS CB C 37.098 0.000 1 359 39 39 LYS CG C 24.611 0.000 1 360 39 39 LYS CD C 28.889 0.000 1 361 39 39 LYS CE C 41.907 0.000 1 362 39 39 LYS N N 124.707 0.000 1 363 40 40 TRP H H 8.704 0.000 1 364 40 40 TRP HA H 4.701 0.000 1 365 40 40 TRP HB2 H 3.063 0.000 2 366 40 40 TRP HB3 H 3.063 0.000 2 367 40 40 TRP HD1 H 7.200 0.000 1 368 40 40 TRP HE1 H 10.524 0.000 1 369 40 40 TRP HZ2 H 7.149 0.000 1 370 40 40 TRP HZ3 H 7.168 0.000 1 371 40 40 TRP HH2 H 7.469 0.000 1 372 40 40 TRP CA C 55.670 0.000 1 373 40 40 TRP CB C 30.466 0.000 1 374 40 40 TRP CD1 C 128.396 0.000 1 375 40 40 TRP CZ2 C 113.634 0.000 1 376 40 40 TRP CH2 C 124.569 0.000 1 377 40 40 TRP N N 126.269 0.000 1 378 40 40 TRP NE1 N 128.836 0.000 1 379 41 41 PRO HA H 4.640 0.000 1 380 41 41 PRO HB2 H 1.735 0.000 2 381 41 41 PRO HB3 H 1.735 0.000 2 382 41 41 PRO C C 175.501 0.000 1 383 41 41 PRO CA C 62.745 0.000 1 384 41 41 PRO CB C 32.308 0.000 1 385 42 42 SER H H 8.193 0.000 1 386 42 42 SER HA H 4.356 0.000 1 387 42 42 SER HB2 H 3.773 0.000 2 388 42 42 SER HB3 H 3.773 0.000 2 389 42 42 SER C C 174.079 0.000 1 390 42 42 SER CA C 58.471 0.000 1 391 42 42 SER CB C 63.851 0.000 1 392 42 42 SER N N 114.356 0.000 1 393 43 43 LEU H H 8.263 0.000 1 394 43 43 LEU HA H 3.936 0.000 1 395 43 43 LEU HB2 H 1.689 0.000 2 396 43 43 LEU HB3 H 1.689 0.000 2 397 43 43 LEU HG H 1.933 0.000 1 398 43 43 LEU HD1 H 0.664 0.000 2 399 43 43 LEU HD2 H 0.664 0.000 2 400 43 43 LEU C C 176.442 0.000 1 401 43 43 LEU CA C 52.354 0.000 1 402 43 43 LEU CB C 42.257 0.000 1 403 43 43 LEU CG C 26.887 0.000 1 404 43 43 LEU CD2 C 23.519 0.000 1 405 43 43 LEU N N 124.932 0.000 1 406 44 44 PRO HA H 4.173 0.000 1 407 44 44 PRO HB2 H 1.867 0.000 2 408 44 44 PRO HB3 H 2.114 0.000 2 409 44 44 PRO HG2 H 1.754 0.000 2 410 44 44 PRO HG3 H 2.015 0.000 2 411 44 44 PRO HD2 H 3.692 0.000 2 412 44 44 PRO HD3 H 3.382 0.000 2 413 44 44 PRO C C 177.687 0.000 1 414 44 44 PRO CA C 64.219 0.000 1 415 44 44 PRO CB C 31.792 0.000 1 416 44 44 PRO CG C 26.887 0.000 1 417 44 44 PRO CD C 50.464 0.000 1 418 45 45 ILE H H 7.633 0.000 1 419 45 45 ILE HA H 4.310 0.000 1 420 45 45 ILE HB H 1.787 0.000 1 421 45 45 ILE HG12 H 1.364 0.000 1 422 45 45 ILE HG13 H 1.054 0.000 1 423 45 45 ILE HG2 H 0.843 0.000 1 424 45 45 ILE HD1 H 0.843 0.000 1 425 45 45 ILE C C 175.281 0.000 1 426 45 45 ILE CA C 60.903 0.000 1 427 45 45 ILE CB C 38.646 0.000 1 428 45 45 ILE CG1 C 27.160 0.000 1 429 45 45 ILE CG2 C 17.966 0.000 1 430 45 45 ILE CD1 C 13.050 0.000 1 431 45 45 ILE N N 118.388 0.000 1 432 46 46 LYS H H 8.568 0.000 1 433 46 46 LYS HA H 4.530 0.000 1 434 46 46 LYS HB2 H 1.702 0.000 2 435 46 46 LYS HB3 H 2.082 0.000 2 436 46 46 LYS HG2 H 0.757 0.000 2 437 46 46 LYS HD3 H 1.397 0.000 2 438 46 46 LYS HE2 H 3.057 0.000 2 439 46 46 LYS HE3 H 3.057 0.000 2 440 46 46 LYS C C 176.703 0.000 1 441 46 46 LYS CA C 57.144 0.000 1 442 46 46 LYS CB C 34.077 0.000 1 443 46 46 LYS CG C 25.521 0.000 1 444 46 46 LYS CD C 29.071 0.000 1 445 46 46 LYS CE C 42.271 0.000 1 446 46 46 LYS N N 124.312 0.000 1 447 47 47 GLU H H 7.553 0.000 1 448 47 47 GLU HA H 5.253 0.000 1 449 47 47 GLU HB2 H 1.977 0.000 2 450 47 47 GLU HB3 H 1.977 0.000 2 451 47 47 GLU HG2 H 2.145 0.000 2 452 47 47 GLU HG3 H 2.074 0.000 2 453 47 47 GLU C C 174.300 0.000 1 454 47 47 GLU CA C 55.523 0.000 1 455 47 47 GLU CB C 33.193 0.000 1 456 47 47 GLU CG C 36.172 0.000 1 457 47 47 GLU N N 119.280 0.000 1 458 48 48 ALA H H 8.994 0.000 1 459 48 48 ALA HA H 4.489 0.000 1 460 48 48 ALA HB H 1.272 0.000 1 461 48 48 ALA C C 176.342 0.000 1 462 48 48 ALA CA C 53.165 0.000 1 463 48 48 ALA CB C 22.212 0.000 1 464 48 48 ALA N N 124.222 0.000 1 465 49 49 GLU H H 9.093 0.000 1 466 49 49 GLU HA H 3.954 0.000 1 467 49 49 GLU HB2 H 1.949 0.000 2 468 49 49 GLU HB3 H 2.370 0.000 2 469 49 49 GLU HG2 H 2.145 0.000 2 470 49 49 GLU HG3 H 2.145 0.000 2 471 49 49 GLU C C 176.242 0.000 1 472 49 49 GLU CA C 56.333 0.000 1 473 49 49 GLU CB C 27.370 0.000 1 474 49 49 GLU CG C 35.353 0.000 1 475 49 49 GLU N N 117.515 0.000 1 476 50 50 GLY H H 8.925 0.000 1 477 50 50 GLY HA2 H 3.670 0.000 2 478 50 50 GLY HA3 H 4.229 0.000 2 479 50 50 GLY C C 174.480 0.000 1 480 50 50 GLY CA C 45.868 0.000 1 481 50 50 GLY N N 104.451 0.000 1 482 51 51 PHE H H 8.683 0.000 1 483 51 51 PHE HA H 5.253 0.000 1 484 51 51 PHE HB2 H 2.585 0.000 2 485 51 51 PHE HB3 H 3.350 0.000 2 486 51 51 PHE HD1 H 7.045 0.000 3 487 51 51 PHE HD2 H 7.045 0.000 3 488 51 51 PHE HE1 H 7.163 0.000 3 489 51 51 PHE HE2 H 7.163 0.000 3 490 51 51 PHE HZ H 6.892 0.000 1 491 51 51 PHE C C 175.501 0.000 1 492 51 51 PHE CA C 56.702 0.000 1 493 51 51 PHE CB C 40.267 0.000 1 494 51 51 PHE CD1 C 132.224 0.000 3 495 51 51 PHE CD2 C 132.224 0.000 3 496 51 51 PHE CE1 C 131.130 0.000 3 497 51 51 PHE CE2 C 131.130 0.000 3 498 51 51 PHE CZ C 131.677 0.000 1 499 51 51 PHE N N 122.753 0.000 1 500 52 52 CYS H H 9.803 0.000 1 501 52 52 CYS HA H 5.427 0.000 1 502 52 52 CYS HB2 H 3.268 0.000 2 503 52 52 CYS HB3 H 3.757 0.000 2 504 52 52 CYS C C 173.138 0.000 1 505 52 52 CYS CA C 56.039 0.000 1 506 52 52 CYS CB C 44.984 0.000 1 507 52 52 CYS N N 118.389 0.000 1 508 53 53 ILE H H 8.048 0.000 1 509 53 53 ILE HA H 5.213 0.000 1 510 53 53 ILE HB H 1.479 0.000 1 511 53 53 ILE HG12 H 1.461 0.000 1 512 53 53 ILE HG13 H 1.461 0.000 1 513 53 53 ILE HG2 H 0.631 0.000 1 514 53 53 ILE HD1 H 0.566 0.000 1 515 53 53 ILE C C 174.760 0.000 1 516 53 53 ILE CA C 61.198 0.000 1 517 53 53 ILE CB C 40.783 0.000 1 518 53 53 ILE CG1 C 27.433 0.000 1 519 53 53 ILE CG2 C 18.330 0.000 1 520 53 53 ILE CD1 C 14.325 0.000 1 521 53 53 ILE N N 120.814 0.000 1 522 54 54 ARG H H 8.866 0.000 1 523 54 54 ARG HA H 4.613 0.000 1 524 54 54 ARG HB2 H 1.745 0.000 2 525 54 54 ARG HB3 H 1.745 0.000 2 526 54 54 ARG HG2 H 1.479 0.000 2 527 54 54 ARG HG3 H 1.479 0.000 2 528 54 54 ARG HD2 H 3.008 0.000 2 529 54 54 ARG HD3 H 3.008 0.000 2 530 54 54 ARG C C 175.081 0.000 1 531 54 54 ARG CA C 53.459 0.000 1 532 54 54 ARG CB C 35.919 0.000 1 533 54 54 ARG CG C 24.793 0.000 1 534 54 54 ARG CD C 41.907 0.000 1 535 54 54 ARG N N 122.013 0.000 1 536 55 55 LEU H H 8.678 0.000 1 537 55 55 LEU HA H 4.573 0.000 1 538 55 55 LEU HB2 H 1.799 0.000 2 539 55 55 LEU HB3 H 1.673 0.000 2 540 55 55 LEU HD1 H 0.761 0.000 2 541 55 55 LEU HD2 H 0.517 0.000 2 542 55 55 LEU C C 175.661 0.000 1 543 55 55 LEU CA C 55.965 0.000 1 544 55 55 LEU CB C 40.341 0.000 1 545 55 55 LEU CG C 27.251 0.000 1 546 55 55 LEU CD1 C 24.520 0.000 1 547 55 55 LEU CD2 C 24.520 0.000 1 548 55 55 LEU N N 121.824 0.000 1 549 56 56 ASN H H 9.061 0.000 1 550 56 56 ASN HA H 4.444 0.000 1 551 56 56 ASN CA C 52.943 0.000 1 552 56 56 ASN CB C 43.584 0.000 1 553 56 56 ASN N N 119.116 0.000 1 554 59 59 ALA HA H 3.210 0.000 1 555 59 59 ALA HB H -0.052 0.000 1 556 59 59 ALA CA C 55.480 0.000 1 557 59 59 ALA CB C 14.800 0.000 1 558 61 61 GLY HA2 H 3.838 0.000 2 559 61 61 GLY HA3 H 4.029 0.000 2 560 61 61 GLY C C 173.326 0.000 1 561 61 61 GLY CA C 45.131 0.000 1 562 62 62 ALA H H 7.348 0.000 1 563 62 62 ALA HA H 4.646 0.000 1 564 62 62 ALA HB H 1.653 0.000 1 565 62 62 ALA C C 178.685 0.000 1 566 62 62 ALA CA C 51.322 0.000 1 567 62 62 ALA CB C 21.106 0.000 1 568 62 62 ALA N N 123.542 0.000 1 569 65 65 SER HA H 4.560 0.000 1 570 65 65 SER HB2 H 4.065 0.000 2 571 65 65 SER HB3 H 3.862 0.000 2 572 65 65 SER C C 173.298 0.000 1 573 65 65 SER CA C 58.989 0.000 1 574 65 65 SER CB C 63.709 0.000 1 575 66 66 LYS H H 7.639 0.000 1 576 66 66 LYS HA H 4.664 0.000 1 577 66 66 LYS HB2 H 1.717 0.000 2 578 66 66 LYS HB3 H 1.919 0.000 2 579 66 66 LYS HG2 H 1.388 0.000 2 580 66 66 LYS HG3 H 1.388 0.000 2 581 66 66 LYS HD2 H 1.717 0.000 2 582 66 66 LYS HD3 H 1.717 0.000 2 583 66 66 LYS HE2 H 3.020 0.000 2 584 66 66 LYS HE3 H 3.020 0.000 2 585 66 66 LYS C C 174.900 0.000 1 586 66 66 LYS CA C 55.449 0.000 1 587 66 66 LYS CB C 37.025 0.000 1 588 66 66 LYS CG C 24.702 0.000 1 589 66 66 LYS CD C 28.980 0.000 1 590 66 66 LYS CE C 41.907 0.000 1 591 66 66 LYS N N 120.120 0.000 1 592 67 67 PHE H H 8.031 0.000 1 593 67 67 PHE HA H 4.636 0.000 1 594 67 67 PHE HB2 H 2.617 0.000 2 595 67 67 PHE HB3 H 2.731 0.000 2 596 67 67 PHE HD1 H 7.017 0.000 3 597 67 67 PHE HD2 H 7.017 0.000 3 598 67 67 PHE HE1 H 7.167 0.000 3 599 67 67 PHE HE2 H 7.167 0.000 3 600 67 67 PHE CA C 58.471 0.000 1 601 67 67 PHE CB C 41.078 0.000 1 602 67 67 PHE CD1 C 131.677 0.000 3 603 67 67 PHE CD2 C 131.677 0.000 3 604 67 67 PHE CE1 C 131.130 0.000 3 605 67 67 PHE N N 113.254 0.000 1 606 68 68 MET HA H 5.170 0.000 1 607 68 68 MET HB2 H 2.149 0.000 2 608 68 68 MET HB3 H 2.089 0.000 2 609 68 68 MET HG2 H 1.964 0.000 2 610 68 68 MET HG3 H 1.964 0.000 2 611 68 68 MET HE H 1.820 0.000 1 612 68 68 MET C C 175.621 0.000 1 613 68 68 MET CA C 54.196 0.000 1 614 68 68 MET CB C 35.256 0.000 1 615 68 68 MET CG C 31.984 0.000 1 616 68 68 MET CE C 16.667 0.000 1 617 69 69 LEU H H 9.571 0.000 1 618 69 69 LEU HA H 4.538 0.000 1 619 69 69 LEU C C 176.743 0.000 1 620 69 69 LEU CA C 54.712 0.000 1 621 69 69 LEU CB C 46.163 0.000 1 622 69 69 LEU N N 128.464 0.000 1 623 70 70 LYS H H 9.037 0.000 1 624 70 70 LYS HA H 5.173 0.000 1 625 70 70 LYS C C 171.636 0.000 1 626 70 70 LYS CA C 55.965 0.000 1 627 70 70 LYS CB C 38.867 0.000 1 628 70 70 LYS N N 122.100 0.000 1 629 71 71 ALA H H 9.636 0.000 1 630 71 71 ALA HA H 5.996 0.000 1 631 71 71 ALA HB H 1.253 0.000 1 632 71 71 ALA C C 175.481 0.000 1 633 71 71 ALA CA C 49.332 0.000 1 634 71 71 ALA CB C 22.801 0.000 1 635 71 71 ALA N N 130.006 0.000 1 636 72 72 VAL H H 8.836 0.000 1 637 72 72 VAL HA H 4.201 0.000 1 638 72 72 VAL HB H 1.787 0.000 1 639 72 72 VAL HG1 H 0.784 0.000 2 640 72 72 VAL HG2 H 0.058 0.000 2 641 72 72 VAL C C 173.158 0.000 1 642 72 72 VAL CA C 60.387 0.000 1 643 72 72 VAL CB C 35.182 0.000 1 644 72 72 VAL CG1 C 21.516 0.000 1 645 72 72 VAL CG2 C 23.063 0.000 1 646 72 72 VAL N N 123.791 0.000 1 647 73 73 ALA H H 8.641 0.000 1 648 73 73 ALA HA H 3.399 0.000 1 649 73 73 ALA HB H 0.750 0.000 1 650 73 73 ALA C C 177.544 0.000 1 651 73 73 ALA CA C 53.165 0.000 1 652 73 73 ALA CB C 20.664 0.000 1 653 73 73 ALA N N 130.275 0.000 1 654 74 74 ILE H H 8.362 0.000 1 655 74 74 ILE HA H 3.480 0.000 1 656 74 74 ILE HB H 1.572 0.000 1 657 74 74 ILE HG12 H 1.064 0.000 1 658 74 74 ILE HG13 H 1.064 0.000 1 659 74 74 ILE HG2 H 0.843 0.000 1 660 74 74 ILE HD1 H 0.757 0.000 1 661 74 74 ILE C C 177.003 0.000 1 662 74 74 ILE CA C 64.956 0.000 1 663 74 74 ILE CB C 38.646 0.000 1 664 74 74 ILE CG1 C 30.164 0.000 1 665 74 74 ILE CG2 C 16.964 0.000 1 666 74 74 ILE CD1 C 13.050 0.000 1 667 74 74 ILE N N 121.520 0.000 1 668 75 75 ASP H H 8.247 0.000 1 669 75 75 ASP HA H 4.823 0.000 1 670 75 75 ASP HB2 H 2.347 0.000 2 671 75 75 ASP HB3 H 2.804 0.000 2 672 75 75 ASP C C 176.102 0.000 1 673 75 75 ASP CA C 52.133 0.000 1 674 75 75 ASP CB C 40.489 0.000 1 675 75 75 ASP N N 118.634 0.000 1 676 76 76 LYS H H 8.098 0.000 1 677 76 76 LYS HA H 3.862 0.000 1 678 76 76 LYS HB2 H 1.693 0.000 2 679 76 76 LYS HB3 H 1.830 0.000 2 680 76 76 LYS HG2 H 1.196 0.000 2 681 76 76 LYS HG3 H 1.196 0.000 2 682 76 76 LYS HD2 H 1.561 0.000 2 683 76 76 LYS HD3 H 1.561 0.000 2 684 76 76 LYS HE2 H 2.905 0.000 2 685 76 76 LYS HE3 H 2.905 0.000 2 686 76 76 LYS C C 177.524 0.000 1 687 76 76 LYS CA C 58.544 0.000 1 688 76 76 LYS CB C 32.456 0.000 1 689 76 76 LYS CG C 24.702 0.000 1 690 76 76 LYS CD C 29.254 0.000 1 691 76 76 LYS CE C 42.180 0.000 1 692 76 76 LYS N N 123.707 0.000 1 693 77 77 ASP H H 8.090 0.000 1 694 77 77 ASP HA H 4.390 0.000 1 695 77 77 ASP HB2 H 2.617 0.000 2 696 77 77 ASP HB3 H 2.718 0.000 2 697 77 77 ASP C C 177.644 0.000 1 698 77 77 ASP CA C 56.849 0.000 1 699 77 77 ASP CB C 40.857 0.000 1 700 77 77 ASP N N 117.288 0.000 1 701 78 78 LYS H H 7.169 0.000 1 702 78 78 LYS HA H 4.201 0.000 1 703 78 78 LYS HB2 H 1.640 0.000 2 704 78 78 LYS HB3 H 1.794 0.000 2 705 78 78 LYS HG2 H 1.443 0.000 2 706 78 78 LYS HG3 H 1.443 0.000 2 707 78 78 LYS HD2 H 1.360 0.000 2 708 78 78 LYS HD3 H 1.360 0.000 2 709 78 78 LYS HE2 H 3.014 0.000 2 710 78 78 LYS HE3 H 3.014 0.000 2 711 78 78 LYS C C 176.342 0.000 1 712 78 78 LYS CA C 56.997 0.000 1 713 78 78 LYS CB C 33.782 0.000 1 714 78 78 LYS CG C 25.066 0.000 1 715 78 78 LYS CD C 28.980 0.000 1 716 78 78 LYS CE C 41.998 0.000 1 717 78 78 LYS N N 117.086 0.000 1 718 79 79 ASN H H 7.188 0.000 1 719 79 79 ASN HA H 5.140 0.000 1 720 79 79 ASN HB2 H 2.194 0.000 2 721 79 79 ASN HB3 H 2.358 0.000 2 722 79 79 ASN C C 171.676 0.000 1 723 79 79 ASN CA C 50.880 0.000 1 724 79 79 ASN CB C 41.447 0.000 1 725 79 79 ASN N N 115.298 0.000 1 726 80 80 PRO HA H 4.658 0.000 1 727 80 80 PRO HB2 H 2.169 0.000 2 728 80 80 PRO HB3 H 2.169 0.000 2 729 80 80 PRO HG2 H 1.771 0.000 2 730 80 80 PRO HG3 H 2.031 0.000 2 731 80 80 PRO HD2 H 3.402 0.000 2 732 80 80 PRO HD3 H 3.705 0.000 2 733 80 80 PRO C C 175.641 0.000 1 734 80 80 PRO CA C 64.145 0.000 1 735 80 80 PRO CB C 31.055 0.000 1 736 80 80 PRO CG C 27.069 0.000 1 737 80 80 PRO CD C 50.373 0.000 1 738 81 81 PHE H H 7.410 0.000 1 739 81 81 PHE HA H 5.061 0.000 1 740 81 81 PHE HB2 H 2.992 0.000 2 741 81 81 PHE HB3 H 3.089 0.000 2 742 81 81 PHE HD1 H 7.069 0.000 3 743 81 81 PHE HD2 H 7.069 0.000 3 744 81 81 PHE HE1 H 7.329 0.000 3 745 81 81 PHE HE2 H 7.329 0.000 3 746 81 81 PHE C C 174.860 0.000 1 747 81 81 PHE CA C 56.112 0.000 1 748 81 81 PHE CB C 40.489 0.000 1 749 81 81 PHE CD1 C 132.224 0.000 3 750 81 81 PHE CD2 C 132.224 0.000 3 751 81 81 PHE CE1 C 130.583 0.000 3 752 81 81 PHE CE2 C 130.583 0.000 3 753 81 81 PHE N N 115.742 0.000 1 754 82 82 ILE H H 8.784 0.000 1 755 82 82 ILE HA H 5.027 0.000 1 756 82 82 ILE HB H 1.885 0.000 1 757 82 82 ILE HG12 H 1.388 0.000 1 758 82 82 ILE HG13 H 1.147 0.000 1 759 82 82 ILE HG2 H 0.867 0.000 1 760 82 82 ILE HD1 H 0.748 0.000 1 761 82 82 ILE C C 175.177 0.000 1 762 82 82 ILE CA C 59.871 0.000 1 763 82 82 ILE CB C 41.078 0.000 1 764 82 82 ILE CG1 C 28.889 0.000 1 765 82 82 ILE CG2 C 20.970 0.000 1 766 82 82 ILE CD1 C 16.145 0.000 1 767 82 82 ILE N N 117.557 0.000 1 768 83 83 ILE H H 8.499 0.000 1 769 83 83 ILE HA H 5.144 0.000 1 770 83 83 ILE HB H 1.498 0.000 1 771 83 83 ILE HG12 H 0.900 0.000 1 772 83 83 ILE HG13 H 0.900 0.000 1 773 83 83 ILE HG2 H 0.650 0.000 1 774 83 83 ILE HD1 H 0.483 0.000 1 775 83 83 ILE C C 174.360 0.000 1 776 83 83 ILE CA C 60.092 0.000 1 777 83 83 ILE CB C 41.226 0.000 1 778 83 83 ILE CG1 C 27.433 0.000 1 779 83 83 ILE CG2 C 18.330 0.000 1 780 83 83 ILE CD1 C 15.144 0.000 1 781 83 83 ILE N N 123.718 0.000 1 782 84 84 LYS H H 9.340 0.000 1 783 84 84 LYS HA H 5.628 0.000 1 784 84 84 LYS HB2 H 1.550 0.000 2 785 84 84 LYS HB3 H 1.550 0.000 2 786 84 84 LYS HG2 H 0.770 0.000 2 787 84 84 LYS HG3 H 0.770 0.000 2 788 84 84 LYS HD2 H 1.168 0.000 2 789 84 84 LYS HD3 H 1.168 0.000 2 790 84 84 LYS HE2 H 2.194 0.000 2 791 84 84 LYS HE3 H 2.373 0.000 2 792 84 84 LYS C C 174.640 0.000 1 793 84 84 LYS CA C 54.638 0.000 1 794 84 84 LYS CB C 37.172 0.000 1 795 84 84 LYS CG C 24.611 0.000 1 796 84 84 LYS CD C 26.978 0.000 1 797 84 84 LYS CE C 41.816 0.000 1 798 84 84 LYS N N 124.882 0.000 1 799 85 85 MET H H 8.752 0.000 1 800 85 85 MET HA H 5.738 0.000 1 801 85 85 MET HB2 H 1.657 0.000 2 802 85 85 MET HB3 H 1.657 0.000 2 803 85 85 MET HG2 H 2.128 0.000 2 804 85 85 MET HG3 H 2.128 0.000 2 805 85 85 MET HE H 2.047 0.000 1 806 85 85 MET C C 174.340 0.000 1 807 85 85 MET CA C 54.860 0.000 1 808 85 85 MET CB C 38.941 0.000 1 809 85 85 MET CG C 31.529 0.000 1 810 85 85 MET CE C 16.837 0.000 1 811 85 85 MET N N 121.437 0.000 1 812 86 86 ASN H H 7.827 0.000 1 813 86 86 ASN HA H 5.531 0.000 1 814 86 86 ASN HB2 H 2.943 0.000 2 815 86 86 ASN HB3 H 3.627 0.000 2 816 86 86 ASN C C 176.903 0.000 1 817 86 86 ASN CA C 51.543 0.000 1 818 86 86 ASN CB C 40.857 0.000 1 819 86 86 ASN N N 125.240 0.000 1 820 87 87 GLU H H 8.103 0.000 1 821 87 87 GLU HA H 4.880 0.000 1 822 87 87 GLU HB3 H 3.467 0.000 2 823 87 87 GLU HG2 H 2.324 0.000 2 824 87 87 GLU HG3 H 2.552 0.000 2 825 87 87 GLU C C 176.352 0.000 1 826 87 87 GLU CA C 58.397 0.000 1 827 87 87 GLU CB C 28.889 0.000 1 828 87 87 GLU CG C 40.996 0.000 1 829 87 87 GLU N N 115.497 0.000 1 830 88 88 ASN H H 7.331 0.000 1 831 88 88 ASN HA H 4.902 0.000 1 832 88 88 ASN HB2 H 2.567 0.000 2 833 88 88 ASN HB3 H 3.005 0.000 2 834 88 88 ASN C C 174.440 0.000 1 835 88 88 ASN CA C 53.017 0.000 1 836 88 88 ASN CB C 39.383 0.000 1 837 88 88 ASN N N 119.003 0.000 1 838 89 89 LEU H H 8.583 0.000 1 839 89 89 LEU HA H 3.895 0.000 1 840 89 89 LEU HB2 H 1.533 0.000 2 841 89 89 LEU HB3 H 2.187 0.000 2 842 89 89 LEU HG H 1.429 0.000 1 843 89 89 LEU HD1 H 0.924 0.000 2 844 89 89 LEU HD2 H 0.843 0.000 2 845 89 89 LEU C C 176.002 0.000 1 846 89 89 LEU CA C 55.891 0.000 1 847 89 89 LEU CB C 37.393 0.000 1 848 89 89 LEU CG C 27.069 0.000 1 849 89 89 LEU CD1 C 25.339 0.000 1 850 89 89 LEU CD2 C 23.154 0.000 1 851 89 89 LEU N N 115.277 0.000 1 852 90 90 VAL H H 7.619 0.000 1 853 90 90 VAL HA H 3.707 0.000 1 854 90 90 VAL HB H 1.803 0.000 1 855 90 90 VAL HG1 H 0.859 0.000 2 856 90 90 VAL HG2 H 0.456 0.000 2 857 90 90 VAL C C 174.920 0.000 1 858 90 90 VAL CA C 63.335 0.000 1 859 90 90 VAL CB C 31.866 0.000 1 860 90 90 VAL CG1 C 21.607 0.000 1 861 90 90 VAL CG2 C 22.517 0.000 1 862 90 90 VAL N N 122.557 0.000 1 863 91 91 THR H H 8.139 0.000 1 864 91 91 THR HA H 5.290 0.000 1 865 91 91 THR HB H 4.109 0.000 1 866 91 91 THR HG2 H 1.013 0.000 1 867 91 91 THR C C 173.078 0.000 1 868 91 91 THR CA C 61.861 0.000 1 869 91 91 THR CB C 69.525 0.000 1 870 91 91 THR CG2 C 21.334 0.000 1 871 91 91 THR N N 121.158 0.000 1 872 92 92 PHE H H 9.513 0.000 1 873 92 92 PHE HA H 5.259 0.000 1 874 92 92 PHE HB2 H 2.658 0.000 2 875 92 92 PHE HB3 H 2.832 0.000 2 876 92 92 PHE HD1 H 6.883 0.000 3 877 92 92 PHE HD2 H 6.883 0.000 3 878 92 92 PHE HE1 H 7.165 0.000 3 879 92 92 PHE HE2 H 7.165 0.000 3 880 92 92 PHE C C 174.720 0.000 1 881 92 92 PHE CA C 56.039 0.000 1 882 92 92 PHE CB C 42.921 0.000 1 883 92 92 PHE CD1 C 131.677 0.000 3 884 92 92 PHE CD2 C 131.677 0.000 3 885 92 92 PHE CE1 C 131.130 0.000 3 886 92 92 PHE CE2 C 131.130 0.000 3 887 92 92 PHE N N 124.497 0.000 1 888 93 93 ILE H H 9.221 0.000 1 889 93 93 ILE HA H 5.382 0.000 1 890 93 93 ILE HB H 1.770 0.000 1 891 93 93 ILE HG12 H 1.150 0.000 1 892 93 93 ILE HG13 H 1.507 0.000 1 893 93 93 ILE HG2 H 0.821 0.000 1 894 93 93 ILE HD1 H 0.483 0.000 1 895 93 93 ILE C C 176.803 0.000 1 896 93 93 ILE CA C 58.544 0.000 1 897 93 93 ILE CB C 40.341 0.000 1 898 93 93 ILE CG1 C 27.251 0.000 1 899 93 93 ILE CG2 C 17.146 0.000 1 900 93 93 ILE CD1 C 13.141 0.000 1 901 93 93 ILE N N 118.808 0.000 1 902 94 94 CYS H H 9.166 0.000 1 903 94 94 CYS HA H 5.849 0.000 1 904 94 94 CYS HB2 H 2.878 0.000 2 905 94 94 CYS HB3 H 3.317 0.000 2 906 94 94 CYS C C 174.340 0.000 1 907 94 94 CYS CA C 54.565 0.000 1 908 94 94 CYS CB C 47.121 0.000 1 909 94 94 CYS N N 123.980 0.000 1 910 95 95 LYS H H 8.115 0.000 1 911 95 95 LYS HA H 4.522 0.000 1 912 95 95 LYS HB2 H 2.129 0.000 2 913 95 95 LYS HB3 H 2.129 0.000 2 914 95 95 LYS HG2 H 1.543 0.000 2 915 95 95 LYS HG3 H 1.543 0.000 2 916 95 95 LYS HD2 H 1.817 0.000 2 917 95 95 LYS HD3 H 1.817 0.000 2 918 95 95 LYS HE2 H 3.088 0.000 2 919 95 95 LYS HE3 H 3.088 0.000 2 920 95 95 LYS C C 175.862 0.000 1 921 95 95 LYS CA C 57.734 0.000 1 922 95 95 LYS CB C 34.151 0.000 1 923 95 95 LYS CG C 25.885 0.000 1 924 95 95 LYS CD C 28.798 0.000 1 925 95 95 LYS CE C 41.998 0.000 1 926 95 95 LYS N N 120.586 0.000 1 927 96 96 LYS H H 7.842 0.000 1 928 96 96 LYS HA H 4.750 0.000 1 929 96 96 LYS HB2 H 1.671 0.000 2 930 96 96 LYS HB3 H 1.671 0.000 2 931 96 96 LYS HG2 H 1.347 0.000 2 932 96 96 LYS HG3 H 1.347 0.000 2 933 96 96 LYS HD2 H 1.689 0.000 2 934 96 96 LYS HD3 H 1.689 0.000 2 935 96 96 LYS HE2 H 3.024 0.000 2 936 96 96 LYS HE3 H 3.024 0.000 2 937 96 96 LYS C C 174.480 0.000 1 938 96 96 LYS CA C 55.375 0.000 1 939 96 96 LYS CB C 35.772 0.000 1 940 96 96 LYS CG C 24.702 0.000 1 941 96 96 LYS CD C 29.254 0.000 1 942 96 96 LYS CE C 41.907 0.000 1 943 96 96 LYS N N 117.049 0.000 1 944 97 97 SER H H 8.412 0.000 1 945 97 97 SER HA H 4.685 0.000 1 946 97 97 SER HB2 H 4.375 0.000 2 947 97 97 SER HB3 H 4.082 0.000 2 948 97 97 SER C C 174.540 0.000 1 949 97 97 SER CA C 57.660 0.000 1 950 97 97 SER CB C 66.062 0.000 1 951 97 97 SER N N 115.773 0.000 1 952 98 98 ALA HA H 4.506 0.000 1 953 98 98 ALA HB H 1.461 0.000 1 954 98 98 ALA C C 178.225 0.000 1 955 98 98 ALA CA C 52.428 0.000 1 956 98 98 ALA CB C 19.264 0.000 1 957 99 99 SER H H 8.275 0.000 1 958 99 99 SER HA H 4.473 0.000 1 959 99 99 SER HB2 H 3.122 0.000 2 960 99 99 SER HB3 H 3.161 0.000 2 961 99 99 SER C C 172.157 0.000 1 962 99 99 SER CA C 60.313 0.000 1 963 99 99 SER CB C 64.882 0.000 1 964 99 99 SER N N 116.618 0.000 1 965 100 100 SER H H 8.828 0.000 1 966 100 100 SER HA H 4.796 0.000 1 967 100 100 SER HB2 H 3.695 0.000 2 968 100 100 SER HB3 H 3.836 0.000 2 969 100 100 SER C C 174.520 0.000 1 970 100 100 SER CA C 56.702 0.000 1 971 100 100 SER CB C 65.840 0.000 1 972 100 100 SER N N 116.548 0.000 1 973 101 101 CYS H H 9.707 0.000 1 974 101 101 CYS HA H 4.701 0.000 1 975 101 101 CYS HB2 H 2.878 0.000 2 976 101 101 CYS HB3 H 3.317 0.000 2 977 101 101 CYS C C 176.322 0.000 1 978 101 101 CYS CA C 56.702 0.000 1 979 101 101 CYS CB C 40.783 0.000 1 980 101 101 CYS N N 122.260 0.000 1 981 102 102 SER HA H 4.555 0.000 1 982 102 102 SER HB2 H 3.871 0.000 2 983 102 102 SER HB3 H 4.050 0.000 2 984 102 102 SER C C 174.608 0.000 1 985 102 102 SER CA C 58.692 0.000 1 986 102 102 SER CB C 63.777 0.000 1 987 103 103 ASP H H 7.345 0.000 1 988 103 103 ASP HA H 4.375 0.000 1 989 103 103 ASP HB2 H 2.715 0.000 2 990 103 103 ASP HB3 H 3.613 0.000 2 991 103 103 ASP C C 177.163 0.000 1 992 103 103 ASP CA C 55.228 0.000 1 993 103 103 ASP CB C 41.152 0.000 1 994 103 103 ASP N N 120.368 0.000 1 995 104 104 GLY H H 8.480 0.000 1 996 104 104 GLY HA2 H 3.837 0.000 2 997 104 104 GLY HA3 H 4.009 0.000 2 998 104 104 GLY C C 174.420 0.000 1 999 104 104 GLY CA C 46.163 0.000 1 1000 104 104 GLY N N 108.319 0.000 1 1001 105 105 LEU H H 7.764 0.000 1 1002 105 105 LEU HA H 4.571 0.000 1 1003 105 105 LEU HB2 H 1.699 0.000 2 1004 105 105 LEU HB3 H 1.699 0.000 2 1005 105 105 LEU HG H 1.460 0.000 1 1006 105 105 LEU HD1 H 0.761 0.000 2 1007 105 105 LEU HD2 H 0.839 0.000 2 1008 105 105 LEU C C 176.582 0.000 1 1009 105 105 LEU CA C 54.344 0.000 1 1010 105 105 LEU CB C 43.879 0.000 1 1011 105 105 LEU CG C 27.034 0.000 1 1012 105 105 LEU CD1 C 24.975 0.000 1 1013 105 105 LEU CD2 C 22.567 0.000 1 1014 105 105 LEU N N 120.101 0.000 1 1015 106 106 ASP H H 8.214 0.000 1 1016 106 106 ASP HA H 4.686 0.000 1 1017 106 106 ASP HB2 H 2.730 0.000 2 1018 106 106 ASP HB3 H 2.966 0.000 2 1019 106 106 ASP C C 174.460 0.000 1 1020 106 106 ASP CA C 53.901 0.000 1 1021 106 106 ASP CB C 40.710 0.000 1 1022 106 106 ASP N N 114.614 0.000 1 1023 107 107 TYR H H 7.155 0.000 1 1024 107 107 TYR HA H 5.043 0.000 1 1025 107 107 TYR HB2 H 2.975 0.000 2 1026 107 107 TYR HB3 H 3.089 0.000 2 1027 107 107 TYR HD1 H 7.078 0.000 3 1028 107 107 TYR HD2 H 7.078 0.000 3 1029 107 107 TYR HE1 H 7.330 0.000 3 1030 107 107 TYR HE2 H 7.330 0.000 3 1031 107 107 TYR C C 174.620 0.000 1 1032 107 107 TYR CA C 55.597 0.000 1 1033 107 107 TYR CB C 40.341 0.000 1 1034 107 107 TYR CD1 C 132.200 0.000 3 1035 107 107 TYR CD2 C 132.200 0.000 3 1036 107 107 TYR CE1 C 130.583 0.000 3 1037 107 107 TYR CE2 C 130.583 0.000 3 1038 107 107 TYR N N 115.141 0.000 1 1039 108 108 PHE H H 9.042 0.000 1 1040 108 108 PHE HA H 5.369 0.000 1 1041 108 108 PHE HB2 H 3.057 0.000 2 1042 108 108 PHE HB3 H 3.285 0.000 2 1043 108 108 PHE HD1 H 7.355 0.000 3 1044 108 108 PHE HD2 H 7.355 0.000 3 1045 108 108 PHE C C 174.020 0.000 1 1046 108 108 PHE CA C 55.744 0.000 1 1047 108 108 PHE CB C 43.658 0.000 1 1048 108 108 PHE N N 120.463 0.000 1 1049 109 109 LYS H H 8.545 0.000 1 1050 109 109 LYS HA H 4.751 0.000 1 1051 109 109 LYS HB2 H 1.671 0.000 2 1052 109 109 LYS HB3 H 1.671 0.000 2 1053 109 109 LYS HG2 H 1.412 0.000 2 1054 109 109 LYS HG3 H 1.412 0.000 2 1055 109 109 LYS HD2 H 1.671 0.000 2 1056 109 109 LYS HD3 H 1.671 0.000 2 1057 109 109 LYS HE2 H 2.999 0.000 2 1058 109 109 LYS HE3 H 2.999 0.000 2 1059 109 109 LYS C C 177.864 0.000 1 1060 109 109 LYS CA C 55.891 0.000 1 1061 109 109 LYS CB C 35.846 0.000 1 1062 109 109 LYS CG C 24.702 0.000 1 1063 109 109 LYS CD C 29.162 0.000 1 1064 109 109 LYS CE C 41.543 0.000 1 1065 109 109 LYS N N 119.375 0.000 1 1066 112 112 ASP HA H 4.190 0.000 1 1067 112 112 ASP HB2 H 2.731 0.000 2 1068 112 112 ASP HB3 H 2.861 0.000 2 1069 112 112 ASP C C 178.097 0.000 1 1070 112 112 ASP CA C 55.121 0.000 1 1071 112 112 ASP CB C 43.670 0.000 1 1072 113 113 LYS H H 8.648 0.000 1 1073 113 113 LYS HA H 4.732 0.000 1 1074 113 113 LYS HB2 H 1.738 0.000 2 1075 113 113 LYS HB3 H 1.618 0.000 2 1076 113 113 LYS HG2 H 1.395 0.000 2 1077 113 113 LYS HG3 H 1.395 0.000 2 1078 113 113 LYS HD2 H 1.699 0.000 2 1079 113 113 LYS HD3 H 1.699 0.000 2 1080 113 113 LYS HE2 H 3.024 0.000 2 1081 113 113 LYS HE3 H 3.024 0.000 2 1082 113 113 LYS C C 174.780 0.000 1 1083 113 113 LYS CA C 55.375 0.000 1 1084 113 113 LYS CB C 36.509 0.000 1 1085 113 113 LYS CG C 24.884 0.000 1 1086 113 113 LYS CD C 29.071 0.000 1 1087 113 113 LYS CE C 41.479 0.000 1 1088 113 113 LYS N N 119.219 0.000 1 1089 114 114 ASP H H 9.014 0.000 1 1090 114 114 ASP HA H 4.381 0.000 1 1091 114 114 ASP HB2 H 2.684 0.000 2 1092 114 114 ASP HB3 H 3.127 0.000 2 1093 114 114 ASP C C 176.342 0.000 1 1094 114 114 ASP CA C 55.375 0.000 1 1095 114 114 ASP CB C 39.383 0.000 1 1096 114 114 ASP N N 121.099 0.000 1 1097 115 115 CYS H H 8.842 0.000 1 1098 115 115 CYS HA H 5.698 0.000 1 1099 115 115 CYS HB2 H 2.633 0.000 2 1100 115 115 CYS HB3 H 3.059 0.000 2 1101 115 115 CYS C C 174.820 0.000 1 1102 115 115 CYS CA C 55.744 0.000 1 1103 115 115 CYS CB C 46.532 0.000 1 1104 115 115 CYS N N 118.861 0.000 1 1105 116 116 LYS H H 9.106 0.000 1 1106 116 116 LYS HA H 4.854 0.000 1 1107 116 116 LYS HB2 H 1.811 0.000 2 1108 116 116 LYS HB3 H 1.966 0.000 2 1109 116 116 LYS HG2 H 1.543 0.000 2 1110 116 116 LYS HG3 H 1.543 0.000 2 1111 116 116 LYS HD2 H 1.803 0.000 2 1112 116 116 LYS HD3 H 1.803 0.000 2 1113 116 116 LYS HE2 H 3.040 0.000 2 1114 116 116 LYS HE3 H 3.042 0.000 2 1115 116 116 LYS C C 175.561 0.000 1 1116 116 116 LYS CA C 54.565 0.000 1 1117 116 116 LYS CB C 37.172 0.000 1 1118 116 116 LYS CG C 24.429 0.000 1 1119 116 116 LYS CD C 28.889 0.000 1 1120 116 116 LYS CE C 41.998 0.000 1 1121 116 116 LYS N N 122.107 0.000 1 1122 117 117 LEU H H 8.635 0.000 1 1123 117 117 LEU HA H 4.115 0.000 1 1124 117 117 LEU HB2 H 1.461 0.000 2 1125 117 117 LEU HB3 H 1.589 0.000 2 1126 117 117 LEU HG H 1.406 0.000 1 1127 117 117 LEU HD1 H 0.760 0.000 2 1128 117 117 LEU HD2 H 0.629 0.000 2 1129 117 117 LEU C C 176.622 0.000 1 1130 117 117 LEU CA C 56.923 0.000 1 1131 117 117 LEU CB C 42.847 0.000 1 1132 117 117 LEU CG C 27.160 0.000 1 1133 117 117 LEU CD1 C 24.937 0.000 1 1134 117 117 LEU CD2 C 24.937 0.000 1 1135 117 117 LEU N N 124.165 0.000 1 1136 118 118 PHE H H 8.764 0.000 1 1137 118 118 PHE HA H 4.631 0.000 1 1138 118 118 PHE HB2 H 2.617 0.000 2 1139 118 118 PHE HB3 H 2.731 0.000 2 1140 118 118 PHE HD1 H 7.013 0.000 3 1141 118 118 PHE HD2 H 7.013 0.000 3 1142 118 118 PHE C C 173.078 0.000 1 1143 118 118 PHE CA C 57.807 0.000 1 1144 118 118 PHE CB C 40.931 0.000 1 1145 118 118 PHE CD1 C 131.677 0.000 3 1146 118 118 PHE CD2 C 131.677 0.000 3 1147 118 118 PHE N N 127.062 0.000 1 1148 119 119 LYS H H 7.324 0.000 1 1149 119 119 LYS HA H 3.831 0.000 1 1150 119 119 LYS HB2 H 1.520 0.000 2 1151 119 119 LYS HB3 H 1.624 0.000 2 1152 119 119 LYS HG2 H 1.185 0.000 2 1153 119 119 LYS HG3 H 1.185 0.000 2 1154 119 119 LYS HD2 H 1.559 0.000 2 1155 119 119 LYS HD3 H 1.559 0.000 2 1156 119 119 LYS HE2 H 2.878 0.000 2 1157 119 119 LYS HE3 H 2.878 0.000 2 1158 119 119 LYS C C 179.806 0.000 1 1159 119 119 LYS CA C 58.029 0.000 1 1160 119 119 LYS CB C 34.372 0.000 1 1161 119 119 LYS CG C 24.520 0.000 1 1162 119 119 LYS CD C 29.162 0.000 1 1163 119 119 LYS CE C 41.907 0.000 1 1164 119 119 LYS N N 130.601 0.000 1 stop_ save_