data_16019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the protein TM1081 ; _BMRB_accession_number 16019 _BMRB_flat_file_name bmr16019.str _Entry_type original _Submission_date 2008-11-04 _Accession_date 2008-11-04 _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 Serrano Pedro . . 2 Geralt Micheal . . 3 Mohanty Biswaranjan . . 4 Pedrini Bill . . 5 Horst Reto . . 6 Wuthrich Kurt . . 7 Wilson Ian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 685 "13C chemical shifts" 403 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-31 original author . stop_ _Original_release_date 2012-05-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of NMR and crystal structures highlights conformational isomerism in protein active sites' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20944236 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Pedrini Bill . . 3 Geralt Michael . . 4 Jaudzems Kristaps . . 5 Mohanty Biswaranjan . . 6 Horst Reto . . 7 Herrmann Torsten . . 8 Elsliger Marc-Andre . . 9 Wilson Ian A. . 10 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun.' _Journal_volume 66 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1393 _Page_last 1405 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TM1081 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TM1081 $TM1081 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_TM1081 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM1081 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MGSDKIHHHHHHMFPYKIVD DVVILMPNKELNIENAHLFK KWVFDEFLNKGYNKIFLVLS DVESIDSFSLGVIVNILKSI SSSGGFFALVSPNEKVERVL SLTNLDRIVKIYDTISEAME EVRRK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 ASP 5 LYS 6 ILE 7 HIS 8 HIS 9 HIS 10 HIS 11 HIS 12 HIS 13 MET 14 PHE 15 PRO 16 TYR 17 LYS 18 ILE 19 VAL 20 ASP 21 ASP 22 VAL 23 VAL 24 ILE 25 LEU 26 MET 27 PRO 28 ASN 29 LYS 30 GLU 31 LEU 32 ASN 33 ILE 34 GLU 35 ASN 36 ALA 37 HIS 38 LEU 39 PHE 40 LYS 41 LYS 42 TRP 43 VAL 44 PHE 45 ASP 46 GLU 47 PHE 48 LEU 49 ASN 50 LYS 51 GLY 52 TYR 53 ASN 54 LYS 55 ILE 56 PHE 57 LEU 58 VAL 59 LEU 60 SER 61 ASP 62 VAL 63 GLU 64 SER 65 ILE 66 ASP 67 SER 68 PHE 69 SER 70 LEU 71 GLY 72 VAL 73 ILE 74 VAL 75 ASN 76 ILE 77 LEU 78 LYS 79 SER 80 ILE 81 SER 82 SER 83 SER 84 GLY 85 GLY 86 PHE 87 PHE 88 ALA 89 LEU 90 VAL 91 SER 92 PRO 93 ASN 94 GLU 95 LYS 96 VAL 97 GLU 98 ARG 99 VAL 100 LEU 101 SER 102 LEU 103 THR 104 ASN 105 LEU 106 ASP 107 ARG 108 ILE 109 VAL 110 LYS 111 ILE 112 TYR 113 ASP 114 THR 115 ILE 116 SER 117 GLU 118 ALA 119 MET 120 GLU 121 GLU 122 VAL 123 ARG 124 ARG 125 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2KA5 "Nmr Structure Of The Protein Tm1081" 100.00 125 100.00 100.00 1.71e-82 PDB 3F43 "Crystal Structure Of A Putative Anti-sigma Factor Antagonist (tm1081) From Thermotoga Maritima At 1.59 A Resolution" 99.20 125 97.58 97.58 1.30e-78 GB AAD36158 "anti-sigma factor antagonist, putative [Thermotoga maritima MSB8]" 90.40 113 100.00 100.00 2.98e-72 GB ABQ47668 "anti-sigma-factor antagonist [Thermotoga petrophila RKU-1]" 90.40 113 99.12 100.00 4.71e-72 GB ACB10069 "anti-sigma-factor antagonist [Thermotoga sp. RQ2]" 90.40 113 98.23 99.12 3.32e-71 GB AGL50009 "anti-sigma F factor antagonist (spoIIAA-2); anti sigma b factor antagonist RsbV [Thermotoga maritima MSB8]" 90.40 113 100.00 100.00 2.98e-72 GB AHD19011 "anti-sigma factor antagonist [Thermotoga maritima MSB8]" 90.40 113 100.00 100.00 2.98e-72 REF NP_228887 "anti-sigma factor antagonist [Thermotoga maritima MSB8]" 90.40 113 100.00 100.00 2.98e-72 REF WP_004080402 "MULTISPECIES: anti-sigma factor antagonist [Thermotoga]" 90.40 113 100.00 100.00 2.98e-72 REF WP_011944077 "anti-sigma factor antagonist [Thermotoga petrophila]" 90.40 113 99.12 100.00 4.71e-72 REF WP_012311312 "MULTISPECIES: anti-sigma factor antagonist [Thermotoga]" 90.40 113 98.23 99.12 3.32e-71 REF WP_039446238 "anti-sigma factor antagonist [Thermotoga sp. Cell2]" 90.40 113 97.35 99.12 5.25e-71 SP Q9X0H0 "RecName: Full=Putative anti-sigma factor antagonist TM_1081" 90.40 113 100.00 100.00 2.98e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM1081 'Thermotoga maritima' 2336 Bacteria . Thermotoga maritima stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $TM1081 'recombinant technology' . Escherichia coli Rosseta DE3 MH4a 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 $TM1081 1.3 mM '[U-98% 13C; U-98% 15N]' 'sodium azide' 0.3 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' 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' stop_ _Details . save_ save_ASCAN _Saveframe_category software _Name ASCAN _Version . loop_ _Vendor _Address _Electronic_address 'Fiorito, F., Herrmann, T. Damberger, F. Fred, Wuthrich, K.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 190 . mM pH 6.5 . pH pressure 1 . atm temperature 313 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 . indirect . . . 0.404808636 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_ _Software_label $CARA $ASCAN stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' 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 TM1081 _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 3 3 SER HB2 H 4.100 0.025 2 2 3 3 SER HB3 H 3.640 0.025 2 3 4 4 ASP H H 8.577 0.025 1 4 4 4 ASP HA H 4.688 0.025 1 5 4 4 ASP HB2 H 2.773 0.025 2 6 4 4 ASP HB3 H 2.773 0.025 2 7 4 4 ASP CA C 54.292 0.4 1 8 4 4 ASP CB C 41.124 0.4 1 9 4 4 ASP N N 122.517 0.4 1 10 6 6 ILE HA H 3.928 0.025 1 11 6 6 ILE CA C 62.200 0.4 1 12 6 6 ILE CB C 38.132 0.4 1 13 7 7 HIS H H 8.395 0.025 1 14 7 7 HIS HA H 4.687 0.025 1 15 7 7 HIS HB2 H 3.175 0.025 2 16 7 7 HIS HB3 H 4.800 0.025 2 17 7 7 HIS CA C 55.294 0.4 1 18 7 7 HIS CB C 29.627 0.4 1 19 7 7 HIS N N 122.356 0.4 1 20 10 10 HIS HB2 H 3.350 0.025 2 21 10 10 HIS HB3 H 3.210 0.025 2 22 10 10 HIS HD2 H 7.243 0.025 1 23 10 10 HIS HE1 H 7.867 0.025 1 24 10 10 HIS CB C 31.360 0.4 1 25 10 10 HIS CD2 C 119.212 0.4 1 26 10 10 HIS CE1 C 137.819 0.4 1 27 11 11 HIS HA H 4.578 0.025 1 28 11 11 HIS HB2 H 3.363 0.025 2 29 11 11 HIS HB3 H 3.363 0.025 2 30 11 11 HIS HD1 H 7.383 0.025 1 31 11 11 HIS HE1 H 7.199 0.025 1 32 11 11 HIS CA C 59.219 0.4 1 33 11 11 HIS CB C 29.226 0.4 1 34 11 11 HIS CD2 C 119.228 0.4 1 35 14 14 PHE H H 8.358 0.025 1 36 14 14 PHE HA H 4.589 0.025 1 37 14 14 PHE HB2 H 1.910 0.025 2 38 14 14 PHE HB3 H 2.180 0.025 2 39 14 14 PHE HD1 H 7.168 0.025 3 40 14 14 PHE HE1 H 7.396 0.025 3 41 14 14 PHE CA C 55.860 0.4 1 42 14 14 PHE CB C 35.320 0.4 1 43 14 14 PHE CD1 C 129.535 0.4 3 44 14 14 PHE CE1 C 131.493 0.4 3 45 14 14 PHE N N 117.310 0.4 1 46 15 15 PRO HA H 4.700 0.025 1 47 15 15 PRO HB2 H 2.520 0.025 2 48 15 15 PRO HB3 H 2.119 0.025 2 49 15 15 PRO HD2 H 3.858 0.025 2 50 15 15 PRO HD3 H 4.114 0.025 2 51 15 15 PRO HG2 H 2.101 0.025 2 52 15 15 PRO HG3 H 2.301 0.025 2 53 15 15 PRO CA C 63.118 0.4 1 54 15 15 PRO CB C 32.509 0.4 1 55 15 15 PRO CD C 50.914 0.4 1 56 15 15 PRO CG C 28.368 0.4 1 57 16 16 TYR H H 7.957 0.025 1 58 16 16 TYR HA H 5.666 0.025 1 59 16 16 TYR HB2 H 2.862 0.025 2 60 16 16 TYR HB3 H 3.397 0.025 2 61 16 16 TYR HD1 H 7.176 0.025 3 62 16 16 TYR HD2 H 7.176 0.025 3 63 16 16 TYR HE1 H 6.682 0.025 3 64 16 16 TYR HE2 H 6.682 0.025 3 65 16 16 TYR CA C 56.096 0.4 1 66 16 16 TYR CB C 42.046 0.4 1 67 16 16 TYR CD1 C 133.365 0.4 3 68 16 16 TYR CE1 C 118.221 0.4 3 69 16 16 TYR N N 116.090 0.4 1 70 17 17 LYS H H 9.064 0.025 1 71 17 17 LYS HA H 4.507 0.025 1 72 17 17 LYS HB2 H 1.699 0.025 2 73 17 17 LYS HB3 H 1.781 0.025 2 74 17 17 LYS HD2 H 1.663 0.025 2 75 17 17 LYS HD3 H 1.663 0.025 2 76 17 17 LYS HE2 H 2.939 0.025 2 77 17 17 LYS HE3 H 2.939 0.025 2 78 17 17 LYS HG2 H 1.365 0.025 2 79 17 17 LYS HG3 H 1.365 0.025 2 80 17 17 LYS CA C 54.750 0.4 1 81 17 17 LYS CB C 36.729 0.4 1 82 17 17 LYS CD C 29.190 0.4 1 83 17 17 LYS CE C 42.200 0.4 1 84 17 17 LYS CG C 24.621 0.4 1 85 17 17 LYS N N 119.301 0.4 1 86 17 17 LYS NZ N 67.949 0.4 1 87 18 18 ILE H H 8.585 0.025 1 88 18 18 ILE HA H 4.980 0.025 1 89 18 18 ILE HB H 1.793 0.025 1 90 18 18 ILE HG12 H 0.899 0.025 2 91 18 18 ILE HG13 H 0.899 0.025 2 92 18 18 ILE HG2 H 0.785 0.025 2 93 18 18 ILE CA C 60.307 0.4 1 94 18 18 ILE CB C 38.786 0.4 1 95 18 18 ILE CD1 C 13.680 0.4 1 96 18 18 ILE CG1 C 28.062 0.4 1 97 18 18 ILE CG2 C 17.199 0.4 1 98 18 18 ILE N N 123.087 0.4 1 99 19 19 VAL H H 9.048 0.025 1 100 19 19 VAL HA H 4.222 0.025 1 101 19 19 VAL HB H 1.831 0.025 1 102 19 19 VAL HG1 H 0.916 0.025 2 103 19 19 VAL HG2 H 0.861 0.025 2 104 19 19 VAL CA C 60.994 0.4 1 105 19 19 VAL CB C 33.647 0.4 1 106 19 19 VAL CG1 C 20.717 0.4 2 107 19 19 VAL CG2 C 20.717 0.4 2 108 19 19 VAL N N 130.001 0.4 1 109 20 20 ASP H H 9.004 0.025 1 110 20 20 ASP HA H 4.181 0.025 1 111 20 20 ASP HB2 H 2.908 0.025 2 112 20 20 ASP HB3 H 2.908 0.025 2 113 20 20 ASP CA C 56.430 0.4 1 114 20 20 ASP CB C 38.985 0.4 1 115 20 20 ASP N N 125.762 0.4 1 116 21 21 ASP H H 8.482 0.025 1 117 21 21 ASP HA H 4.588 0.025 1 118 21 21 ASP HB2 H 3.087 0.025 2 119 21 21 ASP HB3 H 2.817 0.025 2 120 21 21 ASP CA C 54.041 0.4 1 121 21 21 ASP CB C 39.956 0.4 1 122 21 21 ASP N N 117.082 0.4 1 123 22 22 VAL H H 8.285 0.025 1 124 22 22 VAL HA H 4.240 0.025 1 125 22 22 VAL HB H 1.984 0.025 1 126 22 22 VAL HG1 H -0.045 0.025 2 127 22 22 VAL HG2 H 0.772 0.025 2 128 22 22 VAL CA C 61.444 0.4 1 129 22 22 VAL CB C 33.324 0.4 1 130 22 22 VAL CG1 C 20.380 0.4 2 131 22 22 VAL CG2 C 21.738 0.4 2 132 22 22 VAL N N 120.862 0.4 1 133 23 23 VAL H H 8.361 0.025 1 134 23 23 VAL HA H 4.005 0.025 1 135 23 23 VAL HB H 1.706 0.025 1 136 23 23 VAL HG1 H -0.268 0.025 2 137 23 23 VAL HG2 H 0.365 0.025 2 138 23 23 VAL CA C 61.377 0.4 1 139 23 23 VAL CB C 32.480 0.4 1 140 23 23 VAL CG1 C 20.326 0.4 2 141 23 23 VAL CG2 C 21.457 0.4 2 142 23 23 VAL N N 125.703 0.4 1 143 24 24 ILE H H 9.282 0.025 1 144 24 24 ILE HA H 4.643 0.025 1 145 24 24 ILE HB H 2.018 0.025 1 146 24 24 ILE HD1 H 0.805 0.025 2 147 24 24 ILE HG12 H 1.556 0.025 2 148 24 24 ILE HG13 H 1.556 0.025 2 149 24 24 ILE HG2 H 0.941 0.025 2 150 24 24 ILE CA C 60.135 0.4 1 151 24 24 ILE CB C 37.921 0.4 1 152 24 24 ILE CD1 C 13.803 0.4 1 153 24 24 ILE CG1 C 27.753 0.4 1 154 24 24 ILE CG2 C 19.099 0.4 1 155 24 24 ILE N N 127.998 0.4 1 156 25 25 LEU H H 9.224 0.025 1 157 25 25 LEU HA H 4.847 0.025 1 158 25 25 LEU HB2 H 1.540 0.025 2 159 25 25 LEU HB3 H 2.350 0.025 2 160 25 25 LEU HD1 H 0.948 0.025 2 161 25 25 LEU HD2 H 0.568 0.025 2 162 25 25 LEU HG H 1.715 0.025 1 163 25 25 LEU CA C 54.292 0.4 1 164 25 25 LEU CB C 44.600 0.4 1 165 25 25 LEU CD1 C 27.190 0.4 2 166 25 25 LEU CD2 C 24.283 0.4 2 167 25 25 LEU CG C 26.518 0.4 1 168 25 25 LEU N N 125.762 0.4 1 169 26 26 MET H H 8.744 0.025 1 170 26 26 MET HA H 5.106 0.025 1 171 26 26 MET HB2 H 2.277 0.025 2 172 26 26 MET HB3 H 1.867 0.025 2 173 26 26 MET HE H 2.047 0.025 2 174 26 26 MET HG2 H 2.385 0.025 2 175 26 26 MET HG3 H 2.385 0.025 2 176 26 26 MET CA C 53.011 0.4 1 177 26 26 MET CB C 34.133 0.4 1 178 26 26 MET CE C 16.700 0.4 1 179 26 26 MET CG C 31.649 0.4 1 180 26 26 MET N N 120.748 0.4 1 181 27 27 PRO HA H 3.803 0.025 1 182 27 27 PRO HB2 H 1.375 0.025 2 183 27 27 PRO HB3 H 1.052 0.025 2 184 27 27 PRO HD2 H 3.209 0.025 2 185 27 27 PRO HD3 H 4.184 0.025 2 186 27 27 PRO HG2 H 1.375 0.025 2 187 27 27 PRO HG3 H 1.784 0.025 2 188 27 27 PRO CA C 63.394 0.4 1 189 27 27 PRO CB C 30.673 0.4 1 190 27 27 PRO CD C 49.560 0.4 1 191 27 27 PRO CG C 28.176 0.4 1 192 28 28 ASN H H 9.190 0.025 1 193 28 28 ASN HA H 5.187 0.025 1 194 28 28 ASN HB2 H 2.913 0.025 2 195 28 28 ASN HB3 H 3.149 0.025 2 196 28 28 ASN HD21 H 6.832 0.025 2 197 28 28 ASN HD22 H 7.567 0.025 2 198 28 28 ASN CA C 52.019 0.4 1 199 28 28 ASN CB C 40.723 0.4 1 200 28 28 ASN N N 119.590 0.4 1 201 28 28 ASN ND2 N 112.062 0.4 1 202 29 29 LYS H H 9.197 0.025 1 203 29 29 LYS HA H 3.675 0.025 1 204 29 29 LYS HD2 H 1.803 0.025 2 205 29 29 LYS HD3 H 1.803 0.025 2 206 29 29 LYS HE2 H 2.743 0.025 2 207 29 29 LYS HE3 H 2.825 0.025 2 208 29 29 LYS HG2 H 1.455 0.025 2 209 29 29 LYS HG3 H 1.455 0.025 2 210 29 29 LYS CD C 29.898 0.4 1 211 29 29 LYS CE C 42.024 0.4 1 212 29 29 LYS CG C 25.439 0.4 1 213 29 29 LYS N N 119.622 0.4 1 214 30 30 GLU H H 8.390 0.025 1 215 30 30 GLU HA H 4.523 0.025 1 216 30 30 GLU HB2 H 2.061 0.025 2 217 30 30 GLU HG2 H 2.260 0.025 2 218 30 30 GLU HG3 H 2.337 0.025 2 219 30 30 GLU CA C 56.488 0.4 1 220 30 30 GLU CB C 30.866 0.4 1 221 30 30 GLU CG C 36.471 0.4 1 222 31 31 LEU HA H 5.033 0.025 1 223 31 31 LEU HB2 H 1.633 0.025 2 224 31 31 LEU HB3 H 1.551 0.025 2 225 31 31 LEU HD1 H 0.522 0.025 2 226 31 31 LEU HD2 H 0.573 0.025 2 227 31 31 LEU HG H 1.641 0.025 1 228 31 31 LEU CA C 53.475 0.4 1 229 31 31 LEU CB C 42.940 0.4 1 230 31 31 LEU CD1 C 24.926 0.4 2 231 31 31 LEU CD2 C 23.568 0.4 2 232 31 31 LEU CG C 26.875 0.4 1 233 32 32 ASN HA H 4.920 0.025 1 234 32 32 ASN HB2 H 3.263 0.025 2 235 32 32 ASN HB3 H 2.961 0.025 2 236 32 32 ASN HD21 H 7.022 0.025 2 237 32 32 ASN HD22 H 7.790 0.025 2 238 32 32 ASN CA C 51.900 0.4 1 239 32 32 ASN CB C 38.404 0.4 1 240 32 32 ASN ND2 N 110.604 0.4 1 241 33 33 ILE HA H 4.050 0.025 1 242 33 33 ILE HD1 H 0.527 0.025 2 243 33 33 ILE HG12 H 1.783 0.025 2 244 33 33 ILE HG13 H 1.783 0.025 2 245 33 33 ILE HG2 H 0.890 0.025 2 246 33 33 ILE CA C 63.110 0.4 1 247 33 33 ILE CD1 C 13.762 0.4 1 248 33 33 ILE CG1 C 28.174 0.4 1 249 33 33 ILE CG2 C 16.624 0.4 1 250 34 34 GLU H H 8.025 0.025 1 251 34 34 GLU HA H 4.308 0.025 1 252 34 34 GLU HB2 H 2.152 0.025 2 253 34 34 GLU HB3 H 2.152 0.025 2 254 34 34 GLU HG2 H 2.300 0.025 2 255 34 34 GLU HG3 H 2.368 0.025 2 256 34 34 GLU CA C 58.540 0.4 1 257 34 34 GLU CB C 29.620 0.4 1 258 34 34 GLU CG C 36.696 0.4 1 259 34 34 GLU N N 119.961 0.4 1 260 35 35 ASN H H 8.182 0.025 1 261 35 35 ASN HA H 5.050 0.025 1 262 35 35 ASN HB2 H 2.933 0.025 2 263 35 35 ASN HB3 H 3.172 0.025 2 264 35 35 ASN HD21 H 7.645 0.025 2 265 35 35 ASN HD22 H 7.382 0.025 2 266 35 35 ASN CA C 52.353 0.4 1 267 35 35 ASN CB C 39.586 0.4 1 268 35 35 ASN N N 114.624 0.4 1 269 35 35 ASN ND2 N 107.658 0.4 1 270 36 36 ALA H H 9.069 0.025 1 271 36 36 ALA HA H 4.263 0.025 1 272 36 36 ALA HB H 1.707 0.025 2 273 36 36 ALA CA C 56.351 0.4 1 274 36 36 ALA CB C 18.665 0.4 1 275 36 36 ALA N N 125.937 0.4 1 276 37 37 HIS H H 8.970 0.025 1 277 37 37 HIS CA C 59.307 0.4 1 278 37 37 HIS N N 116.276 0.4 1 279 38 38 LEU H H 7.393 0.025 1 280 38 38 LEU HA H 4.193 0.025 1 281 38 38 LEU HB2 H 1.872 0.025 2 282 38 38 LEU HB3 H 1.647 0.025 2 283 38 38 LEU HD1 H 1.014 0.025 2 284 38 38 LEU HD2 H 0.923 0.025 2 285 38 38 LEU HG H 1.424 0.025 1 286 38 38 LEU CA C 57.366 0.4 1 287 38 38 LEU CB C 41.257 0.4 1 288 38 38 LEU CD1 C 25.248 0.4 2 289 38 38 LEU CD2 C 22.873 0.4 2 290 38 38 LEU CG C 26.794 0.4 1 291 38 38 LEU N N 121.742 0.4 1 292 39 39 PHE H H 8.293 0.025 1 293 39 39 PHE HA H 4.873 0.025 1 294 39 39 PHE HB2 H 3.335 0.025 2 295 39 39 PHE HB3 H 3.483 0.025 2 296 39 39 PHE HD1 H 7.492 0.025 3 297 39 39 PHE HD2 H 7.492 0.025 3 298 39 39 PHE HE1 H 7.280 0.025 3 299 39 39 PHE HE2 H 7.280 0.025 3 300 39 39 PHE CA C 61.640 0.4 1 301 39 39 PHE CB C 39.330 0.4 1 302 39 39 PHE CD1 C 132.262 0.4 3 303 39 39 PHE CE1 C 130.070 0.4 3 304 39 39 PHE N N 128.820 0.4 1 305 40 40 LYS H H 8.553 0.025 1 306 40 40 LYS HA H 3.691 0.025 1 307 40 40 LYS HB2 H 2.104 0.025 2 308 40 40 LYS HB3 H 2.155 0.025 2 309 40 40 LYS HG2 H 1.452 0.025 2 310 40 40 LYS HG3 H 1.452 0.025 2 311 40 40 LYS CA C 60.440 0.4 1 312 40 40 LYS CB C 32.698 0.4 1 313 40 40 LYS CD C 21.596 0.4 1 314 40 40 LYS CG C 25.393 0.4 1 315 40 40 LYS N N 119.038 0.4 1 316 40 40 LYS NZ N 61.227 0.4 1 317 41 41 LYS H H 7.878 0.025 1 318 41 41 LYS HA H 4.110 0.025 1 319 41 41 LYS HB2 H 1.952 0.025 2 320 41 41 LYS HB3 H 2.052 0.025 2 321 41 41 LYS HG2 H 1.617 0.025 2 322 41 41 LYS HG3 H 1.557 0.025 2 323 41 41 LYS CA C 59.571 0.4 1 324 41 41 LYS CB C 32.801 0.4 1 325 41 41 LYS CG C 24.818 0.4 1 326 41 41 LYS N N 117.678 0.4 1 327 42 42 TRP H H 8.262 0.025 1 328 42 42 TRP HA H 4.602 0.025 1 329 42 42 TRP HB2 H 3.756 0.025 2 330 42 42 TRP HB3 H 3.430 0.025 2 331 42 42 TRP HD1 H 7.542 0.025 1 332 42 42 TRP HE3 H 7.724 0.025 1 333 42 42 TRP HH2 H 7.367 0.025 1 334 42 42 TRP HZ2 H 7.816 0.025 1 335 42 42 TRP HZ3 H 7.199 0.025 1 336 42 42 TRP CA C 61.152 0.4 1 337 42 42 TRP CB C 28.193 0.4 1 338 42 42 TRP CD1 C 127.863 0.4 1 339 42 42 TRP CE3 C 121.355 0.4 1 340 42 42 TRP CH2 C 125.086 0.4 1 341 42 42 TRP CZ2 C 115.155 0.4 1 342 42 42 TRP CZ3 C 121.208 0.4 1 343 42 42 TRP N N 119.798 0.4 1 344 43 43 VAL H H 8.236 0.025 1 345 43 43 VAL HA H 3.279 0.025 1 346 43 43 VAL HB H 1.945 0.025 1 347 43 43 VAL HG1 H 0.709 0.025 2 348 43 43 VAL HG2 H 0.605 0.025 2 349 43 43 VAL CA C 65.855 0.4 1 350 43 43 VAL CB C 31.365 0.4 1 351 43 43 VAL CG1 C 21.445 0.4 2 352 43 43 VAL CG2 C 23.808 0.4 2 353 43 43 VAL N N 115.953 0.4 1 354 44 44 PHE H H 8.475 0.025 1 355 44 44 PHE HA H 4.070 0.025 1 356 44 44 PHE HB2 H 3.284 0.025 2 357 44 44 PHE HB3 H 3.087 0.025 2 358 44 44 PHE HD1 H 7.541 0.025 3 359 44 44 PHE HD2 H 7.541 0.025 3 360 44 44 PHE HE1 H 7.261 0.025 3 361 44 44 PHE HE2 H 7.261 0.025 3 362 44 44 PHE CA C 62.574 0.4 1 363 44 44 PHE CB C 38.389 0.4 1 364 44 44 PHE CD1 C 131.893 0.4 3 365 44 44 PHE CE1 C 131.571 0.4 3 366 44 44 PHE N N 119.438 0.4 1 367 45 45 ASP H H 9.169 0.025 1 368 45 45 ASP HA H 4.394 0.025 1 369 45 45 ASP HB2 H 2.958 0.025 2 370 45 45 ASP HB3 H 2.594 0.025 2 371 45 45 ASP CA C 57.516 0.4 1 372 45 45 ASP CB C 40.602 0.4 1 373 45 45 ASP N N 117.985 0.4 1 374 46 46 GLU H H 8.168 0.025 1 375 46 46 GLU HA H 4.042 0.025 1 376 46 46 GLU HB2 H 0.637 0.025 2 377 46 46 GLU HB3 H 0.558 0.025 2 378 46 46 GLU HG2 H 1.878 0.025 2 379 46 46 GLU HG3 H 1.984 0.025 2 380 46 46 GLU CA C 56.052 0.4 1 381 46 46 GLU CB C 28.287 0.4 1 382 46 46 GLU CG C 35.785 0.4 1 383 46 46 GLU N N 112.661 0.4 1 384 47 47 PHE H H 6.670 0.025 1 385 47 47 PHE HA H 5.294 0.025 1 386 47 47 PHE HB2 H 3.061 0.025 2 387 47 47 PHE HB3 H 2.939 0.025 2 388 47 47 PHE HD1 H 6.550 0.025 3 389 47 47 PHE HD2 H 6.550 0.025 3 390 47 47 PHE HE1 H 5.804 0.025 3 391 47 47 PHE HE2 H 5.804 0.025 3 392 47 47 PHE CA C 57.500 0.4 1 393 47 47 PHE CB C 39.453 0.4 1 394 47 47 PHE CD1 C 131.566 0.4 3 395 47 47 PHE CE1 C 130.631 0.4 3 396 47 47 PHE N N 110.959 0.4 1 397 48 48 LEU H H 8.391 0.025 1 398 48 48 LEU HA H 4.364 0.025 1 399 48 48 LEU HB2 H 1.547 0.025 2 400 48 48 LEU HB3 H 1.547 0.025 2 401 48 48 LEU HD1 H 0.224 0.025 2 402 48 48 LEU HD2 H 0.756 0.025 2 403 48 48 LEU HG H 1.442 0.025 1 404 48 48 LEU CA C 58.703 0.4 1 405 48 48 LEU CB C 40.389 0.4 1 406 48 48 LEU CD1 C 24.352 0.4 2 407 48 48 LEU CD2 C 22.942 0.4 2 408 48 48 LEU CG C 27.234 0.4 1 409 48 48 LEU N N 122.221 0.4 1 410 49 49 ASN H H 9.442 0.025 1 411 49 49 ASN HA H 4.736 0.025 1 412 49 49 ASN HB2 H 2.954 0.025 2 413 49 49 ASN HB3 H 2.920 0.025 2 414 49 49 ASN HD21 H 7.620 0.025 2 415 49 49 ASN HD22 H 6.939 0.025 2 416 49 49 ASN CA C 54.091 0.4 1 417 49 49 ASN CB C 37.514 0.4 1 418 49 49 ASN N N 116.270 0.4 1 419 49 49 ASN ND2 N 109.887 0.4 1 420 50 50 LYS H H 7.169 0.025 1 421 50 50 LYS HA H 4.511 0.025 1 422 50 50 LYS HB2 H 2.209 0.025 2 423 50 50 LYS HB3 H 1.741 0.025 2 424 50 50 LYS HD2 H 1.833 0.025 2 425 50 50 LYS HD3 H 1.833 0.025 2 426 50 50 LYS HE2 H 3.120 0.025 2 427 50 50 LYS HE3 H 3.120 0.025 2 428 50 50 LYS HG2 H 1.411 0.025 2 429 50 50 LYS HG3 H 1.283 0.025 2 430 50 50 LYS CA C 55.495 0.4 1 431 50 50 LYS CB C 32.769 0.4 1 432 50 50 LYS CD C 29.113 0.4 1 433 50 50 LYS CE C 42.334 0.4 1 434 50 50 LYS CG C 25.553 0.4 1 435 50 50 LYS N N 116.407 0.4 1 436 51 51 GLY H H 7.597 0.025 1 437 51 51 GLY HA2 H 4.163 0.025 2 438 51 51 GLY HA3 H 3.655 0.025 2 439 51 51 GLY CA C 45.378 0.4 1 440 51 51 GLY N N 105.302 0.4 1 441 52 52 TYR H H 7.769 0.025 1 442 52 52 TYR HA H 4.753 0.025 1 443 52 52 TYR HB2 H 2.738 0.025 2 444 52 52 TYR HB3 H 2.969 0.025 2 445 52 52 TYR HD1 H 7.317 0.025 3 446 52 52 TYR HD2 H 7.317 0.025 3 447 52 52 TYR HE1 H 6.890 0.025 3 448 52 52 TYR HE2 H 6.890 0.025 3 449 52 52 TYR CA C 57.832 0.4 1 450 52 52 TYR CB C 38.431 0.4 1 451 52 52 TYR CD1 C 133.220 0.4 3 452 52 52 TYR CE1 C 118.032 0.4 3 453 52 52 TYR N N 119.929 0.4 1 454 53 53 ASN H H 8.432 0.025 1 455 53 53 ASN HA H 4.683 0.025 1 456 53 53 ASN HB2 H 3.048 0.025 2 457 53 53 ASN HB3 H 2.726 0.025 2 458 53 53 ASN HD21 H 7.265 0.025 2 459 53 53 ASN HD22 H 6.559 0.025 2 460 53 53 ASN CA C 51.272 0.4 1 461 53 53 ASN CB C 38.710 0.4 1 462 53 53 ASN N N 117.971 0.4 1 463 53 53 ASN ND2 N 108.229 0.4 1 464 54 54 LYS H H 7.663 0.025 1 465 54 54 LYS HA H 5.414 0.025 1 466 54 54 LYS HB2 H 2.280 0.025 2 467 54 54 LYS HB3 H 1.385 0.025 2 468 54 54 LYS HD2 H 1.643 0.025 2 469 54 54 LYS HD3 H 1.643 0.025 2 470 54 54 LYS HE2 H 3.069 0.025 2 471 54 54 LYS HE3 H 3.069 0.025 2 472 54 54 LYS HG2 H 1.309 0.025 2 473 54 54 LYS HG3 H 1.739 0.025 2 474 54 54 LYS CA C 55.461 0.4 1 475 54 54 LYS CB C 34.042 0.4 1 476 54 54 LYS CD C 29.861 0.4 1 477 54 54 LYS CE C 42.285 0.4 1 478 54 54 LYS CG C 24.754 0.4 1 479 54 54 LYS N N 118.979 0.4 1 480 54 54 LYS NZ N 60.939 0.4 1 481 55 55 ILE H H 8.816 0.025 1 482 55 55 ILE HA H 5.043 0.025 1 483 55 55 ILE HB H 1.919 0.025 1 484 55 55 ILE HD1 H 0.617 0.025 2 485 55 55 ILE HG12 H 1.345 0.025 2 486 55 55 ILE HG13 H 1.345 0.025 2 487 55 55 ILE HG2 H 0.777 0.025 2 488 55 55 ILE CA C 58.904 0.4 1 489 55 55 ILE CB C 42.327 0.4 1 490 55 55 ILE CD1 C 12.416 0.4 1 491 55 55 ILE CG1 C 27.181 0.4 1 492 55 55 ILE CG2 C 17.271 0.4 1 493 55 55 ILE N N 122.604 0.4 1 494 56 56 PHE H H 9.285 0.025 1 495 56 56 PHE HA H 5.551 0.025 1 496 56 56 PHE HB2 H 3.182 0.025 2 497 56 56 PHE HB3 H 2.846 0.025 2 498 56 56 PHE HD1 H 7.020 0.025 3 499 56 56 PHE HD2 H 7.020 0.025 3 500 56 56 PHE HE1 H 7.121 0.025 3 501 56 56 PHE HE2 H 7.121 0.025 3 502 56 56 PHE CA C 52.219 0.4 1 503 56 56 PHE CB C 39.987 0.4 1 504 56 56 PHE CD1 C 129.673 0.4 3 505 56 56 PHE CD2 C 129.670 0.4 3 506 56 56 PHE CE1 C 131.087 0.4 3 507 56 56 PHE CE2 C 131.090 0.4 3 508 56 56 PHE N N 123.540 0.4 1 509 57 57 LEU H H 9.004 0.025 1 510 57 57 LEU HA H 5.012 0.025 1 511 57 57 LEU HB2 H 1.280 0.025 2 512 57 57 LEU HB3 H 2.227 0.025 2 513 57 57 LEU HD1 H 1.005 0.025 2 514 57 57 LEU HD2 H 1.005 0.025 2 515 57 57 LEU HG H 1.606 0.025 1 516 57 57 LEU CA C 53.356 0.4 1 517 57 57 LEU CB C 43.129 0.4 1 518 57 57 LEU CD1 C 24.763 0.4 2 519 57 57 LEU CD2 C 24.763 0.4 2 520 57 57 LEU CG C 27.413 0.4 1 521 57 57 LEU N N 125.221 0.4 1 522 58 58 VAL H H 9.064 0.025 1 523 58 58 VAL HA H 4.410 0.025 1 524 58 58 VAL HB H 2.475 0.025 1 525 58 58 VAL HG1 H 0.959 0.025 2 526 58 58 VAL HG2 H 1.103 0.025 2 527 58 58 VAL CA C 62.798 0.4 1 528 58 58 VAL CB C 31.597 0.4 1 529 58 58 VAL CG1 C 22.195 0.4 2 530 58 58 VAL CG2 C 21.761 0.4 2 531 58 58 VAL N N 128.641 0.4 1 532 59 59 LEU H H 9.040 0.025 1 533 59 59 LEU HA H 4.609 0.025 1 534 59 59 LEU HB2 H 1.381 0.025 2 535 59 59 LEU HB3 H 2.026 0.025 2 536 59 59 LEU HD1 H 0.897 0.025 2 537 59 59 LEU HD2 H 0.761 0.025 2 538 59 59 LEU HG H 1.728 0.025 1 539 59 59 LEU CA C 54.062 0.4 1 540 59 59 LEU CB C 42.663 0.4 1 541 59 59 LEU CD1 C 27.727 0.4 2 542 59 59 LEU CD2 C 22.817 0.4 2 543 59 59 LEU CG C 26.060 0.4 1 544 59 59 LEU N N 127.136 0.4 1 545 60 60 SER H H 7.228 0.025 1 546 60 60 SER HA H 4.335 0.025 1 547 60 60 SER HB2 H 4.021 0.025 2 548 60 60 SER HB3 H 3.897 0.025 2 549 60 60 SER CA C 61.310 0.4 1 550 60 60 SER CB C 63.382 0.4 1 551 60 60 SER N N 115.558 0.4 1 552 61 61 ASP H H 8.711 0.025 1 553 61 61 ASP HA H 5.079 0.025 1 554 61 61 ASP HB2 H 3.040 0.025 2 555 61 61 ASP HB3 H 2.500 0.025 2 556 61 61 ASP CA C 53.643 0.4 1 557 61 61 ASP CB C 41.313 0.4 1 558 61 61 ASP N N 119.495 0.4 1 559 62 62 VAL H H 6.985 0.025 1 560 62 62 VAL HA H 3.773 0.025 1 561 62 62 VAL HB H 1.969 0.025 1 562 62 62 VAL HG1 H 0.850 0.025 2 563 62 62 VAL HG2 H 0.791 0.025 2 564 62 62 VAL CA C 61.577 0.4 1 565 62 62 VAL CB C 32.434 0.4 1 566 62 62 VAL CG1 C 22.124 0.4 2 567 62 62 VAL CG2 C 21.843 0.4 2 568 62 62 VAL N N 119.250 0.4 1 569 63 63 GLU H H 8.724 0.025 1 570 63 63 GLU HA H 4.063 0.025 1 571 63 63 GLU HB2 H 2.052 0.025 2 572 63 63 GLU HB3 H 2.052 0.025 2 573 63 63 GLU HG2 H 2.357 0.025 2 574 63 63 GLU HG3 H 2.357 0.025 2 575 63 63 GLU CA C 58.867 0.4 1 576 63 63 GLU CB C 30.844 0.4 1 577 63 63 GLU CG C 36.116 0.4 1 578 63 63 GLU N N 125.805 0.4 1 579 64 64 SER H H 7.165 0.025 1 580 64 64 SER HA H 4.516 0.025 1 581 64 64 SER HB2 H 3.811 0.025 2 582 64 64 SER HB3 H 3.868 0.025 2 583 64 64 SER CA C 57.032 0.4 1 584 64 64 SER CB C 64.518 0.4 1 585 64 64 SER N N 107.537 0.4 1 586 65 65 ILE H H 8.072 0.025 1 587 65 65 ILE HA H 5.218 0.025 1 588 65 65 ILE HB H 1.851 0.025 1 589 65 65 ILE HD1 H 0.836 0.025 2 590 65 65 ILE HG12 H 1.654 0.025 2 591 65 65 ILE HG13 H 1.210 0.025 2 592 65 65 ILE HG2 H 0.954 0.025 2 593 65 65 ILE CA C 59.890 0.4 1 594 65 65 ILE CB C 41.525 0.4 1 595 65 65 ILE CD1 C 14.573 0.4 1 596 65 65 ILE CG1 C 27.415 0.4 1 597 65 65 ILE CG2 C 17.433 0.4 1 598 65 65 ILE N N 118.674 0.4 1 599 66 66 ASP H H 7.790 0.025 1 600 66 66 ASP HA H 5.043 0.025 1 601 66 66 ASP HB2 H 3.382 0.025 2 602 66 66 ASP HB3 H 3.010 0.025 2 603 66 66 ASP CA C 52.353 0.4 1 604 66 66 ASP CB C 42.862 0.4 1 605 66 66 ASP N N 122.926 0.4 1 606 67 67 SER H H 8.736 0.025 1 607 67 67 SER CA C 52.257 0.4 1 608 67 67 SER CB C 63.120 0.4 1 609 67 67 SER N N 115.108 0.4 1 610 68 68 PHE H H 8.330 0.025 1 611 68 68 PHE HA H 4.289 0.025 1 612 68 68 PHE HB2 H 3.370 0.025 2 613 68 68 PHE HB3 H 3.181 0.025 2 614 68 68 PHE HD1 H 7.309 0.025 3 615 68 68 PHE HD2 H 7.309 0.025 3 616 68 68 PHE HE1 H 7.385 0.025 3 617 68 68 PHE HE2 H 7.385 0.025 3 618 68 68 PHE CA C 61.278 0.4 1 619 68 68 PHE CB C 38.997 0.4 1 620 68 68 PHE CD1 C 131.993 0.4 3 621 68 68 PHE CE1 C 131.731 0.4 3 622 68 68 PHE N N 123.623 0.4 1 623 69 69 SER H H 8.901 0.025 1 624 69 69 SER HB2 H 4.084 0.025 2 625 69 69 SER HB3 H 3.664 0.025 2 626 69 69 SER CA C 62.662 0.4 1 627 69 69 SER CB C 62.629 0.4 1 628 69 69 SER N N 117.422 0.4 1 629 70 70 LEU H H 8.269 0.025 1 630 70 70 LEU HA H 4.084 0.025 1 631 70 70 LEU HB2 H 1.753 0.025 2 632 70 70 LEU HB3 H 1.753 0.025 2 633 70 70 LEU HD1 H 0.853 0.025 2 634 70 70 LEU HD2 H 0.896 0.025 2 635 70 70 LEU HG H 1.772 0.025 1 636 70 70 LEU CA C 58.240 0.4 1 637 70 70 LEU CB C 41.240 0.4 1 638 70 70 LEU CD1 C 24.441 0.4 2 639 70 70 LEU CD2 C 24.701 0.4 2 640 70 70 LEU CG C 26.690 0.4 1 641 70 70 LEU N N 122.333 0.4 1 642 71 71 GLY H H 7.827 0.025 1 643 71 71 GLY HA2 H 3.789 0.025 2 644 71 71 GLY HA3 H 3.984 0.025 2 645 71 71 GLY CA C 47.006 0.4 1 646 71 71 GLY N N 105.424 0.4 1 647 72 72 VAL H H 7.572 0.025 1 648 72 72 VAL HA H 3.869 0.025 1 649 72 72 VAL HB H 2.430 0.025 1 650 72 72 VAL HG1 H 1.051 0.025 2 651 72 72 VAL HG2 H 1.128 0.025 2 652 72 72 VAL CA C 66.390 0.4 1 653 72 72 VAL CB C 31.499 0.4 1 654 72 72 VAL CG1 C 23.073 0.4 2 655 72 72 VAL CG2 C 21.557 0.4 2 656 72 72 VAL N N 122.115 0.4 1 657 73 73 ILE H H 8.086 0.025 1 658 73 73 ILE HA H 3.650 0.025 1 659 73 73 ILE HB H 2.247 0.025 1 660 73 73 ILE HD1 H 0.857 0.025 2 661 73 73 ILE HG12 H 1.941 0.025 2 662 73 73 ILE HG13 H 1.057 0.025 2 663 73 73 ILE HG2 H 1.022 0.025 2 664 73 73 ILE CA C 65.894 0.4 1 665 73 73 ILE CB C 37.575 0.4 1 666 73 73 ILE CD1 C 13.232 0.4 1 667 73 73 ILE CG1 C 30.044 0.4 1 668 73 73 ILE CG2 C 17.244 0.4 1 669 73 73 ILE N N 120.295 0.4 1 670 74 74 VAL H H 8.374 0.025 1 671 74 74 VAL HA H 3.618 0.025 1 672 74 74 VAL HB H 2.263 0.025 1 673 74 74 VAL HG1 H 1.010 0.025 2 674 74 74 VAL HG2 H 1.115 0.025 2 675 74 74 VAL CA C 67.079 0.4 1 676 74 74 VAL CB C 31.118 0.4 1 677 74 74 VAL CG1 C 21.798 0.4 2 678 74 74 VAL CG2 C 23.646 0.4 2 679 74 74 VAL N N 119.345 0.4 1 680 75 75 ASN H H 8.044 0.025 1 681 75 75 ASN HA H 4.536 0.025 1 682 75 75 ASN HB2 H 3.091 0.025 2 683 75 75 ASN HB3 H 2.961 0.025 2 684 75 75 ASN HD21 H 7.543 0.025 2 685 75 75 ASN HD22 H 6.923 0.025 2 686 75 75 ASN CA C 56.805 0.4 1 687 75 75 ASN CB C 39.021 0.4 1 688 75 75 ASN N N 118.877 0.4 1 689 75 75 ASN ND2 N 111.439 0.4 1 690 76 76 ILE H H 8.353 0.025 1 691 76 76 ILE HA H 3.652 0.025 1 692 76 76 ILE HB H 1.907 0.025 1 693 76 76 ILE HD1 H 0.905 0.025 2 694 76 76 ILE HG12 H 2.057 0.025 2 695 76 76 ILE HG13 H 0.964 0.025 2 696 76 76 ILE HG2 H 0.531 0.025 2 697 76 76 ILE CA C 65.387 0.4 1 698 76 76 ILE CB C 38.009 0.4 1 699 76 76 ILE CD1 C 14.399 0.4 1 700 76 76 ILE CG1 C 29.285 0.4 1 701 76 76 ILE CG2 C 17.129 0.4 1 702 76 76 ILE N N 121.508 0.4 1 703 77 77 LEU H H 8.161 0.025 1 704 77 77 LEU HA H 3.709 0.025 1 705 77 77 LEU HB2 H 1.408 0.025 2 706 77 77 LEU HB3 H 1.408 0.025 2 707 77 77 LEU HD1 H 0.966 0.025 2 708 77 77 LEU HD2 H 1.061 0.025 2 709 77 77 LEU HG H 1.830 0.025 1 710 77 77 LEU CA C 58.069 0.4 1 711 77 77 LEU CB C 41.113 0.4 1 712 77 77 LEU CD1 C 25.428 0.4 2 713 77 77 LEU CD2 C 25.460 0.4 2 714 77 77 LEU CG C 27.172 0.4 1 715 77 77 LEU N N 120.558 0.4 1 716 78 78 LYS H H 8.606 0.025 1 717 78 78 LYS HA H 4.108 0.025 1 718 78 78 LYS HB2 H 2.047 0.025 2 719 78 78 LYS HB3 H 2.047 0.025 2 720 78 78 LYS HD2 H 1.763 0.025 2 721 78 78 LYS HD3 H 1.763 0.025 2 722 78 78 LYS HE2 H 3.041 0.025 2 723 78 78 LYS HE3 H 3.041 0.025 2 724 78 78 LYS HG2 H 1.718 0.025 2 725 78 78 LYS HG3 H 1.591 0.025 2 726 78 78 LYS CA C 59.571 0.4 1 727 78 78 LYS CB C 31.987 0.4 1 728 78 78 LYS CD C 29.314 0.4 1 729 78 78 LYS CE C 42.115 0.4 1 730 78 78 LYS CG C 25.379 0.4 1 731 78 78 LYS N N 119.739 0.4 1 732 79 79 SER H H 7.870 0.025 1 733 79 79 SER HA H 4.375 0.025 1 734 79 79 SER HB2 H 4.133 0.025 2 735 79 79 SER HB3 H 4.070 0.025 2 736 79 79 SER CA C 61.644 0.4 1 737 79 79 SER CB C 62.981 0.4 1 738 79 79 SER N N 115.943 0.4 1 739 80 80 ILE H H 8.300 0.025 1 740 80 80 ILE HA H 3.918 0.025 1 741 80 80 ILE HB H 1.953 0.025 1 742 80 80 ILE HD1 H 0.755 0.025 2 743 80 80 ILE HG12 H 1.165 0.025 2 744 80 80 ILE HG13 H 1.625 0.025 2 745 80 80 ILE HG2 H 0.932 0.025 2 746 80 80 ILE CA C 64.960 0.4 1 747 80 80 ILE CB C 37.550 0.4 1 748 80 80 ILE CD1 C 14.801 0.4 1 749 80 80 ILE CG1 C 29.144 0.4 1 750 80 80 ILE CG2 C 17.830 0.4 1 751 80 80 ILE N N 121.250 0.4 1 752 81 81 SER H H 8.678 0.025 1 753 81 81 SER HA H 4.424 0.025 1 754 81 81 SER HB2 H 4.109 0.025 2 755 81 81 SER HB3 H 4.168 0.025 2 756 81 81 SER CA C 61.358 0.4 1 757 81 81 SER CB C 63.199 0.4 1 758 81 81 SER N N 117.064 0.4 1 759 82 82 SER H H 8.052 0.025 1 760 82 82 SER HA H 4.510 0.025 1 761 82 82 SER HB2 H 4.166 0.025 2 762 82 82 SER HB3 H 4.166 0.025 2 763 82 82 SER CA C 61.073 0.4 1 764 82 82 SER CB C 63.049 0.4 1 765 82 82 SER N N 117.020 0.4 1 766 83 83 SER H H 7.740 0.025 1 767 83 83 SER HA H 4.785 0.025 1 768 83 83 SER HB2 H 4.041 0.025 2 769 83 83 SER HB3 H 4.197 0.025 2 770 83 83 SER CA C 57.834 0.4 1 771 83 83 SER CB C 63.716 0.4 1 772 83 83 SER N N 114.806 0.4 1 773 84 84 GLY H H 7.978 0.025 1 774 84 84 GLY HA2 H 4.032 0.025 2 775 84 84 GLY HA3 H 4.309 0.025 2 776 84 84 GLY CA C 45.736 0.4 1 777 84 84 GLY N N 109.779 0.4 1 778 85 85 GLY H H 7.947 0.025 1 779 85 85 GLY HA2 H 4.045 0.025 2 780 85 85 GLY HA3 H 4.342 0.025 2 781 85 85 GLY CA C 44.399 0.4 1 782 85 85 GLY N N 107.355 0.4 1 783 86 86 PHE H H 8.907 0.025 1 784 86 86 PHE HA H 4.906 0.025 1 785 86 86 PHE HB2 H 3.207 0.025 2 786 86 86 PHE HB3 H 2.900 0.025 2 787 86 86 PHE HD1 H 7.262 0.025 3 788 86 86 PHE HD2 H 7.262 0.025 3 789 86 86 PHE CA C 57.595 0.4 1 790 86 86 PHE CB C 43.794 0.4 1 791 86 86 PHE CD1 C 131.699 0.4 3 792 86 86 PHE N N 120.938 0.4 1 793 87 87 PHE H H 8.090 0.025 1 794 87 87 PHE HA H 6.088 0.025 1 795 87 87 PHE HB2 H 3.045 0.025 2 796 87 87 PHE HB3 H 2.872 0.025 2 797 87 87 PHE HD1 H 7.238 0.025 3 798 87 87 PHE HD2 H 7.238 0.025 3 799 87 87 PHE HE1 H 7.098 0.025 3 800 87 87 PHE HE2 H 7.098 0.025 3 801 87 87 PHE CA C 54.626 0.4 1 802 87 87 PHE CB C 42.929 0.4 1 803 87 87 PHE CD1 C 131.921 0.4 3 804 87 87 PHE CE1 C 130.292 0.4 3 805 87 87 PHE N N 127.370 0.4 1 806 88 88 ALA H H 7.696 0.025 1 807 88 88 ALA HA H 4.574 0.025 1 808 88 88 ALA HB H 1.259 0.025 2 809 88 88 ALA CA C 50.482 0.4 1 810 88 88 ALA CB C 23.544 0.4 1 811 88 88 ALA N N 125.762 0.4 1 812 89 89 LEU H H 8.459 0.025 1 813 89 89 LEU HA H 5.010 0.025 1 814 89 89 LEU HB2 H 1.864 0.025 2 815 89 89 LEU HB3 H 1.268 0.025 2 816 89 89 LEU HD1 H 0.792 0.025 2 817 89 89 LEU HD2 H 0.916 0.025 2 818 89 89 LEU HG H 1.724 0.025 1 819 89 89 LEU CA C 52.853 0.4 1 820 89 89 LEU CB C 43.131 0.4 1 821 89 89 LEU CD1 C 25.869 0.4 2 822 89 89 LEU CD2 C 24.786 0.4 2 823 89 89 LEU CG C 27.114 0.4 1 824 89 89 LEU N N 119.298 0.4 1 825 90 90 VAL H H 8.422 0.025 1 826 90 90 VAL HA H 5.072 0.025 1 827 90 90 VAL HB H 1.781 0.025 1 828 90 90 VAL HG1 H 0.800 0.025 2 829 90 90 VAL HG2 H 0.531 0.025 2 830 90 90 VAL CA C 59.808 0.4 1 831 90 90 VAL CB C 35.307 0.4 1 832 90 90 VAL CG1 C 21.042 0.4 2 833 90 90 VAL CG2 C 21.349 0.4 2 834 90 90 VAL N N 119.813 0.4 1 835 91 91 SER H H 9.069 0.025 1 836 91 91 SER HA H 4.342 0.025 1 837 91 91 SER HB2 H 4.111 0.025 2 838 91 91 SER HB3 H 3.912 0.025 2 839 91 91 SER CA C 57.722 0.4 1 840 91 91 SER CB C 63.257 0.4 1 841 91 91 SER N N 118.818 0.4 1 842 92 92 PRO HA H 4.333 0.025 1 843 92 92 PRO HB2 H 2.206 0.025 2 844 92 92 PRO HB3 H 1.709 0.025 2 845 92 92 PRO HD2 H 3.150 0.025 2 846 92 92 PRO HD3 H 3.854 0.025 2 847 92 92 PRO CB C 27.282 0.4 1 848 92 92 PRO CD C 49.962 0.4 1 849 93 93 ASN H H 8.724 0.025 1 850 93 93 ASN HA H 4.726 0.025 1 851 93 93 ASN HB2 H 3.427 0.025 2 852 93 93 ASN HB3 H 3.101 0.025 2 853 93 93 ASN HD21 H 7.410 0.025 2 854 93 93 ASN HD22 H 7.270 0.025 2 855 93 93 ASN CA C 51.760 0.4 1 856 93 93 ASN CB C 38.444 0.4 1 857 93 93 ASN ND2 N 113.050 0.4 1 858 94 94 GLU H H 8.724 0.025 1 859 94 94 GLU HA H 4.161 0.025 1 860 94 94 GLU HB2 H 2.171 0.025 2 861 94 94 GLU HB3 H 2.127 0.025 2 862 94 94 GLU HG2 H 2.446 0.025 2 863 94 94 GLU HG3 H 2.370 0.025 2 864 94 94 GLU CA C 59.729 0.4 1 865 94 94 GLU CB C 29.566 0.4 1 866 94 94 GLU CG C 36.161 0.4 1 867 94 94 GLU N N 117.901 0.4 1 868 95 95 LYS H H 7.990 0.025 1 869 95 95 LYS HA H 4.135 0.025 1 870 95 95 LYS HB2 H 2.122 0.025 2 871 95 95 LYS HB3 H 2.008 0.025 2 872 95 95 LYS HD2 H 1.753 0.025 2 873 95 95 LYS HD3 H 1.867 0.025 2 874 95 95 LYS HE3 H 3.146 0.025 2 875 95 95 LYS HG2 H 1.623 0.025 2 876 95 95 LYS HG3 H 1.563 0.025 2 877 95 95 LYS CA C 59.492 0.4 1 878 95 95 LYS CB C 32.145 0.4 1 879 95 95 LYS CD C 29.362 0.4 1 880 95 95 LYS CE C 42.269 0.4 1 881 95 95 LYS CG C 24.760 0.4 1 882 95 95 LYS N N 119.856 0.4 1 883 96 96 VAL H H 8.380 0.025 1 884 96 96 VAL HA H 3.732 0.025 1 885 96 96 VAL HB H 2.156 0.025 1 886 96 96 VAL HG1 H 1.118 0.025 2 887 96 96 VAL HG2 H 0.926 0.025 2 888 96 96 VAL CA C 65.499 0.4 1 889 96 96 VAL CB C 31.592 0.4 1 890 96 96 VAL CG1 C 23.485 0.4 2 891 96 96 VAL CG2 C 21.998 0.4 2 892 96 96 VAL N N 120.320 0.4 1 893 97 97 GLU H H 8.999 0.025 1 894 97 97 GLU HA H 4.156 0.025 1 895 97 97 GLU HB2 H 2.136 0.025 2 896 97 97 GLU HB3 H 2.136 0.025 2 897 97 97 GLU HG2 H 2.393 0.025 2 898 97 97 GLU HG3 H 2.247 0.025 2 899 97 97 GLU CA C 59.808 0.4 1 900 97 97 GLU CB C 28.905 0.4 1 901 97 97 GLU CG C 35.512 0.4 1 902 97 97 GLU N N 120.631 0.4 1 903 98 98 ARG H H 7.804 0.025 1 904 98 98 ARG HA H 4.179 0.025 1 905 98 98 ARG HB2 H 2.071 0.025 2 906 98 98 ARG HB3 H 2.071 0.025 2 907 98 98 ARG HD2 H 3.336 0.025 2 908 98 98 ARG HD3 H 3.336 0.025 2 909 98 98 ARG HG2 H 1.895 0.025 2 910 98 98 ARG HG3 H 1.782 0.025 2 911 98 98 ARG CA C 59.505 0.4 1 912 98 98 ARG CB C 29.694 0.4 1 913 98 98 ARG CD C 43.448 0.4 1 914 98 98 ARG CG C 27.379 0.4 1 915 98 98 ARG N N 117.707 0.4 1 916 99 99 VAL H H 7.436 0.025 1 917 99 99 VAL HA H 3.870 0.025 1 918 99 99 VAL HB H 2.242 0.025 1 919 99 99 VAL HG1 H 1.010 0.025 2 920 99 99 VAL HG2 H 1.221 0.025 2 921 99 99 VAL CA C 65.894 0.4 1 922 99 99 VAL CB C 31.750 0.4 1 923 99 99 VAL CG1 C 21.759 0.4 2 924 99 99 VAL CG2 C 22.729 0.4 2 925 99 99 VAL N N 118.862 0.4 1 926 100 100 LEU H H 8.448 0.025 1 927 100 100 LEU HA H 3.913 0.025 1 928 100 100 LEU HB2 H 2.112 0.025 2 929 100 100 LEU HB3 H 1.283 0.025 2 930 100 100 LEU HD1 H 0.746 0.025 2 931 100 100 LEU HD2 H 0.701 0.025 2 932 100 100 LEU HG H 1.897 0.025 1 933 100 100 LEU CA C 57.901 0.4 1 934 100 100 LEU CB C 41.324 0.4 1 935 100 100 LEU CD1 C 26.103 0.4 2 936 100 100 LEU CD2 C 23.548 0.4 2 937 100 100 LEU CG C 26.486 0.4 1 938 100 100 LEU N N 120.874 0.4 1 939 101 101 SER H H 8.076 0.025 1 940 101 101 SER HA H 4.515 0.025 1 941 101 101 SER HB2 H 4.047 0.025 2 942 101 101 SER HB3 H 4.047 0.025 2 943 101 101 SER CA C 60.575 0.4 1 944 101 101 SER CB C 63.115 0.4 1 945 101 101 SER N N 112.939 0.4 1 946 102 102 LEU H H 8.255 0.025 1 947 102 102 LEU HA H 4.308 0.025 1 948 102 102 LEU HB2 H 1.979 0.025 2 949 102 102 LEU HB3 H 1.758 0.025 2 950 102 102 LEU HD1 H 1.001 0.025 2 951 102 102 LEU HD2 H 0.992 0.025 2 952 102 102 LEU HG H 1.920 0.025 1 953 102 102 LEU CA C 57.567 0.4 1 954 102 102 LEU CB C 42.593 0.4 1 955 102 102 LEU CD1 C 25.064 0.4 2 956 102 102 LEU CD2 C 23.577 0.4 2 957 102 102 LEU CG C 27.039 0.4 1 958 102 102 LEU N N 122.639 0.4 1 959 103 103 THR H H 7.632 0.025 1 960 103 103 THR HA H 4.412 0.025 1 961 103 103 THR HB H 4.390 0.025 1 962 103 103 THR HG2 H 1.337 0.025 2 963 103 103 THR CA C 61.577 0.4 1 964 103 103 THR CB C 70.467 0.4 1 965 103 103 THR CG2 C 21.763 0.4 1 966 103 103 THR N N 106.547 0.4 1 967 104 104 ASN H H 8.011 0.025 1 968 104 104 ASN HA H 4.735 0.025 1 969 104 104 ASN HB2 H 3.108 0.025 2 970 104 104 ASN HB3 H 3.108 0.025 2 971 104 104 ASN HD21 H 6.882 0.025 2 972 104 104 ASN HD22 H 7.574 0.025 2 973 104 104 ASN CA C 54.425 0.4 1 974 104 104 ASN CB C 37.648 0.4 1 975 104 104 ASN N N 115.503 0.4 1 976 104 104 ASN ND2 N 111.678 0.4 1 977 105 105 LEU H H 8.246 0.025 1 978 105 105 LEU HA H 4.260 0.025 1 979 105 105 LEU HB2 H 1.514 0.025 2 980 105 105 LEU HB3 H 1.771 0.025 2 981 105 105 LEU HD1 H 0.939 0.025 2 982 105 105 LEU HD2 H 0.901 0.025 2 983 105 105 LEU CA C 56.765 0.4 1 984 105 105 LEU CB C 42.526 0.4 1 985 105 105 LEU CD1 C 25.113 0.4 2 986 105 105 LEU CD2 C 24.168 0.4 2 987 105 105 LEU CG C 27.782 0.4 1 988 105 105 LEU N N 121.683 0.4 1 989 106 106 ASP H H 8.474 0.025 1 990 106 106 ASP HA H 4.367 0.025 1 991 106 106 ASP HB2 H 2.443 0.025 2 992 106 106 ASP HB3 H 2.855 0.025 2 993 106 106 ASP CA C 55.273 0.4 1 994 106 106 ASP CB C 39.179 0.4 1 995 106 106 ASP N N 116.843 0.4 1 996 107 107 ARG H H 7.553 0.025 1 997 107 107 ARG HA H 4.385 0.025 1 998 107 107 ARG HB2 H 1.917 0.025 2 999 107 107 ARG HB3 H 2.070 0.025 2 1000 107 107 ARG HD2 H 3.250 0.025 2 1001 107 107 ARG HD3 H 3.250 0.025 2 1002 107 107 ARG HG2 H 1.790 0.025 2 1003 107 107 ARG HG3 H 1.738 0.025 2 1004 107 107 ARG CA C 56.230 0.4 1 1005 107 107 ARG CB C 30.563 0.4 1 1006 107 107 ARG CD C 43.326 0.4 1 1007 107 107 ARG CG C 27.433 0.4 1 1008 107 107 ARG N N 116.759 0.4 1 1009 108 108 ILE H H 7.747 0.025 1 1010 108 108 ILE HA H 4.454 0.025 1 1011 108 108 ILE HB H 2.083 0.025 1 1012 108 108 ILE HD1 H 0.946 0.025 2 1013 108 108 ILE HG12 H 1.575 0.025 2 1014 108 108 ILE HG13 H 1.331 0.025 2 1015 108 108 ILE HG2 H 0.996 0.025 2 1016 108 108 ILE CA C 61.377 0.4 1 1017 108 108 ILE CB C 40.121 0.4 1 1018 108 108 ILE CD1 C 13.439 0.4 1 1019 108 108 ILE CG1 C 27.103 0.4 1 1020 108 108 ILE CG2 C 17.824 0.4 1 1021 108 108 ILE N N 114.481 0.4 1 1022 109 109 VAL H H 7.849 0.025 1 1023 109 109 VAL HA H 4.478 0.025 1 1024 109 109 VAL HB H 2.001 0.025 1 1025 109 109 VAL HG1 H 1.016 0.025 2 1026 109 109 VAL HG2 H 0.936 0.025 2 1027 109 109 VAL CA C 59.808 0.4 1 1028 109 109 VAL CB C 34.121 0.4 1 1029 109 109 VAL CG1 C 21.766 0.4 2 1030 109 109 VAL CG2 C 21.420 0.4 2 1031 109 109 VAL N N 119.630 0.4 1 1032 110 110 LYS H H 8.583 0.025 1 1033 110 110 LYS HA H 4.150 0.025 1 1034 110 110 LYS HB2 H 1.808 0.025 2 1035 110 110 LYS HB3 H 1.599 0.025 2 1036 110 110 LYS HD2 H 1.619 0.025 2 1037 110 110 LYS HD3 H 1.722 0.025 2 1038 110 110 LYS HE2 H 2.940 0.025 2 1039 110 110 LYS HE3 H 2.874 0.025 2 1040 110 110 LYS HG2 H 1.316 0.025 2 1041 110 110 LYS HG3 H 1.316 0.025 2 1042 110 110 LYS CA C 55.963 0.4 1 1043 110 110 LYS CB C 32.835 0.4 1 1044 110 110 LYS CD C 28.586 0.4 1 1045 110 110 LYS CE C 42.346 0.4 1 1046 110 110 LYS CG C 24.972 0.4 1 1047 110 110 LYS N N 125.718 0.4 1 1048 111 111 ILE H H 7.730 0.025 1 1049 111 111 ILE HA H 4.690 0.025 1 1050 111 111 ILE HB H 1.550 0.025 1 1051 111 111 ILE HD1 H 0.804 0.025 2 1052 111 111 ILE HG12 H 0.800 0.025 2 1053 111 111 ILE HG13 H 0.783 0.025 2 1054 111 111 ILE HG2 H 0.665 0.025 2 1055 111 111 ILE CA C 59.572 0.4 1 1056 111 111 ILE CB C 39.921 0.4 1 1057 111 111 ILE CD1 C 14.610 0.4 1 1058 111 111 ILE CG1 C 28.017 0.4 1 1059 111 111 ILE CG2 C 17.920 0.4 1 1060 111 111 ILE N N 122.473 0.4 1 1061 112 112 TYR H H 8.646 0.025 1 1062 112 112 TYR HA H 4.849 0.025 1 1063 112 112 TYR HB2 H 3.215 0.025 2 1064 112 112 TYR HB3 H 2.446 0.025 2 1065 112 112 TYR HD1 H 6.920 0.025 3 1066 112 112 TYR HD2 H 6.920 0.025 3 1067 112 112 TYR HE1 H 6.713 0.025 3 1068 112 112 TYR HE2 H 6.713 0.025 3 1069 112 112 TYR CA C 56.297 0.4 1 1070 112 112 TYR CB C 42.260 0.4 1 1071 112 112 TYR CD1 C 133.090 0.4 3 1072 112 112 TYR CE1 C 117.843 0.4 3 1073 112 112 TYR N N 124.431 0.4 1 1074 113 113 ASP H H 9.416 0.025 1 1075 113 113 ASP HA H 4.638 0.025 1 1076 113 113 ASP HB2 H 3.013 0.025 2 1077 113 113 ASP HB3 H 2.835 0.025 2 1078 113 113 ASP CA C 56.876 0.4 1 1079 113 113 ASP CB C 41.725 0.4 1 1080 113 113 ASP N N 121.660 0.4 1 1081 114 114 THR H H 7.342 0.025 1 1082 114 114 THR HA H 4.750 0.025 1 1083 114 114 THR HB H 4.585 0.025 1 1084 114 114 THR HG2 H 1.270 0.025 2 1085 114 114 THR CA C 58.605 0.4 1 1086 114 114 THR CB C 73.275 0.4 1 1087 114 114 THR CG2 C 21.752 0.4 1 1088 114 114 THR N N 104.399 0.4 1 1089 115 115 ILE H H 8.864 0.025 1 1090 115 115 ILE HA H 3.623 0.025 1 1091 115 115 ILE HB H 1.901 0.025 1 1092 115 115 ILE HD1 H 0.998 0.025 2 1093 115 115 ILE HG12 H 1.760 0.025 2 1094 115 115 ILE HG13 H 1.151 0.025 2 1095 115 115 ILE HG2 H 1.035 0.025 2 1096 115 115 ILE CA C 63.444 0.4 1 1097 115 115 ILE CB C 37.994 0.4 1 1098 115 115 ILE CD1 C 13.892 0.4 1 1099 115 115 ILE CG1 C 29.869 0.4 1 1100 115 115 ILE CG2 C 17.716 0.4 1 1101 115 115 ILE N N 121.333 0.4 1 1102 116 116 SER H H 8.135 0.025 1 1103 116 116 SER HA H 4.113 0.025 1 1104 116 116 SER HB2 H 3.922 0.025 2 1105 116 116 SER HB3 H 3.922 0.025 2 1106 116 116 SER CA C 61.777 0.4 1 1107 116 116 SER CB C 62.330 0.4 1 1108 116 116 SER N N 114.946 0.4 1 1109 117 117 GLU H H 7.684 0.025 1 1110 117 117 GLU HA H 4.012 0.025 1 1111 117 117 GLU HB2 H 2.196 0.025 2 1112 117 117 GLU HB3 H 2.196 0.025 2 1113 117 117 GLU HG2 H 2.403 0.025 2 1114 117 117 GLU HG3 H 2.403 0.025 2 1115 117 117 GLU CA C 58.904 0.4 1 1116 117 117 GLU CB C 30.362 0.4 1 1117 117 117 GLU CG C 36.831 0.4 1 1118 117 117 GLU N N 121.566 0.4 1 1119 118 118 ALA H H 6.917 0.025 1 1120 118 118 ALA HA H 2.669 0.025 1 1121 118 118 ALA HB H 0.258 0.025 2 1122 118 118 ALA CA C 54.225 0.4 1 1123 118 118 ALA CB C 17.596 0.4 1 1124 118 118 ALA N N 122.331 0.4 1 1125 119 119 MET H H 8.405 0.025 1 1126 119 119 MET HA H 4.324 0.025 1 1127 119 119 MET HB2 H 2.227 0.025 2 1128 119 119 MET HB3 H 2.098 0.025 2 1129 119 119 MET HE H 1.982 0.025 2 1130 119 119 MET HG2 H 2.702 0.025 2 1131 119 119 MET HG3 H 2.732 0.025 2 1132 119 119 MET CA C 56.297 0.4 1 1133 119 119 MET CB C 31.365 0.4 1 1134 119 119 MET CE C 16.490 0.4 1 1135 119 119 MET CG C 32.829 0.4 1 1136 119 119 MET N N 115.347 0.4 1 1137 120 120 GLU H H 7.663 0.025 1 1138 120 120 GLU HA H 4.007 0.025 1 1139 120 120 GLU HB2 H 2.053 0.025 2 1140 120 120 GLU HB3 H 2.130 0.025 2 1141 120 120 GLU HG2 H 2.366 0.025 2 1142 120 120 GLU HG3 H 2.444 0.025 2 1143 120 120 GLU CA C 58.820 0.4 1 1144 120 120 GLU CB C 29.159 0.4 1 1145 120 120 GLU CG C 36.069 0.4 1 1146 120 120 GLU N N 117.839 0.4 1 1147 121 121 GLU H H 7.285 0.025 1 1148 121 121 GLU HA H 4.180 0.025 1 1149 121 121 GLU HB2 H 2.060 0.025 2 1150 121 121 GLU HB3 H 2.130 0.025 2 1151 121 121 GLU HG2 H 2.440 0.025 2 1152 121 121 GLU HG3 H 2.440 0.025 2 1153 121 121 GLU CA C 58.860 0.4 1 1154 121 121 GLU CB C 29.277 0.4 1 1155 121 121 GLU CG C 36.630 0.4 1 1156 121 121 GLU N N 116.864 0.4 1 1157 122 122 VAL H H 7.584 0.025 1 1158 122 122 VAL HA H 3.605 0.025 1 1159 122 122 VAL HB H 1.886 0.025 1 1160 122 122 VAL HG1 H 0.853 0.025 2 1161 122 122 VAL HG2 H 0.751 0.025 2 1162 122 122 VAL CA C 63.516 0.4 1 1163 122 122 VAL CB C 31.565 0.4 1 1164 122 122 VAL CG1 C 21.167 0.4 2 1165 122 122 VAL CG2 C 22.588 0.4 2 1166 122 122 VAL N N 116.638 0.4 1 1167 123 123 ARG H H 7.500 0.025 1 1168 123 123 ARG HA H 4.277 0.025 1 1169 123 123 ARG HB2 H 1.972 0.025 2 1170 123 123 ARG HB3 H 1.849 0.025 2 1171 123 123 ARG HD2 H 3.199 0.025 2 1172 123 123 ARG HE H 7.295 0.025 1 1173 123 123 ARG HG2 H 1.792 0.025 2 1174 123 123 ARG HG3 H 1.703 0.025 2 1175 123 123 ARG CA C 56.330 0.4 1 1176 123 123 ARG CB C 30.485 0.4 1 1177 123 123 ARG CD C 43.530 0.4 1 1178 123 123 ARG CG C 27.651 0.4 1 1179 123 123 ARG N N 119.036 0.4 1 1180 123 123 ARG NE N 85.112 0.4 1 1181 124 124 ARG H H 7.640 0.025 1 1182 124 124 ARG HA H 4.330 0.025 1 1183 124 124 ARG HB2 H 1.933 0.025 2 1184 124 124 ARG HB3 H 1.970 0.025 2 1185 124 124 ARG HD2 H 3.298 0.025 2 1186 124 124 ARG HD3 H 3.298 0.025 2 1187 124 124 ARG HG2 H 1.825 0.025 2 1188 124 124 ARG HG3 H 1.749 0.025 2 1189 124 124 ARG CA C 56.564 0.4 1 1190 124 124 ARG CB C 30.563 0.4 1 1191 124 124 ARG CD C 43.590 0.4 1 1192 124 124 ARG CG C 27.500 0.4 1 1193 124 124 ARG N N 120.733 0.4 1 1194 125 125 LYS H H 7.761 0.025 1 1195 125 125 LYS HA H 4.245 0.025 1 1196 125 125 LYS HB2 H 1.930 0.025 2 1197 125 125 LYS HB3 H 1.809 0.025 2 1198 125 125 LYS HD2 H 1.749 0.025 2 1199 125 125 LYS HD3 H 1.749 0.025 2 1200 125 125 LYS HE2 H 3.096 0.025 2 1201 125 125 LYS HE3 H 3.096 0.025 2 1202 125 125 LYS HG2 H 1.510 0.025 2 1203 125 125 LYS CA C 57.634 0.4 1 1204 125 125 LYS CB C 33.638 0.4 1 1205 125 125 LYS CG C 24.758 0.4 1 1206 125 125 LYS N N 127.647 0.4 1 stop_ save_