data_25067 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of De novo designed protein, Northeast Structural Genomics Consortium (NESG) Target OR459 ; _BMRB_accession_number 25067 _BMRB_flat_file_name bmr25067.str _Entry_type original _Submission_date 2014-07-02 _Accession_date 2014-07-02 _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 Pulavarti 'Surya VSRK' VSRK . 2 Kipnis Yakov . . 3 Sukumaran Dinesh . . 4 Maglaqui Melissa . . 5 Janjua Haleema . . 6 Mao Lei . . 7 Xiao Rong . . 8 Kornhaber Greg . . 9 Baker David . . 10 Montelione Gaetano . . 11 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 660 "13C chemical shifts" 486 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-15 original author . stop_ _Original_release_date 2014-09-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of De novo designed protein, Northeast Structural Genomics Consortium (NESG) Target OR459' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pulavarti 'Surya VSRK' VSRK . 2 Kipnis Yakov . . 3 Sukumaran Dinesh . . 4 Maglaqui Melissa . . 5 Janjua Haleema . . 6 Mao Lei . . 7 Xiao Rong . . 8 Kornhaber Greg . . 9 Baker David . . 10 Montelione Gaetano . . 11 Szyperski Thomas . . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NESG Target OR459' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR459 $OR459 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_OR459 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR459 _Molecular_mass 13406.451 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MAGKELRVEIKIDCGNDDKE TTYDLYFSKAEEAKELLKKV AEKAADKIKKQGCKRVKIRF EKKGLDDDARKKAKKWALEV ANKIANELGAKQSTTTTDGD TFEVEVILELEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLY 4 4 LYS 5 5 GLU 6 6 LEU 7 7 ARG 8 8 VAL 9 9 GLU 10 10 ILE 11 11 LYS 12 12 ILE 13 13 ASP 14 14 CYS 15 15 GLY 16 16 ASN 17 17 ASP 18 18 ASP 19 19 LYS 20 20 GLU 21 21 THR 22 22 THR 23 23 TYR 24 24 ASP 25 25 LEU 26 26 TYR 27 27 PHE 28 28 SER 29 29 LYS 30 30 ALA 31 31 GLU 32 32 GLU 33 33 ALA 34 34 LYS 35 35 GLU 36 36 LEU 37 37 LEU 38 38 LYS 39 39 LYS 40 40 VAL 41 41 ALA 42 42 GLU 43 43 LYS 44 44 ALA 45 45 ALA 46 46 ASP 47 47 LYS 48 48 ILE 49 49 LYS 50 50 LYS 51 51 GLN 52 52 GLY 53 53 CYS 54 54 LYS 55 55 ARG 56 56 VAL 57 57 LYS 58 58 ILE 59 59 ARG 60 60 PHE 61 61 GLU 62 62 LYS 63 63 LYS 64 64 GLY 65 65 LEU 66 66 ASP 67 67 ASP 68 68 ASP 69 69 ALA 70 70 ARG 71 71 LYS 72 72 LYS 73 73 ALA 74 74 LYS 75 75 LYS 76 76 TRP 77 77 ALA 78 78 LEU 79 79 GLU 80 80 VAL 81 81 ALA 82 82 ASN 83 83 LYS 84 84 ILE 85 85 ALA 86 86 ASN 87 87 GLU 88 88 LEU 89 89 GLY 90 90 ALA 91 91 LYS 92 92 GLN 93 93 SER 94 94 THR 95 95 THR 96 96 THR 97 97 THR 98 98 ASP 99 99 GLY 100 100 ASP 101 101 THR 102 102 PHE 103 103 GLU 104 104 VAL 105 105 GLU 106 106 VAL 107 107 ILE 108 108 LEU 109 109 GLU 110 110 LEU 111 111 GLU 112 112 HIS 113 113 HIS 114 114 HIS 115 115 HIS 116 116 HIS 117 117 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-28 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 2MRA "Solution Nmr Structure Of De Novo Designed Protein, Northeast Structural Genomics Consortium (nesg) Target Or459" 100.00 117 100.00 100.00 8.34e-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 $OR459 . . . . Other Other 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 $OR459 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET21_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.17 mM OR459.005, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $OR459 1.17 mM [U-13C,15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.17 mM OR459.005, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $OR459 1.17 mM '[5% 13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task Analysis stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,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 stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_GFT-4,3d-hcch-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name GFT-4,3d-hcch-COSY _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR459 _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 ALA HA H 4.120 0.030 1 2 2 2 ALA HB H 1.546 0.030 1 3 2 2 ALA CA C 52.161 0.600 1 4 2 2 ALA CB C 19.392 0.600 1 5 4 4 LYS HA H 4.378 0.030 1 6 4 4 LYS HB2 H 1.871 0.030 2 7 4 4 LYS HB3 H 1.805 0.030 2 8 4 4 LYS HG2 H 1.477 0.030 1 9 4 4 LYS HG3 H 1.477 0.030 1 10 4 4 LYS HD2 H 1.732 0.030 1 11 4 4 LYS HD3 H 1.732 0.030 1 12 4 4 LYS HE2 H 3.041 0.030 1 13 4 4 LYS HE3 H 3.041 0.030 1 14 4 4 LYS C C 176.563 0.600 1 15 4 4 LYS CA C 56.384 0.600 1 16 4 4 LYS CB C 33.156 0.600 1 17 4 4 LYS CG C 24.621 0.600 1 18 4 4 LYS CD C 29.088 0.600 1 19 4 4 LYS CE C 41.997 0.600 1 20 5 5 GLU H H 8.601 0.030 1 21 5 5 GLU HA H 4.377 0.030 1 22 5 5 GLU HB2 H 2.088 0.030 2 23 5 5 GLU HB3 H 2.023 0.030 2 24 5 5 GLU HG2 H 2.344 0.030 1 25 5 5 GLU HG3 H 2.344 0.030 1 26 5 5 GLU C C 176.099 0.600 1 27 5 5 GLU CA C 56.384 0.600 1 28 5 5 GLU CB C 29.803 0.600 1 29 5 5 GLU CG C 35.972 0.600 1 30 5 5 GLU N N 122.511 0.600 1 31 6 6 LEU H H 8.409 0.030 1 32 6 6 LEU HA H 4.399 0.030 1 33 6 6 LEU HB2 H 1.567 0.030 1 34 6 6 LEU HB3 H 1.680 0.030 1 35 6 6 LEU HG H 1.660 0.030 1 36 6 6 LEU HD1 H 0.980 0.030 2 37 6 6 LEU HD2 H 0.914 0.030 2 38 6 6 LEU C C 175.082 0.600 1 39 6 6 LEU CA C 54.725 0.600 1 40 6 6 LEU CB C 42.213 0.600 1 41 6 6 LEU CG C 26.875 0.600 1 42 6 6 LEU CD1 C 24.867 0.600 1 43 6 6 LEU CD2 C 24.005 0.600 1 44 6 6 LEU N N 124.063 0.600 1 45 7 7 ARG H H 8.016 0.030 1 46 7 7 ARG HA H 4.445 0.030 1 47 7 7 ARG HB2 H 1.278 0.030 2 48 7 7 ARG HB3 H 1.104 0.030 2 49 7 7 ARG HG2 H 1.060 0.030 2 50 7 7 ARG HG3 H 0.930 0.030 2 51 7 7 ARG HD2 H 2.900 0.030 1 52 7 7 ARG HD3 H 2.900 0.030 1 53 7 7 ARG C C 174.768 0.600 1 54 7 7 ARG CA C 54.690 0.600 1 55 7 7 ARG CB C 32.090 0.600 1 56 7 7 ARG CG C 26.022 0.600 1 57 7 7 ARG CD C 42.732 0.600 1 58 7 7 ARG N N 122.244 0.600 1 59 8 8 VAL H H 8.659 0.030 1 60 8 8 VAL HA H 4.292 0.030 1 61 8 8 VAL HB H 1.784 0.030 1 62 8 8 VAL HG1 H 0.605 0.030 2 63 8 8 VAL HG2 H 0.917 0.030 2 64 8 8 VAL C C 173.562 0.600 1 65 8 8 VAL CA C 60.842 0.600 1 66 8 8 VAL CB C 34.184 0.600 1 67 8 8 VAL CG1 C 20.519 0.600 1 68 8 8 VAL CG2 C 21.789 0.600 1 69 8 8 VAL N N 123.767 0.600 1 70 9 9 GLU H H 8.513 0.030 1 71 9 9 GLU HA H 4.890 0.030 1 72 9 9 GLU HB2 H 1.950 0.030 1 73 9 9 GLU HB3 H 1.950 0.030 1 74 9 9 GLU HG2 H 2.164 0.030 2 75 9 9 GLU HG3 H 2.021 0.030 2 76 9 9 GLU C C 175.446 0.600 1 77 9 9 GLU CA C 55.483 0.600 1 78 9 9 GLU CB C 30.750 0.600 1 79 9 9 GLU CG C 37.187 0.600 1 80 9 9 GLU N N 127.779 0.600 1 81 10 10 ILE H H 9.199 0.030 1 82 10 10 ILE HA H 4.900 0.030 1 83 10 10 ILE HB H 2.000 0.030 1 84 10 10 ILE HG12 H 1.329 0.030 2 85 10 10 ILE HG13 H 1.315 0.030 2 86 10 10 ILE HG2 H 1.148 0.030 1 87 10 10 ILE HD1 H 0.708 0.030 1 88 10 10 ILE C C 174.981 0.600 1 89 10 10 ILE CA C 58.424 0.600 1 90 10 10 ILE CB C 38.645 0.600 1 91 10 10 ILE CG1 C 26.555 0.600 1 92 10 10 ILE CG2 C 17.569 0.600 1 93 10 10 ILE CD1 C 11.124 0.600 1 94 10 10 ILE N N 127.770 0.600 1 95 11 11 LYS H H 9.257 0.030 1 96 11 11 LYS HA H 5.438 0.030 1 97 11 11 LYS HB2 H 1.818 0.030 2 98 11 11 LYS HB3 H 1.682 0.030 2 99 11 11 LYS HG2 H 1.465 0.030 1 100 11 11 LYS HG3 H 1.465 0.030 1 101 11 11 LYS HD2 H 1.737 0.030 1 102 11 11 LYS HD3 H 1.737 0.030 1 103 11 11 LYS HE2 H 3.043 0.030 1 104 11 11 LYS HE3 H 3.043 0.030 1 105 11 11 LYS C C 175.835 0.600 1 106 11 11 LYS CA C 54.817 0.600 1 107 11 11 LYS CB C 35.060 0.600 1 108 11 11 LYS CG C 25.404 0.600 1 109 11 11 LYS CD C 28.993 0.600 1 110 11 11 LYS CE C 42.000 0.600 1 111 11 11 LYS N N 125.866 0.600 1 112 12 12 ILE H H 9.075 0.030 1 113 12 12 ILE HA H 5.299 0.030 1 114 12 12 ILE HB H 2.083 0.030 1 115 12 12 ILE HG12 H 1.815 0.030 2 116 12 12 ILE HG13 H 1.489 0.030 2 117 12 12 ILE HG2 H 0.964 0.030 1 118 12 12 ILE HD1 H 0.914 0.030 1 119 12 12 ILE C C 175.132 0.600 1 120 12 12 ILE CA C 59.134 0.600 1 121 12 12 ILE CB C 39.666 0.600 1 122 12 12 ILE CG1 C 27.970 0.600 1 123 12 12 ILE CG2 C 16.942 0.600 1 124 12 12 ILE CD1 C 13.509 0.600 1 125 12 12 ILE N N 121.799 0.600 1 126 13 13 ASP H H 9.415 0.030 1 127 13 13 ASP HA H 5.209 0.030 1 128 13 13 ASP HB2 H 2.877 0.030 2 129 13 13 ASP HB3 H 2.677 0.030 2 130 13 13 ASP C C 175.898 0.600 1 131 13 13 ASP CA C 52.731 0.600 1 132 13 13 ASP CB C 43.750 0.600 1 133 13 13 ASP N N 129.263 0.600 1 134 14 14 CYS H H 9.274 0.030 1 135 14 14 CYS HA H 4.932 0.030 1 136 14 14 CYS HB2 H 3.179 0.030 2 137 14 14 CYS HB3 H 2.973 0.030 2 138 14 14 CYS C C 174.228 0.600 1 139 14 14 CYS CA C 58.269 0.600 1 140 14 14 CYS CB C 28.447 0.600 1 141 14 14 CYS N N 122.767 0.600 1 142 15 15 GLY H H 8.919 0.030 1 143 15 15 GLY HA2 H 4.272 0.030 2 144 15 15 GLY HA3 H 3.943 0.030 2 145 15 15 GLY C C 173.986 0.600 1 146 15 15 GLY CA C 45.892 0.600 1 147 15 15 GLY N N 110.606 0.600 1 148 16 16 ASN HA H 4.796 0.030 1 149 16 16 ASN HB2 H 2.884 0.030 1 150 16 16 ASN HB3 H 2.884 0.030 1 151 16 16 ASN HD21 H 7.631 0.030 2 152 16 16 ASN HD22 H 6.898 0.030 2 153 16 16 ASN C C 175.157 0.600 1 154 16 16 ASN CA C 53.181 0.600 1 155 16 16 ASN CB C 38.955 0.600 1 156 16 16 ASN ND2 N 112.687 0.600 1 157 17 17 ASP H H 8.409 0.030 1 158 17 17 ASP HA H 4.589 0.030 1 159 17 17 ASP HB2 H 2.783 0.030 1 160 17 17 ASP HB3 H 2.783 0.030 1 161 17 17 ASP C C 175.493 0.600 1 162 17 17 ASP CA C 54.533 0.600 1 163 17 17 ASP CB C 40.992 0.600 1 164 17 17 ASP N N 118.767 0.600 1 165 18 18 ASP H H 8.291 0.030 1 166 18 18 ASP HA H 4.606 0.030 1 167 18 18 ASP HB2 H 2.764 0.030 1 168 18 18 ASP HB3 H 2.764 0.030 1 169 18 18 ASP C C 175.870 0.600 1 170 18 18 ASP CA C 54.242 0.600 1 171 18 18 ASP CB C 41.116 0.600 1 172 18 18 ASP N N 119.912 0.600 1 173 19 19 LYS H H 8.140 0.030 1 174 19 19 LYS HA H 4.439 0.030 1 175 19 19 LYS HB2 H 1.901 0.030 2 176 19 19 LYS HB3 H 1.805 0.030 2 177 19 19 LYS HG2 H 1.475 0.030 1 178 19 19 LYS HG3 H 1.475 0.030 1 179 19 19 LYS HD2 H 1.730 0.030 1 180 19 19 LYS HD3 H 1.730 0.030 1 181 19 19 LYS HE2 H 3.039 0.030 1 182 19 19 LYS HE3 H 3.039 0.030 1 183 19 19 LYS C C 176.121 0.600 1 184 19 19 LYS CA C 55.646 0.600 1 185 19 19 LYS CB C 33.015 0.600 1 186 19 19 LYS CG C 24.416 0.600 1 187 19 19 LYS CD C 28.732 0.600 1 188 19 19 LYS CE C 42.111 0.600 1 189 19 19 LYS N N 120.828 0.600 1 190 20 20 GLU H H 8.645 0.030 1 191 20 20 GLU HA H 4.540 0.030 1 192 20 20 GLU HB2 H 2.013 0.030 2 193 20 20 GLU HB3 H 1.899 0.030 2 194 20 20 GLU HG2 H 2.181 0.030 1 195 20 20 GLU HG3 H 2.181 0.030 1 196 20 20 GLU C C 176.413 0.600 1 197 20 20 GLU CA C 56.518 0.600 1 198 20 20 GLU CB C 30.543 0.600 1 199 20 20 GLU CG C 36.232 0.600 1 200 20 20 GLU N N 123.292 0.600 1 201 21 21 THR H H 8.589 0.030 1 202 21 21 THR HA H 4.517 0.030 1 203 21 21 THR HB H 4.093 0.030 1 204 21 21 THR HG2 H 1.120 0.030 1 205 21 21 THR C C 173.148 0.600 1 206 21 21 THR CA C 61.989 0.600 1 207 21 21 THR CB C 70.485 0.600 1 208 21 21 THR CG2 C 21.816 0.600 1 209 21 21 THR N N 119.747 0.600 1 210 22 22 THR H H 8.191 0.030 1 211 22 22 THR HA H 5.342 0.030 1 212 22 22 THR HB H 3.935 0.030 1 213 22 22 THR HG2 H 1.084 0.030 1 214 22 22 THR C C 173.148 0.600 1 215 22 22 THR CA C 60.977 0.600 1 216 22 22 THR CB C 70.490 0.600 1 217 22 22 THR CG2 C 21.836 0.600 1 218 22 22 THR N N 119.539 0.600 1 219 23 23 TYR H H 9.268 0.030 1 220 23 23 TYR HA H 4.654 0.030 1 221 23 23 TYR HB2 H 2.889 0.030 2 222 23 23 TYR HB3 H 2.460 0.030 2 223 23 23 TYR HD1 H 7.089 0.030 1 224 23 23 TYR HD2 H 7.089 0.030 1 225 23 23 TYR HE1 H 6.775 0.030 1 226 23 23 TYR HE2 H 6.775 0.030 1 227 23 23 TYR C C 173.400 0.600 1 228 23 23 TYR CA C 56.982 0.600 1 229 23 23 TYR CB C 42.318 0.600 1 230 23 23 TYR CD1 C 133.300 0.600 1 231 23 23 TYR CD2 C 133.300 0.600 1 232 23 23 TYR CE1 C 118.479 0.600 1 233 23 23 TYR CE2 C 118.479 0.600 1 234 23 23 TYR N N 123.279 0.600 1 235 24 24 ASP H H 8.484 0.030 1 236 24 24 ASP HA H 4.844 0.030 1 237 24 24 ASP HB2 H 2.614 0.030 2 238 24 24 ASP HB3 H 2.067 0.030 2 239 24 24 ASP C C 173.400 0.600 1 240 24 24 ASP CA C 53.469 0.600 1 241 24 24 ASP CB C 41.941 0.600 1 242 24 24 ASP N N 121.837 0.600 1 243 25 25 LEU H H 8.619 0.030 1 244 25 25 LEU HA H 4.100 0.030 1 245 25 25 LEU HB2 H 0.919 0.030 2 246 25 25 LEU HB3 H 0.712 0.030 2 247 25 25 LEU HG H 0.564 0.030 1 248 25 25 LEU HD1 H -0.122 0.030 2 249 25 25 LEU HD2 H -0.115 0.030 2 250 25 25 LEU C C 174.677 0.600 1 251 25 25 LEU CA C 52.733 0.600 1 252 25 25 LEU CB C 42.626 0.600 1 253 25 25 LEU CG C 26.545 0.600 1 254 25 25 LEU CD1 C 22.048 0.600 1 255 25 25 LEU CD2 C 23.454 0.600 1 256 25 25 LEU N N 126.268 0.600 1 257 26 26 TYR H H 8.465 0.030 1 258 26 26 TYR HA H 4.635 0.030 1 259 26 26 TYR HB2 H 2.782 0.030 1 260 26 26 TYR HB3 H 2.868 0.030 1 261 26 26 TYR HD1 H 7.012 0.030 1 262 26 26 TYR HD2 H 7.012 0.030 1 263 26 26 TYR HE1 H 6.724 0.030 1 264 26 26 TYR HE2 H 6.724 0.030 1 265 26 26 TYR C C 176.833 0.600 1 266 26 26 TYR CA C 56.282 0.600 1 267 26 26 TYR CB C 38.143 0.600 1 268 26 26 TYR CD1 C 133.437 0.600 1 269 26 26 TYR CD2 C 133.437 0.600 1 270 26 26 TYR CE1 C 117.705 0.600 1 271 26 26 TYR CE2 C 117.705 0.600 1 272 26 26 TYR N N 123.695 0.600 1 273 27 27 PHE H H 7.991 0.030 1 274 27 27 PHE HA H 4.786 0.030 1 275 27 27 PHE HB2 H 2.861 0.030 2 276 27 27 PHE HB3 H 2.782 0.030 2 277 27 27 PHE HD1 H 6.999 0.030 1 278 27 27 PHE HD2 H 6.999 0.030 1 279 27 27 PHE C C 176.205 0.600 1 280 27 27 PHE CA C 60.136 0.600 1 281 27 27 PHE CB C 38.455 0.600 1 282 27 27 PHE CD1 C 133.533 0.600 1 283 27 27 PHE CD2 C 133.533 0.600 1 284 27 27 PHE N N 119.951 0.600 1 285 28 28 SER H H 8.508 0.030 1 286 28 28 SER HA H 4.455 0.030 1 287 28 28 SER HB2 H 4.029 0.030 2 288 28 28 SER HB3 H 3.948 0.030 2 289 28 28 SER C C 174.517 0.600 1 290 28 28 SER CA C 59.489 0.600 1 291 28 28 SER CB C 62.828 0.600 1 292 28 28 SER N N 114.987 0.600 1 293 29 29 LYS H H 7.723 0.030 1 294 29 29 LYS HA H 4.653 0.030 1 295 29 29 LYS HB2 H 1.922 0.030 1 296 29 29 LYS HB3 H 1.922 0.030 1 297 29 29 LYS C C 175.954 0.600 1 298 29 29 LYS CA C 54.695 0.600 1 299 29 29 LYS CB C 31.548 0.600 1 300 29 29 LYS N N 123.721 0.600 1 301 30 30 ALA HA H 4.072 0.030 1 302 30 30 ALA HB H 1.579 0.030 1 303 30 30 ALA CA C 55.547 0.600 1 304 30 30 ALA CB C 18.771 0.600 1 305 31 31 GLU H H 9.034 0.030 1 306 31 31 GLU HA H 4.178 0.030 1 307 31 31 GLU HB2 H 2.150 0.030 1 308 31 31 GLU HB3 H 2.150 0.030 1 309 31 31 GLU HG2 H 2.421 0.030 1 310 31 31 GLU HG3 H 2.421 0.030 1 311 31 31 GLU C C 179.251 0.600 1 312 31 31 GLU CA C 59.596 0.600 1 313 31 31 GLU CB C 28.599 0.600 1 314 31 31 GLU CG C 36.166 0.600 1 315 31 31 GLU N N 117.703 0.600 1 316 32 32 GLU H H 8.046 0.030 1 317 32 32 GLU HA H 4.185 0.030 1 318 32 32 GLU HB2 H 2.203 0.030 2 319 32 32 GLU HB3 H 2.170 0.030 2 320 32 32 GLU HG2 H 2.418 0.030 2 321 32 32 GLU HG3 H 2.238 0.030 2 322 32 32 GLU C C 179.251 0.600 1 323 32 32 GLU CA C 59.217 0.600 1 324 32 32 GLU CB C 29.331 0.600 1 325 32 32 GLU CG C 36.189 0.600 1 326 32 32 GLU N N 121.084 0.600 1 327 33 33 ALA H H 8.383 0.030 1 328 33 33 ALA HA H 4.090 0.030 1 329 33 33 ALA HB H 1.406 0.030 1 330 33 33 ALA C C 180.244 0.600 1 331 33 33 ALA CA C 55.519 0.600 1 332 33 33 ALA CB C 17.968 0.600 1 333 33 33 ALA N N 122.906 0.600 1 334 34 34 LYS H H 7.885 0.030 1 335 34 34 LYS HA H 4.190 0.030 1 336 34 34 LYS HB2 H 2.136 0.030 2 337 34 34 LYS HB3 H 2.042 0.030 2 338 34 34 LYS HG2 H 1.574 0.030 1 339 34 34 LYS HG3 H 1.574 0.030 1 340 34 34 LYS HD2 H 1.737 0.030 1 341 34 34 LYS HD3 H 1.737 0.030 1 342 34 34 LYS HE2 H 3.018 0.030 1 343 34 34 LYS HE3 H 3.018 0.030 1 344 34 34 LYS C C 179.198 0.600 1 345 34 34 LYS CA C 59.481 0.600 1 346 34 34 LYS CB C 32.452 0.600 1 347 34 34 LYS CG C 25.025 0.600 1 348 34 34 LYS CD C 29.335 0.600 1 349 34 34 LYS CE C 42.000 0.600 1 350 34 34 LYS N N 119.560 0.600 1 351 35 35 GLU H H 8.042 0.030 1 352 35 35 GLU HA H 4.181 0.030 1 353 35 35 GLU HB2 H 2.194 0.030 2 354 35 35 GLU HB3 H 2.090 0.030 2 355 35 35 GLU HG2 H 2.418 0.030 1 356 35 35 GLU HG3 H 2.418 0.030 1 357 35 35 GLU C C 179.288 0.600 1 358 35 35 GLU CA C 59.391 0.600 1 359 35 35 GLU CB C 29.344 0.600 1 360 35 35 GLU CG C 36.224 0.600 1 361 35 35 GLU N N 121.053 0.600 1 362 36 36 LEU H H 8.434 0.030 1 363 36 36 LEU HA H 4.237 0.030 1 364 36 36 LEU HB2 H 1.916 0.030 2 365 36 36 LEU HB3 H 1.890 0.030 2 366 36 36 LEU HG H 1.777 0.030 1 367 36 36 LEU HD1 H 1.029 0.030 2 368 36 36 LEU HD2 H 0.993 0.030 2 369 36 36 LEU C C 177.982 0.600 1 370 36 36 LEU CA C 57.737 0.600 1 371 36 36 LEU CB C 41.941 0.600 1 372 36 36 LEU CG C 26.891 0.600 1 373 36 36 LEU CD1 C 23.703 0.600 1 374 36 36 LEU CD2 C 25.125 0.600 1 375 36 36 LEU N N 121.053 0.600 1 376 37 37 LEU H H 7.883 0.030 1 377 37 37 LEU HA H 3.616 0.030 1 378 37 37 LEU HB2 H 1.858 0.030 1 379 37 37 LEU HB3 H 1.672 0.030 1 380 37 37 LEU HG H 1.165 0.030 1 381 37 37 LEU HD1 H 0.438 0.030 2 382 37 37 LEU HD2 H 0.447 0.030 2 383 37 37 LEU C C 178.070 0.600 1 384 37 37 LEU CA C 59.549 0.600 1 385 37 37 LEU CB C 42.148 0.600 1 386 37 37 LEU CG C 27.246 0.600 1 387 37 37 LEU CD1 C 25.950 0.600 1 388 37 37 LEU CD2 C 23.892 0.600 1 389 37 37 LEU N N 120.035 0.600 1 390 38 38 LYS H H 7.102 0.030 1 391 38 38 LYS HA H 3.796 0.030 1 392 38 38 LYS HB2 H 2.015 0.030 2 393 38 38 LYS HB3 H 1.966 0.030 2 394 38 38 LYS HG2 H 1.545 0.030 1 395 38 38 LYS HG3 H 1.545 0.030 1 396 38 38 LYS HD2 H 1.733 0.030 1 397 38 38 LYS HD3 H 1.733 0.030 1 398 38 38 LYS HE2 H 2.914 0.030 1 399 38 38 LYS HE3 H 2.914 0.030 1 400 38 38 LYS C C 178.246 0.600 1 401 38 38 LYS CA C 59.515 0.600 1 402 38 38 LYS CB C 32.595 0.600 1 403 38 38 LYS CG C 25.150 0.600 1 404 38 38 LYS CD C 29.092 0.600 1 405 38 38 LYS CE C 41.976 0.600 1 406 38 38 LYS N N 116.604 0.600 1 407 39 39 LYS H H 7.752 0.030 1 408 39 39 LYS HA H 4.155 0.030 1 409 39 39 LYS HB2 H 2.013 0.030 2 410 39 39 LYS HB3 H 1.949 0.030 2 411 39 39 LYS HG2 H 1.530 0.030 1 412 39 39 LYS HG3 H 1.530 0.030 1 413 39 39 LYS HD2 H 1.702 0.030 1 414 39 39 LYS HD3 H 1.702 0.030 1 415 39 39 LYS HE2 H 3.014 0.030 1 416 39 39 LYS HE3 H 3.014 0.030 1 417 39 39 LYS C C 179.464 0.600 1 418 39 39 LYS CA C 59.126 0.600 1 419 39 39 LYS CB C 32.694 0.600 1 420 39 39 LYS CG C 25.157 0.600 1 421 39 39 LYS CD C 29.331 0.600 1 422 39 39 LYS CE C 41.981 0.600 1 423 39 39 LYS N N 118.823 0.600 1 424 40 40 VAL H H 8.925 0.030 1 425 40 40 VAL HA H 3.353 0.030 1 426 40 40 VAL HB H 1.925 0.030 1 427 40 40 VAL HG1 H 0.676 0.030 2 428 40 40 VAL HG2 H 0.378 0.030 2 429 40 40 VAL C C 178.612 0.600 1 430 40 40 VAL CA C 66.336 0.600 1 431 40 40 VAL CB C 31.152 0.600 1 432 40 40 VAL CG1 C 21.266 0.600 1 433 40 40 VAL CG2 C 21.731 0.600 1 434 40 40 VAL N N 119.336 0.600 1 435 41 41 ALA H H 8.001 0.030 1 436 41 41 ALA HA H 3.895 0.030 1 437 41 41 ALA HB H 1.382 0.030 1 438 41 41 ALA C C 179.163 0.600 1 439 41 41 ALA CA C 55.025 0.600 1 440 41 41 ALA CB C 18.695 0.600 1 441 41 41 ALA N N 120.709 0.600 1 442 42 42 GLU H H 8.197 0.030 1 443 42 42 GLU HA H 3.936 0.030 1 444 42 42 GLU HB2 H 2.189 0.030 2 445 42 42 GLU HB3 H 2.091 0.030 2 446 42 42 GLU HG2 H 2.531 0.030 2 447 42 42 GLU HG3 H 2.230 0.030 2 448 42 42 GLU C C 179.452 0.600 1 449 42 42 GLU CA C 59.611 0.600 1 450 42 42 GLU CB C 29.739 0.600 1 451 42 42 GLU CG C 36.408 0.600 1 452 42 42 GLU N N 117.330 0.600 1 453 43 43 LYS H H 8.119 0.030 1 454 43 43 LYS HA H 4.198 0.030 1 455 43 43 LYS HB2 H 2.072 0.030 1 456 43 43 LYS HB3 H 2.072 0.030 1 457 43 43 LYS HG2 H 1.679 0.030 1 458 43 43 LYS HG3 H 1.679 0.030 1 459 43 43 LYS HD2 H 1.689 0.030 1 460 43 43 LYS HD3 H 1.689 0.030 1 461 43 43 LYS HE2 H 3.316 0.030 1 462 43 43 LYS HE3 H 3.316 0.030 1 463 43 43 LYS C C 179.595 0.600 1 464 43 43 LYS CA C 58.769 0.600 1 465 43 43 LYS CB C 32.071 0.600 1 466 43 43 LYS CG C 25.002 0.600 1 467 43 43 LYS CD C 28.709 0.600 1 468 43 43 LYS CE C 41.837 0.600 1 469 43 43 LYS N N 119.586 0.600 1 470 44 44 ALA H H 8.396 0.030 1 471 44 44 ALA HA H 4.266 0.030 1 472 44 44 ALA HB H 1.413 0.030 1 473 44 44 ALA C C 178.937 0.600 1 474 44 44 ALA CA C 54.990 0.600 1 475 44 44 ALA CB C 17.801 0.600 1 476 44 44 ALA N N 121.948 0.600 1 477 45 45 ALA H H 8.519 0.030 1 478 45 45 ALA HA H 3.957 0.030 1 479 45 45 ALA HB H 1.520 0.030 1 480 45 45 ALA C C 178.887 0.600 1 481 45 45 ALA CA C 55.568 0.600 1 482 45 45 ALA CB C 18.027 0.600 1 483 45 45 ALA N N 118.814 0.600 1 484 46 46 ASP H H 7.852 0.030 1 485 46 46 ASP HA H 4.399 0.030 1 486 46 46 ASP HB2 H 2.868 0.030 2 487 46 46 ASP HB3 H 2.769 0.030 2 488 46 46 ASP C C 178.020 0.600 1 489 46 46 ASP CA C 57.640 0.600 1 490 46 46 ASP CB C 41.836 0.600 1 491 46 46 ASP N N 116.930 0.600 1 492 47 47 LYS H H 7.692 0.030 1 493 47 47 LYS HA H 4.093 0.030 1 494 47 47 LYS HB2 H 2.068 0.030 1 495 47 47 LYS HB3 H 2.068 0.030 1 496 47 47 LYS HG2 H 1.472 0.030 1 497 47 47 LYS HG3 H 1.472 0.030 1 498 47 47 LYS HD2 H 1.718 0.030 1 499 47 47 LYS HD3 H 1.718 0.030 1 500 47 47 LYS HE2 H 3.073 0.030 1 501 47 47 LYS HE3 H 3.073 0.030 1 502 47 47 LYS C C 178.924 0.600 1 503 47 47 LYS CA C 59.672 0.600 1 504 47 47 LYS CB C 32.511 0.600 1 505 47 47 LYS CG C 24.764 0.600 1 506 47 47 LYS CD C 29.246 0.600 1 507 47 47 LYS CE C 41.988 0.600 1 508 47 47 LYS N N 119.467 0.600 1 509 48 48 ILE H H 8.585 0.030 1 510 48 48 ILE HA H 3.740 0.030 1 511 48 48 ILE HB H 1.918 0.030 1 512 48 48 ILE HG12 H 1.001 0.030 1 513 48 48 ILE HG13 H 1.001 0.030 1 514 48 48 ILE HG2 H 0.887 0.030 1 515 48 48 ILE HD1 H 0.658 0.030 1 516 48 48 ILE C C 179.025 0.600 1 517 48 48 ILE CA C 64.978 0.600 1 518 48 48 ILE CB C 38.292 0.600 1 519 48 48 ILE CG1 C 29.284 0.600 1 520 48 48 ILE CG2 C 17.700 0.600 1 521 48 48 ILE CD1 C 14.796 0.600 1 522 48 48 ILE N N 119.929 0.600 1 523 49 49 LYS H H 8.353 0.030 1 524 49 49 LYS HA H 4.017 0.030 1 525 49 49 LYS HB2 H 1.957 0.030 1 526 49 49 LYS HB3 H 1.957 0.030 1 527 49 49 LYS HG2 H 1.475 0.030 1 528 49 49 LYS HG3 H 1.475 0.030 1 529 49 49 LYS HD2 H 1.650 0.030 1 530 49 49 LYS HD3 H 1.650 0.030 1 531 49 49 LYS HE2 H 3.003 0.030 1 532 49 49 LYS HE3 H 3.003 0.030 1 533 49 49 LYS C C 179.025 0.600 1 534 49 49 LYS CA C 59.647 0.600 1 535 49 49 LYS CB C 32.601 0.600 1 536 49 49 LYS CG C 25.146 0.600 1 537 49 49 LYS CD C 29.012 0.600 1 538 49 49 LYS CE C 42.014 0.600 1 539 49 49 LYS N N 119.534 0.600 1 540 50 50 LYS H H 7.996 0.030 1 541 50 50 LYS HA H 4.216 0.030 1 542 50 50 LYS HB2 H 1.979 0.030 1 543 50 50 LYS HB3 H 1.979 0.030 1 544 50 50 LYS HG2 H 1.656 0.030 2 545 50 50 LYS HG3 H 1.489 0.030 2 546 50 50 LYS HD2 H 1.612 0.030 1 547 50 50 LYS HD3 H 1.612 0.030 1 548 50 50 LYS HE2 H 2.881 0.030 1 549 50 50 LYS HE3 H 2.881 0.030 1 550 50 50 LYS C C 178.510 0.600 1 551 50 50 LYS CA C 58.497 0.600 1 552 50 50 LYS CB C 33.322 0.600 1 553 50 50 LYS CG C 25.908 0.600 1 554 50 50 LYS CD C 29.118 0.600 1 555 50 50 LYS CE C 42.174 0.600 1 556 50 50 LYS N N 117.423 0.600 1 557 51 51 GLN H H 8.384 0.030 1 558 51 51 GLN HA H 4.481 0.030 1 559 51 51 GLN HB2 H 2.315 0.030 2 560 51 51 GLN HB3 H 2.187 0.030 2 561 51 51 GLN HG2 H 2.543 0.030 2 562 51 51 GLN HG3 H 2.487 0.030 2 563 51 51 GLN HE21 H 7.442 0.030 2 564 51 51 GLN HE22 H 7.013 0.030 2 565 51 51 GLN C C 177.292 0.600 1 566 51 51 GLN CA C 56.007 0.600 1 567 51 51 GLN CB C 29.940 0.600 1 568 51 51 GLN CG C 34.374 0.600 1 569 51 51 GLN N N 115.137 0.600 1 570 51 51 GLN NE2 N 110.710 0.600 1 571 52 52 GLY H H 8.218 0.030 1 572 52 52 GLY HA2 H 3.941 0.030 2 573 52 52 GLY HA3 H 3.851 0.030 2 574 52 52 GLY C C 174.391 0.600 1 575 52 52 GLY CA C 46.560 0.600 1 576 52 52 GLY N N 109.119 0.600 1 577 53 53 CYS H H 7.623 0.030 1 578 53 53 CYS HA H 4.485 0.030 1 579 53 53 CYS HB2 H 3.103 0.030 2 580 53 53 CYS HB3 H 2.951 0.030 2 581 53 53 CYS C C 173.989 0.600 1 582 53 53 CYS CA C 58.148 0.600 1 583 53 53 CYS CB C 28.714 0.600 1 584 53 53 CYS N N 116.935 0.600 1 585 54 54 LYS H H 8.765 0.030 1 586 54 54 LYS HA H 4.500 0.030 1 587 54 54 LYS HB2 H 2.158 0.030 2 588 54 54 LYS HB3 H 1.881 0.030 2 589 54 54 LYS HG2 H 1.469 0.030 1 590 54 54 LYS HG3 H 1.469 0.030 1 591 54 54 LYS HD2 H 1.726 0.030 1 592 54 54 LYS HD3 H 1.726 0.030 1 593 54 54 LYS HE2 H 3.005 0.030 1 594 54 54 LYS HE3 H 3.005 0.030 1 595 54 54 LYS C C 174.793 0.600 1 596 54 54 LYS CA C 56.326 0.600 1 597 54 54 LYS CB C 33.710 0.600 1 598 54 54 LYS CG C 24.661 0.600 1 599 54 54 LYS CD C 29.035 0.600 1 600 54 54 LYS CE C 41.941 0.600 1 601 54 54 LYS N N 120.659 0.600 1 602 55 55 ARG H H 7.603 0.030 1 603 55 55 ARG HA H 5.443 0.030 1 604 55 55 ARG HB2 H 1.854 0.030 2 605 55 55 ARG HB3 H 1.711 0.030 2 606 55 55 ARG HG2 H 1.566 0.030 2 607 55 55 ARG HG3 H 1.488 0.030 2 608 55 55 ARG HD2 H 3.136 0.030 1 609 55 55 ARG HD3 H 3.136 0.030 1 610 55 55 ARG C C 174.517 0.600 1 611 55 55 ARG CA C 54.589 0.600 1 612 55 55 ARG CB C 33.616 0.600 1 613 55 55 ARG CG C 26.999 0.600 1 614 55 55 ARG CD C 43.821 0.600 1 615 55 55 ARG N N 117.927 0.600 1 616 56 56 VAL H H 8.853 0.030 1 617 56 56 VAL HA H 4.825 0.030 1 618 56 56 VAL HB H 1.942 0.030 1 619 56 56 VAL HG1 H 0.894 0.030 2 620 56 56 VAL HG2 H 0.929 0.030 2 621 56 56 VAL C C 173.311 0.600 1 622 56 56 VAL CA C 60.285 0.600 1 623 56 56 VAL CB C 34.930 0.600 1 624 56 56 VAL CG1 C 20.808 0.600 1 625 56 56 VAL CG2 C 21.890 0.600 1 626 56 56 VAL N N 122.079 0.600 1 627 57 57 LYS H H 8.819 0.030 1 628 57 57 LYS HA H 5.604 0.030 1 629 57 57 LYS HB2 H 1.806 0.030 1 630 57 57 LYS HB3 H 1.806 0.030 1 631 57 57 LYS HG2 H 1.398 0.030 2 632 57 57 LYS HG3 H 1.328 0.030 2 633 57 57 LYS HD2 H 1.742 0.030 1 634 57 57 LYS HD3 H 1.742 0.030 1 635 57 57 LYS HE2 H 2.864 0.030 1 636 57 57 LYS HE3 H 2.864 0.030 1 637 57 57 LYS C C 174.881 0.600 1 638 57 57 LYS CA C 54.738 0.600 1 639 57 57 LYS CB C 35.935 0.600 1 640 57 57 LYS CG C 25.207 0.600 1 641 57 57 LYS CD C 29.103 0.600 1 642 57 57 LYS CE C 41.955 0.600 1 643 57 57 LYS N N 125.849 0.600 1 644 58 58 ILE H H 9.204 0.030 1 645 58 58 ILE HA H 5.167 0.030 1 646 58 58 ILE HB H 1.887 0.030 1 647 58 58 ILE HG12 H 1.593 0.030 2 648 58 58 ILE HG13 H 1.100 0.030 2 649 58 58 ILE HG2 H 1.152 0.030 1 650 58 58 ILE HD1 H 0.881 0.030 1 651 58 58 ILE C C 174.981 0.600 1 652 58 58 ILE CA C 60.596 0.600 1 653 58 58 ILE CB C 40.859 0.600 1 654 58 58 ILE CG1 C 28.450 0.600 1 655 58 58 ILE CG2 C 18.721 0.600 1 656 58 58 ILE CD1 C 15.387 0.600 1 657 58 58 ILE N N 125.213 0.600 1 658 59 59 ARG H H 9.467 0.030 1 659 59 59 ARG HA H 6.101 0.030 1 660 59 59 ARG HB2 H 1.809 0.030 1 661 59 59 ARG HB3 H 1.809 0.030 1 662 59 59 ARG HG2 H 1.654 0.030 2 663 59 59 ARG HG3 H 1.565 0.030 2 664 59 59 ARG HD2 H 3.167 0.030 1 665 59 59 ARG HD3 H 3.167 0.030 1 666 59 59 ARG C C 175.144 0.600 1 667 59 59 ARG CA C 54.091 0.600 1 668 59 59 ARG CB C 36.035 0.600 1 669 59 59 ARG CG C 27.312 0.600 1 670 59 59 ARG CD C 43.624 0.600 1 671 59 59 ARG N N 124.047 0.600 1 672 60 60 PHE H H 8.451 0.030 1 673 60 60 PHE HA H 5.204 0.030 1 674 60 60 PHE HB2 H 3.415 0.030 1 675 60 60 PHE HB3 H 3.200 0.030 1 676 60 60 PHE HD1 H 7.001 0.030 1 677 60 60 PHE HD2 H 7.001 0.030 1 678 60 60 PHE HE1 H 6.746 0.030 1 679 60 60 PHE HE2 H 6.746 0.030 1 680 60 60 PHE C C 173.110 0.600 1 681 60 60 PHE CA C 56.931 0.600 1 682 60 60 PHE CB C 42.380 0.600 1 683 60 60 PHE CD1 C 132.599 0.600 1 684 60 60 PHE CD2 C 132.599 0.600 1 685 60 60 PHE CE1 C 129.323 0.600 1 686 60 60 PHE CE2 C 129.323 0.600 1 687 60 60 PHE N N 113.223 0.600 1 688 61 61 GLU H H 9.572 0.030 1 689 61 61 GLU HA H 4.644 0.030 1 690 61 61 GLU HB2 H 2.301 0.030 2 691 61 61 GLU HB3 H 2.145 0.030 2 692 61 61 GLU HG2 H 2.459 0.030 2 693 61 61 GLU HG3 H 2.412 0.030 2 694 61 61 GLU C C 177.147 0.600 1 695 61 61 GLU CA C 55.965 0.600 1 696 61 61 GLU CB C 30.698 0.600 1 697 61 61 GLU CG C 36.184 0.600 1 698 61 61 GLU N N 121.333 0.600 1 699 62 62 LYS H H 8.160 0.030 1 700 62 62 LYS HA H 4.343 0.030 1 701 62 62 LYS HB2 H 1.981 0.030 2 702 62 62 LYS HB3 H 1.869 0.030 2 703 62 62 LYS HG2 H 1.516 0.030 2 704 62 62 LYS HG3 H 1.354 0.030 2 705 62 62 LYS HD2 H 1.776 0.030 1 706 62 62 LYS HD3 H 1.776 0.030 1 707 62 62 LYS HE2 H 2.927 0.030 1 708 62 62 LYS HE3 H 2.927 0.030 1 709 62 62 LYS C C 177.398 0.600 1 710 62 62 LYS CA C 58.185 0.600 1 711 62 62 LYS CB C 32.937 0.600 1 712 62 62 LYS CG C 25.192 0.600 1 713 62 62 LYS CD C 29.223 0.600 1 714 62 62 LYS CE C 42.025 0.600 1 715 62 62 LYS N N 121.311 0.600 1 716 63 63 LYS H H 8.028 0.030 1 717 63 63 LYS HA H 4.118 0.030 1 718 63 63 LYS HB2 H 1.925 0.030 1 719 63 63 LYS HB3 H 1.925 0.030 1 720 63 63 LYS HG2 H 1.494 0.030 1 721 63 63 LYS HG3 H 1.494 0.030 1 722 63 63 LYS HD2 H 1.734 0.030 1 723 63 63 LYS HD3 H 1.734 0.030 1 724 63 63 LYS HE2 H 3.034 0.030 1 725 63 63 LYS HE3 H 3.034 0.030 1 726 63 63 LYS C C 177.015 0.600 1 727 63 63 LYS CA C 58.693 0.600 1 728 63 63 LYS CB C 31.677 0.600 1 729 63 63 LYS CG C 24.838 0.600 1 730 63 63 LYS CD C 29.247 0.600 1 731 63 63 LYS CE C 41.941 0.600 1 732 63 63 LYS N N 120.742 0.600 1 733 64 64 GLY HA2 H 4.379 0.030 2 734 64 64 GLY HA3 H 3.838 0.030 2 735 64 64 GLY C C 174.039 0.600 1 736 64 64 GLY CA C 44.863 0.600 1 737 65 65 LEU H H 7.836 0.030 1 738 65 65 LEU HA H 4.624 0.030 1 739 65 65 LEU HB2 H 2.017 0.030 2 740 65 65 LEU HB3 H 1.487 0.030 2 741 65 65 LEU HD1 H 0.965 0.030 2 742 65 65 LEU HD2 H 0.861 0.030 2 743 65 65 LEU C C 177.493 0.600 1 744 65 65 LEU CA C 54.128 0.600 1 745 65 65 LEU CB C 43.686 0.600 1 746 65 65 LEU CG C 26.555 0.600 1 747 65 65 LEU CD1 C 26.378 0.600 1 748 65 65 LEU CD2 C 23.162 0.600 1 749 65 65 LEU N N 119.849 0.600 1 750 66 66 ASP H H 8.226 0.030 1 751 66 66 ASP HA H 4.672 0.030 1 752 66 66 ASP HB2 H 3.159 0.030 2 753 66 66 ASP HB3 H 2.802 0.030 2 754 66 66 ASP C C 175.471 0.600 1 755 66 66 ASP CA C 52.820 0.600 1 756 66 66 ASP CB C 41.017 0.600 1 757 66 66 ASP N N 123.296 0.600 1 758 67 67 ASP H H 8.529 0.030 1 759 67 67 ASP HA H 4.243 0.030 1 760 67 67 ASP HB2 H 2.697 0.030 2 761 67 67 ASP HB3 H 2.664 0.030 2 762 67 67 ASP C C 178.121 0.600 1 763 67 67 ASP CA C 58.473 0.600 1 764 67 67 ASP CB C 41.067 0.600 1 765 67 67 ASP N N 118.859 0.600 1 766 68 68 ASP H H 8.244 0.030 1 767 68 68 ASP HA H 4.340 0.030 1 768 68 68 ASP HB2 H 2.711 0.030 2 769 68 68 ASP HB3 H 2.592 0.030 2 770 68 68 ASP C C 177.807 0.600 1 771 68 68 ASP CA C 57.481 0.600 1 772 68 68 ASP CB C 41.459 0.600 1 773 68 68 ASP N N 119.187 0.600 1 774 69 69 ALA H H 8.191 0.030 1 775 69 69 ALA HA H 3.628 0.030 1 776 69 69 ALA HB H 1.307 0.030 1 777 69 69 ALA C C 179.452 0.600 1 778 69 69 ALA CA C 55.016 0.600 1 779 69 69 ALA CB C 19.163 0.600 1 780 69 69 ALA N N 122.537 0.600 1 781 70 70 ARG H H 8.419 0.030 1 782 70 70 ARG HA H 3.723 0.030 1 783 70 70 ARG HB2 H 2.037 0.030 2 784 70 70 ARG HB3 H 1.884 0.030 2 785 70 70 ARG HG2 H 1.501 0.030 1 786 70 70 ARG HG3 H 1.501 0.030 1 787 70 70 ARG HD2 H 3.396 0.030 2 788 70 70 ARG HD3 H 3.248 0.030 2 789 70 70 ARG C C 178.183 0.600 1 790 70 70 ARG CA C 60.348 0.600 1 791 70 70 ARG CB C 30.612 0.600 1 792 70 70 ARG CG C 29.840 0.600 1 793 70 70 ARG CD C 43.696 0.600 1 794 70 70 ARG N N 115.799 0.600 1 795 71 71 LYS H H 7.781 0.030 1 796 71 71 LYS HA H 3.837 0.030 1 797 71 71 LYS HB2 H 1.890 0.030 1 798 71 71 LYS HB3 H 1.890 0.030 1 799 71 71 LYS HG2 H 1.666 0.030 2 800 71 71 LYS HG3 H 1.429 0.030 2 801 71 71 LYS HD2 H 1.652 0.030 1 802 71 71 LYS HD3 H 1.652 0.030 1 803 71 71 LYS HE2 H 2.979 0.030 1 804 71 71 LYS HE3 H 2.979 0.030 1 805 71 71 LYS C C 179.891 0.600 1 806 71 71 LYS CA C 59.650 0.600 1 807 71 71 LYS CB C 32.419 0.600 1 808 71 71 LYS CG C 25.487 0.600 1 809 71 71 LYS CD C 29.347 0.600 1 810 71 71 LYS CE C 41.922 0.600 1 811 71 71 LYS N N 118.170 0.600 1 812 72 72 LYS H H 7.835 0.030 1 813 72 72 LYS HA H 3.736 0.030 1 814 72 72 LYS HB2 H 1.951 0.030 1 815 72 72 LYS HB3 H 1.951 0.030 1 816 72 72 LYS HG2 H 1.555 0.030 2 817 72 72 LYS HG3 H 1.385 0.030 2 818 72 72 LYS HD2 H 1.766 0.030 1 819 72 72 LYS HD3 H 1.766 0.030 1 820 72 72 LYS HE2 H 3.023 0.030 1 821 72 72 LYS HE3 H 3.023 0.030 1 822 72 72 LYS C C 178.874 0.600 1 823 72 72 LYS CA C 59.573 0.600 1 824 72 72 LYS CB C 32.393 0.600 1 825 72 72 LYS CG C 25.136 0.600 1 826 72 72 LYS CD C 29.375 0.600 1 827 72 72 LYS CE C 41.951 0.600 1 828 72 72 LYS N N 119.730 0.600 1 829 73 73 ALA H H 8.343 0.030 1 830 73 73 ALA HA H 3.755 0.030 1 831 73 73 ALA HB H 0.482 0.030 1 832 73 73 ALA C C 178.246 0.600 1 833 73 73 ALA CA C 55.350 0.600 1 834 73 73 ALA CB C 17.646 0.600 1 835 73 73 ALA N N 123.068 0.600 1 836 74 74 LYS H H 7.934 0.030 1 837 74 74 LYS HA H 3.644 0.030 1 838 74 74 LYS HB2 H 1.572 0.030 1 839 74 74 LYS HB3 H 1.572 0.030 1 840 74 74 LYS HG2 H 0.192 0.030 1 841 74 74 LYS HG3 H 0.192 0.030 1 842 74 74 LYS HD2 H 1.445 0.030 1 843 74 74 LYS HD3 H 1.445 0.030 1 844 74 74 LYS HE2 H 2.722 0.030 1 845 74 74 LYS HE3 H 2.722 0.030 1 846 74 74 LYS C C 177.694 0.600 1 847 74 74 LYS CA C 60.321 0.600 1 848 74 74 LYS CB C 32.675 0.600 1 849 74 74 LYS CG C 24.694 0.600 1 850 74 74 LYS CD C 29.889 0.600 1 851 74 74 LYS CE C 41.628 0.600 1 852 74 74 LYS N N 117.936 0.600 1 853 75 75 LYS H H 7.371 0.030 1 854 75 75 LYS HA H 3.979 0.030 1 855 75 75 LYS HB2 H 1.880 0.030 1 856 75 75 LYS HB3 H 1.880 0.030 1 857 75 75 LYS HG2 H 1.343 0.030 1 858 75 75 LYS HG3 H 1.343 0.030 1 859 75 75 LYS HE2 H 3.022 0.030 1 860 75 75 LYS HE3 H 3.022 0.030 1 861 75 75 LYS C C 178.884 0.600 1 862 75 75 LYS CA C 59.409 0.600 1 863 75 75 LYS CB C 32.497 0.600 1 864 75 75 LYS CG C 24.857 0.600 1 865 75 75 LYS CE C 41.969 0.600 1 866 75 75 LYS N N 116.863 0.600 1 867 76 76 TRP H H 8.156 0.030 1 868 76 76 TRP HA H 4.197 0.030 1 869 76 76 TRP HB2 H 3.377 0.030 1 870 76 76 TRP HB3 H 3.377 0.030 1 871 76 76 TRP HD1 H 7.384 0.030 1 872 76 76 TRP HE1 H 9.616 0.030 1 873 76 76 TRP HE3 H 6.787 0.030 1 874 76 76 TRP HZ2 H 6.977 0.030 1 875 76 76 TRP HZ3 H 7.227 0.030 1 876 76 76 TRP HH2 H 6.713 0.030 1 877 76 76 TRP C C 177.618 0.600 1 878 76 76 TRP CA C 61.726 0.600 1 879 76 76 TRP CB C 29.993 0.600 1 880 76 76 TRP CD1 C 126.959 0.600 1 881 76 76 TRP CE3 C 121.092 0.600 1 882 76 76 TRP CZ2 C 113.194 0.600 1 883 76 76 TRP CZ3 C 120.376 0.600 1 884 76 76 TRP CH2 C 122.620 0.600 1 885 76 76 TRP N N 121.108 0.600 1 886 76 76 TRP NE1 N 127.765 0.600 1 887 77 77 ALA H H 8.883 0.030 1 888 77 77 ALA HA H 4.099 0.030 1 889 77 77 ALA HB H 1.852 0.030 1 890 77 77 ALA C C 179.125 0.600 1 891 77 77 ALA CA C 55.648 0.600 1 892 77 77 ALA CB C 18.319 0.600 1 893 77 77 ALA N N 120.099 0.600 1 894 78 78 LEU H H 8.238 0.030 1 895 78 78 LEU HA H 4.131 0.030 1 896 78 78 LEU HB2 H 1.994 0.030 2 897 78 78 LEU HB3 H 1.575 0.030 2 898 78 78 LEU HG H 1.989 0.030 1 899 78 78 LEU HD1 H 1.009 0.030 2 900 78 78 LEU HD2 H 1.014 0.030 2 901 78 78 LEU C C 179.828 0.600 1 902 78 78 LEU CA C 57.843 0.600 1 903 78 78 LEU CB C 41.698 0.600 1 904 78 78 LEU CG C 27.227 0.600 1 905 78 78 LEU CD1 C 25.201 0.600 1 906 78 78 LEU CD2 C 23.090 0.600 1 907 78 78 LEU N N 116.584 0.600 1 908 79 79 GLU H H 8.296 0.030 1 909 79 79 GLU HA H 4.103 0.030 1 910 79 79 GLU HB2 H 1.928 0.030 1 911 79 79 GLU HB3 H 1.928 0.030 1 912 79 79 GLU HG2 H 2.422 0.030 2 913 79 79 GLU HG3 H 2.195 0.030 2 914 79 79 GLU C C 180.004 0.600 1 915 79 79 GLU CA C 59.370 0.600 1 916 79 79 GLU CB C 29.122 0.600 1 917 79 79 GLU CG C 36.813 0.600 1 918 79 79 GLU N N 121.435 0.600 1 919 80 80 VAL H H 8.603 0.030 1 920 80 80 VAL HA H 3.355 0.030 1 921 80 80 VAL HB H 1.660 0.030 1 922 80 80 VAL HG1 H 0.801 0.030 2 923 80 80 VAL HG2 H 0.371 0.030 2 924 80 80 VAL C C 177.044 0.600 1 925 80 80 VAL CA C 66.469 0.600 1 926 80 80 VAL CB C 30.698 0.600 1 927 80 80 VAL CG1 C 21.703 0.600 1 928 80 80 VAL CG2 C 23.251 0.600 1 929 80 80 VAL N N 122.863 0.600 1 930 81 81 ALA H H 7.684 0.030 1 931 81 81 ALA HA H 3.733 0.030 1 932 81 81 ALA HB H 1.438 0.030 1 933 81 81 ALA C C 178.529 0.600 1 934 81 81 ALA CA C 55.645 0.600 1 935 81 81 ALA CB C 18.415 0.600 1 936 81 81 ALA N N 122.490 0.600 1 937 82 82 ASN H H 7.752 0.030 1 938 82 82 ASN HA H 4.378 0.030 1 939 82 82 ASN HB2 H 2.783 0.030 1 940 82 82 ASN HB3 H 2.870 0.030 1 941 82 82 ASN HD21 H 7.627 0.030 2 942 82 82 ASN HD22 H 6.902 0.030 2 943 82 82 ASN C C 177.505 0.600 1 944 82 82 ASN CA C 56.203 0.600 1 945 82 82 ASN CB C 38.834 0.600 1 946 82 82 ASN N N 114.569 0.600 1 947 82 82 ASN ND2 N 112.839 0.600 1 948 83 83 LYS H H 8.343 0.030 1 949 83 83 LYS HA H 4.094 0.030 1 950 83 83 LYS HB2 H 1.854 0.030 1 951 83 83 LYS HB3 H 1.854 0.030 1 952 83 83 LYS HG2 H 1.424 0.030 1 953 83 83 LYS HG3 H 1.424 0.030 1 954 83 83 LYS HD2 H 1.710 0.030 1 955 83 83 LYS HD3 H 1.710 0.030 1 956 83 83 LYS HE2 H 2.991 0.030 1 957 83 83 LYS HE3 H 2.991 0.030 1 958 83 83 LYS C C 179.037 0.600 1 959 83 83 LYS CA C 59.075 0.600 1 960 83 83 LYS CB C 32.148 0.600 1 961 83 83 LYS CG C 25.032 0.600 1 962 83 83 LYS CD C 28.984 0.600 1 963 83 83 LYS CE C 41.758 0.600 1 964 83 83 LYS N N 121.384 0.600 1 965 84 84 ILE H H 8.496 0.030 1 966 84 84 ILE HA H 3.485 0.030 1 967 84 84 ILE HB H 1.867 0.030 1 968 84 84 ILE HG12 H 1.122 0.030 2 969 84 84 ILE HG13 H 1.088 0.030 2 970 84 84 ILE HG2 H 0.735 0.030 1 971 84 84 ILE HD1 H 0.713 0.030 1 972 84 84 ILE C C 177.063 0.600 1 973 84 84 ILE CA C 66.188 0.600 1 974 84 84 ILE CB C 38.388 0.600 1 975 84 84 ILE CG1 C 29.304 0.600 1 976 84 84 ILE CG2 C 17.415 0.600 1 977 84 84 ILE CD1 C 14.616 0.600 1 978 84 84 ILE N N 120.298 0.600 1 979 85 85 ALA H H 7.768 0.030 1 980 85 85 ALA HA H 3.816 0.030 1 981 85 85 ALA HB H 1.399 0.030 1 982 85 85 ALA C C 179.891 0.600 1 983 85 85 ALA CA C 55.791 0.600 1 984 85 85 ALA CB C 18.048 0.600 1 985 86 86 ASN H H 8.355 0.030 1 986 86 86 ASN HA H 4.535 0.030 1 987 86 86 ASN HB2 H 2.938 0.030 2 988 86 86 ASN HB3 H 2.879 0.030 2 989 86 86 ASN HD21 H 7.619 0.030 2 990 86 86 ASN HD22 H 6.915 0.030 2 991 86 86 ASN C C 178.423 0.600 1 992 86 86 ASN CA C 56.106 0.600 1 993 86 86 ASN CB C 38.784 0.600 1 994 86 86 ASN N N 116.155 0.600 1 995 86 86 ASN ND2 N 112.532 0.600 1 996 87 87 GLU H H 8.431 0.030 1 997 87 87 GLU HA H 4.176 0.030 1 998 87 87 GLU HB2 H 2.180 0.030 2 999 87 87 GLU HB3 H 2.099 0.030 2 1000 87 87 GLU HG2 H 2.403 0.030 2 1001 87 87 GLU HG3 H 2.210 0.030 2 1002 87 87 GLU C C 178.381 0.600 1 1003 87 87 GLU CA C 58.909 0.600 1 1004 87 87 GLU CB C 29.652 0.600 1 1005 87 87 GLU CG C 36.224 0.600 1 1006 87 87 GLU N N 120.806 0.600 1 1007 88 88 LEU H H 7.547 0.030 1 1008 88 88 LEU HA H 4.356 0.030 1 1009 88 88 LEU HB2 H 1.777 0.030 2 1010 88 88 LEU HB3 H 1.613 0.030 2 1011 88 88 LEU HG H 1.864 0.030 1 1012 88 88 LEU HD1 H 0.871 0.030 2 1013 88 88 LEU HD2 H 0.970 0.030 2 1014 88 88 LEU C C 177.442 0.600 1 1015 88 88 LEU CA C 54.577 0.600 1 1016 88 88 LEU CB C 43.500 0.600 1 1017 88 88 LEU CG C 26.931 0.600 1 1018 88 88 LEU CD1 C 27.043 0.600 1 1019 88 88 LEU CD2 C 23.129 0.600 1 1020 88 88 LEU N N 115.825 0.600 1 1021 89 89 GLY H H 7.934 0.030 1 1022 89 89 GLY HA2 H 3.998 0.030 2 1023 89 89 GLY HA3 H 3.953 0.030 2 1024 89 89 GLY C C 174.321 0.600 1 1025 89 89 GLY CA C 46.508 0.600 1 1026 89 89 GLY N N 109.579 0.600 1 1027 90 90 ALA H H 8.017 0.030 1 1028 90 90 ALA HA H 4.649 0.030 1 1029 90 90 ALA HB H 1.310 0.030 1 1030 90 90 ALA C C 177.053 0.600 1 1031 90 90 ALA CA C 51.074 0.600 1 1032 90 90 ALA CB C 21.819 0.600 1 1033 90 90 ALA N N 120.990 0.600 1 1034 91 91 LYS H H 8.366 0.030 1 1035 91 91 LYS HA H 4.416 0.030 1 1036 91 91 LYS HB2 H 1.902 0.030 2 1037 91 91 LYS HB3 H 1.801 0.030 2 1038 91 91 LYS HG2 H 1.484 0.030 1 1039 91 91 LYS HG3 H 1.484 0.030 1 1040 91 91 LYS HD2 H 1.735 0.030 1 1041 91 91 LYS HD3 H 1.735 0.030 1 1042 91 91 LYS HE2 H 3.044 0.030 1 1043 91 91 LYS HE3 H 3.044 0.030 1 1044 91 91 LYS C C 175.765 0.600 1 1045 91 91 LYS CA C 56.179 0.600 1 1046 91 91 LYS CB C 32.742 0.600 1 1047 91 91 LYS CG C 24.496 0.600 1 1048 91 91 LYS CD C 28.983 0.600 1 1049 91 91 LYS CE C 42.277 0.600 1 1050 91 91 LYS N N 120.615 0.600 1 1051 92 92 GLN H H 8.495 0.030 1 1052 92 92 GLN HA H 5.161 0.030 1 1053 92 92 GLN HB2 H 1.994 0.030 2 1054 92 92 GLN HB3 H 1.852 0.030 2 1055 92 92 GLN HG2 H 2.269 0.030 2 1056 92 92 GLN HG3 H 2.176 0.030 2 1057 92 92 GLN HE21 H 7.211 0.030 2 1058 92 92 GLN HE22 H 6.686 0.030 2 1059 92 92 GLN C C 175.136 0.600 1 1060 92 92 GLN CA C 54.110 0.600 1 1061 92 92 GLN CB C 30.681 0.600 1 1062 92 92 GLN CG C 36.182 0.600 1 1063 92 92 GLN N N 119.273 0.600 1 1064 92 92 GLN NE2 N 109.512 0.600 1 1065 93 93 SER H H 8.441 0.030 1 1066 93 93 SER HA H 4.781 0.030 1 1067 93 93 SER HB2 H 3.845 0.030 2 1068 93 93 SER HB3 H 3.781 0.030 2 1069 93 93 SER C C 173.735 0.600 1 1070 93 93 SER CA C 57.819 0.600 1 1071 93 93 SER CB C 64.648 0.600 1 1072 93 93 SER N N 117.003 0.600 1 1073 94 94 THR HA H 4.781 0.030 1 1074 94 94 THR HB H 3.943 0.030 1 1075 94 94 THR HG2 H 1.183 0.030 1 1076 94 94 THR CA C 61.111 0.600 1 1077 94 94 THR CB C 71.032 0.600 1 1078 94 94 THR CG2 C 21.597 0.600 1 1079 95 95 THR H H 8.762 0.030 1 1080 95 95 THR HA H 5.098 0.030 1 1081 95 95 THR HB H 3.942 0.030 1 1082 95 95 THR HG2 H 1.124 0.030 1 1083 95 95 THR CA C 60.438 0.600 1 1084 95 95 THR CB C 70.780 0.600 1 1085 95 95 THR CG2 C 22.339 0.600 1 1086 95 95 THR N N 119.923 0.600 1 1087 96 96 THR HA H 4.367 0.030 1 1088 96 96 THR HB H 4.117 0.030 1 1089 96 96 THR HG2 H 1.163 0.030 1 1090 96 96 THR CA C 61.740 0.600 1 1091 96 96 THR CB C 70.992 0.600 1 1092 96 96 THR CG2 C 21.383 0.600 1 1093 97 97 THR H H 8.999 0.030 1 1094 97 97 THR HA H 5.363 0.030 1 1095 97 97 THR HB H 3.952 0.030 1 1096 97 97 THR HG2 H 1.107 0.030 1 1097 97 97 THR CA C 61.379 0.600 1 1098 97 97 THR CB C 71.216 0.600 1 1099 97 97 THR CG2 C 22.163 0.600 1 1100 97 97 THR N N 120.315 0.600 1 1101 98 98 ASP HA H 5.192 0.030 1 1102 98 98 ASP HB2 H 2.965 0.030 2 1103 98 98 ASP HB3 H 2.529 0.030 2 1104 98 98 ASP C C 175.672 0.600 1 1105 98 98 ASP CA C 52.593 0.600 1 1106 98 98 ASP CB C 41.735 0.600 1 1107 99 99 GLY H H 7.817 0.030 1 1108 99 99 GLY HA2 H 4.192 0.030 2 1109 99 99 GLY HA3 H 3.827 0.030 2 1110 99 99 GLY C C 174.049 0.600 1 1111 99 99 GLY CA C 45.026 0.600 1 1112 99 99 GLY N N 111.919 0.600 1 1113 100 100 ASP HA H 4.554 0.030 1 1114 100 100 ASP HB2 H 2.838 0.030 2 1115 100 100 ASP HB3 H 2.704 0.030 2 1116 100 100 ASP C C 177.518 0.600 1 1117 100 100 ASP CA C 57.488 0.600 1 1118 100 100 ASP CB C 41.637 0.600 1 1119 101 101 THR H H 7.819 0.030 1 1120 101 101 THR HA H 4.613 0.030 1 1121 101 101 THR HB H 3.892 0.030 1 1122 101 101 THR HG2 H 1.095 0.030 1 1123 101 101 THR C C 173.003 0.600 1 1124 101 101 THR CA C 60.857 0.600 1 1125 101 101 THR CB C 70.589 0.600 1 1126 101 101 THR CG2 C 22.246 0.600 1 1127 101 101 THR N N 112.835 0.600 1 1128 102 102 PHE H H 8.581 0.030 1 1129 102 102 PHE HA H 4.891 0.030 1 1130 102 102 PHE HB2 H 2.185 0.030 2 1131 102 102 PHE HB3 H 1.729 0.030 2 1132 102 102 PHE HD1 H 7.163 0.030 1 1133 102 102 PHE HD2 H 7.163 0.030 1 1134 102 102 PHE HE1 H 7.241 0.030 1 1135 102 102 PHE HE2 H 7.241 0.030 1 1136 102 102 PHE HZ H 7.190 0.030 1 1137 102 102 PHE C C 173.286 0.600 1 1138 102 102 PHE CA C 57.173 0.600 1 1139 102 102 PHE CB C 40.719 0.600 1 1140 102 102 PHE CD1 C 132.171 0.600 1 1141 102 102 PHE CD2 C 132.171 0.600 1 1142 102 102 PHE CE1 C 130.901 0.600 1 1143 102 102 PHE CE2 C 130.901 0.600 1 1144 102 102 PHE CZ C 129.560 0.600 1 1145 102 102 PHE N N 126.633 0.600 1 1146 103 103 GLU H H 7.986 0.030 1 1147 103 103 GLU HA H 5.237 0.030 1 1148 103 103 GLU HB2 H 1.802 0.030 2 1149 103 103 GLU HB3 H 1.729 0.030 2 1150 103 103 GLU HG2 H 1.867 0.030 1 1151 103 103 GLU HG3 H 1.867 0.030 1 1152 103 103 GLU C C 173.851 0.600 1 1153 103 103 GLU CA C 54.060 0.600 1 1154 103 103 GLU CB C 34.318 0.600 1 1155 103 103 GLU CG C 37.373 0.600 1 1156 103 103 GLU N N 125.528 0.600 1 1157 104 104 VAL H H 9.245 0.030 1 1158 104 104 VAL HA H 4.644 0.030 1 1159 104 104 VAL HB H 2.023 0.030 1 1160 104 104 VAL HG1 H 0.925 0.030 2 1161 104 104 VAL HG2 H 0.918 0.030 2 1162 104 104 VAL C C 173.763 0.600 1 1163 104 104 VAL CA C 59.963 0.600 1 1164 104 104 VAL CB C 34.370 0.600 1 1165 104 104 VAL CG1 C 21.846 0.600 1 1166 104 104 VAL CG2 C 21.258 0.600 1 1167 104 104 VAL N N 124.582 0.600 1 1168 105 105 GLU H H 9.040 0.030 1 1169 105 105 GLU HA H 5.252 0.030 1 1170 105 105 GLU HB2 H 2.100 0.030 2 1171 105 105 GLU HB3 H 1.761 0.030 2 1172 105 105 GLU HG2 H 1.982 0.030 1 1173 105 105 GLU HG3 H 1.982 0.030 1 1174 105 105 GLU C C 174.572 0.600 1 1175 105 105 GLU CA C 54.359 0.600 1 1176 105 105 GLU CB C 32.818 0.600 1 1177 105 105 GLU CG C 37.228 0.600 1 1178 105 105 GLU N N 127.755 0.600 1 1179 106 106 VAL H H 9.315 0.030 1 1180 106 106 VAL HA H 4.768 0.030 1 1181 106 106 VAL HB H 2.024 0.030 1 1182 106 106 VAL HG1 H 0.837 0.030 2 1183 106 106 VAL HG2 H 0.920 0.030 2 1184 106 106 VAL C C 174.692 0.600 1 1185 106 106 VAL CA C 60.423 0.600 1 1186 106 106 VAL CB C 34.142 0.600 1 1187 106 106 VAL CG1 C 20.908 0.600 1 1188 106 106 VAL CG2 C 21.650 0.600 1 1189 106 106 VAL N N 127.452 0.600 1 1190 107 107 ILE H H 8.814 0.030 1 1191 107 107 ILE HA H 4.617 0.030 1 1192 107 107 ILE HB H 1.879 0.030 1 1193 107 107 ILE HG12 H 1.536 0.030 2 1194 107 107 ILE HG13 H 1.111 0.030 2 1195 107 107 ILE HG2 H 0.904 0.030 1 1196 107 107 ILE HD1 H 0.817 0.030 1 1197 107 107 ILE C C 176.187 0.600 1 1198 107 107 ILE CA C 60.406 0.600 1 1199 107 107 ILE CB C 38.521 0.600 1 1200 107 107 ILE CG1 C 27.646 0.600 1 1201 107 107 ILE CG2 C 17.619 0.600 1 1202 107 107 ILE CD1 C 12.611 0.600 1 1203 107 107 ILE N N 127.006 0.600 1 1204 108 108 LEU H H 8.652 0.030 1 1205 108 108 LEU HA H 4.757 0.030 1 1206 108 108 LEU HB2 H 1.691 0.030 2 1207 108 108 LEU HB3 H 1.550 0.030 2 1208 108 108 LEU HG H 1.568 0.030 1 1209 108 108 LEU HD1 H 0.757 0.030 2 1210 108 108 LEU HD2 H 0.728 0.030 2 1211 108 108 LEU C C 176.058 0.600 1 1212 108 108 LEU CA C 54.124 0.600 1 1213 108 108 LEU CB C 43.074 0.600 1 1214 108 108 LEU CG C 27.230 0.600 1 1215 108 108 LEU CD1 C 25.809 0.600 1 1216 108 108 LEU CD2 C 24.454 0.600 1 1217 108 108 LEU N N 128.313 0.600 1 1218 109 109 GLU HA H 4.532 0.030 1 1219 109 109 GLU HB2 H 2.033 0.030 2 1220 109 109 GLU HB3 H 1.881 0.030 2 1221 109 109 GLU HG2 H 2.239 0.030 2 1222 109 109 GLU HG3 H 2.183 0.030 2 1223 109 109 GLU C C 175.408 0.600 1 1224 109 109 GLU CA C 55.361 0.600 1 1225 109 109 GLU CB C 30.647 0.600 1 1226 109 109 GLU CG C 36.253 0.600 1 1227 110 110 LEU H H 8.402 0.030 1 1228 110 110 LEU HA H 4.401 0.030 1 1229 110 110 LEU HB2 H 1.565 0.030 1 1230 110 110 LEU HB3 H 1.565 0.030 1 1231 110 110 LEU HG H 1.572 0.030 1 1232 110 110 LEU HD1 H 0.891 0.030 2 1233 110 110 LEU HD2 H 0.843 0.030 2 1234 110 110 LEU C C 176.854 0.600 1 1235 110 110 LEU CA C 54.969 0.600 1 1236 110 110 LEU CB C 42.515 0.600 1 1237 110 110 LEU CG C 27.232 0.600 1 1238 110 110 LEU CD1 C 25.264 0.600 1 1239 110 110 LEU CD2 C 23.864 0.600 1 1240 110 110 LEU N N 125.467 0.600 1 1241 111 111 GLU H H 8.607 0.030 1 1242 111 111 GLU HA H 4.261 0.030 1 1243 111 111 GLU HB2 H 1.956 0.030 2 1244 111 111 GLU HB3 H 1.919 0.030 2 1245 111 111 GLU HG2 H 2.207 0.030 1 1246 111 111 GLU HG3 H 2.207 0.030 1 1247 111 111 GLU CA C 56.521 0.600 1 1248 111 111 GLU CB C 30.291 0.600 1 1249 111 111 GLU CG C 35.961 0.600 1 1250 111 111 GLU N N 121.575 0.600 1 stop_ save_