data_18511 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Ig like domain (1277-1357) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578D ; _BMRB_accession_number 18511 _BMRB_flat_file_name bmr18511.str _Entry_type original _Submission_date 2012-06-08 _Accession_date 2012-06-08 _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 V.S.R.K' . . 2 Eletsky Alex . . 3 Satyamoorthy Bharatwaj . . 4 Sukumaran Dinesh K. . 5 Lee Dan . . 6 Kohan Eitan . . 7 Janjua Haleema . . 8 Xiao Rong . . 9 Acton Thomas B. . 10 Everett John K. . 11 Montelione Gaetano T. . 12 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" 452 "13C chemical shifts" 332 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-24 update author 'update chemical shifts' 2012-08-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of Ig like domain (1277-1357) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578D' _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 V.S.R.K' . . 2 Eletsky Alex . . 3 Satyamoorthy Bharatwaj . . 4 Sukumaran Dinesh K. . 5 Lee Dan . . 6 Kohan Eitan . . 7 Janjua Haleema . . 8 Xiao Rong . . 9 Acton Thomas B. . 10 Everett John K. . 11 Montelione Gaetano T. . 12 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 HR8578D _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HR8578D $HR8578D 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_HR8578D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HR8578D _Molecular_mass 8888.005 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; SHMTRVRSTPGGDLELVVHL SGPGGPVRWYKDGERLASQG RVQLEQAGARQVLRVQGARS GDAGEYLCDAPQDSRIFLVS VEEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 SER 2 0 HIS 3 1 MET 4 2 THR 5 3 ARG 6 4 VAL 7 5 ARG 8 6 SER 9 7 THR 10 8 PRO 11 9 GLY 12 10 GLY 13 11 ASP 14 12 LEU 15 13 GLU 16 14 LEU 17 15 VAL 18 16 VAL 19 17 HIS 20 18 LEU 21 19 SER 22 20 GLY 23 21 PRO 24 22 GLY 25 23 GLY 26 24 PRO 27 25 VAL 28 26 ARG 29 27 TRP 30 28 TYR 31 29 LYS 32 30 ASP 33 31 GLY 34 32 GLU 35 33 ARG 36 34 LEU 37 35 ALA 38 36 SER 39 37 GLN 40 38 GLY 41 39 ARG 42 40 VAL 43 41 GLN 44 42 LEU 45 43 GLU 46 44 GLN 47 45 ALA 48 46 GLY 49 47 ALA 50 48 ARG 51 49 GLN 52 50 VAL 53 51 LEU 54 52 ARG 55 53 VAL 56 54 GLN 57 55 GLY 58 56 ALA 59 57 ARG 60 58 SER 61 59 GLY 62 60 ASP 63 61 ALA 64 62 GLY 65 63 GLU 66 64 TYR 67 65 LEU 68 66 CYS 69 67 ASP 70 68 ALA 71 69 PRO 72 70 GLN 73 71 ASP 74 72 SER 75 73 ARG 76 74 ILE 77 75 PHE 78 76 LEU 79 77 VAL 80 78 SER 81 79 VAL 82 80 GLU 83 81 GLU 84 82 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 2LU7 "Solution Nmr Structure Of Ig Like Domain (1277-1357) Of Obscurin-Like Protein 1 From Homo Sapiens, Northeast Structural Genomic" 100.00 84 100.00 100.00 4.06e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $HR8578D Human 9606 Eukaryota Metazoa Homo sapiens OBSL1 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 $HR8578D 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET15Avi6HT_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.56 mM HR8578D.005, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR8578D 0.56 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.02 % 'natural abundance' 'Tris-HCl pH 7.5' 10 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.52 mM HR8578D.006, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR8578D 0.52 mM '[U-5% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.02 % 'natural abundance' 'Tris-HCl pH 7.5' 10 mM 'natural abundance' H20 90 % 'natural abundance' D20 10 % 'natural abundance' 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 AutoStruct _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 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address '(CSI) Wishart and Sykes' . . stop_ loop_ _Task 'Secondary structure analysis' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.4 loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing 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 750 _Details 'NMR facility at SUNY Buffalo' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'NMR facility at SUNY Buffalo' 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_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_1 save_ save_2D_1H-13C_HSQC_(CT-28_ms)_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (CT-28 ms) aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(CT-16_ms)_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (CT-16 ms) aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(CT-27_ms)_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (CT-27 ms) aliphatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D-HCCH-COSY-ali_15 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HCCH-COSY-ali _Sample_label $sample_1 save_ save_3D_HCCH-COSY-aro_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY-aro' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(CT-56_ms)_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (CT-56 ms) aliphatic' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' '2D 1H-13C HSQC (CT-28 ms) aliphatic' '2D 1H-13C HSQC (CT-27 ms) aliphatic' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HR8578D _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 1 3 MET HB2 H 1.809 0.030 1 2 1 3 MET HB3 H 1.809 0.030 1 3 1 3 MET CG C 31.765 0.450 1 4 1 3 MET HG2 H 2.346 0.030 2 5 1 3 MET HG3 H 2.207 0.030 2 6 1 3 MET HE H 2.013 0.030 1 7 1 3 MET CE C 17.217 0.450 1 8 1 3 MET C C 175.152 0.450 1 9 2 4 THR N N 121.282 0.450 1 10 2 4 THR H H 8.319 0.030 1 11 2 4 THR CA C 62.056 0.450 1 12 2 4 THR HA H 4.463 0.030 1 13 2 4 THR CB C 70.955 0.450 1 14 2 4 THR HB H 3.855 0.030 1 15 2 4 THR HG2 H 1.336 0.030 1 16 2 4 THR CG2 C 21.315 0.450 1 17 2 4 THR C C 173.255 0.450 1 18 3 5 ARG N N 127.535 0.450 1 19 3 5 ARG H H 8.958 0.030 1 20 3 5 ARG CA C 55.850 0.450 1 21 3 5 ARG HA H 5.083 0.030 1 22 3 5 ARG CB C 30.776 0.450 1 23 3 5 ARG HB2 H 1.891 0.030 2 24 3 5 ARG HB3 H 1.817 0.030 2 25 3 5 ARG CG C 28.444 0.450 1 26 3 5 ARG HG2 H 1.738 0.030 2 27 3 5 ARG HG3 H 1.641 0.030 2 28 3 5 ARG CD C 43.126 0.450 1 29 3 5 ARG HD2 H 3.249 0.030 1 30 3 5 ARG HD3 H 3.249 0.030 1 31 3 5 ARG C C 175.694 0.450 1 32 4 6 VAL N N 125.495 0.450 1 33 4 6 VAL H H 8.812 0.030 1 34 4 6 VAL CA C 61.473 0.450 1 35 4 6 VAL HA H 4.332 0.030 1 36 4 6 VAL CB C 35.854 0.450 1 37 4 6 VAL HB H 1.882 0.030 1 38 4 6 VAL HG1 H 0.884 0.030 1 39 4 6 VAL HG2 H 1.061 0.030 1 40 4 6 VAL CG1 C 20.705 0.450 1 41 4 6 VAL CG2 C 21.384 0.450 1 42 4 6 VAL C C 173.365 0.450 1 43 5 7 ARG N N 127.554 0.450 1 44 5 7 ARG H H 8.712 0.030 1 45 5 7 ARG CA C 54.373 0.450 1 46 5 7 ARG HA H 5.175 0.030 1 47 5 7 ARG CB C 31.679 0.450 1 48 5 7 ARG HB2 H 1.677 0.030 2 49 5 7 ARG HB3 H 1.776 0.030 2 50 5 7 ARG CG C 26.937 0.450 1 51 5 7 ARG HG2 H 1.506 0.030 1 52 5 7 ARG HG3 H 1.506 0.030 1 53 5 7 ARG CD C 43.311 0.450 1 54 5 7 ARG HD2 H 3.128 0.030 1 55 5 7 ARG HD3 H 3.128 0.030 1 56 5 7 ARG C C 175.694 0.450 1 57 6 8 SER N N 120.281 0.450 1 58 6 8 SER H H 8.669 0.030 1 59 6 8 SER CA C 56.428 0.450 1 60 6 8 SER HA H 4.762 0.030 1 61 6 8 SER CB C 65.450 0.450 1 62 6 8 SER HB2 H 3.440 0.030 2 63 6 8 SER HB3 H 3.487 0.030 2 64 6 8 SER C C 173.592 0.450 1 65 7 9 THR N N 118.044 0.450 1 66 7 9 THR H H 8.286 0.030 1 67 7 9 THR CA C 59.436 0.450 1 68 7 9 THR HA H 4.847 0.030 1 69 7 9 THR CB C 69.938 0.450 1 70 7 9 THR HB H 4.110 0.030 1 71 7 9 THR HG2 H 1.259 0.030 1 72 7 9 THR CG2 C 21.529 0.450 1 73 7 9 THR C C 172.748 0.450 1 74 8 10 PRO CD C 50.933 0.450 1 75 8 10 PRO CA C 63.484 0.450 1 76 8 10 PRO HA H 4.060 0.030 1 77 8 10 PRO CB C 30.986 0.450 1 78 8 10 PRO HB2 H 2.213 0.030 2 79 8 10 PRO HB3 H 1.939 0.030 2 80 8 10 PRO CG C 27.888 0.450 1 81 8 10 PRO HG2 H 2.137 0.030 2 82 8 10 PRO HG3 H 1.707 0.030 2 83 8 10 PRO HD2 H 3.639 0.030 2 84 8 10 PRO HD3 H 3.608 0.030 2 85 8 10 PRO C C 177.966 0.450 1 86 9 11 GLY N N 114.800 0.450 1 87 9 11 GLY H H 9.824 0.030 1 88 9 11 GLY CA C 45.147 0.450 1 89 9 11 GLY HA2 H 4.347 0.030 2 90 9 11 GLY HA3 H 3.467 0.030 2 91 9 11 GLY C C 174.870 0.450 1 92 10 12 GLY N N 109.721 0.450 1 93 10 12 GLY H H 8.172 0.030 1 94 10 12 GLY CA C 43.913 0.450 1 95 10 12 GLY HA2 H 4.284 0.030 2 96 10 12 GLY HA3 H 3.644 0.030 2 97 10 12 GLY C C 171.924 0.450 1 98 11 13 ASP N N 119.275 0.450 1 99 11 13 ASP H H 8.442 0.030 1 100 11 13 ASP CA C 53.404 0.450 1 101 11 13 ASP HA H 5.316 0.030 1 102 11 13 ASP CB C 41.309 0.450 1 103 11 13 ASP HB2 H 2.464 0.030 1 104 11 13 ASP HB3 H 2.464 0.030 1 105 11 13 ASP C C 176.185 0.450 1 106 12 14 LEU N N 125.431 0.450 1 107 12 14 LEU H H 8.889 0.030 1 108 12 14 LEU CA C 53.697 0.450 1 109 12 14 LEU HA H 4.426 0.030 1 110 12 14 LEU CB C 44.170 0.450 1 111 12 14 LEU HB2 H 1.442 0.030 2 112 12 14 LEU HB3 H 1.216 0.030 2 113 12 14 LEU CG C 26.986 0.450 1 114 12 14 LEU HG H 1.167 0.030 1 115 12 14 LEU HD1 H 0.570 0.030 1 116 12 14 LEU HD2 H 0.447 0.030 1 117 12 14 LEU CD1 C 24.327 0.450 1 118 12 14 LEU CD2 C 25.080 0.450 1 119 12 14 LEU C C 174.934 0.450 1 120 13 15 GLU N N 126.203 0.450 1 121 13 15 GLU H H 8.469 0.030 1 122 13 15 GLU CA C 55.168 0.450 1 123 13 15 GLU HA H 4.901 0.030 1 124 13 15 GLU CB C 32.489 0.450 1 125 13 15 GLU HB2 H 1.825 0.030 2 126 13 15 GLU HB3 H 1.667 0.030 2 127 13 15 GLU CG C 37.431 0.450 1 128 13 15 GLU HG2 H 1.822 0.030 2 129 13 15 GLU HG3 H 1.753 0.030 2 130 13 15 GLU C C 173.555 0.450 1 131 14 16 LEU N N 127.480 0.450 1 132 14 16 LEU H H 9.082 0.030 1 133 14 16 LEU CA C 52.900 0.450 1 134 14 16 LEU HA H 4.222 0.030 1 135 14 16 LEU CB C 40.861 0.450 1 136 14 16 LEU HB2 H 1.390 0.030 2 137 14 16 LEU HB3 H -0.155 0.030 2 138 14 16 LEU CG C 25.591 0.450 1 139 14 16 LEU HG H 0.903 0.030 1 140 14 16 LEU HD1 H 0.028 0.030 1 141 14 16 LEU HD2 H 0.246 0.030 1 142 14 16 LEU CD1 C 25.293 0.450 1 143 14 16 LEU CD2 C 22.514 0.450 1 144 14 16 LEU C C 174.221 0.450 1 145 15 17 VAL N N 122.038 0.450 1 146 15 17 VAL H H 8.105 0.030 1 147 15 17 VAL CA C 61.468 0.450 1 148 15 17 VAL HA H 4.761 0.030 1 149 15 17 VAL CB C 33.749 0.450 1 150 15 17 VAL HB H 1.962 0.030 1 151 15 17 VAL HG1 H 0.715 0.030 1 152 15 17 VAL HG2 H 0.855 0.030 1 153 15 17 VAL CG1 C 21.008 0.450 1 154 15 17 VAL CG2 C 21.197 0.450 1 155 15 17 VAL C C 175.330 0.450 1 156 16 18 VAL N N 127.741 0.450 1 157 16 18 VAL H H 9.335 0.030 1 158 16 18 VAL CA C 61.020 0.450 1 159 16 18 VAL HA H 4.285 0.030 1 160 16 18 VAL CB C 35.604 0.450 1 161 16 18 VAL HB H 2.082 0.030 1 162 16 18 VAL HG1 H 0.848 0.030 1 163 16 18 VAL HG2 H 1.115 0.030 1 164 16 18 VAL CG1 C 21.098 0.450 1 165 16 18 VAL CG2 C 22.750 0.450 1 166 16 18 VAL C C 173.555 0.450 1 167 17 19 HIS N N 126.695 0.450 1 168 17 19 HIS H H 8.710 0.030 1 169 17 19 HIS CA C 55.225 0.450 1 170 17 19 HIS HA H 5.023 0.030 1 171 17 19 HIS CB C 30.418 0.450 1 172 17 19 HIS HB2 H 3.013 0.030 2 173 17 19 HIS HB3 H 2.929 0.030 2 174 17 19 HIS CD2 C 119.418 0.450 1 175 17 19 HIS CE1 C 138.053 0.450 1 176 17 19 HIS HD2 H 6.889 0.030 1 177 17 19 HIS HE1 H 7.646 0.030 1 178 17 19 HIS C C 175.710 0.450 1 179 18 20 LEU N N 124.981 0.450 1 180 18 20 LEU H H 8.941 0.030 1 181 18 20 LEU CA C 54.255 0.450 1 182 18 20 LEU HA H 4.352 0.030 1 183 18 20 LEU CB C 42.688 0.450 1 184 18 20 LEU HB2 H 1.797 0.030 2 185 18 20 LEU HB3 H 1.551 0.030 2 186 18 20 LEU CG C 26.751 0.450 1 187 18 20 LEU HG H 1.689 0.030 1 188 18 20 LEU HD1 H 0.873 0.030 1 189 18 20 LEU HD2 H 0.671 0.030 1 190 18 20 LEU CD1 C 26.325 0.450 1 191 18 20 LEU CD2 C 22.440 0.450 1 192 18 20 LEU C C 177.080 0.450 1 193 19 21 SER N N 116.939 0.450 1 194 19 21 SER H H 9.140 0.030 1 195 19 21 SER CA C 58.413 0.450 1 196 19 21 SER HA H 4.481 0.030 1 197 19 21 SER CB C 63.858 0.450 1 198 19 21 SER HB2 H 3.881 0.030 1 199 19 21 SER HB3 H 3.881 0.030 1 200 19 21 SER C C 174.622 0.450 1 201 20 22 GLY N N 110.173 0.450 1 202 20 22 GLY H H 8.029 0.030 1 203 20 22 GLY CA C 44.193 0.450 1 204 20 22 GLY HA2 H 4.200 0.030 2 205 20 22 GLY HA3 H 3.993 0.030 2 206 20 22 GLY C C 171.555 0.450 1 207 21 23 PRO CD C 49.323 0.450 1 208 21 23 PRO CA C 62.861 0.450 1 209 21 23 PRO HA H 4.294 0.030 1 210 21 23 PRO CB C 32.105 0.450 1 211 21 23 PRO HB2 H 2.083 0.030 2 212 21 23 PRO HB3 H 2.001 0.030 2 213 21 23 PRO CG C 26.707 0.450 1 214 21 23 PRO HG2 H 1.990 0.030 1 215 21 23 PRO HG3 H 1.990 0.030 1 216 21 23 PRO HD2 H 3.537 0.030 2 217 21 23 PRO HD3 H 3.606 0.030 2 218 21 23 PRO C C 176.613 0.450 1 219 22 24 GLY N N 109.172 0.450 1 220 22 24 GLY H H 8.203 0.030 1 221 22 24 GLY CA C 45.279 0.450 1 222 22 24 GLY HA2 H 4.014 0.030 2 223 22 24 GLY HA3 H 3.775 0.030 2 224 22 24 GLY C C 173.079 0.450 1 225 23 25 GLY N N 108.061 0.450 1 226 23 25 GLY H H 8.001 0.030 1 227 23 25 GLY CA C 43.490 0.450 1 228 23 25 GLY HA2 H 3.948 0.030 1 229 23 25 GLY C C 171.106 0.450 1 230 24 26 PRO CD C 50.477 0.450 1 231 24 26 PRO CA C 62.105 0.450 1 232 24 26 PRO HA H 4.574 0.030 1 233 24 26 PRO CB C 34.842 0.450 1 234 24 26 PRO HB2 H 2.419 0.030 2 235 24 26 PRO HB3 H 1.881 0.030 2 236 24 26 PRO CG C 24.706 0.450 1 237 24 26 PRO HG2 H 1.921 0.030 1 238 24 26 PRO HG3 H 1.921 0.030 1 239 24 26 PRO HD2 H 3.590 0.030 2 240 24 26 PRO HD3 H 3.511 0.030 2 241 24 26 PRO C C 175.331 0.450 1 242 25 27 VAL N N 121.565 0.450 1 243 25 27 VAL H H 8.579 0.030 1 244 25 27 VAL CA C 61.384 0.450 1 245 25 27 VAL HA H 4.663 0.030 1 246 25 27 VAL CB C 32.971 0.450 1 247 25 27 VAL HB H 1.808 0.030 1 248 25 27 VAL HG1 H 0.571 0.030 1 249 25 27 VAL HG2 H 0.813 0.030 1 250 25 27 VAL CG1 C 21.633 0.450 1 251 25 27 VAL CG2 C 21.236 0.450 1 252 25 27 VAL C C 175.742 0.450 1 253 26 28 ARG N N 127.908 0.450 1 254 26 28 ARG H H 8.857 0.030 1 255 26 28 ARG CA C 54.861 0.450 1 256 26 28 ARG HA H 4.582 0.030 1 257 26 28 ARG CB C 34.589 0.450 1 258 26 28 ARG HB2 H 1.924 0.030 2 259 26 28 ARG HB3 H 1.435 0.030 2 260 26 28 ARG CG C 28.018 0.450 1 261 26 28 ARG HG2 H 1.526 0.030 1 262 26 28 ARG HG3 H 1.526 0.030 1 263 26 28 ARG CD C 43.475 0.450 1 264 26 28 ARG HD2 H 3.204 0.030 1 265 26 28 ARG HD3 H 3.204 0.030 1 266 26 28 ARG C C 173.187 0.450 1 267 27 29 TRP N N 121.602 0.450 1 268 27 29 TRP H H 8.860 0.030 1 269 27 29 TRP CA C 55.504 0.450 1 270 27 29 TRP HA H 5.986 0.030 1 271 27 29 TRP CB C 32.584 0.450 1 272 27 29 TRP HB2 H 3.071 0.030 2 273 27 29 TRP HB3 H 2.834 0.030 2 274 27 29 TRP CD1 C 127.194 0.450 1 275 27 29 TRP CE3 C 120.314 0.450 1 276 27 29 TRP NE1 N 129.046 0.450 1 277 27 29 TRP HD1 H 7.097 0.030 1 278 27 29 TRP HE3 H 7.428 0.030 1 279 27 29 TRP CZ3 C 120.850 0.450 1 280 27 29 TRP CZ2 C 114.673 0.450 1 281 27 29 TRP HE1 H 10.302 0.030 1 282 27 29 TRP HZ3 H 6.700 0.030 1 283 27 29 TRP CH2 C 124.608 0.450 1 284 27 29 TRP HZ2 H 6.993 0.030 1 285 27 29 TRP HH2 H 6.670 0.030 1 286 27 29 TRP C C 175.932 0.450 1 287 28 30 TYR N N 118.451 0.450 1 288 28 30 TYR H H 9.605 0.030 1 289 28 30 TYR CA C 55.924 0.450 1 290 28 30 TYR HA H 5.332 0.030 1 291 28 30 TYR CB C 43.194 0.450 1 292 28 30 TYR HB2 H 2.932 0.030 1 293 28 30 TYR HB3 H 2.478 0.030 1 294 28 30 TYR CD1 C 133.001 0.450 1 295 28 30 TYR HD1 H 6.782 0.030 1 296 28 30 TYR CE1 C 118.041 0.450 1 297 28 30 TYR HE1 H 6.735 0.030 1 298 28 30 TYR HE2 H 6.735 0.030 1 299 28 30 TYR HD2 H 6.782 0.030 1 300 28 30 TYR C C 175.108 0.450 1 301 29 31 LYS N N 120.638 0.450 1 302 29 31 LYS H H 9.055 0.030 1 303 29 31 LYS CA C 54.919 0.450 1 304 29 31 LYS HA H 4.790 0.030 1 305 29 31 LYS CB C 35.345 0.450 1 306 29 31 LYS HB2 H 1.271 0.030 1 307 29 31 LYS HB3 H 1.600 0.030 1 308 29 31 LYS CG C 25.262 0.450 1 309 29 31 LYS HG2 H 0.684 0.030 2 310 29 31 LYS HG3 H 0.150 0.030 2 311 29 31 LYS CD C 28.809 0.450 1 312 29 31 LYS HD2 H 1.352 0.030 2 313 29 31 LYS HD3 H 1.246 0.030 2 314 29 31 LYS CE C 43.439 0.450 1 315 29 31 LYS HE2 H 3.021 0.030 2 316 29 31 LYS HE3 H 2.408 0.030 2 317 29 31 LYS C C 176.565 0.450 1 318 30 32 ASP N N 131.009 0.450 1 319 30 32 ASP H H 10.006 0.030 1 320 30 32 ASP CA C 55.846 0.450 1 321 30 32 ASP HA H 4.446 0.030 1 322 30 32 ASP CB C 40.289 0.450 1 323 30 32 ASP HB2 H 2.885 0.030 2 324 30 32 ASP HB3 H 2.694 0.030 2 325 30 32 ASP C C 176.344 0.450 1 326 31 33 GLY N N 102.658 0.450 1 327 31 33 GLY H H 8.903 0.030 1 328 31 33 GLY CA C 45.127 0.450 1 329 31 33 GLY HA2 H 4.225 0.030 2 330 31 33 GLY HA3 H 3.532 0.030 2 331 31 33 GLY C C 173.809 0.450 1 332 32 34 GLU N N 121.796 0.450 1 333 32 34 GLU H H 8.152 0.030 1 334 32 34 GLU CA C 54.496 0.450 1 335 32 34 GLU HA H 4.742 0.030 1 336 32 34 GLU CB C 31.161 0.450 1 337 32 34 GLU HB2 H 2.153 0.030 2 338 32 34 GLU HB3 H 2.039 0.030 2 339 32 34 GLU CG C 35.745 0.450 1 340 32 34 GLU HG2 H 2.211 0.030 2 341 32 34 GLU HG3 H 2.341 0.030 2 342 32 34 GLU C C 175.789 0.450 1 343 33 35 ARG N N 126.589 0.450 1 344 33 35 ARG H H 8.928 0.030 1 345 33 35 ARG CA C 56.344 0.450 1 346 33 35 ARG HA H 3.927 0.030 1 347 33 35 ARG CB C 29.803 0.450 1 348 33 35 ARG HB2 H 1.695 0.030 1 349 33 35 ARG HB3 H 1.798 0.030 1 350 33 35 ARG CG C 26.480 0.450 1 351 33 35 ARG HG2 H 1.648 0.030 2 352 33 35 ARG HG3 H 1.363 0.030 2 353 33 35 ARG CD C 42.590 0.450 1 354 33 35 ARG HD2 H 2.926 0.030 1 355 33 35 ARG HD3 H 2.926 0.030 1 356 33 35 ARG C C 176.296 0.450 1 357 34 36 LEU N N 127.490 0.450 1 358 34 36 LEU H H 8.668 0.030 1 359 34 36 LEU CA C 53.656 0.450 1 360 34 36 LEU HA H 4.597 0.030 1 361 34 36 LEU CB C 44.501 0.450 1 362 34 36 LEU HB2 H 1.553 0.030 2 363 34 36 LEU HB3 H 1.278 0.030 2 364 34 36 LEU CG C 26.651 0.450 1 365 34 36 LEU HG H 0.891 0.030 1 366 34 36 LEU HD1 H 0.592 0.030 1 367 34 36 LEU HD2 H 0.902 0.030 1 368 34 36 LEU CD1 C 21.942 0.450 1 369 34 36 LEU CD2 C 23.036 0.450 1 370 34 36 LEU C C 175.361 0.450 1 371 35 37 ALA N N 124.016 0.450 1 372 35 37 ALA H H 8.177 0.030 1 373 35 37 ALA CA C 50.039 0.450 1 374 35 37 ALA HA H 4.549 0.030 1 375 35 37 ALA HB H 1.315 0.030 1 376 35 37 ALA CB C 21.822 0.450 1 377 35 37 ALA C C 175.757 0.450 1 378 36 38 SER N N 114.574 0.450 1 379 36 38 SER H H 8.444 0.030 1 380 36 38 SER CA C 57.610 0.450 1 381 36 38 SER HA H 4.440 0.030 1 382 36 38 SER CB C 62.056 0.450 1 383 36 38 SER HB2 H 4.148 0.030 2 384 36 38 SER HB3 H 3.663 0.030 2 385 36 38 SER C C 174.005 0.450 1 386 37 39 GLN N N 126.057 0.450 1 387 37 39 GLN H H 8.477 0.030 1 388 37 39 GLN CA C 55.433 0.450 1 389 37 39 GLN HA H 4.452 0.030 1 390 37 39 GLN CB C 29.970 0.450 1 391 37 39 GLN HB2 H 2.116 0.030 2 392 37 39 GLN HB3 H 2.051 0.030 2 393 37 39 GLN CG C 32.857 0.450 1 394 37 39 GLN HG2 H 2.264 0.030 1 395 37 39 GLN HG3 H 2.264 0.030 1 396 37 39 GLN NE2 N 111.094 0.450 1 397 37 39 GLN HE21 H 7.755 0.030 2 398 37 39 GLN HE22 H 6.844 0.030 2 399 37 39 GLN C C 175.599 0.450 1 400 39 41 ARG CA C 57.143 0.450 1 401 39 41 ARG HA H 4.228 0.030 1 402 39 41 ARG CB C 30.504 0.450 1 403 39 41 ARG HB2 H 2.049 0.030 2 404 39 41 ARG HB3 H 1.961 0.030 2 405 39 41 ARG CG C 28.387 0.450 1 406 39 41 ARG HG2 H 1.644 0.030 1 407 39 41 ARG HG3 H 1.644 0.030 1 408 39 41 ARG CD C 42.802 0.450 1 409 39 41 ARG HD2 H 3.295 0.030 1 410 39 41 ARG HD3 H 3.295 0.030 1 411 39 41 ARG NE N 82.155 0.450 1 412 39 41 ARG HE H 7.173 0.030 1 413 39 41 ARG C C 174.776 0.450 1 414 40 42 VAL N N 119.931 0.450 1 415 40 42 VAL H H 7.662 0.030 1 416 40 42 VAL CA C 61.663 0.450 1 417 40 42 VAL HA H 4.602 0.030 1 418 40 42 VAL CB C 32.800 0.450 1 419 40 42 VAL HB H 2.275 0.030 1 420 40 42 VAL HG1 H 0.692 0.030 1 421 40 42 VAL HG2 H 0.979 0.030 1 422 40 42 VAL CG1 C 21.359 0.450 1 423 40 42 VAL CG2 C 21.348 0.450 1 424 40 42 VAL C C 174.854 0.450 1 425 41 43 GLN N N 125.689 0.450 1 426 41 43 GLN H H 8.937 0.030 1 427 41 43 GLN CA C 53.656 0.450 1 428 41 43 GLN HA H 4.570 0.030 1 429 41 43 GLN CB C 31.817 0.450 1 430 41 43 GLN HB2 H 1.884 0.030 2 431 41 43 GLN HB3 H 1.744 0.030 2 432 41 43 GLN CG C 33.526 0.450 1 433 41 43 GLN HG2 H 2.154 0.030 2 434 41 43 GLN HG3 H 2.100 0.030 2 435 41 43 GLN NE2 N 111.968 0.450 1 436 41 43 GLN HE21 H 7.416 0.030 2 437 41 43 GLN HE22 H 6.689 0.030 2 438 41 43 GLN C C 173.952 0.450 1 439 42 44 LEU N N 123.562 0.450 1 440 42 44 LEU H H 8.231 0.030 1 441 42 44 LEU CA C 52.931 0.450 1 442 42 44 LEU HA H 4.984 0.030 1 443 42 44 LEU CB C 42.474 0.450 1 444 42 44 LEU HB2 H 1.613 0.030 2 445 42 44 LEU HB3 H 1.281 0.030 2 446 42 44 LEU CG C 27.322 0.450 1 447 42 44 LEU HG H 1.219 0.030 1 448 42 44 LEU HD1 H 0.686 0.030 1 449 42 44 LEU HD2 H 0.271 0.030 1 450 42 44 LEU CD1 C 24.877 0.450 1 451 42 44 LEU CD2 C 23.570 0.450 1 452 42 44 LEU C C 176.565 0.450 1 453 43 45 GLU N N 124.016 0.450 1 454 43 45 GLU H H 9.309 0.030 1 455 43 45 GLU CA C 54.723 0.450 1 456 43 45 GLU HA H 4.656 0.030 1 457 43 45 GLU CB C 32.841 0.450 1 458 43 45 GLU HB2 H 1.781 0.030 2 459 43 45 GLU HB3 H 1.910 0.030 2 460 43 45 GLU CG C 35.788 0.450 1 461 43 45 GLU HG2 H 2.038 0.030 2 462 43 45 GLU HG3 H 1.966 0.030 2 463 43 45 GLU C C 175.346 0.450 1 464 44 46 GLN N N 125.207 0.450 1 465 44 46 GLN H H 8.822 0.030 1 466 44 46 GLN CA C 54.832 0.450 1 467 44 46 GLN HA H 4.928 0.030 1 468 44 46 GLN CB C 30.726 0.450 1 469 44 46 GLN HB2 H 2.146 0.030 1 470 44 46 GLN HB3 H 2.146 0.030 1 471 44 46 GLN CG C 33.517 0.450 1 472 44 46 GLN HG2 H 2.484 0.030 2 473 44 46 GLN HG3 H 2.390 0.030 2 474 44 46 GLN NE2 N 111.515 0.450 1 475 44 46 GLN HE21 H 7.773 0.030 2 476 44 46 GLN HE22 H 6.920 0.030 2 477 44 46 GLN C C 174.332 0.450 1 478 45 47 ALA N N 130.080 0.450 1 479 45 47 ALA H H 8.603 0.030 1 480 45 47 ALA CA C 50.716 0.450 1 481 45 47 ALA HA H 4.672 0.030 1 482 45 47 ALA HB H 1.264 0.030 1 483 45 47 ALA CB C 18.798 0.450 1 484 45 47 ALA C C 177.056 0.450 1 485 46 48 GLY CA C 46.885 0.450 1 486 46 48 GLY HA2 H 3.997 0.030 2 487 46 48 GLY HA3 H 3.601 0.030 2 488 47 49 ALA CA C 53.068 0.450 1 489 47 49 ALA HA H 4.183 0.030 1 490 47 49 ALA HB H 1.438 0.030 1 491 47 49 ALA CB C 18.714 0.450 1 492 47 49 ALA C C 176.586 0.450 1 493 48 50 ARG N N 119.282 0.450 1 494 48 50 ARG H H 7.725 0.030 1 495 48 50 ARG CA C 55.672 0.450 1 496 48 50 ARG HA H 4.635 0.030 1 497 48 50 ARG CB C 31.413 0.450 1 498 48 50 ARG HB2 H 1.864 0.030 2 499 48 50 ARG HB3 H 1.627 0.030 2 500 48 50 ARG CG C 28.016 0.450 1 501 48 50 ARG HG2 H 1.151 0.030 1 502 48 50 ARG HG3 H 1.151 0.030 1 503 48 50 ARG CD C 43.512 0.450 1 504 48 50 ARG HD2 H 3.133 0.030 1 505 48 50 ARG HD3 H 3.133 0.030 1 506 48 50 ARG C C 174.514 0.450 1 507 49 51 GLN N N 125.499 0.450 1 508 49 51 GLN H H 9.086 0.030 1 509 49 51 GLN CA C 53.404 0.450 1 510 49 51 GLN HA H 4.961 0.030 1 511 49 51 GLN CB C 30.133 0.450 1 512 49 51 GLN HB2 H 2.554 0.030 2 513 49 51 GLN HB3 H 2.046 0.030 2 514 49 51 GLN CG C 33.144 0.450 1 515 49 51 GLN HG2 H 2.355 0.030 2 516 49 51 GLN HG3 H 2.103 0.030 2 517 49 51 GLN NE2 N 112.261 0.450 1 518 49 51 GLN HE21 H 6.818 0.030 2 519 49 51 GLN HE22 H 6.649 0.030 2 520 49 51 GLN C C 174.427 0.450 1 521 50 52 VAL N N 121.957 0.450 1 522 50 52 VAL H H 8.688 0.030 1 523 50 52 VAL CA C 60.314 0.450 1 524 50 52 VAL HA H 5.185 0.030 1 525 50 52 VAL CB C 36.154 0.450 1 526 50 52 VAL HB H 1.785 0.030 1 527 50 52 VAL HG1 H 0.644 0.030 1 528 50 52 VAL HG2 H 0.799 0.030 1 529 50 52 VAL CG1 C 21.411 0.450 1 530 50 52 VAL CG2 C 21.493 0.450 1 531 50 52 VAL C C 173.714 0.450 1 532 51 53 LEU N N 129.580 0.450 1 533 51 53 LEU H H 8.380 0.030 1 534 51 53 LEU CA C 53.536 0.450 1 535 51 53 LEU HA H 4.389 0.030 1 536 51 53 LEU CB C 42.056 0.450 1 537 51 53 LEU HB2 H 0.295 0.030 2 538 51 53 LEU HB3 H -0.762 0.030 2 539 51 53 LEU CG C 27.342 0.450 1 540 51 53 LEU HG H 0.164 0.030 1 541 51 53 LEU HD1 H 0.758 0.030 1 542 51 53 LEU HD2 H 0.146 0.030 1 543 51 53 LEU CD1 C 26.874 0.450 1 544 51 53 LEU CD2 C 24.909 0.450 1 545 51 53 LEU C C 174.427 0.450 1 546 52 54 ARG N N 125.706 0.450 1 547 52 54 ARG H H 8.956 0.030 1 548 52 54 ARG CA C 53.992 0.450 1 549 52 54 ARG HA H 5.255 0.030 1 550 52 54 ARG CB C 33.497 0.450 1 551 52 54 ARG HB2 H 1.587 0.030 2 552 52 54 ARG HB3 H 1.421 0.030 2 553 52 54 ARG CG C 28.901 0.450 1 554 52 54 ARG HG2 H 1.388 0.030 2 555 52 54 ARG HG3 H 1.238 0.030 2 556 52 54 ARG CD C 42.819 0.450 1 557 52 54 ARG HD2 H 3.027 0.030 1 558 52 54 ARG HD3 H 3.027 0.030 1 559 52 54 ARG NE N 84.811 0.450 1 560 52 54 ARG HE H 7.543 0.030 1 561 52 54 ARG C C 174.981 0.450 1 562 53 55 VAL N N 123.212 0.450 1 563 53 55 VAL H H 8.511 0.030 1 564 53 55 VAL CA C 61.092 0.450 1 565 53 55 VAL HA H 4.619 0.030 1 566 53 55 VAL CB C 34.527 0.450 1 567 53 55 VAL HB H 1.725 0.030 1 568 53 55 VAL HG1 H 0.665 0.030 1 569 53 55 VAL HG2 H 0.742 0.030 1 570 53 55 VAL CG1 C 20.728 0.450 1 571 53 55 VAL CG2 C 20.779 0.450 1 572 53 55 VAL C C 175.124 0.450 1 573 54 56 GLN N N 126.653 0.450 1 574 54 56 GLN H H 8.509 0.030 1 575 54 56 GLN CA C 55.022 0.450 1 576 54 56 GLN HA H 4.518 0.030 1 577 54 56 GLN CB C 29.749 0.450 1 578 54 56 GLN HB2 H 1.891 0.030 2 579 54 56 GLN HB3 H 1.961 0.030 2 580 54 56 GLN CG C 34.212 0.450 1 581 54 56 GLN HG2 H 2.313 0.030 2 582 54 56 GLN HG3 H 2.141 0.030 2 583 54 56 GLN NE2 N 111.713 0.450 1 584 54 56 GLN HE21 H 7.533 0.030 2 585 54 56 GLN HE22 H 6.696 0.030 2 586 54 56 GLN C C 176.296 0.450 1 587 55 57 GLY N N 114.559 0.450 1 588 55 57 GLY H H 8.420 0.030 1 589 55 57 GLY CA C 47.319 0.450 1 590 55 57 GLY HA2 H 3.654 0.030 2 591 55 57 GLY HA3 H 3.478 0.030 2 592 55 57 GLY C C 174.585 0.450 1 593 56 58 ALA N N 122.793 0.450 1 594 56 58 ALA H H 8.977 0.030 1 595 56 58 ALA CA C 53.051 0.450 1 596 56 58 ALA HA H 4.088 0.030 1 597 56 58 ALA HB H 1.168 0.030 1 598 56 58 ALA CB C 18.051 0.450 1 599 56 58 ALA C C 177.120 0.450 1 600 57 59 ARG N N 122.118 0.450 1 601 57 59 ARG H H 9.709 0.030 1 602 57 59 ARG CA C 53.236 0.450 1 603 57 59 ARG HA H 4.751 0.030 1 604 57 59 ARG CB C 33.526 0.450 1 605 57 59 ARG HB2 H 2.000 0.030 2 606 57 59 ARG HB3 H 1.772 0.030 2 607 57 59 ARG CG C 25.603 0.450 1 608 57 59 ARG HG2 H 1.724 0.030 1 609 57 59 ARG HG3 H 1.724 0.030 1 610 57 59 ARG CD C 43.594 0.450 1 611 57 59 ARG HD2 H 3.124 0.030 1 612 57 59 ARG HD3 H 3.124 0.030 1 613 57 59 ARG C C 177.231 0.450 1 614 59 61 GLY CA C 45.899 0.450 1 615 59 61 GLY HA2 H 4.077 0.030 2 616 59 61 GLY HA3 H 3.829 0.030 2 617 59 61 GLY C C 174.202 0.450 1 618 60 62 ASP N N 116.489 0.450 1 619 60 62 ASP H H 8.300 0.030 1 620 60 62 ASP CA C 54.854 0.450 1 621 60 62 ASP HA H 4.642 0.030 1 622 60 62 ASP CB C 41.130 0.450 1 623 60 62 ASP HB2 H 2.831 0.030 2 624 60 62 ASP HB3 H 2.574 0.030 2 625 60 62 ASP C C 176.692 0.450 1 626 61 63 ALA N N 122.793 0.450 1 627 61 63 ALA H H 7.551 0.030 1 628 61 63 ALA CA C 52.732 0.450 1 629 61 63 ALA HA H 4.105 0.030 1 630 61 63 ALA HB H 1.675 0.030 1 631 61 63 ALA CB C 19.806 0.450 1 632 61 63 ALA C C 176.581 0.450 1 633 62 64 GLY N N 108.029 0.450 1 634 62 64 GLY H H 8.720 0.030 1 635 62 64 GLY CA C 44.826 0.450 1 636 62 64 GLY HA2 H 4.734 0.030 2 637 62 64 GLY HA3 H 3.972 0.030 2 638 62 64 GLY C C 171.274 0.450 1 639 63 65 GLU N N 122.343 0.450 1 640 63 65 GLU H H 9.038 0.030 1 641 63 65 GLU CA C 55.309 0.450 1 642 63 65 GLU HA H 5.134 0.030 1 643 63 65 GLU CB C 31.183 0.450 1 644 63 65 GLU HB2 H 2.090 0.030 1 645 63 65 GLU HB3 H 1.967 0.030 1 646 63 65 GLU CG C 37.582 0.450 1 647 63 65 GLU HG2 H 2.194 0.030 2 648 63 65 GLU HG3 H 1.910 0.030 2 649 63 65 GLU C C 175.900 0.450 1 650 64 66 TYR N N 128.776 0.450 1 651 64 66 TYR H H 9.984 0.030 1 652 64 66 TYR CA C 56.596 0.450 1 653 64 66 TYR HA H 5.720 0.030 1 654 64 66 TYR CB C 40.857 0.450 1 655 64 66 TYR HB2 H 3.359 0.030 2 656 64 66 TYR HB3 H 2.842 0.030 2 657 64 66 TYR CD1 C 133.521 0.450 1 658 64 66 TYR HD1 H 7.037 0.030 1 659 64 66 TYR CE1 C 116.101 0.450 1 660 64 66 TYR HE1 H 6.558 0.030 1 661 64 66 TYR HE2 H 6.558 0.030 1 662 64 66 TYR HD2 H 7.037 0.030 1 663 64 66 TYR C C 174.157 0.450 1 664 65 67 LEU N N 125.592 0.450 1 665 65 67 LEU H H 9.385 0.030 1 666 65 67 LEU CA C 53.294 0.450 1 667 65 67 LEU HA H 5.356 0.030 1 668 65 67 LEU CB C 46.296 0.450 1 669 65 67 LEU HB2 H 1.563 0.030 1 670 65 67 LEU HB3 H 1.835 0.030 1 671 65 67 LEU CG C 28.190 0.450 1 672 65 67 LEU HG H 1.358 0.030 1 673 65 67 LEU HD1 H 0.773 0.030 1 674 65 67 LEU HD2 H 0.628 0.030 1 675 65 67 LEU CD1 C 23.336 0.450 1 676 65 67 LEU CD2 C 25.857 0.450 1 677 65 67 LEU C C 174.617 0.450 1 678 66 68 CYS N N 127.135 0.450 1 679 66 68 CYS H H 9.155 0.030 1 680 66 68 CYS CA C 57.828 0.450 1 681 66 68 CYS HA H 3.994 0.030 1 682 66 68 CYS CB C 26.535 0.450 1 683 66 68 CYS HB2 H 0.842 0.030 2 684 66 68 CYS HB3 H 2.110 0.030 2 685 66 68 CYS C C 172.383 0.450 1 686 67 69 ASP N N 129.549 0.450 1 687 67 69 ASP H H 9.222 0.030 1 688 67 69 ASP CA C 53.459 0.450 1 689 67 69 ASP HA H 4.898 0.030 1 690 67 69 ASP CB C 43.118 0.450 1 691 67 69 ASP HB2 H 3.037 0.030 1 692 67 69 ASP HB3 H 2.329 0.030 1 693 67 69 ASP C C 173.725 0.450 1 694 68 70 ALA N N 129.027 0.450 1 695 68 70 ALA H H 7.968 0.030 1 696 68 70 ALA CA C 49.404 0.450 1 697 68 70 ALA HA H 5.054 0.030 1 698 68 70 ALA HB H 1.404 0.030 1 699 68 70 ALA CB C 21.312 0.450 1 700 68 70 ALA C C 175.108 0.450 1 701 69 71 PRO CD C 49.899 0.450 1 702 69 71 PRO CA C 65.296 0.450 1 703 69 71 PRO HA H 4.181 0.030 1 704 69 71 PRO CB C 31.406 0.450 1 705 69 71 PRO HB2 H 2.275 0.030 2 706 69 71 PRO HB3 H 1.849 0.030 2 707 69 71 PRO CG C 28.202 0.450 1 708 69 71 PRO HG2 H 1.998 0.030 2 709 69 71 PRO HG3 H 1.980 0.030 2 710 69 71 PRO HD2 H 3.812 0.030 2 711 69 71 PRO HD3 H 3.381 0.030 2 712 69 71 PRO C C 177.654 0.450 1 713 70 72 GLN N N 115.127 0.450 1 714 70 72 GLN H H 8.859 0.030 1 715 70 72 GLN CA C 55.894 0.450 1 716 70 72 GLN HA H 4.231 0.030 1 717 70 72 GLN CB C 28.802 0.450 1 718 70 72 GLN HB2 H 2.035 0.030 2 719 70 72 GLN HB3 H 2.284 0.030 2 720 70 72 GLN CG C 34.254 0.450 1 721 70 72 GLN HG2 H 2.246 0.030 1 722 70 72 GLN HG3 H 2.246 0.030 1 723 70 72 GLN NE2 N 111.643 0.450 1 724 70 72 GLN HE21 H 7.459 0.030 2 725 70 72 GLN HE22 H 6.798 0.030 2 726 70 72 GLN C C 174.963 0.450 1 727 71 73 ASP N N 118.542 0.450 1 728 71 73 ASP H H 7.545 0.030 1 729 71 73 ASP CA C 53.992 0.450 1 730 71 73 ASP HA H 4.784 0.030 1 731 71 73 ASP CB C 42.978 0.450 1 732 71 73 ASP HB2 H 2.461 0.030 1 733 71 73 ASP HB3 H 2.461 0.030 1 734 71 73 ASP C C 173.295 0.450 1 735 72 74 SER N N 114.819 0.450 1 736 72 74 SER H H 8.137 0.030 1 737 72 74 SER CA C 57.604 0.450 1 738 72 74 SER HA H 5.209 0.030 1 739 72 74 SER CB C 64.697 0.450 1 740 72 74 SER HB2 H 3.912 0.030 2 741 72 74 SER HB3 H 3.776 0.030 2 742 72 74 SER C C 174.281 0.450 1 743 73 75 ARG N N 122.399 0.450 1 744 73 75 ARG H H 8.451 0.030 1 745 73 75 ARG CA C 53.404 0.450 1 746 73 75 ARG HA H 4.696 0.030 1 747 73 75 ARG CB C 33.600 0.450 1 748 73 75 ARG HB2 H 1.543 0.030 1 749 73 75 ARG HB3 H 1.543 0.030 1 750 73 75 ARG CG C 26.555 0.450 1 751 73 75 ARG HG2 H 1.265 0.030 1 752 73 75 ARG HG3 H 1.265 0.030 1 753 73 75 ARG CD C 42.366 0.450 1 754 73 75 ARG HD2 H 3.195 0.030 2 755 73 75 ARG HD3 H 3.025 0.030 2 756 73 75 ARG C C 173.600 0.450 1 757 74 76 ILE N N 122.308 0.450 1 758 74 76 ILE H H 8.265 0.030 1 759 74 76 ILE CA C 59.620 0.450 1 760 74 76 ILE HA H 5.154 0.030 1 761 74 76 ILE CB C 40.889 0.450 1 762 74 76 ILE HB H 1.521 0.030 1 763 74 76 ILE HG2 H 0.886 0.030 1 764 74 76 ILE CG2 C 18.229 0.450 1 765 74 76 ILE CG1 C 28.593 0.450 1 766 74 76 ILE HG12 H 1.483 0.030 2 767 74 76 ILE HG13 H 0.994 0.030 2 768 74 76 ILE HD1 H 0.800 0.030 1 769 74 76 ILE CD1 C 13.682 0.450 1 770 74 76 ILE C C 175.266 0.450 1 771 75 77 PHE N N 126.579 0.450 1 772 75 77 PHE H H 9.931 0.030 1 773 75 77 PHE CA C 55.570 0.450 1 774 75 77 PHE HA H 5.524 0.030 1 775 75 77 PHE CB C 42.186 0.450 1 776 75 77 PHE HB2 H 2.755 0.030 1 777 75 77 PHE HB3 H 3.143 0.030 1 778 75 77 PHE CD1 C 132.901 0.450 1 779 75 77 PHE HD1 H 7.190 0.030 1 780 75 77 PHE CE1 C 130.683 0.450 1 781 75 77 PHE HE1 H 7.258 0.030 1 782 75 77 PHE CZ C 129.814 0.450 1 783 75 77 PHE HZ H 7.278 0.030 1 784 75 77 PHE HE2 H 7.258 0.030 1 785 75 77 PHE HD2 H 7.190 0.030 1 786 75 77 PHE C C 174.671 0.450 1 787 76 78 LEU N N 126.068 0.450 1 788 76 78 LEU H H 9.103 0.030 1 789 76 78 LEU CA C 53.752 0.450 1 790 76 78 LEU HA H 5.124 0.030 1 791 76 78 LEU CB C 41.851 0.450 1 792 76 78 LEU HB2 H 1.707 0.030 1 793 76 78 LEU HB3 H 1.707 0.030 1 794 76 78 LEU CG C 27.252 0.450 1 795 76 78 LEU HG H 1.560 0.030 1 796 76 78 LEU HD1 H 0.929 0.030 1 797 76 78 LEU HD2 H 0.937 0.030 1 798 76 78 LEU CD1 C 27.296 0.450 1 799 76 78 LEU CD2 C 24.190 0.450 1 800 76 78 LEU C C 176.138 0.450 1 801 77 79 VAL N N 129.130 0.450 1 802 77 79 VAL H H 9.408 0.030 1 803 77 79 VAL CA C 61.648 0.450 1 804 77 79 VAL HA H 5.109 0.030 1 805 77 79 VAL CB C 33.846 0.450 1 806 77 79 VAL HB H 2.449 0.030 1 807 77 79 VAL HG1 H 0.738 0.030 1 808 77 79 VAL HG2 H 0.844 0.030 1 809 77 79 VAL CG1 C 21.718 0.450 1 810 77 79 VAL CG2 C 23.078 0.450 1 811 77 79 VAL C C 176.597 0.450 1 812 78 80 SER N N 124.016 0.450 1 813 78 80 SER H H 9.125 0.030 1 814 78 80 SER CA C 56.344 0.450 1 815 78 80 SER HA H 4.908 0.030 1 816 78 80 SER CB C 65.334 0.450 1 817 78 80 SER HB2 H 3.849 0.030 1 818 78 80 SER HB3 H 3.849 0.030 1 819 78 80 SER C C 172.431 0.450 1 820 79 81 VAL N N 124.483 0.450 1 821 79 81 VAL H H 8.578 0.030 1 822 79 81 VAL CA C 61.028 0.450 1 823 79 81 VAL HA H 4.535 0.030 1 824 79 81 VAL CB C 32.741 0.450 1 825 79 81 VAL HB H 1.825 0.030 1 826 79 81 VAL HG1 H 0.404 0.030 1 827 79 81 VAL HG2 H 0.626 0.030 1 828 79 81 VAL CG1 C 19.979 0.450 1 829 79 81 VAL CG2 C 19.427 0.450 1 830 79 81 VAL C C 174.744 0.450 1 831 80 82 GLU N N 124.193 0.450 1 832 80 82 GLU H H 8.320 0.030 1 833 80 82 GLU CA C 54.664 0.450 1 834 80 82 GLU HA H 4.561 0.030 1 835 80 82 GLU CB C 32.237 0.450 1 836 80 82 GLU HB2 H 2.116 0.030 2 837 80 82 GLU HB3 H 1.795 0.030 2 838 80 82 GLU CG C 35.542 0.450 1 839 80 82 GLU HG2 H 2.148 0.030 1 840 80 82 GLU HG3 H 2.148 0.030 1 841 80 82 GLU C C 174.839 0.450 1 842 81 83 GLU N N 123.244 0.450 1 843 81 83 GLU H H 8.656 0.030 1 844 81 83 GLU CA C 54.611 0.450 1 845 81 83 GLU HA H 4.439 0.030 1 846 81 83 GLU CB C 29.046 0.450 1 847 81 83 GLU HB2 H 2.129 0.030 2 848 81 83 GLU HB3 H 1.890 0.030 2 849 81 83 GLU CG C 36.019 0.450 1 850 81 83 GLU HG2 H 2.369 0.030 2 851 81 83 GLU HG3 H 2.325 0.030 2 852 81 83 GLU C C 173.841 0.450 1 853 82 84 PRO CD C 50.264 0.450 1 854 82 84 PRO CA C 64.552 0.450 1 855 82 84 PRO HA H 4.215 0.030 1 856 82 84 PRO CB C 31.641 0.450 1 857 82 84 PRO HB2 H 1.918 0.030 2 858 82 84 PRO HB3 H 1.859 0.030 2 859 82 84 PRO CG C 27.088 0.450 1 860 82 84 PRO HG2 H 2.038 0.030 2 861 82 84 PRO HG3 H 1.964 0.030 2 862 82 84 PRO HD2 H 3.766 0.030 1 863 82 84 PRO HD3 H 3.766 0.030 1 stop_ save_