data_15644 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C chemical shift assignments for Rds3 protein ; _BMRB_accession_number 15644 _BMRB_flat_file_name bmr15644.str _Entry_type original _Submission_date 2008-01-31 _Accession_date 2008-01-31 _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 Loening Nikolaus . . 2 'van Roon' Anne-Marie . . 3 Yang Ji-Chun . . 4 Nagai Kiyoshi . . 5 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 664 "13C chemical shifts" 479 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-07-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the U2 snRNP protein Rds3p reveals a knotted zinc-finger motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18621724 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Roon' Anne-Marie M. . 2 Loening Nikolaus M. . 3 Obayashi Eiji . . 4 Yang Ji-Chun . . 5 Newman Andrew J. . 6 Hernandez Helena . . 7 Nagai Kiyoshi . . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 105 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9621 _Page_last 9626 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rds3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rds3 $Rds3p 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 'ZINC ION_3' $ZN 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_Rds3p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rds3p _Molecular_mass 12353.605 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GGSSRHQFDLIMCLKQPGVQ TGLLCEKCDGKCPICDSYVR PKRKVRVCENCSFGKQAKNC IICNLNVGVNDAFYCWECCR LGKDKDGCPRILNLGSNRLD RHFEKKKKV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 GLY 3 1 SER 4 2 SER 5 3 ARG 6 4 HIS 7 5 GLN 8 6 PHE 9 7 ASP 10 8 LEU 11 9 ILE 12 10 MET 13 11 CYS 14 12 LEU 15 13 LYS 16 14 GLN 17 15 PRO 18 16 GLY 19 17 VAL 20 18 GLN 21 19 THR 22 20 GLY 23 21 LEU 24 22 LEU 25 23 CYS 26 24 GLU 27 25 LYS 28 26 CYS 29 27 ASP 30 28 GLY 31 29 LYS 32 30 CYS 33 31 PRO 34 32 ILE 35 33 CYS 36 34 ASP 37 35 SER 38 36 TYR 39 37 VAL 40 38 ARG 41 39 PRO 42 40 LYS 43 41 ARG 44 42 LYS 45 43 VAL 46 44 ARG 47 45 VAL 48 46 CYS 49 47 GLU 50 48 ASN 51 49 CYS 52 50 SER 53 51 PHE 54 52 GLY 55 53 LYS 56 54 GLN 57 55 ALA 58 56 LYS 59 57 ASN 60 58 CYS 61 59 ILE 62 60 ILE 63 61 CYS 64 62 ASN 65 63 LEU 66 64 ASN 67 65 VAL 68 66 GLY 69 67 VAL 70 68 ASN 71 69 ASP 72 70 ALA 73 71 PHE 74 72 TYR 75 73 CYS 76 74 TRP 77 75 GLU 78 76 CYS 79 77 CYS 80 78 ARG 81 79 LEU 82 80 GLY 83 81 LYS 84 82 ASP 85 83 LYS 86 84 ASP 87 85 GLY 88 86 CYS 89 87 PRO 90 88 ARG 91 89 ILE 92 90 LEU 93 91 ASN 94 92 LEU 95 93 GLY 96 94 SER 97 95 ASN 98 96 ARG 99 97 LEU 100 98 ASP 101 99 ARG 102 100 HIS 103 101 PHE 104 102 GLU 105 103 LYS 106 104 LYS 107 105 LYS 108 106 LYS 109 107 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2K0A "1h, 15n And 13c Chemical Shift Assignments For Rds3 Protein" 100.00 109 100.00 100.00 2.24e-71 DBJ GAA27055 "K7_Rds3p [Saccharomyces cerevisiae Kyokai no. 7]" 97.25 107 100.00 100.00 3.63e-69 EMBL CAY87048 "Rds3p [Saccharomyces cerevisiae EC1118]" 97.25 107 100.00 100.00 3.63e-69 GB AAB68140 "Ypr094wp [Saccharomyces cerevisiae]" 97.25 107 100.00 100.00 3.63e-69 GB AAT93199 "YPR094W [Saccharomyces cerevisiae]" 97.25 107 100.00 100.00 3.63e-69 GB AHY78252 "Rds3p [Saccharomyces cerevisiae YJM993]" 97.25 107 100.00 100.00 3.63e-69 GB AJP42220 "Rds3p [Saccharomyces cerevisiae YJM1078]" 97.25 107 100.00 100.00 3.63e-69 GB AJV91308 "Rds3p [Saccharomyces cerevisiae YJM1460]" 97.25 107 100.00 100.00 3.63e-69 REF NP_015419 "U2 snRNP complex subunit RDS3 [Saccharomyces cerevisiae S288c]" 97.25 107 100.00 100.00 3.63e-69 SP Q06835 "RecName: Full=Pre-mRNA-splicing factor RDS3; AltName: Full=Regulator of drug sensitivity 3" 97.25 107 100.00 100.00 3.63e-69 TPG DAA11509 "TPA: U2 snRNP complex subunit RDS3 [Saccharomyces cerevisiae S288c]" 97.25 107 100.00 100.00 3.63e-69 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:50:37 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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 $Rds3p 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae Rds3 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 _Details $Rds3p 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pRK172 'Protein was expressed as an N-terminal Glutathione-S-transferase fusion protein' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 350 uM '[U-98% 15N]' 'Tris buffer' 20 mM '[U-99% 2H]' 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 700 uM '[U-98% 13C; U-98% 15N]' 'Tris buffer' 20 mM '[U-99% 2H]' 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN_analysis _Saveframe_category software _Name CCPN_analysis _Version 1.0.15 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_DMX600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_DRX500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_15N_T1_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $sample_1 save_ save_2D_15N_T2_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2' _Sample_label $sample_1 save_ save_2D_15N_NOE_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N NOE' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_full_width_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC full width' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_filtered_(15N_coupled_1H_removed_from_F2)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered (15N coupled 1H removed from F2)' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHAHB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHAHB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H[C]CH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H[C]CH-TOCSY' _Sample_label $sample_2 save_ save_3D_[H]CCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [H]CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHB_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HACAHB-COSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB-COSY' _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 'ionic strength' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 300 . 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 TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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' '2D 1H-13C HSQC full width' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY filtered (15N coupled 1H removed from F2)' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HNHAHB' '3D HBHA(CO)NH' '3D H[C]CH-TOCSY' '3D [H]CCH-TOCSY' '3D HNHB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HACAHB-COSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rds3 _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 1 GLY HA2 H 3.819 0.002 1 2 -1 1 GLY HA3 H 3.819 0.002 1 3 -1 1 GLY CA C 44.495 0.026 1 4 0 2 GLY HA2 H 4.070 0.002 1 5 0 2 GLY HA3 H 4.070 0.002 1 6 0 2 GLY CA C 45.724 0.005 1 7 1 3 SER HA H 4.474 0.002 1 8 1 3 SER HB2 H 3.867 0.001 2 9 1 3 SER HB3 H 3.905 0.002 2 10 1 3 SER CA C 59.017 0.023 1 11 1 3 SER CB C 64.192 0.017 1 12 2 4 SER HA H 4.540 0.008 1 13 2 4 SER HB2 H 3.866 0.004 2 14 2 4 SER HB3 H 3.923 0.009 2 15 2 4 SER CA C 58.720 0.112 1 16 2 4 SER CB C 64.364 0.060 1 17 3 5 ARG H H 8.345 0.004 1 18 3 5 ARG HA H 4.267 0.001 1 19 3 5 ARG HB2 H 1.767 0.002 2 20 3 5 ARG HB3 H 1.867 0.001 2 21 3 5 ARG HD2 H 3.165 0.001 1 22 3 5 ARG HD3 H 3.165 0.001 1 23 3 5 ARG HG2 H 1.593 0.001 1 24 3 5 ARG HG3 H 1.593 0.001 1 25 3 5 ARG CA C 56.800 0.011 1 26 3 5 ARG CB C 31.085 0.017 1 27 3 5 ARG CD C 43.744 0.026 1 28 3 5 ARG CG C 27.447 0.010 1 29 3 5 ARG N N 122.270 0.015 1 30 4 6 HIS HA H 4.564 0.001 1 31 4 6 HIS HB2 H 2.978 0.003 2 32 4 6 HIS HB3 H 3.029 0.008 2 33 4 6 HIS HD2 H 6.880 0.005 1 34 4 6 HIS HE1 H 7.797 0.012 1 35 4 6 HIS CA C 56.792 0.058 1 36 4 6 HIS CB C 31.379 0.053 1 37 4 6 HIS CD2 C 120.225 0.040 1 38 4 6 HIS CE1 C 138.779 0.115 1 39 5 7 GLN HA H 4.212 0.001 1 40 5 7 GLN HB2 H 1.862 0.001 2 41 5 7 GLN HB3 H 1.915 0.001 2 42 5 7 GLN HE21 H 6.827 0.006 1 43 5 7 GLN HE22 H 7.494 0.008 1 44 5 7 GLN HG2 H 2.110 0.005 1 45 5 7 GLN HG3 H 2.110 0.005 1 46 5 7 GLN C C 173.244 0.000 1 47 5 7 GLN CA C 56.750 0.034 1 48 5 7 GLN CB C 29.665 0.039 1 49 5 7 GLN CD C 178.000 0.000 1 50 5 7 GLN CG C 34.027 0.029 1 51 5 7 GLN NE2 N 112.171 0.033 1 52 6 8 PHE H H 8.195 0.012 1 53 6 8 PHE HA H 4.691 0.005 1 54 6 8 PHE HB2 H 2.981 0.008 2 55 6 8 PHE HB3 H 3.233 0.008 2 56 6 8 PHE HD1 H 7.238 0.004 1 57 6 8 PHE HD2 H 7.238 0.004 1 58 6 8 PHE HE1 H 7.335 0.007 1 59 6 8 PHE HE2 H 7.335 0.007 1 60 6 8 PHE C C 172.791 0.000 1 61 6 8 PHE CA C 57.744 0.037 1 62 6 8 PHE CB C 40.047 0.057 1 63 6 8 PHE CD1 C 132.168 0.003 1 64 6 8 PHE CD2 C 132.168 0.003 1 65 6 8 PHE CE1 C 132.198 0.108 1 66 6 8 PHE CE2 C 132.198 0.108 1 67 6 8 PHE N N 119.374 0.054 1 68 7 9 ASP H H 8.303 0.004 1 69 7 9 ASP HA H 4.596 0.002 1 70 7 9 ASP HB2 H 2.604 0.005 2 71 7 9 ASP HB3 H 2.640 0.002 2 72 7 9 ASP C C 173.081 0.000 1 73 7 9 ASP CA C 54.814 0.021 1 74 7 9 ASP CB C 41.432 0.047 1 75 7 9 ASP N N 120.228 0.038 1 76 8 10 LEU H H 7.953 0.006 1 77 8 10 LEU HA H 4.565 0.004 1 78 8 10 LEU HB2 H 1.454 0.002 2 79 8 10 LEU HB3 H 1.699 0.004 2 80 8 10 LEU HD1 H 0.834 0.004 2 81 8 10 LEU HD2 H 0.913 0.005 2 82 8 10 LEU HG H 1.642 0.003 1 83 8 10 LEU C C 174.291 0.000 1 84 8 10 LEU CA C 55.217 0.043 1 85 8 10 LEU CB C 43.076 0.028 1 86 8 10 LEU CD1 C 24.068 0.039 2 87 8 10 LEU CD2 C 25.614 0.035 2 88 8 10 LEU CG C 27.229 0.067 1 89 8 10 LEU N N 121.389 0.042 1 90 9 11 ILE H H 8.553 0.008 1 91 9 11 ILE HA H 4.309 0.006 1 92 9 11 ILE HB H 1.761 0.004 1 93 9 11 ILE HD1 H 0.824 0.005 1 94 9 11 ILE HG12 H 1.112 0.002 2 95 9 11 ILE HG13 H 1.471 0.004 2 96 9 11 ILE HG2 H 0.870 0.005 1 97 9 11 ILE C C 172.143 0.000 1 98 9 11 ILE CA C 60.731 0.052 1 99 9 11 ILE CB C 39.990 0.066 1 100 9 11 ILE CD1 C 13.338 0.056 1 101 9 11 ILE CG1 C 27.421 0.037 1 102 9 11 ILE CG2 C 18.152 0.047 1 103 9 11 ILE N N 122.868 0.062 1 104 10 12 MET H H 8.351 0.009 1 105 10 12 MET HA H 4.926 0.004 1 106 10 12 MET HB2 H 1.957 0.013 1 107 10 12 MET HB3 H 1.807 0.012 1 108 10 12 MET HE H 2.129 0.005 1 109 10 12 MET HG2 H 2.438 0.006 2 110 10 12 MET HG3 H 2.548 0.021 2 111 10 12 MET C C 172.794 0.000 1 112 10 12 MET CA C 55.343 0.043 1 113 10 12 MET CB C 35.708 0.088 1 114 10 12 MET CE C 17.807 0.025 1 115 10 12 MET CG C 33.638 0.047 1 116 10 12 MET N N 125.410 0.045 1 117 11 13 CYS H H 8.767 0.008 1 118 11 13 CYS HA H 3.845 0.005 1 119 11 13 CYS HB2 H 2.736 0.008 1 120 11 13 CYS HB3 H 2.865 0.009 1 121 11 13 CYS C C 174.118 0.000 1 122 11 13 CYS CA C 64.038 0.053 1 123 11 13 CYS CB C 30.644 0.052 1 124 11 13 CYS N N 125.735 0.057 1 125 12 14 LEU H H 9.516 0.003 1 126 12 14 LEU HA H 3.743 0.005 1 127 12 14 LEU HB2 H 1.751 0.010 2 128 12 14 LEU HB3 H 2.050 0.005 2 129 12 14 LEU HD1 H 0.618 0.004 2 130 12 14 LEU HD2 H 0.882 0.009 2 131 12 14 LEU HG H 1.299 0.008 1 132 12 14 LEU C C 174.104 0.000 1 133 12 14 LEU CA C 56.735 0.040 1 134 12 14 LEU CB C 38.594 0.089 1 135 12 14 LEU CD1 C 22.141 0.060 2 136 12 14 LEU CD2 C 26.196 0.030 2 137 12 14 LEU CG C 26.705 0.036 1 138 12 14 LEU N N 108.037 0.035 1 139 13 15 LYS H H 8.550 0.003 1 140 13 15 LYS HA H 4.377 0.004 1 141 13 15 LYS HB2 H 2.319 0.003 1 142 13 15 LYS HB3 H 1.848 0.004 1 143 13 15 LYS HD2 H 1.795 0.004 2 144 13 15 LYS HD3 H 1.940 0.004 2 145 13 15 LYS HE2 H 3.069 0.004 2 146 13 15 LYS HE3 H 3.176 0.003 2 147 13 15 LYS HG2 H 1.557 0.002 2 148 13 15 LYS HG3 H 1.871 0.005 2 149 13 15 LYS C C 174.026 0.000 1 150 13 15 LYS CA C 57.824 0.025 1 151 13 15 LYS CB C 33.196 0.032 1 152 13 15 LYS CD C 29.628 0.064 1 153 13 15 LYS CE C 42.879 0.060 1 154 13 15 LYS CG C 27.324 0.061 1 155 13 15 LYS N N 121.981 0.053 1 156 14 16 GLN H H 8.389 0.006 1 157 14 16 GLN HA H 4.367 0.003 1 158 14 16 GLN HB2 H 1.973 0.004 2 159 14 16 GLN HB3 H 2.134 0.003 2 160 14 16 GLN HE21 H 6.940 0.015 1 161 14 16 GLN HE22 H 7.677 0.006 1 162 14 16 GLN HG2 H 2.456 0.009 1 163 14 16 GLN HG3 H 2.456 0.009 1 164 14 16 GLN CA C 54.744 0.036 1 165 14 16 GLN CB C 29.469 0.042 1 166 14 16 GLN CD C 178.282 0.000 1 167 14 16 GLN CG C 33.660 0.114 1 168 14 16 GLN N N 120.607 0.069 1 169 14 16 GLN NE2 N 112.895 0.038 1 170 15 17 PRO HA H 3.694 0.005 1 171 15 17 PRO HB2 H 1.856 0.004 2 172 15 17 PRO HB3 H 1.978 0.006 2 173 15 17 PRO HD2 H 3.580 0.009 2 174 15 17 PRO HD3 H 4.078 0.005 2 175 15 17 PRO HG2 H 1.625 0.002 2 176 15 17 PRO HG3 H 2.146 0.003 2 177 15 17 PRO C C 174.130 0.000 1 178 15 17 PRO CA C 63.977 0.051 1 179 15 17 PRO CB C 33.400 0.038 1 180 15 17 PRO CD C 52.087 0.033 1 181 15 17 PRO CG C 28.268 0.044 1 182 16 18 GLY H H 8.263 0.007 1 183 16 18 GLY HA2 H 3.818 0.006 2 184 16 18 GLY HA3 H 4.567 0.004 2 185 16 18 GLY C C 171.611 0.000 1 186 16 18 GLY CA C 44.645 0.078 1 187 16 18 GLY N N 113.422 0.047 1 188 17 19 VAL H H 8.229 0.008 1 189 17 19 VAL HA H 4.265 0.004 1 190 17 19 VAL HB H 2.260 0.006 1 191 17 19 VAL HG1 H 0.939 0.006 2 192 17 19 VAL HG2 H 0.946 0.005 2 193 17 19 VAL C C 175.020 0.000 1 194 17 19 VAL CA C 62.839 0.025 1 195 17 19 VAL CB C 33.159 0.098 1 196 17 19 VAL CG1 C 19.815 0.070 2 197 17 19 VAL CG2 C 21.643 0.033 2 198 17 19 VAL N N 116.014 0.051 1 199 18 20 GLN H H 8.635 0.009 1 200 18 20 GLN HA H 4.379 0.007 1 201 18 20 GLN HB2 H 1.985 0.008 2 202 18 20 GLN HB3 H 2.080 0.009 2 203 18 20 GLN HE21 H 6.845 0.005 1 204 18 20 GLN HE22 H 7.723 0.005 1 205 18 20 GLN HG2 H 2.359 0.004 2 206 18 20 GLN HG3 H 2.428 0.007 2 207 18 20 GLN C C 173.148 0.000 1 208 18 20 GLN CA C 56.420 0.067 1 209 18 20 GLN CB C 29.250 0.037 1 210 18 20 GLN CD C 177.750 0.000 1 211 18 20 GLN CG C 34.261 0.054 1 212 18 20 GLN N N 122.628 0.050 1 213 18 20 GLN NE2 N 112.714 0.036 1 214 19 21 THR H H 8.131 0.006 1 215 19 21 THR HA H 4.997 0.005 1 216 19 21 THR HB H 4.185 0.004 1 217 19 21 THR HG2 H 1.170 0.005 1 218 19 21 THR C C 173.855 0.000 1 219 19 21 THR CA C 61.375 0.107 1 220 19 21 THR CB C 70.256 0.026 1 221 19 21 THR CG2 C 23.140 0.050 1 222 19 21 THR N N 114.602 0.052 1 223 20 22 GLY H H 7.993 0.006 1 224 20 22 GLY HA2 H 2.925 0.004 2 225 20 22 GLY HA3 H 4.246 0.009 2 226 20 22 GLY C C 168.535 0.000 1 227 20 22 GLY CA C 45.701 0.048 1 228 20 22 GLY N N 107.620 0.051 1 229 21 23 LEU H H 8.499 0.004 1 230 21 23 LEU HA H 5.243 0.003 1 231 21 23 LEU HB2 H 1.576 0.009 1 232 21 23 LEU HB3 H 1.081 0.009 1 233 21 23 LEU HD1 H 0.593 0.006 2 234 21 23 LEU HD2 H 0.725 0.004 2 235 21 23 LEU HG H 1.512 0.005 1 236 21 23 LEU C C 173.640 0.000 1 237 21 23 LEU CA C 54.049 0.064 1 238 21 23 LEU CB C 46.732 0.060 1 239 21 23 LEU CD1 C 23.527 0.061 2 240 21 23 LEU CD2 C 26.351 0.075 2 241 21 23 LEU CG C 27.353 0.033 1 242 21 23 LEU N N 122.320 0.054 1 243 22 24 LEU H H 9.291 0.004 1 244 22 24 LEU HA H 6.027 0.005 1 245 22 24 LEU HB2 H 1.755 0.005 1 246 22 24 LEU HB3 H 1.510 0.005 1 247 22 24 LEU HD1 H 1.036 0.004 2 248 22 24 LEU HD2 H 1.355 0.004 2 249 22 24 LEU HG H 1.582 0.004 1 250 22 24 LEU C C 177.023 0.000 1 251 22 24 LEU CA C 53.045 0.028 1 252 22 24 LEU CB C 45.775 0.058 1 253 22 24 LEU CD1 C 26.109 0.070 2 254 22 24 LEU CD2 C 27.676 0.023 2 255 22 24 LEU CG C 27.957 0.013 1 256 22 24 LEU N N 116.227 0.051 1 257 23 25 CYS H H 9.602 0.005 1 258 23 25 CYS HA H 5.163 0.007 1 259 23 25 CYS HB2 H 3.480 0.011 1 260 23 25 CYS HB3 H 2.612 0.008 1 261 23 25 CYS C C 172.349 0.000 1 262 23 25 CYS CA C 58.501 0.045 1 263 23 25 CYS CB C 34.169 0.099 1 264 23 25 CYS N N 122.821 0.051 1 265 24 26 GLU H H 9.010 0.005 1 266 24 26 GLU HA H 4.123 0.004 1 267 24 26 GLU HB2 H 2.099 0.003 1 268 24 26 GLU HB3 H 2.099 0.003 1 269 24 26 GLU HG2 H 2.353 0.012 2 270 24 26 GLU HG3 H 2.374 0.006 2 271 24 26 GLU C C 175.791 0.000 1 272 24 26 GLU CA C 59.707 0.074 1 273 24 26 GLU CB C 30.203 0.066 1 274 24 26 GLU CG C 36.777 0.063 1 275 24 26 GLU N N 115.925 0.063 1 276 25 27 LYS H H 8.397 0.006 1 277 25 27 LYS HA H 4.293 0.006 1 278 25 27 LYS HB2 H 2.084 0.019 1 279 25 27 LYS HB3 H 2.000 0.006 1 280 25 27 LYS HD2 H 1.696 0.002 1 281 25 27 LYS HD3 H 1.696 0.002 1 282 25 27 LYS HE2 H 3.012 0.003 1 283 25 27 LYS HE3 H 3.012 0.003 1 284 25 27 LYS HG2 H 1.489 0.002 2 285 25 27 LYS HG3 H 1.595 0.004 2 286 25 27 LYS C C 177.210 0.000 1 287 25 27 LYS CA C 59.016 0.026 1 288 25 27 LYS CB C 33.003 0.058 1 289 25 27 LYS CD C 29.295 0.050 1 290 25 27 LYS CE C 42.631 0.032 1 291 25 27 LYS CG C 25.570 0.051 1 292 25 27 LYS N N 119.763 0.078 1 293 26 28 CYS H H 8.296 0.004 1 294 26 28 CYS HA H 4.066 0.009 1 295 26 28 CYS HB2 H 2.836 0.010 1 296 26 28 CYS HB3 H 3.277 0.009 1 297 26 28 CYS C C 170.858 0.000 1 298 26 28 CYS CA C 61.376 0.046 1 299 26 28 CYS CB C 32.406 0.077 1 300 26 28 CYS N N 124.293 0.052 1 301 27 29 ASP H H 7.182 0.004 1 302 27 29 ASP HA H 4.251 0.006 1 303 27 29 ASP HB2 H 2.498 0.004 2 304 27 29 ASP HB3 H 2.941 0.005 2 305 27 29 ASP C C 174.879 0.000 1 306 27 29 ASP CA C 56.940 0.047 1 307 27 29 ASP CB C 42.741 0.045 1 308 27 29 ASP N N 116.346 0.058 1 309 28 30 GLY H H 7.917 0.004 1 310 28 30 GLY HA2 H 3.736 0.006 2 311 28 30 GLY HA3 H 4.425 0.004 2 312 28 30 GLY C C 170.984 0.000 1 313 28 30 GLY CA C 45.874 0.044 1 314 28 30 GLY N N 114.024 0.051 1 315 29 31 LYS H H 7.529 0.004 1 316 29 31 LYS HA H 4.056 0.005 1 317 29 31 LYS HB2 H 1.570 0.010 1 318 29 31 LYS HB3 H 1.027 0.008 1 319 29 31 LYS HD2 H 1.428 0.005 2 320 29 31 LYS HD3 H 1.486 0.002 2 321 29 31 LYS HE2 H 2.791 0.005 2 322 29 31 LYS HE3 H 2.872 0.003 2 323 29 31 LYS HG2 H 0.387 0.007 2 324 29 31 LYS HG3 H 0.975 0.010 2 325 29 31 LYS C C 173.790 0.000 1 326 29 31 LYS CA C 56.309 0.060 1 327 29 31 LYS CB C 35.021 0.063 1 328 29 31 LYS CD C 30.437 0.045 1 329 29 31 LYS CE C 42.462 0.047 1 330 29 31 LYS CG C 25.979 0.033 1 331 29 31 LYS N N 118.780 0.045 1 332 30 32 CYS H H 8.015 0.005 1 333 30 32 CYS HA H 5.219 0.006 1 334 30 32 CYS HB2 H 3.173 0.008 1 335 30 32 CYS HB3 H 3.478 0.007 1 336 30 32 CYS CA C 56.067 0.098 1 337 30 32 CYS CB C 32.084 0.114 1 338 30 32 CYS N N 125.245 0.044 1 339 31 33 PRO HA H 4.283 0.005 1 340 31 33 PRO HB2 H 1.873 0.003 2 341 31 33 PRO HB3 H 2.143 0.003 2 342 31 33 PRO HD2 H 3.938 0.007 2 343 31 33 PRO HD3 H 4.081 0.004 2 344 31 33 PRO HG2 H 1.585 0.008 2 345 31 33 PRO HG3 H 1.711 0.006 2 346 31 33 PRO C C 173.729 0.000 1 347 31 33 PRO CA C 64.492 0.055 1 348 31 33 PRO CB C 32.963 0.024 1 349 31 33 PRO CD C 51.306 0.056 1 350 31 33 PRO CG C 28.441 0.060 1 351 32 34 ILE H H 8.621 0.004 1 352 32 34 ILE HA H 4.212 0.005 1 353 32 34 ILE HB H 3.125 0.004 1 354 32 34 ILE HD1 H 0.914 0.007 1 355 32 34 ILE HG12 H 1.568 0.007 2 356 32 34 ILE HG13 H 1.661 0.002 2 357 32 34 ILE HG2 H 0.949 0.004 1 358 32 34 ILE C C 175.384 0.000 1 359 32 34 ILE CA C 62.070 0.043 1 360 32 34 ILE CB C 35.951 0.060 1 361 32 34 ILE CD1 C 10.749 0.050 1 362 32 34 ILE CG1 C 28.243 0.090 1 363 32 34 ILE CG2 C 18.856 0.048 1 364 32 34 ILE N N 118.061 0.042 1 365 33 35 CYS H H 7.656 0.004 1 366 33 35 CYS HA H 4.876 0.007 1 367 33 35 CYS HB2 H 3.265 0.006 1 368 33 35 CYS HB3 H 2.469 0.008 1 369 33 35 CYS C C 174.248 0.000 1 370 33 35 CYS CA C 58.963 0.037 1 371 33 35 CYS CB C 33.056 0.045 1 372 33 35 CYS N N 116.744 0.054 1 373 34 36 ASP H H 8.475 0.009 1 374 34 36 ASP HA H 4.491 0.003 1 375 34 36 ASP HB2 H 2.544 0.004 2 376 34 36 ASP HB3 H 3.036 0.004 2 377 34 36 ASP C C 172.188 0.000 1 378 34 36 ASP CA C 56.936 0.027 1 379 34 36 ASP CB C 42.385 0.047 1 380 34 36 ASP N N 123.308 0.031 1 381 35 37 SER H H 8.387 0.006 1 382 35 37 SER HA H 4.613 0.004 1 383 35 37 SER HB2 H 4.308 0.011 1 384 35 37 SER HB3 H 4.059 0.008 1 385 35 37 SER C C 172.287 0.000 1 386 35 37 SER CA C 58.804 0.052 1 387 35 37 SER CB C 66.301 0.082 1 388 35 37 SER N N 114.671 0.050 1 389 36 38 TYR H H 8.739 0.013 1 390 36 38 TYR HA H 4.940 0.006 1 391 36 38 TYR HB2 H 2.727 0.007 1 392 36 38 TYR HB3 H 3.320 0.006 1 393 36 38 TYR HD1 H 7.150 0.004 1 394 36 38 TYR HD2 H 7.150 0.004 1 395 36 38 TYR HE1 H 6.902 0.004 1 396 36 38 TYR HE2 H 6.902 0.004 1 397 36 38 TYR C C 173.981 0.000 1 398 36 38 TYR CA C 58.428 0.044 1 399 36 38 TYR CB C 38.750 0.061 1 400 36 38 TYR CD1 C 133.646 0.271 1 401 36 38 TYR CD2 C 133.646 0.271 1 402 36 38 TYR CE1 C 118.511 0.209 1 403 36 38 TYR CE2 C 118.511 0.209 1 404 36 38 TYR N N 120.954 0.034 1 405 37 39 VAL H H 8.071 0.010 1 406 37 39 VAL HA H 3.989 0.004 1 407 37 39 VAL HB H 2.171 0.003 1 408 37 39 VAL HG1 H 1.087 0.005 2 409 37 39 VAL HG2 H 1.244 0.004 2 410 37 39 VAL C C 173.011 0.000 1 411 37 39 VAL CA C 63.606 0.061 1 412 37 39 VAL CB C 33.208 0.059 1 413 37 39 VAL CG1 C 22.744 0.055 2 414 37 39 VAL CG2 C 22.484 0.070 2 415 37 39 VAL N N 122.297 0.037 1 416 38 40 ARG H H 8.500 0.011 1 417 38 40 ARG HA H 4.264 0.004 1 418 38 40 ARG HB2 H 1.879 0.001 2 419 38 40 ARG HB3 H 1.923 0.002 2 420 38 40 ARG HD2 H 2.755 0.003 2 421 38 40 ARG HD3 H 2.869 0.003 2 422 38 40 ARG HG2 H 1.670 0.017 1 423 38 40 ARG HG3 H 1.670 0.017 1 424 38 40 ARG CA C 56.322 0.068 1 425 38 40 ARG CB C 31.004 0.054 1 426 38 40 ARG CD C 44.206 0.092 1 427 38 40 ARG CG C 27.382 0.060 1 428 38 40 ARG N N 124.359 0.064 1 429 39 41 PRO HA H 4.304 0.003 1 430 39 41 PRO HB2 H 1.128 0.004 2 431 39 41 PRO HB3 H 1.991 0.002 2 432 39 41 PRO HD2 H 3.635 0.010 1 433 39 41 PRO HD3 H 3.635 0.010 1 434 39 41 PRO HG2 H 1.779 0.004 1 435 39 41 PRO HG3 H 1.779 0.004 1 436 39 41 PRO C C 175.223 0.000 1 437 39 41 PRO CA C 64.377 0.049 1 438 39 41 PRO CB C 33.180 0.055 1 439 39 41 PRO CD C 51.177 0.033 1 440 39 41 PRO CG C 27.496 0.042 1 441 40 42 LYS H H 9.005 0.003 1 442 40 42 LYS HA H 4.809 0.003 1 443 40 42 LYS HB2 H 1.390 0.008 2 444 40 42 LYS HB3 H 2.040 0.010 2 445 40 42 LYS HD2 H 1.070 0.006 2 446 40 42 LYS HD3 H 1.241 0.003 2 447 40 42 LYS HE2 H 2.429 0.006 2 448 40 42 LYS HE3 H 2.589 0.011 2 449 40 42 LYS HG2 H 1.094 0.008 2 450 40 42 LYS HG3 H 1.179 0.002 2 451 40 42 LYS C C 172.690 0.000 1 452 40 42 LYS CA C 58.120 0.053 1 453 40 42 LYS CB C 36.452 0.046 1 454 40 42 LYS CD C 29.601 0.067 1 455 40 42 LYS CE C 42.464 0.021 1 456 40 42 LYS CG C 26.258 0.040 1 457 40 42 LYS N N 121.050 0.049 1 458 41 43 ARG H H 7.648 0.004 1 459 41 43 ARG HA H 5.063 0.001 1 460 41 43 ARG HB2 H 1.878 0.007 2 461 41 43 ARG HB3 H 1.923 0.012 2 462 41 43 ARG HD2 H 3.299 0.002 1 463 41 43 ARG HD3 H 3.299 0.002 1 464 41 43 ARG HG2 H 1.793 0.005 1 465 41 43 ARG HG3 H 1.793 0.005 1 466 41 43 ARG C C 172.087 0.000 1 467 41 43 ARG CA C 55.198 0.040 1 468 41 43 ARG CB C 35.227 0.017 1 469 41 43 ARG CD C 44.008 0.066 1 470 41 43 ARG CG C 28.362 0.045 1 471 41 43 ARG N N 117.739 0.056 1 472 42 44 LYS H H 9.012 0.006 1 473 42 44 LYS HA H 3.706 0.003 1 474 42 44 LYS HB2 H 1.474 0.016 2 475 42 44 LYS HB3 H 1.512 0.004 2 476 42 44 LYS HD2 H 1.518 0.005 1 477 42 44 LYS HD3 H 1.518 0.005 1 478 42 44 LYS HE2 H 2.866 0.005 2 479 42 44 LYS HE3 H 3.000 0.007 2 480 42 44 LYS HG2 H 0.782 0.008 2 481 42 44 LYS HG3 H 1.139 0.005 2 482 42 44 LYS C C 173.869 0.000 1 483 42 44 LYS CA C 58.451 0.038 1 484 42 44 LYS CB C 33.349 0.037 1 485 42 44 LYS CD C 30.098 0.088 1 486 42 44 LYS CE C 42.527 0.048 1 487 42 44 LYS CG C 26.776 0.031 1 488 42 44 LYS N N 126.308 0.048 1 489 43 45 VAL H H 8.137 0.005 1 490 43 45 VAL HA H 3.606 0.008 1 491 43 45 VAL HB H 1.527 0.008 1 492 43 45 VAL HG1 H -0.119 0.004 2 493 43 45 VAL HG2 H 0.452 0.004 2 494 43 45 VAL C C 172.960 0.000 1 495 43 45 VAL CA C 62.695 0.024 1 496 43 45 VAL CB C 32.900 0.057 1 497 43 45 VAL CG1 C 20.914 0.054 2 498 43 45 VAL CG2 C 22.291 0.029 2 499 43 45 VAL N N 123.149 0.043 1 500 44 46 ARG H H 7.605 0.003 1 501 44 46 ARG HA H 5.143 0.003 1 502 44 46 ARG HB2 H 1.573 0.004 1 503 44 46 ARG HB3 H 1.939 0.009 1 504 44 46 ARG HD2 H 3.085 0.001 2 505 44 46 ARG HD3 H 3.135 0.000 2 506 44 46 ARG HG2 H 1.451 0.015 2 507 44 46 ARG HG3 H 1.553 0.007 2 508 44 46 ARG C C 174.366 0.000 1 509 44 46 ARG CA C 54.741 0.029 1 510 44 46 ARG CB C 32.485 0.037 1 511 44 46 ARG CD C 43.508 0.033 1 512 44 46 ARG CG C 28.425 0.053 1 513 44 46 ARG N N 125.238 0.050 1 514 45 47 VAL H H 8.144 0.004 1 515 45 47 VAL HA H 5.261 0.006 1 516 45 47 VAL HB H 2.418 0.006 1 517 45 47 VAL HG1 H 0.637 0.005 2 518 45 47 VAL HG2 H 0.794 0.005 2 519 45 47 VAL C C 175.542 0.000 1 520 45 47 VAL CA C 58.589 0.038 1 521 45 47 VAL CB C 34.768 0.024 1 522 45 47 VAL CG1 C 17.520 0.050 2 523 45 47 VAL CG2 C 21.204 0.056 2 524 45 47 VAL N N 113.234 0.054 1 525 46 48 CYS H H 9.752 0.004 1 526 46 48 CYS HA H 4.947 0.015 1 527 46 48 CYS HB2 H 3.218 0.005 1 528 46 48 CYS HB3 H 2.421 0.006 1 529 46 48 CYS C C 173.086 0.000 1 530 46 48 CYS CA C 59.219 0.057 1 531 46 48 CYS CB C 32.588 0.073 1 532 46 48 CYS N N 122.860 0.046 1 533 47 49 GLU H H 8.815 0.006 1 534 47 49 GLU HA H 4.068 0.007 1 535 47 49 GLU HB2 H 2.071 0.002 1 536 47 49 GLU HB3 H 2.071 0.002 1 537 47 49 GLU HG2 H 2.340 0.006 1 538 47 49 GLU HG3 H 2.340 0.006 1 539 47 49 GLU C C 176.665 0.000 1 540 47 49 GLU CA C 59.666 0.047 1 541 47 49 GLU CB C 30.195 0.031 1 542 47 49 GLU CG C 37.134 0.031 1 543 47 49 GLU N N 117.448 0.033 1 544 48 50 ASN H H 8.395 0.005 1 545 48 50 ASN HA H 4.471 0.004 1 546 48 50 ASN HB2 H 3.009 0.008 1 547 48 50 ASN HB3 H 2.869 0.006 1 548 48 50 ASN HD21 H 7.092 0.004 1 549 48 50 ASN HD22 H 7.837 0.020 1 550 48 50 ASN C C 176.062 0.000 1 551 48 50 ASN CA C 57.388 0.021 1 552 48 50 ASN CB C 39.395 0.040 1 553 48 50 ASN CG C 174.407 0.000 1 554 48 50 ASN N N 119.539 0.103 1 555 48 50 ASN ND2 N 113.619 0.061 1 556 49 51 CYS H H 9.188 0.008 1 557 49 51 CYS HA H 3.945 0.003 1 558 49 51 CYS HB2 H 3.010 0.011 1 559 49 51 CYS HB3 H 2.747 0.012 1 560 49 51 CYS C C 174.998 0.000 1 561 49 51 CYS CA C 64.798 0.041 1 562 49 51 CYS CB C 30.404 0.063 1 563 49 51 CYS N N 123.073 0.031 1 564 50 52 SER H H 7.858 0.007 1 565 50 52 SER HA H 4.235 0.004 1 566 50 52 SER HB2 H 3.630 0.004 2 567 50 52 SER HB3 H 3.889 0.007 2 568 50 52 SER C C 170.940 0.000 1 569 50 52 SER CA C 59.923 0.075 1 570 50 52 SER CB C 63.808 0.040 1 571 50 52 SER N N 113.493 0.044 1 572 51 53 PHE H H 7.342 0.007 1 573 51 53 PHE HA H 4.774 0.005 1 574 51 53 PHE HB2 H 3.210 0.007 1 575 51 53 PHE HB3 H 3.114 0.006 1 576 51 53 PHE HD1 H 7.329 0.004 1 577 51 53 PHE HD2 H 7.329 0.004 1 578 51 53 PHE HE1 H 7.234 0.003 1 579 51 53 PHE HE2 H 7.234 0.003 1 580 51 53 PHE C C 173.672 0.000 1 581 51 53 PHE CA C 57.716 0.022 1 582 51 53 PHE CB C 41.175 0.044 1 583 51 53 PHE CD1 C 132.118 0.073 1 584 51 53 PHE CD2 C 132.118 0.073 1 585 51 53 PHE CE1 C 131.952 0.038 1 586 51 53 PHE CE2 C 131.952 0.038 1 587 51 53 PHE N N 120.269 0.059 1 588 52 54 GLY H H 7.922 0.005 1 589 52 54 GLY HA2 H 3.871 0.005 2 590 52 54 GLY HA3 H 4.133 0.002 2 591 52 54 GLY CA C 45.105 0.044 1 592 52 54 GLY N N 109.804 0.029 1 593 53 55 LYS HA H 4.036 0.002 1 594 53 55 LYS HB2 H 1.852 0.002 1 595 53 55 LYS HB3 H 1.852 0.002 1 596 53 55 LYS HD2 H 1.697 0.001 1 597 53 55 LYS HD3 H 1.697 0.001 1 598 53 55 LYS HE2 H 3.018 0.002 1 599 53 55 LYS HE3 H 3.018 0.002 1 600 53 55 LYS HG2 H 1.498 0.001 1 601 53 55 LYS HG3 H 1.498 0.001 1 602 53 55 LYS C C 176.214 0.000 1 603 53 55 LYS CA C 59.191 0.024 1 604 53 55 LYS CB C 32.842 0.027 1 605 53 55 LYS CD C 29.599 0.037 1 606 53 55 LYS CE C 42.490 0.014 1 607 53 55 LYS CG C 25.306 0.050 1 608 54 56 GLN H H 8.539 0.005 1 609 54 56 GLN HA H 4.339 0.006 1 610 54 56 GLN HB2 H 2.056 0.006 2 611 54 56 GLN HB3 H 2.229 0.008 2 612 54 56 GLN HE21 H 6.906 0.004 1 613 54 56 GLN HE22 H 7.515 0.006 1 614 54 56 GLN HG2 H 2.366 0.006 1 615 54 56 GLN HG3 H 2.366 0.006 1 616 54 56 GLN C C 175.046 0.000 1 617 54 56 GLN CA C 56.666 0.058 1 618 54 56 GLN CB C 28.448 0.026 1 619 54 56 GLN CD C 178.100 0.000 1 620 54 56 GLN CG C 34.227 0.034 1 621 54 56 GLN N N 116.975 0.023 1 622 54 56 GLN NE2 N 111.831 0.041 1 623 55 57 ALA H H 7.323 0.004 1 624 55 57 ALA HA H 4.060 0.005 1 625 55 57 ALA HB H 1.337 0.006 1 626 55 57 ALA C C 176.516 0.000 1 627 55 57 ALA CA C 55.222 0.045 1 628 55 57 ALA CB C 19.863 0.030 1 629 55 57 ALA N N 122.005 0.030 1 630 56 58 LYS H H 7.860 0.008 1 631 56 58 LYS HA H 4.274 0.011 1 632 56 58 LYS HB2 H 1.768 0.002 2 633 56 58 LYS HB3 H 2.011 0.003 2 634 56 58 LYS HD2 H 1.615 0.001 1 635 56 58 LYS HD3 H 1.615 0.001 1 636 56 58 LYS HE2 H 2.957 0.003 1 637 56 58 LYS HE3 H 2.957 0.003 1 638 56 58 LYS HG2 H 1.419 0.006 1 639 56 58 LYS HG3 H 1.419 0.006 1 640 56 58 LYS C C 174.001 0.000 1 641 56 58 LYS CA C 55.811 0.039 1 642 56 58 LYS CB C 32.673 0.055 1 643 56 58 LYS CD C 29.188 0.076 1 644 56 58 LYS CE C 42.604 0.039 1 645 56 58 LYS CG C 25.249 0.046 1 646 56 58 LYS N N 113.548 0.033 1 647 57 59 ASN H H 7.657 0.005 1 648 57 59 ASN HA H 4.770 0.005 1 649 57 59 ASN HB2 H 2.488 0.005 2 650 57 59 ASN HB3 H 2.858 0.009 2 651 57 59 ASN HD21 H 6.631 0.005 1 652 57 59 ASN HD22 H 7.202 0.004 1 653 57 59 ASN C C 172.401 0.000 1 654 57 59 ASN CA C 52.980 0.033 1 655 57 59 ASN CB C 39.551 0.049 1 656 57 59 ASN CG C 173.095 0.000 1 657 57 59 ASN N N 118.285 0.056 1 658 57 59 ASN ND2 N 108.777 0.099 1 659 58 60 CYS H H 8.557 0.008 1 660 58 60 CYS HA H 4.223 0.005 1 661 58 60 CYS HB2 H 2.657 0.009 1 662 58 60 CYS HB3 H 3.353 0.008 1 663 58 60 CYS C C 175.430 0.000 1 664 58 60 CYS CA C 59.527 0.052 1 665 58 60 CYS CB C 32.679 0.066 1 666 58 60 CYS N N 122.930 0.066 1 667 59 61 ILE H H 8.893 0.010 1 668 59 61 ILE HA H 4.339 0.005 1 669 59 61 ILE HB H 1.949 0.006 1 670 59 61 ILE HD1 H 0.582 0.006 1 671 59 61 ILE HG12 H 1.226 0.011 2 672 59 61 ILE HG13 H 1.322 0.004 2 673 59 61 ILE HG2 H 1.071 0.009 1 674 59 61 ILE C C 173.932 0.000 1 675 59 61 ILE CA C 63.885 0.039 1 676 59 61 ILE CB C 39.382 0.052 1 677 59 61 ILE CD1 C 16.077 0.068 1 678 59 61 ILE CG1 C 27.403 0.073 1 679 59 61 ILE CG2 C 18.384 0.044 1 680 59 61 ILE N N 122.088 0.041 1 681 60 62 ILE H H 8.894 0.006 1 682 60 62 ILE HA H 4.258 0.010 1 683 60 62 ILE HB H 2.127 0.009 1 684 60 62 ILE HD1 H 0.779 0.007 1 685 60 62 ILE HG12 H 1.557 0.005 2 686 60 62 ILE HG13 H 1.582 0.006 2 687 60 62 ILE HG2 H 0.890 0.004 1 688 60 62 ILE C C 173.678 0.000 1 689 60 62 ILE CA C 65.333 0.061 1 690 60 62 ILE CB C 38.622 0.066 1 691 60 62 ILE CD1 C 15.196 0.069 1 692 60 62 ILE CG1 C 28.922 0.074 1 693 60 62 ILE CG2 C 17.872 0.055 1 694 60 62 ILE N N 124.364 0.049 1 695 61 63 CYS H H 8.175 0.005 1 696 61 63 CYS HA H 4.764 0.003 1 697 61 63 CYS HB2 H 3.202 0.006 1 698 61 63 CYS HB3 H 2.729 0.010 1 699 61 63 CYS C C 174.519 0.000 1 700 61 63 CYS CA C 59.707 0.033 1 701 61 63 CYS CB C 32.715 0.046 1 702 61 63 CYS N N 116.602 0.056 1 703 62 64 ASN H H 7.843 0.008 1 704 62 64 ASN HA H 4.674 0.003 1 705 62 64 ASN HB2 H 3.000 0.004 1 706 62 64 ASN HB3 H 3.000 0.004 1 707 62 64 ASN HD21 H 6.761 0.004 1 708 62 64 ASN HD22 H 7.380 0.009 1 709 62 64 ASN C C 173.031 0.000 1 710 62 64 ASN CA C 56.592 0.042 1 711 62 64 ASN CB C 39.282 0.056 1 712 62 64 ASN CG C 175.220 0.000 1 713 62 64 ASN N N 117.733 0.050 1 714 62 64 ASN ND2 N 112.339 0.051 1 715 63 65 LEU H H 8.399 0.006 1 716 63 65 LEU HA H 4.469 0.004 1 717 63 65 LEU HB2 H 1.610 0.005 2 718 63 65 LEU HB3 H 1.749 0.007 2 719 63 65 LEU HD1 H 0.883 0.006 2 720 63 65 LEU HD2 H 0.916 0.012 2 721 63 65 LEU HG H 1.733 0.003 1 722 63 65 LEU C C 174.020 0.000 1 723 63 65 LEU CA C 56.873 0.031 1 724 63 65 LEU CB C 45.483 0.050 1 725 63 65 LEU CD1 C 23.780 0.057 2 726 63 65 LEU CD2 C 25.363 0.071 2 727 63 65 LEU CG C 26.948 0.063 1 728 63 65 LEU N N 120.893 0.057 1 729 64 66 ASN H H 6.904 0.005 1 730 64 66 ASN HA H 5.046 0.003 1 731 64 66 ASN HB2 H 2.796 0.008 2 732 64 66 ASN HB3 H 2.866 0.006 2 733 64 66 ASN HD21 H 7.098 0.005 1 734 64 66 ASN HD22 H 7.949 0.004 1 735 64 66 ASN C C 171.786 0.000 1 736 64 66 ASN CA C 51.666 0.076 1 737 64 66 ASN CB C 42.488 0.046 1 738 64 66 ASN CG C 173.730 0.000 1 739 64 66 ASN N N 115.640 0.053 1 740 64 66 ASN ND2 N 116.669 0.049 1 741 65 67 VAL H H 8.607 0.006 1 742 65 67 VAL HA H 4.002 0.003 1 743 65 67 VAL HB H 1.995 0.005 1 744 65 67 VAL HG1 H 0.965 0.005 2 745 65 67 VAL HG2 H 1.044 0.003 2 746 65 67 VAL C C 173.408 0.000 1 747 65 67 VAL CA C 63.752 0.040 1 748 65 67 VAL CB C 32.666 0.084 1 749 65 67 VAL CG1 C 21.285 0.051 2 750 65 67 VAL CG2 C 22.349 0.046 2 751 65 67 VAL N N 121.585 0.033 1 752 66 68 GLY H H 9.071 0.005 1 753 66 68 GLY HA2 H 3.199 0.005 2 754 66 68 GLY HA3 H 3.464 0.005 2 755 66 68 GLY C C 169.871 0.000 1 756 66 68 GLY CA C 45.850 0.019 1 757 66 68 GLY N N 112.522 0.032 1 758 67 69 VAL H H 8.490 0.006 1 759 67 69 VAL HA H 4.388 0.004 1 760 67 69 VAL HB H 2.171 0.006 1 761 67 69 VAL HG1 H 0.907 0.010 2 762 67 69 VAL HG2 H 0.915 0.005 2 763 67 69 VAL C C 172.158 0.000 1 764 67 69 VAL CA C 63.166 0.016 1 765 67 69 VAL CB C 35.172 0.043 1 766 67 69 VAL CG1 C 19.705 0.108 2 767 67 69 VAL CG2 C 21.751 0.045 2 768 67 69 VAL N N 118.335 0.052 1 769 68 70 ASN H H 8.168 0.004 1 770 68 70 ASN HA H 5.178 0.009 1 771 68 70 ASN HB2 H 2.677 0.005 1 772 68 70 ASN HB3 H 2.957 0.005 1 773 68 70 ASN HD21 H 7.003 0.005 1 774 68 70 ASN HD22 H 7.747 0.008 1 775 68 70 ASN C C 171.668 0.000 1 776 68 70 ASN CA C 52.139 0.039 1 777 68 70 ASN CB C 42.259 0.052 1 778 68 70 ASN CG C 174.270 0.000 1 779 68 70 ASN N N 119.079 0.057 1 780 68 70 ASN ND2 N 114.352 0.041 1 781 69 71 ASP H H 8.497 0.006 1 782 69 71 ASP HA H 4.522 0.005 1 783 69 71 ASP HB2 H 2.441 0.005 1 784 69 71 ASP HB3 H 2.157 0.003 1 785 69 71 ASP C C 172.307 0.000 1 786 69 71 ASP CA C 56.356 0.040 1 787 69 71 ASP CB C 42.113 0.047 1 788 69 71 ASP N N 121.257 0.033 1 789 70 72 ALA H H 8.246 0.004 1 790 70 72 ALA HA H 4.517 0.007 1 791 70 72 ALA HB H 1.016 0.007 1 792 70 72 ALA C C 173.478 0.000 1 793 70 72 ALA CA C 51.014 0.087 1 794 70 72 ALA CB C 20.607 0.058 1 795 70 72 ALA N N 121.383 0.034 1 796 71 73 PHE H H 8.885 0.006 1 797 71 73 PHE HA H 5.000 0.009 1 798 71 73 PHE HB2 H 2.856 0.010 1 799 71 73 PHE HB3 H 2.613 0.007 1 800 71 73 PHE HD1 H 6.930 0.008 1 801 71 73 PHE HD2 H 6.930 0.008 1 802 71 73 PHE HE1 H 7.279 0.004 1 803 71 73 PHE HE2 H 7.279 0.004 1 804 71 73 PHE HZ H 7.325 0.004 1 805 71 73 PHE C C 174.457 0.000 1 806 71 73 PHE CA C 57.309 0.051 1 807 71 73 PHE CB C 43.165 0.048 1 808 71 73 PHE CD1 C 132.074 0.085 1 809 71 73 PHE CD2 C 132.074 0.085 1 810 71 73 PHE CE1 C 132.084 0.029 1 811 71 73 PHE CE2 C 132.084 0.029 1 812 71 73 PHE N N 117.906 0.054 1 813 72 74 TYR H H 9.340 0.005 1 814 72 74 TYR HA H 5.374 0.004 1 815 72 74 TYR HB2 H 2.598 0.005 1 816 72 74 TYR HB3 H 3.002 0.005 1 817 72 74 TYR HD1 H 6.974 0.005 1 818 72 74 TYR HD2 H 6.974 0.005 1 819 72 74 TYR HE1 H 6.888 0.004 1 820 72 74 TYR HE2 H 6.888 0.004 1 821 72 74 TYR C C 175.817 0.000 1 822 72 74 TYR CA C 57.910 0.045 1 823 72 74 TYR CB C 42.249 0.122 1 824 72 74 TYR CD1 C 133.409 0.166 1 825 72 74 TYR CD2 C 133.409 0.166 1 826 72 74 TYR CE1 C 119.112 0.065 1 827 72 74 TYR CE2 C 119.112 0.065 1 828 72 74 TYR N N 119.488 0.053 1 829 73 75 CYS H H 9.568 0.004 1 830 73 75 CYS HA H 5.086 0.004 1 831 73 75 CYS HB2 H 3.390 0.010 1 832 73 75 CYS HB3 H 3.133 0.009 1 833 73 75 CYS C C 173.670 0.000 1 834 73 75 CYS CA C 59.096 0.046 1 835 73 75 CYS CB C 33.221 0.041 1 836 73 75 CYS N N 126.653 0.038 1 837 74 76 TRP H H 9.053 0.004 1 838 74 76 TRP HA H 3.798 0.006 1 839 74 76 TRP HB2 H 3.456 0.005 1 840 74 76 TRP HB3 H 3.358 0.007 1 841 74 76 TRP HD1 H 7.273 0.005 1 842 74 76 TRP HE1 H 10.195 0.008 1 843 74 76 TRP HE3 H 7.507 0.005 1 844 74 76 TRP HH2 H 7.275 0.005 1 845 74 76 TRP HZ2 H 7.543 0.004 1 846 74 76 TRP HZ3 H 7.229 0.005 1 847 74 76 TRP C C 176.230 0.000 1 848 74 76 TRP CA C 62.675 0.037 1 849 74 76 TRP CB C 30.440 0.107 1 850 74 76 TRP CD1 C 127.815 0.119 1 851 74 76 TRP CE2 C 136.489 0.000 1 852 74 76 TRP CE3 C 120.898 0.073 1 853 74 76 TRP CH2 C 125.224 0.062 1 854 74 76 TRP CZ2 C 115.065 0.058 1 855 74 76 TRP CZ3 C 122.211 0.069 1 856 74 76 TRP N N 119.181 0.033 1 857 74 76 TRP NE1 N 129.804 0.022 1 858 75 77 GLU H H 8.152 0.007 1 859 75 77 GLU HA H 4.420 0.004 1 860 75 77 GLU HB2 H 2.256 0.004 2 861 75 77 GLU HB3 H 2.282 0.003 2 862 75 77 GLU HG2 H 2.386 0.006 2 863 75 77 GLU HG3 H 2.419 0.003 2 864 75 77 GLU C C 176.243 0.000 1 865 75 77 GLU CA C 59.507 0.039 1 866 75 77 GLU CB C 30.152 0.065 1 867 75 77 GLU CG C 35.821 0.049 1 868 75 77 GLU N N 121.055 0.053 1 869 76 78 CYS H H 9.437 0.005 1 870 76 78 CYS HA H 3.876 0.003 1 871 76 78 CYS HB2 H 3.176 0.010 1 872 76 78 CYS HB3 H 2.677 0.006 1 873 76 78 CYS C C 177.012 0.000 1 874 76 78 CYS CA C 67.641 0.034 1 875 76 78 CYS CB C 28.355 0.033 1 876 76 78 CYS N N 124.827 0.033 1 877 77 79 CYS H H 8.057 0.003 1 878 77 79 CYS HA H 4.260 0.002 1 879 77 79 CYS HB2 H 2.650 0.015 1 880 77 79 CYS HB3 H 2.650 0.015 1 881 77 79 CYS C C 175.763 0.000 1 882 77 79 CYS CA C 63.155 0.046 1 883 77 79 CYS CB C 27.365 0.023 1 884 77 79 CYS N N 116.005 0.056 1 885 78 80 ARG H H 8.211 0.004 1 886 78 80 ARG HA H 3.828 0.008 1 887 78 80 ARG HB2 H 1.618 0.003 1 888 78 80 ARG HB3 H 2.082 0.010 1 889 78 80 ARG HD2 H 3.025 0.003 2 890 78 80 ARG HD3 H 3.375 0.007 2 891 78 80 ARG HG2 H 1.442 0.013 2 892 78 80 ARG HG3 H 1.566 0.003 2 893 78 80 ARG C C 176.180 0.000 1 894 78 80 ARG CA C 59.884 0.074 1 895 78 80 ARG CB C 30.410 0.049 1 896 78 80 ARG CD C 43.700 0.091 1 897 78 80 ARG CG C 27.780 0.088 1 898 78 80 ARG N N 125.342 0.049 1 899 79 81 LEU H H 7.629 0.005 1 900 79 81 LEU HA H 4.256 0.001 1 901 79 81 LEU HB2 H 1.750 0.002 1 902 79 81 LEU HB3 H 1.684 0.005 1 903 79 81 LEU HD1 H 0.871 0.002 2 904 79 81 LEU HD2 H 0.920 0.001 2 905 79 81 LEU HG H 1.731 0.001 1 906 79 81 LEU C C 174.914 0.000 1 907 79 81 LEU CA C 55.191 0.027 1 908 79 81 LEU CB C 43.811 0.055 1 909 79 81 LEU CD1 C 22.504 0.017 2 910 79 81 LEU CD2 C 26.153 0.027 2 911 79 81 LEU CG C 27.165 0.036 1 912 79 81 LEU N N 116.124 0.042 1 913 80 82 GLY H H 7.721 0.005 1 914 80 82 GLY HA2 H 3.974 0.002 2 915 80 82 GLY HA3 H 4.087 0.002 2 916 80 82 GLY C C 173.762 0.000 1 917 80 82 GLY CA C 46.407 0.029 1 918 80 82 GLY N N 108.122 0.060 1 919 81 83 LYS H H 8.444 0.005 1 920 81 83 LYS HA H 4.183 0.003 1 921 81 83 LYS HB2 H 1.535 0.010 1 922 81 83 LYS HB3 H 2.142 0.009 1 923 81 83 LYS HD2 H 1.791 0.001 1 924 81 83 LYS HD3 H 1.791 0.001 1 925 81 83 LYS HE2 H 2.974 0.002 1 926 81 83 LYS HE3 H 2.974 0.002 1 927 81 83 LYS HG2 H 1.504 0.003 1 928 81 83 LYS HG3 H 1.504 0.003 1 929 81 83 LYS C C 174.070 0.000 1 930 81 83 LYS CA C 57.556 0.024 1 931 81 83 LYS CB C 32.773 0.031 1 932 81 83 LYS CD C 29.483 0.042 1 933 81 83 LYS CE C 42.568 0.047 1 934 81 83 LYS CG C 25.751 0.040 1 935 81 83 LYS N N 118.937 0.063 1 936 82 84 ASP H H 9.254 0.004 1 937 82 84 ASP HA H 3.228 0.002 1 938 82 84 ASP HB2 H 1.867 0.005 1 939 82 84 ASP HB3 H 1.604 0.006 1 940 82 84 ASP C C 173.633 0.000 1 941 82 84 ASP CA C 54.777 0.041 1 942 82 84 ASP CB C 40.518 0.057 1 943 82 84 ASP N N 115.168 0.060 1 944 83 85 LYS H H 7.201 0.006 1 945 83 85 LYS HA H 4.274 0.005 1 946 83 85 LYS HB2 H 1.649 0.009 2 947 83 85 LYS HB3 H 1.985 0.003 2 948 83 85 LYS HD2 H 1.568 0.006 1 949 83 85 LYS HD3 H 1.568 0.006 1 950 83 85 LYS HE2 H 2.957 0.003 1 951 83 85 LYS HE3 H 2.957 0.003 1 952 83 85 LYS HG2 H 1.197 0.002 2 953 83 85 LYS HG3 H 1.279 0.018 2 954 83 85 LYS C C 174.811 0.000 1 955 83 85 LYS CA C 56.026 0.057 1 956 83 85 LYS CB C 32.722 0.037 1 957 83 85 LYS CD C 29.072 0.040 1 958 83 85 LYS CE C 42.539 0.009 1 959 83 85 LYS CG C 24.916 0.049 1 960 83 85 LYS N N 117.713 0.050 1 961 84 86 ASP H H 7.569 0.008 1 962 84 86 ASP HA H 4.464 0.004 1 963 84 86 ASP HB2 H 2.672 0.008 1 964 84 86 ASP HB3 H 2.672 0.008 1 965 84 86 ASP C C 172.983 0.000 1 966 84 86 ASP CA C 57.099 0.025 1 967 84 86 ASP CB C 41.158 0.029 1 968 84 86 ASP N N 120.034 0.028 1 969 85 87 GLY H H 7.788 0.005 1 970 85 87 GLY HA2 H 3.359 0.005 2 971 85 87 GLY HA3 H 4.316 0.006 2 972 85 87 GLY C C 169.001 0.000 1 973 85 87 GLY CA C 43.742 0.021 1 974 85 87 GLY N N 104.241 0.029 1 975 86 88 CYS H H 8.835 0.009 1 976 86 88 CYS HA H 4.363 0.008 1 977 86 88 CYS HB2 H 2.734 0.009 1 978 86 88 CYS HB3 H 3.131 0.010 1 979 86 88 CYS CA C 58.170 0.016 1 980 86 88 CYS CB C 32.013 0.088 1 981 86 88 CYS N N 121.992 0.065 1 982 87 89 PRO HA H 5.101 0.007 1 983 87 89 PRO HB2 H 2.153 0.009 2 984 87 89 PRO HB3 H 2.205 0.008 2 985 87 89 PRO HD2 H 3.714 0.008 2 986 87 89 PRO HD3 H 4.120 0.004 2 987 87 89 PRO HG2 H 1.406 0.012 2 988 87 89 PRO HG3 H 1.991 0.006 2 989 87 89 PRO C C 173.322 0.000 1 990 87 89 PRO CA C 63.936 0.085 1 991 87 89 PRO CB C 30.783 0.058 1 992 87 89 PRO CD C 50.943 0.056 1 993 87 89 PRO CG C 27.741 0.068 1 994 88 90 ARG H H 7.802 0.008 1 995 88 90 ARG HA H 4.043 0.004 1 996 88 90 ARG HB2 H 1.889 0.014 1 997 88 90 ARG HB3 H 1.889 0.012 1 998 88 90 ARG HD2 H 3.382 0.008 2 999 88 90 ARG HD3 H 3.520 0.009 2 1000 88 90 ARG HE H 7.619 0.006 1 1001 88 90 ARG HG2 H 1.466 0.005 2 1002 88 90 ARG HG3 H 1.956 0.011 2 1003 88 90 ARG C C 172.606 0.000 1 1004 88 90 ARG CA C 59.736 0.040 1 1005 88 90 ARG CB C 30.660 0.072 1 1006 88 90 ARG CD C 43.560 0.055 1 1007 88 90 ARG CG C 29.482 0.051 1 1008 88 90 ARG CZ C 156.845 0.000 1 1009 88 90 ARG N N 120.860 0.048 1 1010 88 90 ARG NE N 85.516 0.170 1 1011 89 91 ILE H H 8.786 0.012 1 1012 89 91 ILE HA H 4.369 0.007 1 1013 89 91 ILE HB H 1.941 0.004 1 1014 89 91 ILE HD1 H 0.895 0.005 1 1015 89 91 ILE HG12 H 1.392 0.005 2 1016 89 91 ILE HG13 H 1.767 0.003 2 1017 89 91 ILE HG2 H 0.919 0.006 1 1018 89 91 ILE C C 174.798 0.000 1 1019 89 91 ILE CA C 60.477 0.046 1 1020 89 91 ILE CB C 37.836 0.045 1 1021 89 91 ILE CD1 C 12.680 0.030 1 1022 89 91 ILE CG1 C 28.137 0.057 1 1023 89 91 ILE CG2 C 19.481 0.074 1 1024 89 91 ILE N N 123.947 0.030 1 1025 90 92 LEU H H 8.896 0.007 1 1026 90 92 LEU HA H 4.383 0.003 1 1027 90 92 LEU HB2 H 1.416 0.006 2 1028 90 92 LEU HB3 H 1.574 0.003 2 1029 90 92 LEU HD1 H 0.742 0.005 2 1030 90 92 LEU HD2 H 0.870 0.004 2 1031 90 92 LEU HG H 1.481 0.004 1 1032 90 92 LEU C C 174.663 0.000 1 1033 90 92 LEU CA C 55.177 0.024 1 1034 90 92 LEU CB C 42.856 0.023 1 1035 90 92 LEU CD1 C 22.882 0.050 2 1036 90 92 LEU CD2 C 26.187 0.036 2 1037 90 92 LEU CG C 27.407 0.037 1 1038 90 92 LEU N N 126.675 0.056 1 1039 91 93 ASN H H 8.249 0.006 1 1040 91 93 ASN HA H 4.820 0.003 1 1041 91 93 ASN HB2 H 2.701 0.003 2 1042 91 93 ASN HB3 H 2.763 0.015 2 1043 91 93 ASN HD21 H 6.969 0.004 1 1044 91 93 ASN HD22 H 7.575 0.006 1 1045 91 93 ASN C C 172.473 0.000 1 1046 91 93 ASN CA C 53.184 0.067 1 1047 91 93 ASN CB C 39.255 0.055 1 1048 91 93 ASN CG C 175.032 0.000 1 1049 91 93 ASN N N 117.391 0.038 1 1050 91 93 ASN ND2 N 112.065 0.051 1 1051 92 94 LEU H H 8.223 0.010 1 1052 92 94 LEU HA H 4.328 0.006 1 1053 92 94 LEU HB2 H 1.587 0.001 2 1054 92 94 LEU HB3 H 1.610 0.007 2 1055 92 94 LEU HD1 H 0.842 0.003 2 1056 92 94 LEU HD2 H 0.897 0.005 2 1057 92 94 LEU HG H 1.595 0.001 1 1058 92 94 LEU C C 175.384 0.000 1 1059 92 94 LEU CA C 55.849 0.045 1 1060 92 94 LEU CB C 43.041 0.051 1 1061 92 94 LEU CD1 C 24.065 0.027 2 1062 92 94 LEU CD2 C 25.396 0.032 2 1063 92 94 LEU CG C 27.408 0.044 1 1064 92 94 LEU N N 122.526 0.092 1 1065 93 95 GLY H H 8.500 0.009 1 1066 93 95 GLY HA2 H 3.957 0.012 2 1067 93 95 GLY HA3 H 3.964 0.004 2 1068 93 95 GLY CA C 45.905 0.014 1 1069 93 95 GLY N N 109.435 0.011 1 1070 94 96 SER HA H 4.415 0.002 1 1071 94 96 SER HB2 H 3.841 0.001 2 1072 94 96 SER HB3 H 3.900 0.001 2 1073 94 96 SER CA C 59.063 0.036 1 1074 94 96 SER CB C 64.246 0.007 1 1075 95 97 ASN HA H 4.709 0.002 1 1076 95 97 ASN HB2 H 2.782 0.002 2 1077 95 97 ASN HB3 H 2.824 0.004 2 1078 95 97 ASN HD21 H 6.921 0.006 1 1079 95 97 ASN HD22 H 7.612 0.004 1 1080 95 97 ASN C C 172.928 0.000 1 1081 95 97 ASN CA C 53.854 0.032 1 1082 95 97 ASN CB C 39.226 0.021 1 1083 95 97 ASN CG C 174.740 0.000 1 1084 95 97 ASN ND2 N 112.722 0.039 1 1085 96 98 ARG H H 8.236 0.011 1 1086 96 98 ARG HA H 4.267 0.002 1 1087 96 98 ARG HB2 H 1.741 0.003 1 1088 96 98 ARG HB3 H 1.741 0.003 1 1089 96 98 ARG HD2 H 3.154 0.001 1 1090 96 98 ARG HD3 H 3.154 0.001 1 1091 96 98 ARG HG2 H 1.592 0.001 1 1092 96 98 ARG HG3 H 1.592 0.001 1 1093 96 98 ARG C C 174.171 0.000 1 1094 96 98 ARG CA C 56.756 0.017 1 1095 96 98 ARG CB C 31.066 0.036 1 1096 96 98 ARG CD C 43.698 0.027 1 1097 96 98 ARG CG C 27.447 0.072 1 1098 96 98 ARG N N 120.589 0.071 1 1099 97 99 LEU H H 8.248 0.019 1 1100 97 99 LEU HA H 4.316 0.003 1 1101 97 99 LEU HB2 H 1.586 0.004 2 1102 97 99 LEU HB3 H 1.634 0.001 2 1103 97 99 LEU HD1 H 0.840 0.001 2 1104 97 99 LEU HD2 H 0.898 0.001 2 1105 97 99 LEU HG H 1.600 0.000 1 1106 97 99 LEU C C 174.688 0.000 1 1107 97 99 LEU CA C 55.701 0.025 1 1108 97 99 LEU CB C 42.691 0.016 1 1109 97 99 LEU CD1 C 23.853 0.017 2 1110 97 99 LEU CD2 C 25.357 0.007 2 1111 97 99 LEU CG C 27.418 0.025 1 1112 97 99 LEU N N 122.378 0.062 1 1113 98 100 ASP H H 8.273 0.019 1 1114 98 100 ASP HA H 4.549 0.002 1 1115 98 100 ASP HB2 H 2.640 0.001 2 1116 98 100 ASP HB3 H 2.671 0.003 2 1117 98 100 ASP C C 174.051 0.000 1 1118 98 100 ASP CA C 54.752 0.019 1 1119 98 100 ASP CB C 41.435 0.076 1 1120 98 100 ASP N N 120.373 0.055 1 1121 99 101 ARG H H 8.136 0.002 1 1122 99 101 ARG HA H 4.223 0.011 1 1123 99 101 ARG HB2 H 1.657 0.010 2 1124 99 101 ARG HB3 H 1.729 0.003 2 1125 99 101 ARG HD2 H 3.142 0.001 1 1126 99 101 ARG HD3 H 3.142 0.001 1 1127 99 101 ARG HG2 H 1.485 0.001 1 1128 99 101 ARG HG3 H 1.485 0.001 1 1129 99 101 ARG CA C 56.826 0.027 1 1130 99 101 ARG CB C 30.835 0.029 1 1131 99 101 ARG CD C 43.762 0.022 1 1132 99 101 ARG CG C 27.267 0.026 1 1133 99 101 ARG N N 120.388 0.011 1 1134 100 102 HIS H H 8.259 0.004 1 1135 100 102 HIS HA H 4.541 0.007 1 1136 100 102 HIS HB2 H 3.004 0.002 2 1137 100 102 HIS HB3 H 3.035 0.011 2 1138 100 102 HIS HD2 H 6.972 0.009 1 1139 100 102 HIS HE1 H 7.837 0.008 1 1140 100 102 HIS C C 173.029 0.000 1 1141 100 102 HIS CA C 57.117 0.029 1 1142 100 102 HIS CB C 31.208 0.037 1 1143 100 102 HIS CD2 C 120.242 0.051 1 1144 100 102 HIS CE1 C 138.894 0.011 1 1145 100 102 HIS N N 119.844 0.002 1 1146 101 103 PHE H H 7.979 0.005 1 1147 101 103 PHE HA H 4.547 0.005 1 1148 101 103 PHE HB2 H 3.018 0.004 2 1149 101 103 PHE HB3 H 3.122 0.004 2 1150 101 103 PHE HD1 H 7.231 0.003 1 1151 101 103 PHE HD2 H 7.231 0.003 1 1152 101 103 PHE HE1 H 7.354 0.004 1 1153 101 103 PHE HE2 H 7.354 0.004 1 1154 101 103 PHE HZ H 7.307 0.001 1 1155 101 103 PHE C C 173.189 0.000 1 1156 101 103 PHE CA C 58.218 0.029 1 1157 101 103 PHE CB C 39.967 0.036 1 1158 101 103 PHE CD1 C 132.156 0.057 1 1159 101 103 PHE CD2 C 132.156 0.057 1 1160 101 103 PHE CE1 C 132.062 0.054 1 1161 101 103 PHE CE2 C 132.062 0.054 1 1162 101 103 PHE CZ C 129.990 0.037 1 1163 101 103 PHE N N 120.594 0.030 1 1164 102 104 GLU H H 8.236 0.009 1 1165 102 104 GLU HA H 4.208 0.001 1 1166 102 104 GLU HB2 H 1.906 0.005 2 1167 102 104 GLU HB3 H 1.984 0.005 2 1168 102 104 GLU HG2 H 2.190 0.007 2 1169 102 104 GLU HG3 H 2.211 0.002 2 1170 102 104 GLU C C 173.713 0.000 1 1171 102 104 GLU CA C 56.906 0.018 1 1172 102 104 GLU CB C 30.925 0.016 1 1173 102 104 GLU CG C 36.727 0.039 1 1174 102 104 GLU N N 122.270 0.087 1 1175 103 105 LYS H H 8.262 0.018 1 1176 103 105 LYS HA H 4.276 0.009 1 1177 103 105 LYS HB2 H 1.752 0.001 2 1178 103 105 LYS HB3 H 1.848 0.001 2 1179 103 105 LYS HD2 H 1.692 0.001 1 1180 103 105 LYS HD3 H 1.692 0.001 1 1181 103 105 LYS HE2 H 3.003 0.003 1 1182 103 105 LYS HE3 H 3.003 0.003 1 1183 103 105 LYS HG2 H 1.439 0.001 1 1184 103 105 LYS HG3 H 1.439 0.001 1 1185 103 105 LYS C C 173.997 0.000 1 1186 103 105 LYS CA C 56.849 0.031 1 1187 103 105 LYS CB C 33.434 0.059 1 1188 103 105 LYS CD C 29.552 0.017 1 1189 103 105 LYS CE C 42.581 0.035 1 1190 103 105 LYS CG C 25.164 0.032 1 1191 103 105 LYS N N 122.478 0.064 1 1192 104 106 LYS H H 8.255 0.016 1 1193 104 106 LYS HA H 4.287 0.011 1 1194 104 106 LYS HB2 H 1.742 0.001 2 1195 104 106 LYS HB3 H 1.809 0.000 2 1196 104 106 LYS HD2 H 1.692 0.002 1 1197 104 106 LYS HD3 H 1.692 0.002 1 1198 104 106 LYS HE2 H 2.995 0.003 1 1199 104 106 LYS HE3 H 2.995 0.003 1 1200 104 106 LYS HG2 H 1.438 0.001 1 1201 104 106 LYS HG3 H 1.438 0.001 1 1202 104 106 LYS C C 174.083 0.000 1 1203 104 106 LYS CA C 56.696 0.026 1 1204 104 106 LYS CB C 33.500 0.019 1 1205 104 106 LYS CD C 29.539 0.026 1 1206 104 106 LYS CE C 42.548 0.010 1 1207 104 106 LYS CG C 25.148 0.037 1 1208 104 106 LYS N N 122.223 0.098 1 1209 105 107 LYS H H 8.317 0.003 1 1210 105 107 LYS HA H 4.288 0.001 1 1211 105 107 LYS HB2 H 1.760 0.008 2 1212 105 107 LYS HB3 H 1.797 0.001 2 1213 105 107 LYS HD2 H 1.692 0.002 1 1214 105 107 LYS HD3 H 1.692 0.002 1 1215 105 107 LYS HE2 H 2.999 0.002 1 1216 105 107 LYS HE3 H 2.999 0.002 1 1217 105 107 LYS HG2 H 1.438 0.001 1 1218 105 107 LYS HG3 H 1.438 0.001 1 1219 105 107 LYS C C 173.900 0.000 1 1220 105 107 LYS CA C 56.715 0.019 1 1221 105 107 LYS CB C 33.600 0.053 1 1222 105 107 LYS CD C 29.580 0.031 1 1223 105 107 LYS CE C 42.569 0.041 1 1224 105 107 LYS CG C 25.151 0.040 1 1225 105 107 LYS N N 123.128 0.004 1 1226 106 108 LYS H H 8.398 0.003 1 1227 106 108 LYS HA H 4.350 0.001 1 1228 106 108 LYS HB2 H 1.750 0.002 2 1229 106 108 LYS HB3 H 1.848 0.011 2 1230 106 108 LYS HD2 H 1.692 0.001 1 1231 106 108 LYS HD3 H 1.692 0.001 1 1232 106 108 LYS HE2 H 3.006 0.003 1 1233 106 108 LYS HE3 H 3.006 0.003 1 1234 106 108 LYS HG2 H 1.438 0.001 1 1235 106 108 LYS HG3 H 1.438 0.001 1 1236 106 108 LYS C C 173.242 0.000 1 1237 106 108 LYS CA C 56.950 0.027 1 1238 106 108 LYS CB C 33.479 0.028 1 1239 106 108 LYS CD C 29.559 0.022 1 1240 106 108 LYS CE C 42.638 0.049 1 1241 106 108 LYS CG C 25.114 0.043 1 1242 106 108 LYS N N 124.156 0.006 1 1243 107 109 VAL H H 7.760 0.009 1 1244 107 109 VAL HA H 4.043 0.001 1 1245 107 109 VAL HB H 2.082 0.001 1 1246 107 109 VAL HG1 H 0.889 0.003 2 1247 107 109 VAL HG2 H 0.908 0.002 2 1248 107 109 VAL CA C 64.007 0.040 1 1249 107 109 VAL CB C 33.661 0.045 1 1250 107 109 VAL CG1 C 20.611 0.031 2 1251 107 109 VAL CG2 C 22.061 0.011 2 1252 107 109 VAL N N 125.895 0.014 1 stop_ save_