data_6590 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shifts Assignments for Human Sulfiredoxin (srx) ; _BMRB_accession_number 6590 _BMRB_flat_file_name bmr6590.str _Entry_type original _Submission_date 2005-04-12 _Accession_date 2005-04-12 _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 Gruschus James M. . 2 Lee Duck-Yeon . . 3 Rhee Sue-Goo . . 4 Ferretti James A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 676 "13C chemical shifts" 401 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-26 original author . stop_ _Original_release_date 2005-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 15N, and 13C Chemical Shift Assignments of the Human Sulfiredoxin (hSrx)' _Citation_status published _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 Lee Duck-Yeon . . 2 Rhee Sue-Goo . . 3 Ferretti James . . 4 Gruschus James M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 339 _Page_last 339 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'srx monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'srx monomer' $srx stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_srx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sulfiredoxin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GAPEGPGPSGGAQGGSIHSG RIAAVHNVPLSVLIRPLPSV LDPAKVQSLVDTIREDPDSV PPIDVLWIKGAQGGDYFYSF GGCHRYAAYQQLQRETIPAK LVQSTLSDLRVYLGASTPDL Q ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 PRO 4 GLU 5 GLY 6 PRO 7 GLY 8 PRO 9 SER 10 GLY 11 GLY 12 ALA 13 GLN 14 GLY 15 GLY 16 SER 17 ILE 18 HIS 19 SER 20 GLY 21 ARG 22 ILE 23 ALA 24 ALA 25 VAL 26 HIS 27 ASN 28 VAL 29 PRO 30 LEU 31 SER 32 VAL 33 LEU 34 ILE 35 ARG 36 PRO 37 LEU 38 PRO 39 SER 40 VAL 41 LEU 42 ASP 43 PRO 44 ALA 45 LYS 46 VAL 47 GLN 48 SER 49 LEU 50 VAL 51 ASP 52 THR 53 ILE 54 ARG 55 GLU 56 ASP 57 PRO 58 ASP 59 SER 60 VAL 61 PRO 62 PRO 63 ILE 64 ASP 65 VAL 66 LEU 67 TRP 68 ILE 69 LYS 70 GLY 71 ALA 72 GLN 73 GLY 74 GLY 75 ASP 76 TYR 77 PHE 78 TYR 79 SER 80 PHE 81 GLY 82 GLY 83 CYS 84 HIS 85 ARG 86 TYR 87 ALA 88 ALA 89 TYR 90 GLN 91 GLN 92 LEU 93 GLN 94 ARG 95 GLU 96 THR 97 ILE 98 PRO 99 ALA 100 LYS 101 LEU 102 VAL 103 GLN 104 SER 105 THR 106 LEU 107 SER 108 ASP 109 LEU 110 ARG 111 VAL 112 TYR 113 LEU 114 GLY 115 ALA 116 SER 117 THR 118 PRO 119 ASP 120 LEU 121 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1XW3 "Crystal Structure Of Human Sulfiredoxin (srx)" 87.60 110 100.00 100.00 1.00e-68 PDB 1XW4 "Crystal Structure Of Human Sulfiredoxin (Srx) In Complex With Adp" 87.60 110 99.06 99.06 3.95e-67 PDB 1YZS "Solution Structure Of Human Sulfiredoxin (Srx)" 100.00 121 100.00 100.00 8.83e-80 PDB 2B6F "Solution Structure Of Human Sulfiredoxin (Srx)" 100.00 121 100.00 100.00 8.83e-80 PDB 2RII "Crystal Structure Of Human Peroxiredoxin I In Complex With Sulfiredoxin" 87.60 110 100.00 100.00 1.00e-68 PDB 3CYI "Crystal Structure Of Human Sulfiredoxin (Srx) In Complex With Atp:mg2+" 87.60 110 99.06 99.06 2.01e-67 PDB 3HY2 "Crystal Structure Of Sulfiredoxin In Complex With Peroxiredoxin I And Atp:mg2+" 87.60 110 98.11 98.11 6.37e-66 DBJ BAG34990 "unnamed protein product [Homo sapiens]" 100.00 137 100.00 100.00 9.79e-80 EMBL CAD38799 "hypothetical protein [Homo sapiens]" 100.00 137 100.00 100.00 9.79e-80 EMBL CAL38018 "hypothetical protein [synthetic construct]" 100.00 137 100.00 100.00 9.79e-80 EMBL CAL38719 "hypothetical protein [synthetic construct]" 100.00 137 100.00 100.00 9.79e-80 GB AAH17001 "SRXN1 protein, partial [Homo sapiens]" 100.00 130 100.00 100.00 8.89e-80 GB AAH32604 "Sulfiredoxin 1 homolog (S. cerevisiae) [Homo sapiens]" 100.00 137 100.00 100.00 9.79e-80 GB AAH47707 "Sulfiredoxin 1 homolog (S. cerevisiae) [Homo sapiens]" 100.00 137 100.00 100.00 9.79e-80 GB EFB29583 "hypothetical protein PANDA_014961 [Ailuropoda melanoleuca]" 80.17 97 100.00 100.00 2.98e-62 REF NP_542763 "sulfiredoxin-1 [Homo sapiens]" 100.00 137 100.00 100.00 9.79e-80 REF XP_002830202 "PREDICTED: sulfiredoxin-1 [Pongo abelii]" 100.00 137 98.35 99.17 7.45e-78 REF XP_002925451 "PREDICTED: sulfiredoxin-1-like [Ailuropoda melanoleuca]" 80.17 169 100.00 100.00 3.58e-61 REF XP_003273506 "PREDICTED: sulfiredoxin-1 [Nomascus leucogenys]" 100.00 161 98.35 99.17 1.52e-78 REF XP_003476813 "PREDICTED: sulfiredoxin-1 [Cavia porcellus]" 86.78 139 97.14 99.05 1.58e-65 SP Q9BYN0 "RecName: Full=Sulfiredoxin-1 [Homo sapiens]" 100.00 137 100.00 100.00 9.79e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $srx human 9606 Eukaryota Metazoa homo sapiens 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 $srx 'recombinant technology' 'E. coli' . . . . 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 $srx 0.7 mM [U-15N] 'sodium phosphate' 50 mM . NaCl 100 mM . DTT 2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $srx 0.7 mM '[U-15N; U-13C]' 'sodium phosphate' 50 mM . NaCl 100 mM . DTT 2 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version '2.3 rev 2004.184.22.03' loop_ _Vendor _Address _Electronic_address NIH . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_15N_edited_1H_NOESY_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_1H_NOESY_HSQC _Sample_label $sample_1 save_ save_1H13C_CT_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_CT_HSQC _Sample_label $sample_2 save_ save_1H13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HMQC _Sample_label $sample_2 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_13C_edited_1H_NOESY_shortCT_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_1H_NOESY_shortCT_HSQC _Sample_label $sample_2 save_ save_13C_edited_1H_NOESY_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_1H_NOESY_HMQC _Sample_label . save_ save_13C_edited_1H_NOESY_shortCT_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_1H_NOESY_shortCT_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_edited_1H_NOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N_edited_1H_NOESY_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_HMQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HMQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_CT_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_CT_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_edited_1H_NOESY_HMQC _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_1H_NOESY_HMQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 .1 pH temperature 300 .1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 external indirect . . . 0.25144952 TSP H 1 'methyl protons' ppm 0 external direct . . . 1 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.10132905 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15N_HSQC 15N_edited_1H_NOESY_HSQC 1H13C_CT_HSQC 1H13C_HMQC HNCACB CBCA(CO)NH 13C_edited_1H_NOESY_shortCT_HSQC 13C_edited_1H_NOESY_HMQC stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'srx monomer' _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 CA C 44.55 0.3 1 2 2 2 ALA H H 7.99 0.02 1 3 2 2 ALA HA H 4.58 0.02 1 4 2 2 ALA HB H 1.34 0.02 1 5 2 2 ALA CA C 50.81 0.3 1 6 2 2 ALA CB C 18.66 0.3 1 7 2 2 ALA N N 124.67 0.1 1 8 3 3 PRO HA H 4.39 0.02 1 9 3 3 PRO HD2 H 3.62 0.02 2 10 3 3 PRO HD3 H 3.77 0.02 2 11 3 3 PRO CA C 62.90 0.3 1 12 3 3 PRO CB C 31.72 0.3 1 13 3 3 PRO CD C 50.81 0.3 1 14 4 4 GLU H H 8.52 0.02 1 15 4 4 GLU HA H 4.28 0.02 1 16 4 4 GLU HB2 H 2.04 0.02 2 17 4 4 GLU HB3 H 1.92 0.02 2 18 4 4 GLU HG2 H 2.27 0.02 1 19 4 4 GLU HG3 H 2.27 0.02 1 20 4 4 GLU CA C 56.99 0.02 1 21 4 4 GLU CB C 30.97 0.02 1 22 4 4 GLU CG C 36.82 0.02 1 23 4 4 GLU N N 121.71 0.1 1 24 5 5 GLY H H 8.21 0.02 1 25 5 5 GLY HA2 H 4.08 0.02 1 26 5 5 GLY HA3 H 4.08 0.02 1 27 5 5 GLY CA C 44.28 0.3 1 28 5 5 GLY N N 110.85 0.1 1 29 6 6 PRO HA H 4.45 0.02 1 30 6 6 PRO HB2 H 2.27 0.02 2 31 6 6 PRO HB3 H 1.98 0.02 2 32 6 6 PRO HD2 H 3.62 0.02 5 33 6 6 PRO HD3 H 3.59 0.02 5 34 6 6 PRO CA C 62.90 0.3 1 35 6 6 PRO CB C 32.04 0.3 1 36 6 6 PRO CD C 49.85 0.3 5 37 7 7 GLY H H 8.30 0.02 1 38 7 7 GLY HA2 H 4.06 0.02 1 39 7 7 GLY HA3 H 4.06 0.02 1 40 7 7 GLY CA C 44.26 0.3 1 41 7 7 GLY N N 109.87 0.1 1 42 8 8 PRO HA H 4.42 0.02 5 43 8 8 PRO HD2 H 3.63 0.02 5 44 8 8 PRO HD3 H 3.59 0.02 5 45 8 8 PRO CA C 62.90 0.3 1 46 8 8 PRO CB C 32.15 0.3 1 47 8 8 PRO CD C 49.84 0.3 5 48 9 9 SER H H 8.50 0.02 1 49 9 9 SER HA H 4.44 0.02 1 50 9 9 SER HB2 H 3.88 0.02 9 51 9 9 SER HB3 H 3.88 0.02 9 52 9 9 SER CA C 58.46 0.3 1 53 9 9 SER CB C 63.70 0.3 1 54 9 9 SER N N 117.02 0.1 1 55 10 10 GLY H H 8.41 0.02 1 56 10 10 GLY HA2 H 3.96 0.02 5 57 10 10 GLY HA3 H 3.96 0.02 5 58 10 10 GLY CA C 45.35 0.3 1 59 10 10 GLY N N 111.84 0.02 1 60 11 11 GLY H H 8.18 0.02 1 61 11 11 GLY HA2 H 3.96 0.02 5 62 11 11 GLY HA3 H 3.96 0.02 5 63 11 11 GLY CA C 44.84 0.3 1 64 11 11 GLY N N 109.62 0.1 1 65 12 12 ALA H H 8.24 0.02 1 66 12 12 ALA HA H 4.30 0.02 1 67 12 12 ALA HB H 1.35 0.02 1 68 12 12 ALA CA C 53.09 0.3 1 69 12 12 ALA CB C 18.87 0.3 1 70 12 12 ALA N N 124.67 0.1 1 71 13 13 GLN H H 8.44 0.02 1 72 13 13 GLN HA H 4.18 0.02 1 73 13 13 GLN HB2 H 1.98 0.02 1 74 13 13 GLN HB3 H 2.13 0.02 1 75 13 13 GLN HG2 H 2.35 0.02 1 76 13 13 GLN HG3 H 2.35 0.02 1 77 13 13 GLN HE21 H 6.83 0.02 1 78 13 13 GLN HE22 H 7.48 0.02 1 79 13 13 GLN CA C 57.32 0.3 1 80 13 13 GLN CB C 29.67 0.3 1 81 13 13 GLN CG C 34.22 0.3 1 82 13 13 GLN N N 120.23 0.1 1 83 13 13 GLN NE2 N 113.32 0.1 1 84 14 14 GLY H H 8.38 0.02 1 85 14 14 GLY HA2 H 3.97 0.02 5 86 14 14 GLY HA3 H 3.96 0.02 5 87 14 14 GLY CA C 45.15 0.3 1 88 14 14 GLY N N 110.61 0.1 1 89 15 15 GLY H H 8.26 0.02 1 90 15 15 GLY HA2 H 3.94 0.02 5 91 15 15 GLY HA3 H 3.94 0.02 5 92 15 15 GLY CA C 44.98 0.3 1 93 15 15 GLY N N 109.62 0.1 1 94 16 16 SER H H 8.24 0.02 1 95 16 16 SER HA H 4.48 0.02 1 96 16 16 SER HB2 H 3.83 0.02 2 97 16 16 SER HB3 H 3.81 0.02 2 98 16 16 SER CA C 58.62 0.3 1 99 16 16 SER CB C 64.47 0.3 1 100 16 16 SER N N 116.28 0.1 1 101 17 17 ILE H H 8.14 0.02 1 102 17 17 ILE HA H 4.10 0.02 1 103 17 17 ILE HB H 1.76 0.02 1 104 17 17 ILE HG12 H 1.22 0.02 2 105 17 17 ILE HG13 H 1.03 0.02 2 106 17 17 ILE HG2 H 0.74 0.02 1 107 17 17 ILE HD1 H 0.73 0.02 1 108 17 17 ILE CA C 61.87 0.3 1 109 17 17 ILE CB C 38.77 0.3 1 110 17 17 ILE CG1 C 27.39 0.3 1 111 17 17 ILE CG2 C 17.45 0.3 1 112 17 17 ILE CD1 C 13.60 0.3 1 113 17 17 ILE N N 122.70 0.1 1 114 18 18 HIS H H 8.22 0.02 1 115 18 18 HIS HA H 4.65 0.02 1 116 18 18 HIS HB2 H 3.11 0.02 2 117 18 18 HIS HB3 H 2.99 0.02 2 118 18 18 HIS HD2 H 6.93 0.02 1 119 18 18 HIS HE1 H 7.67 0.02 1 120 18 18 HIS CA C 56.66 0.3 1 121 18 18 HIS CB C 31.62 0.3 1 122 18 18 HIS CD2 C 120.78 0.3 1 123 18 18 HIS CE1 C 139.53 0.3 1 124 18 18 HIS N N 123.68 0.1 1 125 19 19 SER H H 8.28 0.02 1 126 19 19 SER HA H 4.38 0.02 1 127 19 19 SER HB2 H 3.88 0.02 2 128 19 19 SER HB3 H 3.85 0.02 2 129 19 19 SER CA C 59.27 0.3 1 130 19 19 SER CB C 64.15 0.3 1 131 19 19 SER N N 117.27 0.1 1 132 20 20 GLY H H 8.53 0.02 1 133 20 20 GLY HA2 H 3.97 0.02 5 134 20 20 GLY HA3 H 3.96 0.02 5 135 20 20 GLY CA C 45.61 0.3 1 136 20 20 GLY N N 111.84 0.1 1 137 21 21 ARG H H 8.10 0.02 1 138 21 21 ARG HA H 4.38 0.02 1 139 21 21 ARG HB2 H 1.86 0.02 2 140 21 21 ARG HB3 H 1.75 0.02 2 141 21 21 ARG HG2 H 1.62 0.02 2 142 21 21 ARG HG3 H 1.61 0.02 2 143 21 21 ARG HD2 H 3.19 0.02 2 144 21 21 ARG HD3 H 3.18 0.02 2 145 21 21 ARG CA C 56.34 0.3 1 146 21 21 ARG CB C 31.29 0.3 1 147 21 21 ARG CG C 27.72 0.3 1 148 21 21 ARG CD C 43.65 0.3 1 149 21 21 ARG N N 121.22 0.1 1 150 22 22 ILE H H 8.22 0.02 1 151 22 22 ILE HA H 4.17 0.02 1 152 22 22 ILE HB H 1.88 0.02 1 153 22 22 ILE HG12 H 1.50 0.02 2 154 22 22 ILE HG13 H 1.20 0.02 2 155 22 22 ILE HG2 H 0.91 0.02 1 156 22 22 ILE HD1 H 0.86 0.02 1 157 22 22 ILE CA C 61.54 0.3 1 158 22 22 ILE CB C 39.10 0.3 1 159 22 22 ILE CG1 C 27.72 0.3 1 160 22 22 ILE CG2 C 17.96 0.3 1 161 22 22 ILE CD1 C 13.35 0.3 1 162 22 22 ILE N N 123.19 0.1 1 163 23 23 ALA H H 8.44 0.02 1 164 23 23 ALA HA H 4.55 0.02 1 165 23 23 ALA HB H 1.35 0.02 1 166 23 23 ALA CA C 52.44 0.3 1 167 23 23 ALA CB C 20.56 0.3 1 168 23 23 ALA N N 129.36 0.1 1 169 24 24 ALA H H 8.21 0.02 1 170 24 24 ALA HA H 4.39 0.02 1 171 24 24 ALA HB H 1.40 0.02 1 172 24 24 ALA CA C 52.76 0.3 1 173 24 24 ALA CB C 20.89 0.3 1 174 24 24 ALA N N 123.68 0.1 1 175 25 25 VAL H H 7.97 0.02 1 176 25 25 VAL HA H 4.60 0.02 1 177 25 25 VAL HB H 1.82 0.02 1 178 25 25 VAL HG1 H 0.83 0.02 2 179 25 25 VAL HG2 H 0.77 0.02 2 180 25 25 VAL CA C 62.19 0.3 1 181 25 25 VAL CB C 33.57 0.3 1 182 25 25 VAL CG1 C 22.19 0.3 2 183 25 25 VAL CG2 C 21.54 0.3 2 184 25 25 VAL N N 120.97 0.1 1 185 26 26 HIS H H 9.20 0.02 1 186 26 26 HIS HA H 4.63 0.02 1 187 26 26 HIS HB2 H 2.80 0.02 1 188 26 26 HIS HB3 H 2.53 0.02 1 189 26 26 HIS HD2 H 6.71 0.02 1 190 26 26 HIS HE1 H 7.64 0.02 1 191 26 26 HIS CA C 55.36 0.3 1 192 26 26 HIS CB C 34.55 0.3 1 193 26 26 HIS CD2 C 121.25 0.3 1 194 26 26 HIS CE1 C 139.53 0.3 1 195 26 26 HIS N N 126.89 0.1 1 196 27 27 ASN H H 8.59 0.02 1 197 27 27 ASN HA H 4.88 0.02 1 198 27 27 ASN HB2 H 2.57 0.02 2 199 27 27 ASN HB3 H 2.13 0.02 2 200 27 27 ASN HD21 H 6.78 0.02 1 201 27 27 ASN HD22 H 7.45 0.02 1 202 27 27 ASN CA C 50.09 0.02 1 203 27 27 ASN CB C 38.45 0.02 1 204 27 27 ASN N N 122.45 0.02 1 205 27 27 ASN ND2 N 114.55 0.1 1 206 28 28 VAL H H 8.40 0.02 1 207 28 28 VAL HA H 4.30 0.02 1 208 28 28 VAL HB H 1.59 0.02 1 209 28 28 VAL HG1 H 0.48 0.02 2 210 28 28 VAL HG2 H 0.48 0.02 2 211 28 28 VAL CA C 58.94 0.3 1 212 28 28 VAL CB C 34.22 0.3 1 213 28 28 VAL CG1 C 21.21 0.3 1 214 28 28 VAL CG2 C 21.21 0.3 1 215 28 28 VAL N N 125.41 0.1 1 216 29 29 PRO HA H 4.75 0.02 1 217 29 29 PRO HB2 H 2.35 0.02 2 218 29 29 PRO HB3 H 1.79 0.02 2 219 29 29 PRO HG2 H 2.00 0.02 2 220 29 29 PRO HG3 H 1.80 0.02 2 221 29 29 PRO HD2 H 3.22 0.02 2 222 29 29 PRO HD3 H 3.75 0.02 2 223 29 29 PRO CA C 62.84 0.3 1 224 29 29 PRO CB C 31.94 0.3 1 225 29 29 PRO CG C 28.37 0.3 1 226 29 29 PRO CD C 51.46 0.3 1 227 30 30 LEU H H 8.00 0.02 1 228 30 30 LEU HA H 3.76 0.02 1 229 30 30 LEU HB2 H 1.54 0.02 2 230 30 30 LEU HB3 H 1.39 0.02 2 231 30 30 LEU HG H 1.25 0.02 1 232 30 30 LEU HD1 H 0.41 0.02 2 233 30 30 LEU HD2 H 0.52 0.02 2 234 30 30 LEU CA C 59.92 0.3 1 235 30 30 LEU CB C 41.70 0.3 1 236 30 30 LEU CG C 29.99 0.3 1 237 30 30 LEU CD1 C 25.76 0.3 1 238 30 30 LEU CD2 C 25.76 0.3 1 239 30 30 LEU N N 126.40 0.1 1 240 31 31 SER H H 8.32 0.02 1 241 31 31 SER HA H 4.13 0.02 1 242 31 31 SER HB2 H 3.96 0.02 2 243 31 31 SER HB3 H 3.82 0.02 2 244 31 31 SER CA C 60.57 0.3 1 245 31 31 SER CB C 63.50 0.3 1 246 31 31 SER N N 110.61 0.1 1 247 32 32 VAL H H 7.00 0.02 1 248 32 32 VAL HA H 4.39 0.02 1 249 32 32 VAL HB H 2.27 0.02 1 250 32 32 VAL HG1 H 0.81 0.02 2 251 32 32 VAL HG2 H 0.78 0.02 2 252 32 32 VAL CA C 61.54 0.3 1 253 32 32 VAL CB C 32.59 0.3 1 254 32 32 VAL CG1 C 21.21 0.3 2 255 32 32 VAL CG2 C 20.23 0.3 2 256 32 32 VAL N N 115.79 0.1 1 257 33 33 LEU H H 6.89 0.02 1 258 33 33 LEU HA H 4.22 0.02 1 259 33 33 LEU HB2 H 1.76 0.02 2 260 33 33 LEU HB3 H 0.91 0.02 2 261 33 33 LEU HG H 1.68 0.02 1 262 33 33 LEU HD1 H 0.78 0.02 2 263 33 33 LEU HD2 H 0.57 0.02 2 264 33 33 LEU CA C 55.36 0.3 1 265 33 33 LEU CB C 42.68 0.3 1 266 33 33 LEU CG C 26.74 0.3 1 267 33 33 LEU CD1 C 26.41 0.3 2 268 33 33 LEU CD2 C 25.11 0.3 2 269 33 33 LEU N N 120.48 0.1 1 270 34 34 ILE H H 8.99 0.02 1 271 34 34 ILE HA H 3.80 0.02 1 272 34 34 ILE HB H 0.70 0.02 1 273 34 34 ILE HG12 H 1.54 0.02 2 274 34 34 ILE HG13 H 0.67 0.02 2 275 34 34 ILE HG2 H 0.52 0.02 1 276 34 34 ILE HD1 H 0.59 0.02 1 277 34 34 ILE CA C 61.87 0.3 1 278 34 34 ILE CB C 38.12 0.3 1 279 34 34 ILE CG1 C 27.07 0.3 1 280 34 34 ILE CG2 C 19.26 0.3 1 281 34 34 ILE CD1 C 14.65 0.3 1 282 34 34 ILE N N 128.86 0.1 1 283 35 35 ARG H H 8.42 0.02 1 284 35 35 ARG HA H 4.91 0.02 1 285 35 35 ARG HB2 H 1.49 0.02 2 286 35 35 ARG HB3 H 1.42 0.02 2 287 35 35 ARG HG2 H 1.22 0.02 2 288 35 35 ARG HG3 H 0.94 0.02 2 289 35 35 ARG HD2 H 2.20 0.02 2 290 35 35 ARG HD3 H 2.06 0.02 2 291 35 35 ARG HE H 6.75 0.02 1 292 35 35 ARG CA C 53.09 0.3 1 293 35 35 ARG CB C 29.67 0.3 1 294 35 35 ARG CG C 27.07 0.3 1 295 35 35 ARG CD C 42.03 0.3 1 296 35 35 ARG N N 127.88 0.1 1 297 35 35 ARG NE N 85.0 0.1 1 298 36 36 PRO HA H 4.40 0.02 1 299 36 36 PRO HB2 H 2.53 0.02 2 300 36 36 PRO HB3 H 1.97 0.02 2 301 36 36 PRO HG2 H 2.03 0.02 1 302 36 36 PRO HG3 H 2.03 0.02 1 303 36 36 PRO HD2 H 3.11 0.02 2 304 36 36 PRO HD3 H 3.56 0.02 2 305 36 36 PRO CA C 64.15 0.3 1 306 36 36 PRO CB C 33.90 0.3 1 307 36 36 PRO CG C 28.69 0.3 1 308 36 36 PRO CD C 49.83 0.3 1 309 37 37 LEU H H 8.34 0.02 1 310 37 37 LEU HA H 4.93 0.02 1 311 37 37 LEU HB2 H 1.87 0.02 2 312 37 37 LEU HB3 H 1.63 0.02 2 313 37 37 LEU HG H 1.66 0.02 1 314 37 37 LEU HD1 H 1.16 0.02 2 315 37 37 LEU HD2 H 1.02 0.02 2 316 37 37 LEU CA C 52.44 0.3 1 317 37 37 LEU CB C 42.68 0.3 1 318 37 37 LEU CD1 C 26.41 0.3 2 319 37 37 LEU CD2 C 23.16 0.3 2 320 37 37 LEU N N 119.24 0.1 1 321 38 38 PRO HA H 4.43 0.02 1 322 38 38 PRO HB2 H 2.22 0.02 2 323 38 38 PRO HB3 H 1.95 0.02 2 324 38 38 PRO HG2 H 1.68 0.02 1 325 38 38 PRO HG3 H 1.68 0.02 1 326 38 38 PRO HD2 H 3.61 0.02 2 327 38 38 PRO HD3 H 3.70 0.02 2 328 38 38 PRO CA C 63.50 0.3 1 329 38 38 PRO CB C 32.59 0.3 1 330 38 38 PRO CD C 50.81 0.3 1 331 39 39 SER H H 8.80 0.02 1 332 39 39 SER HA H 4.63 0.02 1 333 39 39 SER HB2 H 3.77 0.02 2 334 39 39 SER HB3 H 3.73 0.02 2 335 39 39 SER CA C 58.29 0.3 1 336 39 39 SER CB C 64.88 0.3 1 337 39 39 SER N N 120.36 0.1 1 338 40 40 VAL H H 8.32 0.02 1 339 40 40 VAL HA H 3.96 0.02 1 340 40 40 VAL HB H 1.96 0.02 1 341 40 40 VAL HG1 H 0.96 0.02 2 342 40 40 VAL HG2 H 0.91 0.02 2 343 40 40 VAL CA C 63.50 0.3 1 344 40 40 VAL CB C 32.59 0.3 1 345 40 40 VAL CG1 C 21.54 0.3 1 346 40 40 VAL CG2 C 21.54 0.3 1 347 40 40 VAL N N 125.16 0.1 1 348 41 41 LEU H H 8.34 0.02 1 349 41 41 LEU HA H 4.44 0.02 1 350 41 41 LEU HB2 H 1.57 0.02 2 351 41 41 LEU HB3 H 0.90 0.02 2 352 41 41 LEU HG H 1.38 0.02 1 353 41 41 LEU HD1 H 0.70 0.02 2 354 41 41 LEU HD2 H 0.00 0.02 2 355 41 41 LEU CA C 53.74 0.3 1 356 41 41 LEU CB C 43.98 0.3 1 357 41 41 LEU CG C 26.74 0.3 1 358 41 41 LEU CD1 C 26.41 0.3 2 359 41 41 LEU CD2 C 22.51 0.3 2 360 41 41 LEU N N 128.12 0.1 1 361 42 42 ASP H H 11.55 0.02 1 362 42 42 ASP HA H 5.14 0.02 1 363 42 42 ASP HB2 H 3.12 0.02 2 364 42 42 ASP HB3 H 2.77 0.02 2 365 42 42 ASP CA C 51.14 0.3 1 366 42 42 ASP CB C 41.70 0.3 1 367 42 42 ASP N N 128.41 0.1 1 368 43 43 PRO HA H 4.27 0.02 1 369 43 43 PRO HB2 H 2.42 0.02 2 370 43 43 PRO HB3 H 2.06 0.02 2 371 43 43 PRO HG2 H 2.17 0.02 2 372 43 43 PRO HG3 H 2.07 0.02 2 373 43 43 PRO HD2 H 4.07 0.02 2 374 43 43 PRO HD3 H 4.19 0.02 2 375 43 43 PRO CA C 65.30 0.3 1 376 43 43 PRO CB C 32.59 0.3 1 377 43 43 PRO CG C 27.72 0.3 1 378 43 43 PRO CD C 51.79 0.3 1 379 44 44 ALA H H 8.06 0.02 1 380 44 44 ALA HA H 4.21 0.02 1 381 44 44 ALA HB H 1.47 0.02 1 382 44 44 ALA CA C 55.04 0.3 1 383 44 44 ALA CB C 18.61 0.3 1 384 44 44 ALA N N 121.71 0.1 1 385 45 45 LYS H H 7.41 0.02 1 386 45 45 LYS HA H 4.10 0.02 1 387 45 45 LYS HB2 H 1.96 0.02 2 388 45 45 LYS HB3 H 1.69 0.02 2 389 45 45 LYS HG2 H 1.31 0.02 2 390 45 45 LYS HG3 H 0.99 0.02 2 391 45 45 LYS HD2 H 1.20 0.02 2 392 45 45 LYS HD3 H 0.85 0.02 2 393 45 45 LYS HE2 H 2.64 0.02 1 394 45 45 LYS HE3 H 2.64 0.02 1 395 45 45 LYS CA C 59.27 0.3 1 396 45 45 LYS CB C 32.59 0.3 1 397 45 45 LYS CG C 25.76 0.3 1 398 45 45 LYS CD C 29.02 0.3 1 399 45 45 LYS CE C 42.03 0.3 1 400 45 45 LYS N N 122.45 0.1 1 401 46 46 VAL H H 7.85 0.02 1 402 46 46 VAL HA H 3.55 0.02 1 403 46 46 VAL HB H 2.27 0.02 1 404 46 46 VAL HG1 H 1.29 0.02 2 405 46 46 VAL HG2 H 0.84 0.02 2 406 46 46 VAL CA C 68.60 0.3 1 407 46 46 VAL CB C 32.59 0.3 1 408 46 46 VAL CG1 C 24.79 0.3 2 409 46 46 VAL CG2 C 21.21 0.3 2 410 46 46 VAL N N 119.00 0.1 1 411 47 47 GLN H H 7.83 0.02 1 412 47 47 GLN HA H 3.84 0.02 1 413 47 47 GLN HB2 H 2.17 0.02 2 414 47 47 GLN HB3 H 2.09 0.02 2 415 47 47 GLN HG2 H 2.44 0.02 2 416 47 47 GLN HG3 H 2.36 0.02 2 417 47 47 GLN HE21 H 6.83 0.02 1 418 47 47 GLN HE22 H 7.48 0.02 1 419 47 47 GLN CA C 58.94 0.3 1 420 47 47 GLN CB C 28.37 0.3 1 421 47 47 GLN CG C 33.90 0.3 1 422 47 47 GLN N N 117.76 0.1 1 423 47 47 GLN NE2 N 115.79 0.1 1 424 48 48 SER H H 7.90 0.02 1 425 48 48 SER HA H 4.31 0.02 1 426 48 48 SER HB2 H 3.97 0.02 1 427 48 48 SER HB3 H 3.97 0.02 1 428 48 48 SER CA C 61.87 0.3 1 429 48 48 SER CB C 63.50 0.3 1 430 48 48 SER N N 114.55 0.1 1 431 49 49 LEU H H 7.99 0.02 1 432 49 49 LEU HA H 4.02 0.02 1 433 49 49 LEU HB2 H 2.12 0.02 2 434 49 49 LEU HB3 H 1.09 0.02 2 435 49 49 LEU HG H 1.73 0.02 1 436 49 49 LEU HD1 H 0.89 0.02 2 437 49 49 LEU HD2 H 0.82 0.02 2 438 49 49 LEU CA C 58.62 0.3 1 439 49 49 LEU CB C 43.00 0.3 1 440 49 49 LEU CG C 28.04 0.3 1 441 49 49 LEU CD1 C 24.14 0.3 2 442 49 49 LEU CD2 C 27.72 0.3 2 443 49 49 LEU N N 124.42 0.1 1 444 50 50 VAL H H 8.55 0.02 1 445 50 50 VAL HA H 3.25 0.02 1 446 50 50 VAL HB H 2.27 0.02 1 447 50 50 VAL HG1 H 0.99 0.02 2 448 50 50 VAL HG2 H 0.83 0.02 2 449 50 50 VAL CA C 68.30 0.3 1 450 50 50 VAL CB C 31.62 0.3 1 451 50 50 VAL CG1 C 24.14 0.3 2 452 50 50 VAL CG2 C 21.21 0.3 2 453 50 50 VAL N N 122.20 0.1 1 454 51 51 ASP H H 7.68 0.02 1 455 51 51 ASP HA H 4.31 0.02 1 456 51 51 ASP HB2 H 2.76 0.02 2 457 51 51 ASP HB3 H 2.64 0.02 2 458 51 51 ASP CA C 57.97 0.3 1 459 51 51 ASP CB C 40.40 0.3 1 460 51 51 ASP N N 117.76 0.1 1 461 52 52 THR H H 7.98 0.02 1 462 52 52 THR HA H 3.90 0.02 1 463 52 52 THR HB H 4.09 0.02 1 464 52 52 THR HG2 H 1.13 0.02 1 465 52 52 THR CA C 67.50 0.3 1 466 52 52 THR CB C 69.11 0.3 1 467 52 52 THR CG2 C 22.84 0.3 1 468 52 52 THR N N 118.26 0.1 1 469 53 53 ILE H H 9.12 0.02 1 470 53 53 ILE HA H 3.20 0.02 1 471 53 53 ILE HB H 1.46 0.02 1 472 53 53 ILE HG12 H 1.68 0.02 2 473 53 53 ILE HG13 H 0.82 0.02 2 474 53 53 ILE HG2 H 0.41 0.02 1 475 53 53 ILE HD1 H 0.33 0.02 1 476 53 53 ILE CA C 66.20 0.3 1 477 53 53 ILE CB C 38.45 0.3 1 478 53 53 ILE CG1 C 30.97 0.3 1 479 53 53 ILE CG2 C 17.96 0.3 1 480 53 53 ILE CD1 C 16.33 0.3 1 481 53 53 ILE N N 123.93 0.1 1 482 54 54 ARG H H 7.66 0.02 1 483 54 54 ARG HA H 3.80 0.02 1 484 54 54 ARG HB2 H 1.92 0.02 2 485 54 54 ARG HB3 H 1.82 0.02 2 486 54 54 ARG HG2 H 1.82 0.02 2 487 54 54 ARG HG3 H 1.50 0.02 2 488 54 54 ARG HD2 H 3.19 0.02 2 489 54 54 ARG HD3 H 3.16 0.02 2 490 54 54 ARG CA C 60.24 0.3 1 491 54 54 ARG CB C 31.29 0.3 1 492 54 54 ARG CG C 28.69 0.3 1 493 54 54 ARG CD C 43.98 0.3 1 494 54 54 ARG N N 116.53 0.1 1 495 55 55 GLU H H 7.40 0.02 1 496 55 55 GLU HA H 4.29 0.02 1 497 55 55 GLU HB2 H 2.04 0.02 2 498 55 55 GLU HB3 H 1.93 0.02 2 499 55 55 GLU HG2 H 2.31 0.02 2 500 55 55 GLU HG3 H 2.25 0.02 2 501 55 55 GLU CA C 51.97 0.3 1 502 55 55 GLU CB C 31.94 0.3 1 503 55 55 GLU CG C 36.50 0.3 1 504 55 55 GLU N N 116.53 0.1 1 505 56 56 ASP H H 8.96 0.02 1 506 56 56 ASP HA H 4.99 0.02 1 507 56 56 ASP HB2 H 2.71 0.02 2 508 56 56 ASP HB3 H 2.49 0.02 2 509 56 56 ASP CA C 52.76 0.3 1 510 56 56 ASP CB C 41.38 0.3 1 511 56 56 ASP N N 118.50 0.1 1 512 57 57 PRO HA H 4.18 0.02 1 513 57 57 PRO HB2 H 2.58 0.02 2 514 57 57 PRO HB3 H 2.06 0.02 2 515 57 57 PRO HG2 H 2.10 0.02 2 516 57 57 PRO HG3 H 1.97 0.02 2 517 57 57 PRO HD2 H 3.49 0.02 2 518 57 57 PRO HD3 H 3.81 0.02 2 519 57 57 PRO CA C 65.80 0.3 1 520 57 57 PRO CB C 31.62 0.3 1 521 57 57 PRO CG C 27.72 0.3 1 522 57 57 PRO CD C 50.48 0.3 1 523 58 58 ASP H H 8.41 0.02 1 524 58 58 ASP HA H 4.48 0.02 1 525 58 58 ASP HB2 H 2.70 0.02 2 526 58 58 ASP HB3 H 2.64 0.02 2 527 58 58 ASP CA C 56.66 0.3 1 528 58 58 ASP CB C 40.73 0.3 1 529 58 58 ASP N N 118.01 0.1 1 530 59 59 SER H H 7.79 0.02 1 531 59 59 SER HA H 4.27 0.02 1 532 59 59 SER HB2 H 3.90 0.02 2 533 59 59 SER HB3 H 3.84 0.02 2 534 59 59 SER CA C 59.92 0.3 1 535 59 59 SER CB C 64.47 0.3 1 536 59 59 SER N N 114.80 0.1 1 537 60 60 VAL H H 7.38 0.02 1 538 60 60 VAL HA H 4.38 0.02 1 539 60 60 VAL HB H 2.22 0.02 1 540 60 60 VAL HG1 H 0.97 0.02 2 541 60 60 VAL HG2 H 0.85 0.02 2 542 60 60 VAL CA C 60.24 0.3 1 543 60 60 VAL CB C 32.92 0.3 1 544 60 60 VAL CG1 C 21.86 0.3 2 545 60 60 VAL CG2 C 22.19 0.3 2 546 60 60 VAL N N 126.15 0.1 1 547 61 61 PRO HA H 4.65 0.02 1 548 61 61 PRO HB2 H 2.35 0.02 2 549 61 61 PRO HB3 H 1.82 0.02 2 550 61 61 PRO HG2 H 2.08 0.02 2 551 61 61 PRO HG3 H 2.00 0.02 2 552 61 61 PRO HD2 H 3.69 0.02 2 553 61 61 PRO HD3 H 4.01 0.02 2 554 61 61 PRO CA C 61.87 0.3 1 555 61 61 PRO CB C 30.79 0.3 1 556 61 61 PRO CG C 28.04 0.3 1 557 61 61 PRO CD C 51.79 0.3 1 558 62 62 PRO HA H 4.31 0.02 1 559 62 62 PRO HB2 H 1.84 0.02 2 560 62 62 PRO HB3 H 1.68 0.02 2 561 62 62 PRO HG2 H 1.93 0.02 2 562 62 62 PRO HG3 H 1.89 0.02 2 563 62 62 PRO HD2 H 3.57 0.02 2 564 62 62 PRO HD3 H 3.82 0.02 2 565 62 62 PRO CA C 62.84 0.3 1 566 62 62 PRO CB C 32.27 0.3 1 567 62 62 PRO CG C 27.72 0.3 1 568 62 62 PRO CD C 51.14 0.3 1 569 63 63 ILE H H 7.89 0.02 1 570 63 63 ILE HA H 4.36 0.02 1 571 63 63 ILE HB H 2.03 0.02 1 572 63 63 ILE HG12 H 1.35 0.02 2 573 63 63 ILE HG13 H 1.06 0.02 2 574 63 63 ILE HG2 H 0.99 0.02 1 575 63 63 ILE HD1 H 0.73 0.02 1 576 63 63 ILE CA C 61.87 0.3 1 577 63 63 ILE CB C 39.10 0.3 1 578 63 63 ILE CG1 C 25.44 0.3 1 579 63 63 ILE CG2 C 19.58 0.3 1 580 63 63 ILE CD1 C 15.05 0.3 1 581 63 63 ILE N N 116.28 0.1 1 582 64 64 ASP H H 8.79 0.02 1 583 64 64 ASP HA H 5.14 0.02 1 584 64 64 ASP HB2 H 2.70 0.02 2 585 64 64 ASP HB3 H 2.52 0.02 2 586 64 64 ASP CA C 55.36 0.3 1 587 64 64 ASP CB C 42.03 0.3 1 588 64 64 ASP N N 122.45 0.1 1 589 65 65 VAL H H 9.06 0.02 1 590 65 65 VAL HA H 4.69 0.02 1 591 65 65 VAL HB H 1.88 0.02 1 592 65 65 VAL HG1 H 0.82 0.02 2 593 65 65 VAL HG2 H 0.70 0.02 2 594 65 65 VAL CA C 61.22 0.3 1 595 65 65 VAL CB C 36.17 0.3 1 596 65 65 VAL CG1 C 22.84 0.3 2 597 65 65 VAL CG2 C 24.46 0.3 2 598 65 65 VAL N N 128.12 0.1 1 599 66 66 LEU H H 9.34 0.02 1 600 66 66 LEU HA H 4.89 0.02 1 601 66 66 LEU HB2 H 1.96 0.02 2 602 66 66 LEU HB3 H 1.51 0.02 2 603 66 66 LEU HG H 1.98 0.02 1 604 66 66 LEU HD1 H 0.95 0.02 2 605 66 66 LEU HD2 H 0.90 0.02 2 606 66 66 LEU CA C 55.36 0.3 1 607 66 66 LEU CB C 42.68 0.3 1 608 66 66 LEU CG C 28.37 0.3 1 609 66 66 LEU CD1 C 26.09 0.3 2 610 66 66 LEU CD2 C 23.81 0.3 2 611 66 66 LEU N N 128.37 0.1 1 612 67 67 TRP H H 8.72 0.02 1 613 67 67 TRP HA H 5.65 0.02 1 614 67 67 TRP HB2 H 3.24 0.02 2 615 67 67 TRP HB3 H 2.76 0.02 2 616 67 67 TRP HD1 H 6.60 0.02 1 617 67 67 TRP HE1 H 10.81 0.02 1 618 67 67 TRP HE3 H 7.31 0.02 1 619 67 67 TRP HZ2 H 7.42 0.02 1 620 67 67 TRP HZ3 H 7.08 0.02 1 621 67 67 TRP HH2 H 7.19 0.02 1 622 67 67 TRP CA C 53.74 0.3 1 623 67 67 TRP CB C 30.64 0.3 1 624 67 67 TRP CD1 C 125.47 0.3 1 625 67 67 TRP CE3 C 120.78 0.3 1 626 67 67 TRP CZ2 C 114.69 0.3 1 627 67 67 TRP CZ3 C 122.19 0.3 1 628 67 67 TRP CH2 C 125.47 0.3 1 629 67 67 TRP N N 127.88 0.1 1 630 67 67 TRP NE1 N 130.65 0.1 1 631 68 68 ILE H H 9.39 0.02 1 632 68 68 ILE HA H 4.29 0.02 1 633 68 68 ILE HB H 1.62 0.02 1 634 68 68 ILE HG12 H 1.36 0.02 1 635 68 68 ILE HG13 H 0.88 0.02 1 636 68 68 ILE HG2 H 0.69 0.02 1 637 68 68 ILE HD1 H 0.63 0.02 1 638 68 68 ILE CA C 59.92 0.3 1 639 68 68 ILE CB C 41.70 0.3 1 640 68 68 ILE CG1 C 29.02 0.3 1 641 68 68 ILE CG2 C 18.61 0.3 1 642 68 68 ILE CD1 C 15.68 0.3 1 643 68 68 ILE N N 128.12 0.1 1 644 69 69 LYS H H 8.09 0.02 1 645 69 69 LYS HA H 5.31 0.02 1 646 69 69 LYS HB2 H 1.57 0.02 1 647 69 69 LYS HB3 H 1.57 0.02 1 648 69 69 LYS HG2 H 1.31 0.02 2 649 69 69 LYS HG3 H 1.19 0.02 2 650 69 69 LYS HD2 H 1.57 0.02 2 651 69 69 LYS HD3 H 1.44 0.02 2 652 69 69 LYS HE2 H 2.80 0.02 2 653 69 69 LYS HE3 H 2.67 0.02 2 654 69 69 LYS CA C 53.41 0.3 1 655 69 69 LYS CB C 33.57 0.3 1 656 69 69 LYS CG C 24.46 0.3 1 657 69 69 LYS CD C 28.69 0.3 1 658 69 69 LYS CE C 42.35 0.3 1 659 69 69 LYS N N 126.40 0.1 1 660 70 70 GLY H H 9.66 0.02 1 661 70 70 GLY HA2 H 3.98 0.02 2 662 70 70 GLY HA3 H 3.61 0.02 2 663 70 70 GLY CA C 44.63 0.3 1 664 70 70 GLY N N 110.36 0.1 1 665 71 71 ALA H H 8.74 0.02 1 666 71 71 ALA HA H 4.14 0.02 1 667 71 71 ALA HB H 1.56 0.02 1 668 71 71 ALA CA C 55.36 0.3 1 669 71 71 ALA CB C 19.58 0.3 1 670 71 71 ALA N N 123.68 0.1 1 671 72 72 GLN H H 9.62 0.02 1 672 72 72 GLN HA H 4.59 0.02 1 673 72 72 GLN HB2 H 2.46 0.02 2 674 72 72 GLN HB3 H 1.77 0.02 2 675 72 72 GLN HG2 H 2.48 0.02 2 676 72 72 GLN HG3 H 2.29 0.02 2 677 72 72 GLN HE21 H 6.79 0.02 1 678 72 72 GLN HE22 H 7.79 0.02 1 679 72 72 GLN CA C 55.04 0.3 1 680 72 72 GLN CB C 29.34 0.3 1 681 72 72 GLN CG C 34.55 0.3 1 682 72 72 GLN N N 116.28 0.1 1 683 72 72 GLN NE2 N 113.57 0.1 1 684 73 73 GLY H H 7.79 0.02 1 685 73 73 GLY HA2 H 4.31 0.02 2 686 73 73 GLY HA3 H 3.55 0.02 2 687 73 73 GLY CA C 45.61 0.3 1 688 73 73 GLY N N 108.14 0.1 1 689 74 74 GLY H H 9.05 0.02 1 690 74 74 GLY HA2 H 3.94 0.02 2 691 74 74 GLY HA3 H 3.87 0.02 2 692 74 74 GLY CA C 45.61 0.3 1 693 74 74 GLY N N 111.35 0.1 1 694 75 75 ASP H H 7.97 0.02 1 695 75 75 ASP HA H 5.12 0.02 1 696 75 75 ASP HB2 H 2.37 0.02 2 697 75 75 ASP HB3 H 2.11 0.02 2 698 75 75 ASP CA C 55.36 0.3 1 699 75 75 ASP CB C 45.28 0.3 1 700 75 75 ASP N N 120.72 0.1 1 701 76 76 TYR H H 8.65 0.02 1 702 76 76 TYR HA H 4.39 0.02 1 703 76 76 TYR HB2 H 2.85 0.02 2 704 76 76 TYR HB3 H 2.82 0.02 2 705 76 76 TYR HD1 H 6.97 0.02 1 706 76 76 TYR HD2 H 6.97 0.02 1 707 76 76 TYR HE1 H 6.60 0.02 1 708 76 76 TYR HE2 H 6.60 0.02 1 709 76 76 TYR CA C 57.64 0.3 1 710 76 76 TYR CB C 41.70 0.3 1 711 76 76 TYR CD1 C 134.38 0.3 1 712 76 76 TYR CD2 C 134.38 0.3 1 713 76 76 TYR CE1 C 117.97 0.3 1 714 76 76 TYR CE2 C 117.97 0.3 1 715 76 76 TYR N N 120.97 0.1 1 716 77 77 PHE H H 8.83 0.02 1 717 77 77 PHE HA H 5.35 0.02 1 718 77 77 PHE HB2 H 2.83 0.02 2 719 77 77 PHE HB3 H 2.48 0.02 2 720 77 77 PHE HD1 H 6.87 0.02 1 721 77 77 PHE HD2 H 6.87 0.02 1 722 77 77 PHE HE1 H 6.35 0.02 1 723 77 77 PHE HE2 H 6.35 0.02 1 724 77 77 PHE HZ H 6.38 0.02 1 725 77 77 PHE CA C 56.01 0.02 1 726 77 77 PHE CB C 40.08 0.02 1 727 77 77 PHE CD1 C 131.56 0.02 1 728 77 77 PHE CD2 C 131.56 0.02 1 729 77 77 PHE CE1 C 131.09 0.02 1 730 77 77 PHE CE2 C 131.09 0.02 1 731 77 77 PHE CZ C 128.75 0.02 1 732 77 77 PHE N N 123.19 0.1 1 733 78 78 TYR H H 9.23 0.02 1 734 78 78 TYR HA H 4.91 0.02 1 735 78 78 TYR HB2 H 2.88 0.02 2 736 78 78 TYR HB3 H 2.53 0.02 2 737 78 78 TYR HD1 H 6.66 0.02 1 738 78 78 TYR HD2 H 6.66 0.02 1 739 78 78 TYR HE1 H 6.60 0.02 1 740 78 78 TYR HE2 H 6.60 0.02 1 741 78 78 TYR CA C 57.97 0.3 1 742 78 78 TYR CB C 43.00 0.3 1 743 78 78 TYR CD1 C 132.50 0.3 1 744 78 78 TYR CD2 C 132.50 0.3 1 745 78 78 TYR CE1 C 118.91 0.3 1 746 78 78 TYR CE2 C 118.91 0.3 1 747 78 78 TYR N N 123.68 0.1 1 748 79 79 SER H H 8.37 0.02 1 749 79 79 SER HA H 4.86 0.02 1 750 79 79 SER HB2 H 3.45 0.02 2 751 79 79 SER HB3 H 3.19 0.02 2 752 79 79 SER HG H 5.58 0.02 1 753 79 79 SER CA C 56.66 0.3 1 754 79 79 SER CB C 64.88 0.3 1 755 79 79 SER N N 115.79 0.1 1 756 80 80 PHE H H 8.89 0.02 1 757 80 80 PHE HA H 4.59 0.02 1 758 80 80 PHE HB2 H 3.12 0.02 2 759 80 80 PHE HB3 H 2.37 0.02 2 760 80 80 PHE HD1 H 6.92 0.02 1 761 80 80 PHE HD2 H 6.92 0.02 1 762 80 80 PHE HE1 H 6.82 0.02 1 763 80 80 PHE HE2 H 6.82 0.02 1 764 80 80 PHE HZ H 6.78 0.02 1 765 80 80 PHE CA C 58.29 0.3 1 766 80 80 PHE CB C 41.05 0.3 1 767 80 80 PHE CD1 C 132.20 0.3 1 768 80 80 PHE CD2 C 132.20 0.3 1 769 80 80 PHE CE1 C 130.63 0.3 1 770 80 80 PHE CE2 C 130.63 0.3 1 771 80 80 PHE CZ C 127.49 0.3 1 772 80 80 PHE N N 127.14 0.1 1 773 81 81 GLY H H 8.43 0.02 1 774 81 81 GLY HA2 H 4.42 0.02 2 775 81 81 GLY HA3 H 4.16 0.02 2 776 81 81 GLY CA C 45.28 0.3 1 777 81 81 GLY N N 111.59 0.1 1 778 82 82 GLY H H 9.24 0.02 1 779 82 82 GLY HA2 H 4.60 0.02 2 780 82 82 GLY HA3 H 3.84 0.02 2 781 82 82 GLY CA C 48.21 0.3 1 782 82 82 GLY N N 111.59 0.1 1 783 83 83 CYS H H 7.93 0.02 1 784 83 83 CYS HA H 3.72 0.02 1 785 83 83 CYS HB2 H 2.82 0.02 2 786 83 83 CYS HB3 H 2.53 0.02 2 787 83 83 CYS CA C 62.84 0.3 1 788 83 83 CYS CB C 29.34 0.3 1 789 83 83 CYS N N 118.01 0.1 1 790 84 84 HIS H H 10.40 0.02 1 791 84 84 HIS HA H 4.05 0.02 1 792 84 84 HIS HB2 H 3.59 0.02 2 793 84 84 HIS HB3 H 2.82 0.02 2 794 84 84 HIS HD2 H 7.03 0.02 1 795 84 84 HIS HE1 H 7.82 0.02 1 796 84 84 HIS CA C 62.84 0.3 1 797 84 84 HIS CB C 27.72 0.3 1 798 84 84 HIS CD2 C 127.73 0.3 1 799 84 84 HIS CE1 C 138.59 0.3 1 800 84 84 HIS N N 123.44 0.1 1 801 85 85 ARG H H 9.68 0.02 1 802 85 85 ARG HA H 3.83 0.02 1 803 85 85 ARG HB2 H 1.89 0.02 2 804 85 85 ARG HB3 H 1.71 0.02 2 805 85 85 ARG HG2 H 1.66 0.02 1 806 85 85 ARG HG3 H 1.66 0.02 1 807 85 85 ARG HD2 H 3.30 0.02 2 808 85 85 ARG HD3 H 2.97 0.02 2 809 85 85 ARG CA C 61.54 0.3 1 810 85 85 ARG CB C 30.97 0.3 1 811 85 85 ARG CG C 29.34 0.3 1 812 85 85 ARG CD C 44.30 0.3 1 813 85 85 ARG N N 126.89 0.1 1 814 86 86 TYR H H 8.89 0.02 1 815 86 86 TYR HA H 3.75 0.02 1 816 86 86 TYR HB2 H 2.97 0.02 2 817 86 86 TYR HB3 H 2.80 0.02 2 818 86 86 TYR HD1 H 6.73 0.02 1 819 86 86 TYR HD2 H 6.73 0.02 1 820 86 86 TYR HE1 H 6.64 0.02 1 821 86 86 TYR HE2 H 6.64 0.02 1 822 86 86 TYR CA C 63.17 0.3 1 823 86 86 TYR CB C 38.77 0.3 1 824 86 86 TYR CD1 C 132.81 0.3 1 825 86 86 TYR CD2 C 132.81 0.3 1 826 86 86 TYR CE1 C 118.07 0.3 1 827 86 86 TYR CE2 C 118.07 0.3 1 828 86 86 TYR N N 124.67 0.1 1 829 87 87 ALA H H 7.99 0.02 1 830 87 87 ALA HA H 4.09 0.02 1 831 87 87 ALA HB H 1.57 0.02 1 832 87 87 ALA CA C 55.04 0.3 1 833 87 87 ALA CB C 19.58 0.3 1 834 87 87 ALA N N 124.67 0.1 1 835 88 88 ALA H H 8.68 0.02 1 836 88 88 ALA HA H 3.78 0.02 1 837 88 88 ALA HB H 1.41 0.02 1 838 88 88 ALA CA C 55.69 0.3 1 839 88 88 ALA CB C 20.23 0.3 1 840 88 88 ALA N N 123.93 0.1 1 841 89 89 TYR H H 8.35 0.02 1 842 89 89 TYR HA H 3.63 0.02 1 843 89 89 TYR HB2 H 2.93 0.02 2 844 89 89 TYR HB3 H 2.51 0.02 2 845 89 89 TYR HD1 H 7.30 0.02 1 846 89 89 TYR HD2 H 7.30 0.02 1 847 89 89 TYR HE1 H 6.70 0.02 1 848 89 89 TYR HE2 H 6.70 0.02 1 849 89 89 TYR CA C 64.47 0.3 1 850 89 89 TYR CB C 38.77 0.3 1 851 89 89 TYR CD1 C 133.52 0.3 3 852 89 89 TYR CD2 C 133.52 0.3 3 853 89 89 TYR CE1 C 119.37 0.3 1 854 89 89 TYR CE2 C 119.37 0.3 1 855 89 89 TYR N N 118.26 0.1 1 856 90 90 GLN H H 8.27 0.02 1 857 90 90 GLN HA H 3.92 0.02 1 858 90 90 GLN HB2 H 1.93 0.02 2 859 90 90 GLN HB3 H 1.83 0.02 2 860 90 90 GLN HG2 H 2.08 0.02 2 861 90 90 GLN HG3 H 1.92 0.02 2 862 90 90 GLN HE21 H 6.79 0.02 1 863 90 90 GLN HE22 H 7.17 0.02 1 864 90 90 GLN CA C 59.59 0.3 1 865 90 90 GLN CB C 29.34 0.3 1 866 90 90 GLN CG C 34.55 0.3 1 867 90 90 GLN N N 118.50 0.1 1 868 90 90 GLN NE2 N 112.58 0.1 1 869 91 91 GLN H H 8.49 0.02 1 870 91 91 GLN HA H 3.94 0.02 1 871 91 91 GLN HB2 H 2.17 0.02 2 872 91 91 GLN HB3 H 2.03 0.02 2 873 91 91 GLN HG2 H 2.39 0.02 2 874 91 91 GLN HG3 H 2.26 0.02 2 875 91 91 GLN HE21 H 6.91 0.02 1 876 91 91 GLN HE22 H 7.47 0.02 1 877 91 91 GLN CA C 59.59 0.3 1 878 91 91 GLN CB C 28.37 0.3 1 879 91 91 GLN CG C 34.55 0.3 1 880 91 91 GLN N N 124.18 0.1 1 881 91 91 GLN NE2 N 111.84 0.1 1 882 92 92 LEU H H 7.56 0.02 1 883 92 92 LEU HA H 4.13 0.02 1 884 92 92 LEU HB2 H 1.67 0.02 2 885 92 92 LEU HB3 H 1.51 0.02 2 886 92 92 LEU HG H 1.60 0.02 1 887 92 92 LEU HD1 H 0.81 0.02 2 888 92 92 LEU HD2 H 0.60 0.02 2 889 92 92 LEU CA C 55.36 0.3 1 890 92 92 LEU CB C 43.98 0.3 1 891 92 92 LEU CG C 27.07 0.3 1 892 92 92 LEU CD1 C 23.16 0.3 2 893 92 92 LEU CD2 C 26.09 0.3 2 894 92 92 LEU N N 118.50 0.1 1 895 93 93 GLN H H 8.04 0.02 1 896 93 93 GLN HA H 3.87 0.02 1 897 93 93 GLN HB2 H 2.25 0.02 2 898 93 93 GLN HB3 H 2.20 0.02 2 899 93 93 GLN HG2 H 2.22 0.02 1 900 93 93 GLN HG3 H 2.22 0.02 1 901 93 93 GLN HE21 H 6.68 0.02 1 902 93 93 GLN HE22 H 7.49 0.02 1 903 93 93 GLN CA C 56.66 0.3 1 904 93 93 GLN CB C 26.09 0.3 1 905 93 93 GLN CG C 34.55 0.3 1 906 93 93 GLN N N 116.28 0.1 1 907 93 93 GLN NE2 N 113.07 0.1 1 908 94 94 ARG H H 7.52 0.02 1 909 94 94 ARG HA H 4.34 0.02 1 910 94 94 ARG HB2 H 2.20 0.02 2 911 94 94 ARG HB3 H 1.87 0.02 2 912 94 94 ARG HG2 H 1.70 0.02 2 913 94 94 ARG HG3 H 1.61 0.02 2 914 94 94 ARG HD2 H 3.22 0.02 1 915 94 94 ARG HD3 H 3.22 0.02 1 916 94 94 ARG CA C 54.39 0.3 1 917 94 94 ARG CB C 31.62 0.3 1 918 94 94 ARG CG C 27.72 0.3 1 919 94 94 ARG CD C 42.68 0.3 1 920 94 94 ARG N N 117.27 0.1 1 921 95 95 GLU H H 8.74 0.02 1 922 95 95 GLU HA H 4.18 0.02 1 923 95 95 GLU HB2 H 2.08 0.02 2 924 95 95 GLU HB3 H 2.03 0.02 2 925 95 95 GLU HG2 H 2.35 0.02 2 926 95 95 GLU HG3 H 2.24 0.02 2 927 95 95 GLU CA C 58.62 0.3 1 928 95 95 GLU CB C 31.62 0.3 1 929 95 95 GLU CG C 37.15 0.3 1 930 95 95 GLU N N 119.49 0.1 1 931 96 96 THR H H 7.55 0.02 1 932 96 96 THR HA H 4.95 0.02 1 933 96 96 THR HB H 3.43 0.02 1 934 96 96 THR HG2 H 0.79 0.02 1 935 96 96 THR CA C 59.27 0.3 1 936 96 96 THR CB C 72.69 0.3 1 937 96 96 THR CG2 C 20.89 0.3 1 938 96 96 THR N N 108.88 0.1 1 939 97 97 ILE H H 8.52 0.02 1 940 97 97 ILE HA H 4.36 0.02 1 941 97 97 ILE HB H 0.93 0.02 1 942 97 97 ILE HG12 H 0.73 0.02 2 943 97 97 ILE HG13 H 0.08 0.02 2 944 97 97 ILE HG2 H 0.57 0.02 1 945 97 97 ILE HD1 H 0.47 0.02 1 946 97 97 ILE CA C 56.34 0.02 1 947 97 97 ILE CB C 44.30 0.3 1 948 97 97 ILE CG1 C 27.72 0.3 1 949 97 97 ILE CG2 C 15.35 0.3 1 950 97 97 ILE CD1 C 15.68 0.3 1 951 97 97 ILE N N 119.74 0.1 1 952 98 98 PRO HA H 4.48 0.02 1 953 98 98 PRO HB2 H 2.04 0.02 2 954 98 98 PRO HB3 H 1.66 0.02 2 955 98 98 PRO HG2 H 2.06 0.02 2 956 98 98 PRO HG3 H 1.71 0.02 2 957 98 98 PRO HD2 H 3.02 0.02 2 958 98 98 PRO HD3 H 3.47 0.02 2 959 98 98 PRO CA C 63.50 0.3 1 960 98 98 PRO CB C 32.27 0.3 1 961 98 98 PRO CG C 28.69 0.3 1 962 98 98 PRO CD C 53.74 0.3 1 963 99 99 ALA H H 8.98 0.02 1 964 99 99 ALA HA H 5.16 0.02 1 965 99 99 ALA HB H 1.07 0.02 1 966 99 99 ALA CA C 51.14 0.3 1 967 99 99 ALA CB C 24.14 0.3 1 968 99 99 ALA N N 126.82 0.1 1 969 100 100 LYS H H 9.16 0.02 1 970 100 100 LYS HA H 4.63 0.02 1 971 100 100 LYS HB2 H 1.90 0.02 2 972 100 100 LYS HB3 H 1.58 0.02 2 973 100 100 LYS HG2 H 1.30 0.02 2 974 100 100 LYS HG3 H 1.23 0.02 2 975 100 100 LYS HD2 H 1.67 0.02 1 976 100 100 LYS HD3 H 1.67 0.02 1 977 100 100 LYS HE2 H 2.88 0.02 1 978 100 100 LYS HE3 H 2.88 0.02 1 979 100 100 LYS CA C 55.69 0.3 1 980 100 100 LYS CB C 33.57 0.3 1 981 100 100 LYS CG C 25.76 0.3 1 982 100 100 LYS CD C 29.67 0.3 1 983 100 100 LYS CE C 42.35 0.3 1 984 100 100 LYS N N 123.44 0.02 1 985 101 101 LEU H H 8.81 0.02 1 986 101 101 LEU HA H 4.89 0.02 1 987 101 101 LEU HB2 H 1.82 0.02 2 988 101 101 LEU HB3 H 1.40 0.02 2 989 101 101 LEU HG H 1.44 0.02 1 990 101 101 LEU HD1 H 0.41 0.02 2 991 101 101 LEU HD2 H 0.23 0.02 2 992 101 101 LEU CA C 54.71 0.3 1 993 101 101 LEU CB C 43.33 0.3 1 994 101 101 LEU CG C 27.72 0.3 1 995 101 101 LEU CD1 C 24.46 0.3 2 996 101 101 LEU CD2 C 25.44 0.3 2 997 101 101 LEU N N 127.14 0.1 1 998 102 102 VAL H H 9.19 0.02 1 999 102 102 VAL HA H 4.38 0.02 1 1000 102 102 VAL HB H 2.16 0.02 1 1001 102 102 VAL HG1 H 0.93 0.02 2 1002 102 102 VAL HG2 H 0.90 0.02 2 1003 102 102 VAL CA C 61.87 0.3 1 1004 102 102 VAL CB C 33.90 0.3 1 1005 102 102 VAL CG1 C 20.89 0.3 2 1006 102 102 VAL CG2 C 21.21 0.3 2 1007 102 102 VAL N N 126.15 0.1 1 1008 103 103 GLN H H 9.38 0.02 1 1009 103 103 GLN HA H 4.53 0.02 1 1010 103 103 GLN HB2 H 2.02 0.02 1 1011 103 103 GLN HB3 H 2.02 0.02 1 1012 103 103 GLN HG2 H 2.25 0.02 2 1013 103 103 GLN HG3 H 2.04 0.02 2 1014 103 103 GLN HE21 H 6.56 0.02 1 1015 103 103 GLN HE22 H 6.97 0.02 1 1016 103 103 GLN CA C 58.94 0.3 1 1017 103 103 GLN CB C 28.37 0.3 1 1018 103 103 GLN CG C 34.55 0.3 1 1019 103 103 GLN N N 126.15 0.1 1 1020 103 103 GLN NE2 N 112.09 0.1 1 1021 104 104 SER H H 8.68 0.02 1 1022 104 104 SER HA H 5.09 0.02 1 1023 104 104 SER HB2 H 4.00 0.02 2 1024 104 104 SER HB3 H 3.50 0.02 2 1025 104 104 SER CA C 58.29 0.3 1 1026 104 104 SER CB C 66.83 0.3 1 1027 104 104 SER N N 123.93 0.1 1 1028 105 105 THR H H 9.26 0.02 1 1029 105 105 THR HA H 4.86 0.02 1 1030 105 105 THR HB H 4.63 0.02 1 1031 105 105 THR HG2 H 1.21 0.02 1 1032 105 105 THR CA C 60.24 0.3 1 1033 105 105 THR CB C 73.01 0.3 1 1034 105 105 THR CG2 C 21.86 0.3 1 1035 105 105 THR N N 113.57 0.1 1 1036 106 106 LEU H H 8.87 0.02 1 1037 106 106 LEU HA H 3.92 0.02 1 1038 106 106 LEU HB2 H 1.71 0.02 2 1039 106 106 LEU HB3 H 1.59 0.02 2 1040 106 106 LEU HG H 1.71 0.02 1 1041 106 106 LEU HD1 H 0.91 0.02 2 1042 106 106 LEU HD2 H 0.90 0.02 2 1043 106 106 LEU CA C 58.29 0.3 1 1044 106 106 LEU CB C 42.03 0.3 1 1045 106 106 LEU CG C 27.72 0.3 1 1046 106 106 LEU CD1 C 25.44 0.3 2 1047 106 106 LEU CD2 C 24.79 0.3 2 1048 106 106 LEU N N 122.20 0.1 1 1049 107 107 SER H H 8.04 0.02 1 1050 107 107 SER HA H 4.05 0.02 1 1051 107 107 SER HB2 H 4.05 0.02 2 1052 107 107 SER HB3 H 3.79 0.02 2 1053 107 107 SER CA C 62.19 0.3 1 1054 107 107 SER CB C 62.84 0.3 1 1055 107 107 SER N N 113.81 0.1 1 1056 108 108 ASP H H 7.55 0.02 1 1057 108 108 ASP HA H 4.41 0.02 1 1058 108 108 ASP HB2 H 3.09 0.02 2 1059 108 108 ASP HB3 H 2.76 0.02 2 1060 108 108 ASP CA C 57.64 0.3 1 1061 108 108 ASP CB C 41.38 0.3 1 1062 108 108 ASP N N 122.45 0.1 1 1063 109 109 LEU H H 7.59 0.02 1 1064 109 109 LEU HA H 4.04 0.02 1 1065 109 109 LEU HB2 H 1.92 0.02 2 1066 109 109 LEU HB3 H 1.37 0.02 2 1067 109 109 LEU HG H 1.45 0.02 1 1068 109 109 LEU HD1 H 0.43 0.02 2 1069 109 109 LEU HD2 H 0.40 0.02 2 1070 109 109 LEU CA C 57.32 0.3 1 1071 109 109 LEU CB C 42.35 0.3 1 1072 109 109 LEU CG C 26.41 0.3 1 1073 109 109 LEU CD1 C 23.49 0.3 2 1074 109 109 LEU CD2 C 25.11 0.3 2 1075 109 109 LEU N N 120.23 0.1 1 1076 110 110 ARG H H 8.15 0.02 1 1077 110 110 ARG HA H 4.32 0.02 1 1078 110 110 ARG HB2 H 1.83 0.02 1 1079 110 110 ARG HB3 H 1.83 0.02 1 1080 110 110 ARG HG2 H 1.72 0.02 2 1081 110 110 ARG HG3 H 1.61 0.02 2 1082 110 110 ARG HD2 H 3.18 0.02 2 1083 110 110 ARG HD3 H 3.07 0.02 2 1084 110 110 ARG CA C 58.62 0.3 1 1085 110 110 ARG CB C 30.64 0.3 1 1086 110 110 ARG CG C 28.04 0.3 1 1087 110 110 ARG CD C 43.65 0.3 1 1088 110 110 ARG N N 120.48 0.1 1 1089 111 111 VAL H H 7.15 0.02 1 1090 111 111 VAL HA H 3.42 0.02 1 1091 111 111 VAL HB H 1.78 0.02 1 1092 111 111 VAL HG1 H 0.94 0.02 2 1093 111 111 VAL HG2 H 0.43 0.02 2 1094 111 111 VAL CA C 66.30 0.3 1 1095 111 111 VAL CB C 32.27 0.3 1 1096 111 111 VAL CG1 C 22.51 0.3 2 1097 111 111 VAL CG2 C 20.89 0.3 2 1098 111 111 VAL N N 119.98 0.1 1 1099 112 112 TYR H H 6.91 0.02 1 1100 112 112 TYR HA H 4.05 0.02 1 1101 112 112 TYR HB2 H 2.32 0.02 2 1102 112 112 TYR HB3 H 2.18 0.02 2 1103 112 112 TYR HD1 H 6.56 0.02 1 1104 112 112 TYR HD2 H 6.56 0.02 1 1105 112 112 TYR HE1 H 6.51 0.02 1 1106 112 112 TYR HE2 H 6.51 0.02 1 1107 112 112 TYR CA C 60.57 0.3 1 1108 112 112 TYR CB C 40.73 0.3 1 1109 112 112 TYR CD1 C 132.79 0.3 1 1110 112 112 TYR CD2 C 132.79 0.3 1 1111 112 112 TYR CE1 C 117.20 0.3 1 1112 112 112 TYR CE2 C 117.2 0.3 1 1113 112 112 TYR N N 115.79 0.1 1 1114 113 113 LEU H H 7.81 0.02 1 1115 113 113 LEU HA H 4.47 0.02 1 1116 113 113 LEU HB2 H 1.93 0.02 2 1117 113 113 LEU HB3 H 1.28 0.02 2 1118 113 113 LEU HG H 1.66 0.02 1 1119 113 113 LEU HD1 H 0.96 0.02 2 1120 113 113 LEU HD2 H 0.94 0.02 2 1121 113 113 LEU CA C 55.36 0.3 1 1122 113 113 LEU CB C 43.65 0.3 1 1123 113 113 LEU CG C 27.39 0.3 1 1124 113 113 LEU CD1 C 22.84 0.3 2 1125 113 113 LEU CD2 C 26.41 0.3 2 1126 113 113 LEU N N 115.79 0.1 1 1127 114 114 GLY H H 8.67 0.02 1 1128 114 114 GLY HA2 H 3.91 0.02 2 1129 114 114 GLY HA3 H 3.76 0.02 2 1130 114 114 GLY CA C 46.91 0.3 1 1131 114 114 GLY N N 111.35 0.01 1 1132 115 115 ALA H H 8.07 0.02 1 1133 115 115 ALA HA H 4.21 0.02 1 1134 115 115 ALA HB H 1.47 0.02 1 1135 115 115 ALA CA C 54.39 0.3 1 1136 115 115 ALA CB C 18.61 0.3 1 1137 115 115 ALA N N 122.7 0.1 1 1138 116 116 SER H H 8.04 0.02 1 1139 116 116 SER HA H 4.55 0.02 1 1140 116 116 SER HB2 H 4.05 0.02 2 1141 116 116 SER HB3 H 3.96 0.02 2 1142 116 116 SER CA C 58.62 0.3 1 1143 116 116 SER CB C 63.50 0.3 1 1144 116 116 SER N N 113.81 0.1 1 1145 117 117 THR H H 7.55 0.02 1 1146 117 117 THR HA H 3.89 0.02 1 1147 117 117 THR HB H 3.92 0.02 1 1148 117 117 THR HG2 H 1.12 0.02 1 1149 117 117 THR CA C 62.84 0.3 1 1150 117 117 THR CB C 69.43 0.3 1 1151 117 117 THR CG2 C 21.54 0.3 1 1152 117 117 THR N N 122.45 0.1 1 1153 118 118 PRO HA H 4.43 0.02 1 1154 118 118 PRO HB2 H 2.19 0.02 2 1155 118 118 PRO HB3 H 1.69 0.02 2 1156 118 118 PRO HG2 H 2.00 0.02 2 1157 118 118 PRO HG3 H 1.77 0.02 2 1158 118 118 PRO HD2 H 3.40 0.02 2 1159 118 118 PRO HD3 H 3.84 0.02 2 1160 118 118 PRO CA C 62.52 0.3 1 1161 118 118 PRO CB C 32.59 0.3 1 1162 118 118 PRO CG C 27.07 0.3 1 1163 118 118 PRO CD C 51.46 0.3 1 1164 119 119 ASP H H 8.32 0.02 1 1165 119 119 ASP HA H 4.63 0.02 1 1166 119 119 ASP HB2 H 2.65 0.02 2 1167 119 119 ASP HB3 H 2.45 0.02 2 1168 119 119 ASP CA C 53.09 0.3 1 1169 119 119 ASP CB C 40.08 0.3 1 1170 119 119 ASP N N 119.98 0.1 1 1171 120 120 LEU H H 6.95 0.02 1 1172 120 120 LEU HA H 4.06 0.02 1 1173 120 120 LEU HB2 H 1.34 0.02 2 1174 120 120 LEU HB3 H 0.81 0.02 2 1175 120 120 LEU HG H 1.22 0.02 1 1176 120 120 LEU HD1 H 0.41 0.02 2 1177 120 120 LEU HD2 H 0.17 0.02 2 1178 120 120 LEU CA C 55.36 0.3 1 1179 120 120 LEU CB C 42.68 0.3 1 1180 120 120 LEU CG C 26.09 0.3 1 1181 120 120 LEU CD1 C 25.44 0.3 2 1182 120 120 LEU CD2 C 21.54 0.3 2 1183 120 120 LEU N N 123.19 0.1 1 1184 121 121 GLN H H 8.41 0.02 1 1185 121 121 GLN HA H 4.26 0.02 1 1186 121 121 GLN HB2 H 2.12 0.02 2 1187 121 121 GLN HB3 H 1.98 0.02 2 1188 121 121 GLN HG2 H 2.34 0.02 2 1189 121 121 GLN HG3 H 2.35 0.02 2 1190 121 121 GLN HE21 H 6.65 0.02 1 1191 121 121 GLN HE22 H 7.13 0.02 1 1192 121 121 GLN CA C 58.29 0.3 1 1193 121 121 GLN CB C 30.97 0.3 1 1194 121 121 GLN CG C 33.57 0.3 1 1195 121 121 GLN N N 127.38 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 32 43 '33,44' '36,47' '56,57,61,62,85,86,90,91,133,134' stop_ save_