data_4701 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tumor suppressor INK4: refinement of p16/INK4A structure and determination of p15/INK4B structure by comparative modeling and NMR data ; _BMRB_accession_number 4701 _BMRB_flat_file_name bmr4701.str _Entry_type original _Submission_date 2000-03-27 _Accession_date 2000-03-27 _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 Yuan Chunhua . . 2 Selby Thomas L. . 3 Byeon In-Ja L. . 4 Tsai Ming-Daw . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 579 "13C chemical shifts" 260 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 2525 . stop_ _Original_release_date 2000-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tumor suppressor INK4: refinement of p16/INK4A structure and determination of p15/INK4B structure by comparative modeling and NMR data ; _Citation_status 'in press' _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 Yuan Chunhua . . 2 Selby Thomas L. . 3 Li Junan . . 4 Byeon In-Ja L. . 5 Tsai Ming-Daw . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein Science' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2000 _Details . loop_ _Keyword p15INK4B stop_ save_ ################################## # Molecular system description # ################################## save_system_p15 _Saveframe_category molecular_system _Mol_system_name 'mouse p15(INK4B) tumor suppressor' _Abbreviation_common p15 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p15 $p15 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p15 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p15 _Abbreviation_common p15 _Molecular_mass . _Mol_thiol_state 'all free' _Details 'The first six residues (GSPGIH) are GST-linker.' ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; GSPGIHMLGGSSDAGLATAA ARGQVETVRQLLEAGADPNA LNRFGRRPIQVMMMGSAQVA ELLLLHGAEPNCADPATLTR PVHDAAREGFLDTLVVLHRA GARLDVCDAWGRLPVDLAEE QGHRDIARYLHAATGD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 GLY 5 ILE 6 HIS 7 MET 8 LEU 9 GLY 10 GLY 11 SER 12 SER 13 ASP 14 ALA 15 GLY 16 LEU 17 ALA 18 THR 19 ALA 20 ALA 21 ALA 22 ARG 23 GLY 24 GLN 25 VAL 26 GLU 27 THR 28 VAL 29 ARG 30 GLN 31 LEU 32 LEU 33 GLU 34 ALA 35 GLY 36 ALA 37 ASP 38 PRO 39 ASN 40 ALA 41 LEU 42 ASN 43 ARG 44 PHE 45 GLY 46 ARG 47 ARG 48 PRO 49 ILE 50 GLN 51 VAL 52 MET 53 MET 54 MET 55 GLY 56 SER 57 ALA 58 GLN 59 VAL 60 ALA 61 GLU 62 LEU 63 LEU 64 LEU 65 LEU 66 HIS 67 GLY 68 ALA 69 GLU 70 PRO 71 ASN 72 CYS 73 ALA 74 ASP 75 PRO 76 ALA 77 THR 78 LEU 79 THR 80 ARG 81 PRO 82 VAL 83 HIS 84 ASP 85 ALA 86 ALA 87 ARG 88 GLU 89 GLY 90 PHE 91 LEU 92 ASP 93 THR 94 LEU 95 VAL 96 VAL 97 LEU 98 HIS 99 ARG 100 ALA 101 GLY 102 ALA 103 ARG 104 LEU 105 ASP 106 VAL 107 CYS 108 ASP 109 ALA 110 TRP 111 GLY 112 ARG 113 LEU 114 PRO 115 VAL 116 ASP 117 LEU 118 ALA 119 GLU 120 GLU 121 GLN 122 GLY 123 HIS 124 ARG 125 ASP 126 ILE 127 ALA 128 ARG 129 TYR 130 LEU 131 HIS 132 ALA 133 ALA 134 THR 135 GLY 136 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 1D9S "Tumor Suppressor P15(Ink4b) Structure By Comparative Modeling And Nmr Data" 100.00 136 100.00 100.00 1.26e-90 DBJ BAE25719 "unnamed protein product [Mus musculus]" 95.59 130 99.23 99.23 4.40e-85 GB AAB35360 "Ink4 [Rattus sp.]" 95.59 130 96.92 99.23 1.09e-83 GB AAB39833 "p15INK4B [Mus musculus]" 95.59 130 100.00 100.00 6.87e-86 GB AAB94534 "cyclin-dependent kinase inhibitor p15INK4b [Mus musculus]" 63.24 86 97.67 100.00 4.25e-52 GB AAC14569 "cyclin dependent kinase inhibitor 2B [Mus musculus]" 95.59 130 100.00 100.00 6.87e-86 GB AAD00232 "cyclin-dependent kinase inhibitor protein [Mus musculus]" 63.24 86 100.00 100.00 3.84e-53 PIR I78845 "p15INK4b - mouse" 95.59 130 100.00 100.00 6.87e-86 REF NP_031696 "cyclin-dependent kinase 4 inhibitor B [Mus musculus]" 95.59 130 100.00 100.00 6.87e-86 REF NP_570825 "cyclin-dependent kinase 4 inhibitor B [Rattus norvegicus]" 95.59 130 96.92 99.23 1.09e-83 REF XP_006974062 "PREDICTED: cyclin-dependent kinase 4 inhibitor B [Peromyscus maniculatus bairdii]" 95.59 130 96.92 98.46 1.25e-83 SP P55271 "RecName: Full=Cyclin-dependent kinase 4 inhibitor B; AltName: Full=p14-INK4b; AltName: Full=p15-INK4b" 95.59 130 100.00 100.00 6.87e-86 SP P55272 "RecName: Full=Cyclin-dependent kinase 4 inhibitor B; AltName: Full=p14-INK4b; AltName: Full=p15-INK4b" 95.59 130 96.92 99.23 1.09e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p15 'Mus musculus' 10090 Eukaryota Metazoa Mus musculus 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 $p15 'recombinant technology' E.coli Escherichia coli . . ; p15 was expressed as a GST-fusion protein. The GST portion was cleaved off by thrombin. ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $p15 . mM 0.2 0.4 [U-15N] HEPES 4 mM . . . DTT 1 mM . . . EDTA 5. uM . . . D2O 5 % . . . H2O 95 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $p15 . mM 0.2 0.4 '[U-15N; U-13C]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $p15 . mM 0.2 0.4 '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.0 loop_ _Task 'Data collection and data procssing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.3 n/a temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name p15 _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 . 7 MET H H 8.25 0.05 1 2 . 7 MET HA H 4.43 0.05 1 3 . 7 MET HB2 H 2.01 0.05 2 4 . 7 MET HB3 H 1.90 0.05 2 5 . 7 MET HG2 H 2.45 0.05 2 6 . 7 MET HG3 H 2.35 0.05 2 7 . 7 MET CA C 55.2 0.2 1 8 . 7 MET CB C 32.6 0.2 1 9 . 7 MET N N 122.7 0.2 1 10 . 8 LEU H H 8.33 0.05 1 11 . 8 LEU HA H 4.31 0.05 1 12 . 8 LEU HB2 H 1.62 0.05 2 13 . 8 LEU HB3 H 1.58 0.05 2 14 . 8 LEU HG H 1.58 0.05 1 15 . 8 LEU HD1 H 0.87 0.05 5 16 . 8 LEU HD2 H 0.83 0.05 5 17 . 8 LEU CA C 55.4 0.2 1 18 . 8 LEU CB C 44.2 0.2 1 19 . 8 LEU N N 124.2 0.2 1 20 . 9 GLY H H 8.51 0.05 1 21 . 9 GLY HA2 H 4.05 0.05 2 22 . 9 GLY HA3 H 3.75 0.05 2 23 . 9 GLY CA C 45.7 0.2 1 24 . 9 GLY N N 110.1 0.2 1 25 . 10 GLY H H 8.35 0.05 1 26 . 10 GLY CA C 45.4 0.2 1 27 . 10 GLY N N 109.7 0.2 1 28 . 12 SER H H 8.56 0.05 1 29 . 12 SER HA H 4.46 0.05 1 30 . 12 SER HB2 H 3.90 0.05 2 31 . 12 SER HB3 H 3.84 0.05 2 32 . 12 SER CA C 59.0 0.2 1 33 . 12 SER CB C 64.0 0.2 1 34 . 12 SER N N 118.8 0.2 1 35 . 13 ASP H H 8.26 0.05 1 36 . 13 ASP HA H 4.48 0.05 1 37 . 13 ASP HB2 H 2.62 0.05 1 38 . 13 ASP HB3 H 2.62 0.05 1 39 . 13 ASP CA C 55.2 0.2 1 40 . 13 ASP CB C 41.4 0.2 1 41 . 13 ASP N N 123.3 0.2 1 42 . 14 ALA H H 8.45 0.05 1 43 . 14 ALA HB H 1.41 0.05 1 44 . 14 ALA CA C 52.7 0.2 1 45 . 14 ALA CB C 19.0 0.2 1 46 . 14 ALA N N 126.3 0.2 1 47 . 15 GLY H H 8.32 0.05 1 48 . 15 GLY HA2 H 4.03 0.05 2 49 . 15 GLY HA3 H 3.82 0.05 2 50 . 15 GLY CA C 46.1 0.2 1 51 . 15 GLY N N 107.8 0.2 1 52 . 16 LEU H H 8.63 0.05 1 53 . 16 LEU CA C 58.3 0.2 1 54 . 16 LEU N N 120.5 0.2 1 55 . 17 ALA H H 8.62 0.05 1 56 . 17 ALA HA H 3.65 0.05 1 57 . 17 ALA HB H 1.48 0.05 1 58 . 17 ALA CA C 56.2 0.2 1 59 . 17 ALA CB C 17.9 0.2 1 60 . 17 ALA N N 121.7 0.2 1 61 . 18 THR H H 8.05 0.05 1 62 . 18 THR HA H 3.80 0.05 1 63 . 18 THR HB H 3.98 0.05 1 64 . 18 THR HG2 H 1.16 0.05 1 65 . 18 THR CA C 66.9 0.2 1 66 . 18 THR CB C 68.4 0.2 1 67 . 18 THR N N 115.5 0.2 1 68 . 19 ALA H H 7.81 0.05 1 69 . 19 ALA HA H 4.10 0.05 1 70 . 19 ALA HB H 1.40 0.05 1 71 . 19 ALA CA C 55.3 0.2 1 72 . 19 ALA CB C 18.5 0.2 1 73 . 19 ALA N N 123.5 0.2 1 74 . 20 ALA H H 8.60 0.05 1 75 . 20 ALA HA H 3.84 0.05 1 76 . 20 ALA HB H 1.23 0.05 1 77 . 20 ALA CA C 55.2 0.2 1 78 . 20 ALA CB C 17.5 0.2 1 79 . 20 ALA N N 120.6 0.2 1 80 . 21 ALA H H 8.58 0.05 1 81 . 21 ALA HA H 4.40 0.05 1 82 . 21 ALA HB H 1.47 0.05 1 83 . 21 ALA CA C 55.3 0.2 1 84 . 21 ALA CB C 18.7 0.2 1 85 . 21 ALA N N 125.5 0.2 1 86 . 22 ARG H H 7.62 0.05 1 87 . 22 ARG HA H 4.40 0.05 1 88 . 22 ARG HB2 H 2.15 0.05 2 89 . 22 ARG HB3 H 1.90 0.05 2 90 . 22 ARG HG2 H 1.65 0.05 1 91 . 22 ARG HG3 H 1.65 0.05 1 92 . 22 ARG HD2 H 3.04 0.05 1 93 . 22 ARG HD3 H 3.04 0.05 1 94 . 22 ARG CA C 55.8 0.2 1 95 . 22 ARG CB C 31.3 0.2 1 96 . 22 ARG N N 114.5 0.2 1 97 . 23 GLY H H 7.99 0.05 1 98 . 23 GLY HA2 H 4.30 0.05 2 99 . 23 GLY HA3 H 3.58 0.05 2 100 . 23 GLY CA C 47.2 0.2 1 101 . 23 GLY N N 110.6 0.2 1 102 . 24 GLN H H 8.06 0.05 1 103 . 24 GLN HA H 4.39 0.05 1 104 . 24 GLN HB2 H 2.12 0.05 1 105 . 24 GLN HB3 H 2.12 0.05 1 106 . 24 GLN HG2 H 2.30 0.05 2 107 . 24 GLN HG3 H 2.10 0.05 2 108 . 24 GLN CA C 54.4 0.2 1 109 . 24 GLN CB C 27.9 0.2 1 110 . 24 GLN N N 119.6 0.2 1 111 . 25 VAL H H 7.88 0.05 1 112 . 25 VAL HA H 3.01 0.05 1 113 . 25 VAL HB H 1.92 0.05 1 114 . 25 VAL HG1 H 0.80 0.05 1 115 . 25 VAL HG2 H 0.95 0.05 1 116 . 25 VAL CA C 67.8 0.2 1 117 . 25 VAL CB C 32.8 0.2 1 118 . 25 VAL CG1 C 21.4 0.2 1 119 . 25 VAL N N 126.3 0.2 1 120 . 26 GLU H H 8.65 0.05 1 121 . 26 GLU HA H 4.04 0.05 1 122 . 26 GLU HB2 H 1.97 0.05 1 123 . 26 GLU HB3 H 1.97 0.05 1 124 . 26 GLU HG2 H 2.30 0.05 1 125 . 26 GLU HG3 H 2.30 0.05 1 126 . 26 GLU CA C 59.0 0.2 1 127 . 26 GLU CB C 28.5 0.2 1 128 . 26 GLU CG C 36.1 0.2 1 129 . 26 GLU N N 117.4 0.2 1 130 . 27 THR H H 7.30 0.05 1 131 . 27 THR HA H 3.90 0.05 1 132 . 27 THR HB H 4.00 0.05 1 133 . 27 THR HG2 H 1.16 0.05 1 134 . 27 THR CA C 66.3 0.2 1 135 . 27 THR CB C 68.4 0.2 1 136 . 27 THR N N 118.2 0.2 1 137 . 28 VAL H H 8.20 0.05 1 138 . 28 VAL HA H 3.21 0.05 1 139 . 28 VAL HB H 2.22 0.05 1 140 . 28 VAL HG1 H 0.81 0.05 1 141 . 28 VAL HG2 H 0.81 0.05 1 142 . 28 VAL CA C 67.7 0.2 1 143 . 28 VAL CB C 30.9 0.2 1 144 . 28 VAL N N 119.0 0.2 1 145 . 29 ARG H H 8.40 0.05 1 146 . 29 ARG HA H 3.56 0.05 1 147 . 29 ARG HB2 H 1.90 0.05 1 148 . 29 ARG HB3 H 1.90 0.05 1 149 . 29 ARG HD2 H 3.21 0.05 1 150 . 29 ARG HD3 H 3.21 0.05 1 151 . 29 ARG CA C 61.0 0.2 1 152 . 29 ARG N N 119.0 0.2 1 153 . 30 GLN H H 8.08 0.05 1 154 . 30 GLN HA H 3.92 0.05 1 155 . 30 GLN HB2 H 2.12 0.05 2 156 . 30 GLN HB3 H 2.08 0.05 2 157 . 30 GLN HG2 H 2.58 0.05 2 158 . 30 GLN HG3 H 2.32 0.05 2 159 . 30 GLN HE21 H 7.47 0.05 2 160 . 30 GLN HE22 H 6.74 0.05 2 161 . 30 GLN CA C 59.0 0.2 1 162 . 30 GLN CB C 28.5 0.2 1 163 . 30 GLN CG C 33.9 0.2 1 164 . 30 GLN N N 118.0 0.2 1 165 . 30 GLN NE2 N 112.0 0.2 1 166 . 31 LEU H H 8.47 0.05 1 167 . 31 LEU HA H 3.95 0.05 1 168 . 31 LEU HB2 H 1.11 0.05 1 169 . 31 LEU HB3 H 1.11 0.05 1 170 . 31 LEU HD1 H 0.80 0.05 4 171 . 31 LEU HD2 H 0.60 0.05 4 172 . 31 LEU CA C 58.0 0.2 1 173 . 31 LEU CD1 C 28.3 0.2 4 174 . 31 LEU CD2 C 26.3 0.2 4 175 . 31 LEU N N 120.2 0.2 1 176 . 32 LEU H H 8.28 0.05 1 177 . 32 LEU HA H 3.89 0.05 1 178 . 32 LEU HB2 H 1.39 0.05 2 179 . 32 LEU HB3 H 0.10 0.05 2 180 . 32 LEU HD1 H 0.70 0.05 4 181 . 32 LEU HD2 H 0.56 0.05 4 182 . 32 LEU CA C 58.0 0.2 1 183 . 32 LEU CD1 C 23.6 0.5 4 184 . 32 LEU CD2 C 28.3 0.5 4 185 . 32 LEU N N 121.0 0.2 1 186 . 33 GLU H H 8.62 0.05 1 187 . 33 GLU HA H 4.02 0.05 1 188 . 33 GLU HB2 H 2.08 0.05 1 189 . 33 GLU HB3 H 2.08 0.05 1 190 . 33 GLU HG2 H 2.58 0.05 2 191 . 33 GLU HG3 H 2.31 0.05 2 192 . 33 GLU CA C 59.5 0.2 1 193 . 33 GLU CB C 29.0 0.2 1 194 . 33 GLU CG C 37.8 0.2 1 195 . 33 GLU N N 121.8 0.2 1 196 . 34 ALA H H 7.45 0.05 1 197 . 34 ALA HA H 4.45 0.05 1 198 . 34 ALA HB H 1.51 0.05 1 199 . 34 ALA CA C 52.3 0.2 1 200 . 34 ALA CB C 18.9 0.2 1 201 . 34 ALA N N 120.2 0.2 1 202 . 35 GLY H H 7.60 0.05 1 203 . 35 GLY HA2 H 4.41 0.05 2 204 . 35 GLY HA3 H 3.78 0.05 2 205 . 35 GLY CA C 45.3 0.2 1 206 . 35 GLY N N 106.1 0.2 1 207 . 36 ALA H H 8.05 0.05 1 208 . 36 ALA HA H 4.10 0.05 1 209 . 36 ALA HB H 1.11 0.05 1 210 . 36 ALA CA C 52.9 0.2 1 211 . 36 ALA CB C 19.6 0.2 1 212 . 36 ALA N N 124.0 0.2 1 213 . 37 ASP H H 8.34 0.05 1 214 . 37 ASP HA H 4.80 0.05 9 215 . 37 ASP HB2 H 2.80 0.05 1 216 . 37 ASP HB3 H 2.80 0.05 1 217 . 37 ASP CB C 42.1 0.2 1 218 . 37 ASP N N 122.2 0.2 1 219 . 38 PRO HA H 4.15 0.05 1 220 . 38 PRO HB2 H 1.95 0.05 2 221 . 38 PRO HB3 H 1.73 0.05 2 222 . 38 PRO HG2 H 1.70 0.05 9 223 . 38 PRO HG3 H 1.70 0.05 9 224 . 38 PRO HD2 H 4.05 0.05 9 225 . 38 PRO HD3 H 4.05 0.05 9 226 . 38 PRO CA C 63.8 0.2 1 227 . 38 PRO CB C 32.8 0.2 1 228 . 39 ASN H H 8.62 0.05 1 229 . 39 ASN HA H 4.05 0.05 1 230 . 39 ASN HB2 H 2.98 0.05 1 231 . 39 ASN HB3 H 2.98 0.05 1 232 . 39 ASN CA C 53.4 0.2 1 233 . 39 ASN CB C 40.8 0.2 1 234 . 39 ASN N N 116.4 0.2 1 235 . 40 ALA H H 6.74 0.05 1 236 . 40 ALA HA H 4.38 0.05 1 237 . 40 ALA HB H 1.40 0.05 1 238 . 40 ALA CA C 53.4 0.2 1 239 . 40 ALA CB C 19.5 0.2 1 240 . 40 ALA N N 124.0 0.2 1 241 . 41 LEU H H 8.31 0.05 1 242 . 41 LEU HA H 4.12 0.05 1 243 . 41 LEU HB2 H 1.68 0.05 2 244 . 41 LEU HB3 H 1.40 0.05 2 245 . 41 LEU HG H 1.64 0.05 1 246 . 41 LEU HD1 H 0.90 0.05 4 247 . 41 LEU HD2 H 0.70 0.05 4 248 . 41 LEU CA C 55.0 0.2 1 249 . 41 LEU CB C 43.8 0.2 1 250 . 41 LEU CD2 C 24.6 0.2 4 251 . 41 LEU N N 122.4 0.2 1 252 . 42 ASN H H 8.68 0.05 1 253 . 42 ASN HA H 4.80 0.05 1 254 . 42 ASN HB2 H 3.65 0.05 2 255 . 42 ASN HB3 H 2.91 0.05 2 256 . 42 ASN CA C 50.9 0.2 1 257 . 42 ASN CB C 38.3 0.2 1 258 . 42 ASN N N 121.7 0.2 1 259 . 43 ARG HA H 3.98 0.05 1 260 . 43 ARG HB2 H 1.55 0.05 2 261 . 43 ARG HB3 H 1.35 0.05 2 262 . 43 ARG HG2 H 1.10 0.05 2 263 . 43 ARG HG3 H 0.68 0.05 2 264 . 43 ARG HD2 H 2.90 0.05 1 265 . 43 ARG HD3 H 2.90 0.05 1 266 . 43 ARG CA C 58.2 0.2 1 267 . 43 ARG CB C 29.5 0.2 1 268 . 43 ARG CG C 26.8 0.2 1 269 . 43 ARG CD C 43.5 0.2 1 270 . 44 PHE H H 7.44 0.05 1 271 . 44 PHE HA H 4.71 0.05 1 272 . 44 PHE HB2 H 3.50 0.05 2 273 . 44 PHE HB3 H 2.67 0.05 2 274 . 44 PHE HD1 H 7.20 0.05 1 275 . 44 PHE HD2 H 7.20 0.05 1 276 . 44 PHE CA C 56.8 0.2 1 277 . 44 PHE CB C 39.4 0.2 1 278 . 44 PHE N N 118.2 0.2 1 279 . 45 GLY H H 8.09 0.05 1 280 . 45 GLY HA2 H 4.21 0.05 2 281 . 45 GLY HA3 H 3.74 0.05 2 282 . 45 GLY CA C 45.3 0.2 1 283 . 45 GLY N N 107.8 0.2 1 284 . 46 ARG H H 7.92 0.05 1 285 . 46 ARG HA H 4.70 0.05 1 286 . 46 ARG HB2 H 1.53 0.05 1 287 . 46 ARG HB3 H 1.53 0.05 1 288 . 46 ARG HD2 H 2.98 0.05 1 289 . 46 ARG HD3 H 2.98 0.05 1 290 . 46 ARG CA C 54.5 0.2 1 291 . 46 ARG N N 118.9 0.2 1 292 . 47 ARG H H 9.00 0.05 1 293 . 47 ARG N N 124.0 0.2 1 294 . 48 PRO HA H 4.01 0.05 1 295 . 48 PRO CA C 67.3 0.2 1 296 . 49 ILE H H 9.10 0.05 1 297 . 49 ILE HA H 4.04 0.05 1 298 . 49 ILE HB H 1.80 0.05 1 299 . 49 ILE HG12 H 1.75 0.05 2 300 . 49 ILE HG13 H 1.07 0.05 2 301 . 49 ILE HG2 H 0.83 0.05 1 302 . 49 ILE HD1 H 0.79 0.05 1 303 . 49 ILE CA C 61.0 0.2 1 304 . 49 ILE CG1 C 29.6 0.2 1 305 . 49 ILE CG2 C 20.2 0.2 1 306 . 49 ILE CD1 C 16.2 0.2 1 307 . 49 ILE N N 115.2 0.2 1 308 . 50 GLN H H 7.62 0.05 1 309 . 50 GLN HA H 4.26 0.05 1 310 . 50 GLN CA C 57.4 0.2 1 311 . 50 GLN N N 114.3 0.2 1 312 . 51 VAL H H 7.18 0.05 1 313 . 51 VAL HA H 4.40 0.05 1 314 . 51 VAL HB H 2.39 0.05 1 315 . 51 VAL HG1 H 0.84 0.05 1 316 . 51 VAL HG2 H 0.75 0.05 1 317 . 51 VAL CA C 60.1 0.2 1 318 . 51 VAL CB C 32.0 0.2 1 319 . 51 VAL CG1 C 19.7 0.2 1 320 . 51 VAL CG2 C 22.5 0.2 1 321 . 51 VAL N N 109.9 0.2 1 322 . 52 MET H H 7.15 0.05 1 323 . 52 MET HA H 3.45 0.05 1 324 . 52 MET HG2 H 2.58 0.05 1 325 . 52 MET HG3 H 2.58 0.05 1 326 . 52 MET HE H 2.08 0.05 1 327 . 52 MET CA C 55.2 0.2 1 328 . 52 MET CE C 19.2 0.2 1 329 . 52 MET N N 118.3 0.2 1 330 . 53 MET H H 7.51 0.05 1 331 . 53 MET HA H 4.42 0.05 1 332 . 53 MET HB2 H 2.03 0.05 2 333 . 53 MET HB3 H 1.92 0.05 2 334 . 53 MET HG2 H 2.46 0.05 2 335 . 53 MET HG3 H 2.39 0.05 2 336 . 53 MET HE H 2.07 0.05 1 337 . 53 MET CB C 33.4 0.2 1 338 . 53 MET N N 123.5 0.2 1 339 . 54 MET H H 9.01 0.05 1 340 . 54 MET HA H 4.16 0.05 1 341 . 54 MET HB2 H 2.12 0.05 1 342 . 54 MET HB3 H 2.12 0.05 1 343 . 54 MET HG2 H 2.58 0.05 1 344 . 54 MET HG3 H 2.58 0.05 1 345 . 54 MET HE H 2.18 0.05 1 346 . 54 MET CA C 56.6 0.2 1 347 . 54 MET CB C 31.7 0.2 1 348 . 54 MET CE C 18.6 0.2 1 349 . 54 MET N N 131.0 0.2 1 350 . 55 GLY H H 7.68 0.05 1 351 . 55 GLY HA2 H 2.70 0.05 2 352 . 55 GLY HA3 H 2.57 0.05 2 353 . 55 GLY CA C 44.2 0.2 1 354 . 55 GLY N N 107.1 0.2 1 355 . 56 SER H H 7.57 0.05 1 356 . 56 SER HA H 4.65 0.05 1 357 . 56 SER HB2 H 4.00 0.05 2 358 . 56 SER HB3 H 3.59 0.05 2 359 . 56 SER CA C 55.3 0.2 1 360 . 56 SER CB C 61.7 0.2 1 361 . 56 SER N N 116.9 0.2 1 362 . 57 ALA H H 8.22 0.05 1 363 . 57 ALA HA H 3.99 0.05 1 364 . 57 ALA HB H 1.23 0.05 1 365 . 57 ALA CA C 55.0 0.2 1 366 . 57 ALA CB C 17.6 0.2 1 367 . 57 ALA N N 130.1 0.2 1 368 . 58 GLN H H 8.41 0.05 1 369 . 58 GLN HA H 4.11 0.05 1 370 . 58 GLN HB2 H 1.95 0.05 1 371 . 58 GLN HB3 H 1.95 0.05 1 372 . 58 GLN HG2 H 2.46 0.05 2 373 . 58 GLN HG3 H 2.40 0.05 2 374 . 58 GLN HE21 H 7.66 0.05 4 375 . 58 GLN HE22 H 6.96 0.05 4 376 . 58 GLN CA C 59.4 0.2 1 377 . 58 GLN CB C 29.8 0.2 1 378 . 58 GLN CG C 35.3 0.2 1 379 . 58 GLN N N 115.4 0.2 1 380 . 58 GLN NE2 N 113.3 0.2 1 381 . 59 VAL H H 7.59 0.05 1 382 . 59 VAL HA H 3.50 0.05 1 383 . 59 VAL HB H 2.40 0.05 1 384 . 59 VAL HG1 H 0.89 0.05 1 385 . 59 VAL HG2 H 0.96 0.05 1 386 . 59 VAL CA C 67.9 0.2 1 387 . 59 VAL CB C 31.2 0.2 1 388 . 59 VAL CG1 C 23.6 0.2 1 389 . 59 VAL CG2 C 25.2 0.2 1 390 . 59 VAL N N 120.1 0.2 1 391 . 60 ALA H H 7.26 0.05 1 392 . 60 ALA HA H 3.78 0.05 1 393 . 60 ALA HB H 1.40 0.05 1 394 . 60 ALA CA C 56.3 0.2 1 395 . 60 ALA CB C 18.0 0.2 1 396 . 60 ALA N N 122.0 0.2 1 397 . 61 GLU H H 8.58 0.05 1 398 . 61 GLU HA H 3.73 0.05 1 399 . 61 GLU HB2 H 2.15 0.05 2 400 . 61 GLU HB3 H 2.08 0.05 2 401 . 61 GLU HG2 H 2.33 0.05 2 402 . 61 GLU HG3 H 2.12 0.05 2 403 . 61 GLU CA C 59.8 0.2 1 404 . 61 GLU CB C 30.4 0.2 1 405 . 61 GLU CG C 37.2 0.2 1 406 . 61 GLU N N 116.9 0.2 1 407 . 62 LEU H H 7.80 0.05 1 408 . 62 LEU HA H 4.05 0.05 1 409 . 62 LEU HB2 H 1.91 0.05 1 410 . 62 LEU HB3 H 1.91 0.05 1 411 . 62 LEU HD1 H 0.90 0.05 4 412 . 62 LEU HD2 H 0.80 0.05 4 413 . 62 LEU CA C 58.4 0.2 1 414 . 62 LEU CD1 C 24.6 0.2 4 415 . 62 LEU N N 120.0 0.2 1 416 . 63 LEU H H 8.08 0.05 1 417 . 63 LEU HA H 3.81 0.05 1 418 . 63 LEU HD1 H 0.78 0.05 1 419 . 63 LEU HD2 H 0.78 0.05 1 420 . 63 LEU CA C 59.0 0.2 1 421 . 63 LEU N N 118.0 0.2 1 422 . 64 LEU H H 8.41 0.05 1 423 . 64 LEU HA H 4.02 0.05 1 424 . 64 LEU HB2 H 1.80 0.05 2 425 . 64 LEU HB3 H 1.40 0.05 2 426 . 64 LEU HD1 H 0.80 0.05 1 427 . 64 LEU HD2 H 0.80 0.05 1 428 . 64 LEU CA C 58.2 0.2 1 429 . 64 LEU N N 120.0 0.2 1 430 . 65 LEU H H 8.72 0.05 1 431 . 65 LEU HA H 4.09 0.05 1 432 . 65 LEU HB2 H 1.80 0.05 1 433 . 65 LEU HB3 H 1.80 0.05 1 434 . 65 LEU HG H 1.36 0.05 1 435 . 65 LEU HD1 H 0.80 0.05 1 436 . 65 LEU HD2 H 0.80 0.05 1 437 . 65 LEU CA C 58.0 0.2 1 438 . 65 LEU CB C 42.2 0.2 1 439 . 65 LEU N N 124.8 0.2 1 440 . 66 HIS H H 7.39 0.05 1 441 . 66 HIS HA H 4.45 0.05 1 442 . 66 HIS HB2 H 3.59 0.05 2 443 . 66 HIS HB3 H 2.85 0.05 2 444 . 66 HIS HE1 H 7.85 0.05 1 445 . 66 HIS CA C 57.5 0.2 1 446 . 66 HIS N N 114.9 0.2 1 447 . 67 GLY H H 7.69 0.05 1 448 . 67 GLY HA2 H 4.44 0.05 2 449 . 67 GLY HA3 H 3.80 0.05 2 450 . 67 GLY CA C 45.7 0.2 1 451 . 67 GLY N N 106.0 0.2 1 452 . 68 ALA H H 8.64 0.05 1 453 . 68 ALA HA H 4.08 0.05 1 454 . 68 ALA HB H 1.06 0.05 1 455 . 68 ALA CA C 52.5 0.2 1 456 . 68 ALA CB C 20.0 0.2 1 457 . 68 ALA N N 124.4 0.2 1 458 . 69 GLU H H 8.77 0.05 1 459 . 69 GLU HA H 4.83 0.05 1 460 . 69 GLU N N 126.5 0.2 1 461 . 70 PRO HA H 4.46 0.05 1 462 . 70 PRO HB2 H 2.29 0.05 2 463 . 70 PRO HB3 H 1.92 0.05 2 464 . 70 PRO HG2 H 2.01 0.05 1 465 . 70 PRO HG3 H 2.01 0.05 1 466 . 70 PRO HD2 H 3.82 0.05 2 467 . 70 PRO HD3 H 3.72 0.05 2 468 . 70 PRO CA C 63.8 0.2 1 469 . 70 PRO CB C 32.3 0.2 1 470 . 70 PRO CG C 27.9 0.2 1 471 . 70 PRO CD C 51.0 0.2 1 472 . 71 ASN H H 9.39 0.05 1 473 . 71 ASN HA H 4.86 0.05 1 474 . 71 ASN HB2 H 2.98 0.05 2 475 . 71 ASN HB3 H 2.80 0.05 2 476 . 71 ASN CA C 54.0 0.2 1 477 . 71 ASN CB C 38.1 0.2 1 478 . 71 ASN N N 120.9 0.2 1 479 . 72 CYS H H 7.25 0.05 1 480 . 72 CYS HA H 4.53 0.05 1 481 . 72 CYS HB2 H 2.77 0.05 2 482 . 72 CYS HB3 H 2.71 0.05 2 483 . 72 CYS CA C 55.4 0.2 1 484 . 72 CYS CB C 29.0 0.2 1 485 . 72 CYS N N 117.9 0.2 1 486 . 73 ALA H H 8.19 0.05 1 487 . 73 ALA HA H 4.78 0.05 1 488 . 73 ALA HB H 1.03 0.05 1 489 . 73 ALA CA C 49.7 0.2 1 490 . 73 ALA CB C 22.1 0.2 1 491 . 73 ALA N N 120.0 0.2 1 492 . 74 ASP H H 8.11 0.05 1 493 . 74 ASP HA H 4.80 0.05 1 494 . 74 ASP HB2 H 2.92 0.05 2 495 . 74 ASP HB3 H 2.69 0.05 2 496 . 74 ASP CB C 41.0 0.2 1 497 . 74 ASP N N 125.0 0.2 1 498 . 75 PRO HA H 4.26 0.05 1 499 . 75 PRO HB2 H 2.25 0.05 2 500 . 75 PRO HB3 H 2.01 0.05 2 501 . 75 PRO HG2 H 1.83 0.05 1 502 . 75 PRO HG3 H 1.83 0.05 1 503 . 75 PRO CA C 64.8 0.2 1 504 . 75 PRO CB C 32.0 0.2 1 505 . 76 ALA H H 8.25 0.05 1 506 . 76 ALA HA H 4.40 0.05 1 507 . 76 ALA HB H 1.46 0.05 1 508 . 76 ALA CA C 54.2 0.2 1 509 . 76 ALA CB C 20.2 0.2 1 510 . 76 ALA N N 119.8 0.2 1 511 . 77 THR HA H 3.97 0.05 1 512 . 77 THR HB H 4.58 0.05 1 513 . 77 THR HG2 H 1.30 0.05 1 514 . 77 THR CA C 61.8 0.2 1 515 . 77 THR CB C 71.1 0.2 1 516 . 77 THR CG2 C 21.5 0.2 1 517 . 78 LEU HA H 4.00 0.05 1 518 . 78 LEU HB2 H 1.74 0.05 1 519 . 78 LEU HB3 H 1.74 0.05 1 520 . 78 LEU HG H 1.37 0.05 1 521 . 78 LEU HD1 H 0.76 0.05 4 522 . 78 LEU HD2 H 0.70 0.05 4 523 . 78 LEU CA C 56.4 0.2 1 524 . 78 LEU CB C 40.0 0.2 1 525 . 78 LEU CG C 27.9 0.2 1 526 . 78 LEU CD1 C 23.0 0.2 4 527 . 78 LEU CD2 C 25.7 0.2 4 528 . 79 THR H H 7.78 0.05 1 529 . 79 THR HA H 3.82 0.05 1 530 . 79 THR HB H 3.99 0.05 1 531 . 79 THR HG2 H 1.34 0.05 1 532 . 79 THR CA C 64.7 0.2 1 533 . 79 THR CB C 70.0 0.2 1 534 . 79 THR CG2 C 23.0 0.2 1 535 . 79 THR N N 118.2 0.2 1 536 . 80 ARG H H 11.38 0.05 1 537 . 80 ARG HA H 5.50 0.05 1 538 . 80 ARG HD2 H 3.20 0.05 1 539 . 80 ARG HD3 H 3.20 0.05 1 540 . 80 ARG CA C 55.2 0.2 1 541 . 80 ARG N N 136.0 0.2 1 542 . 81 PRO HA H 4.66 0.05 1 543 . 81 PRO HB2 H 2.18 0.05 2 544 . 81 PRO HB3 H 1.87 0.05 2 545 . 81 PRO HG2 H 1.73 0.05 1 546 . 81 PRO HG3 H 1.73 0.05 1 547 . 81 PRO HD2 H 4.20 0.05 1 548 . 81 PRO HD3 H 4.20 0.05 1 549 . 81 PRO CA C 66.6 0.2 1 550 . 82 VAL H H 8.11 0.05 1 551 . 82 VAL HA H 3.71 0.05 1 552 . 82 VAL HB H 1.85 0.05 1 553 . 82 VAL HG1 H 0.94 0.05 5 554 . 82 VAL HG2 H 0.84 0.05 5 555 . 82 VAL CA C 65.5 0.2 1 556 . 83 HIS H H 7.80 0.05 1 557 . 83 HIS HA H 3.95 0.05 1 558 . 83 HIS HB2 H 3.23 0.05 1 559 . 83 HIS HB3 H 3.23 0.05 1 560 . 83 HIS HD2 H 6.57 0.05 1 561 . 83 HIS HE1 H 7.57 0.05 1 562 . 83 HIS CA C 64.0 0.2 1 563 . 83 HIS CB C 32.0 0.2 1 564 . 83 HIS N N 120.0 0.2 1 565 . 84 ASP H H 7.19 0.05 1 566 . 84 ASP HA H 4.60 0.05 1 567 . 84 ASP HB2 H 2.80 0.05 1 568 . 84 ASP HB3 H 2.80 0.05 1 569 . 84 ASP CA C 58.1 0.2 1 570 . 84 ASP CB C 41.6 0.2 1 571 . 84 ASP N N 118.4 0.2 1 572 . 85 ALA H H 8.75 0.05 1 573 . 85 ALA HA H 3.96 0.05 1 574 . 85 ALA HB H 1.41 0.05 1 575 . 85 ALA CA C 56.4 0.2 1 576 . 85 ALA CB C 17.8 0.2 1 577 . 85 ALA N N 121.9 0.2 1 578 . 86 ALA H H 7.64 0.05 1 579 . 86 ALA HA H 3.96 0.05 1 580 . 86 ALA HB H 1.45 0.05 1 581 . 86 ALA CA C 55.4 0.2 1 582 . 86 ALA CB C 20.0 0.2 1 583 . 86 ALA N N 118.2 0.2 1 584 . 87 ARG H H 8.51 0.05 1 585 . 87 ARG HB2 H 2.15 0.05 2 586 . 87 ARG HB3 H 2.03 0.05 2 587 . 87 ARG CA C 59.4 0.2 1 588 . 87 ARG N N 117.2 0.2 1 589 . 88 GLU H H 8.26 0.05 1 590 . 88 GLU HA H 4.15 0.05 1 591 . 88 GLU HB2 H 2.53 0.05 2 592 . 88 GLU HB3 H 2.32 0.05 2 593 . 88 GLU CA C 57.4 0.2 1 594 . 88 GLU N N 114.3 0.2 1 595 . 89 GLY H H 7.00 0.05 1 596 . 89 GLY HA2 H 2.69 0.05 2 597 . 89 GLY HA3 H 2.55 0.05 2 598 . 89 GLY CA C 44.7 0.2 1 599 . 89 GLY N N 105.6 0.2 1 600 . 90 PHE H H 7.64 0.05 1 601 . 90 PHE HA H 4.95 0.05 1 602 . 90 PHE HB2 H 3.35 0.05 2 603 . 90 PHE HB3 H 2.52 0.05 2 604 . 90 PHE HD1 H 7.02 0.05 1 605 . 90 PHE HD2 H 7.02 0.05 1 606 . 90 PHE HE1 H 7.40 0.05 1 607 . 90 PHE HE2 H 7.40 0.05 1 608 . 90 PHE HZ H 7.30 0.05 1 609 . 90 PHE CA C 56.4 0.2 1 610 . 90 PHE N N 122.2 0.2 1 611 . 91 LEU H H 8.35 0.05 1 612 . 91 LEU HA H 3.68 0.05 1 613 . 91 LEU HB2 H 1.73 0.05 2 614 . 91 LEU HB3 H 1.33 0.05 2 615 . 91 LEU HG H 1.40 0.05 1 616 . 91 LEU HD1 H 0.78 0.05 4 617 . 91 LEU HD2 H 0.48 0.05 4 618 . 91 LEU CA C 58.2 0.2 1 619 . 91 LEU CB C 41.4 0.2 1 620 . 91 LEU CD1 C 26.3 0.2 4 621 . 91 LEU CD2 C 23.0 0.2 4 622 . 91 LEU N N 128.2 0.2 1 623 . 92 ASP H H 8.78 0.05 1 624 . 92 ASP HA H 4.15 0.05 1 625 . 92 ASP HB2 H 2.76 0.05 2 626 . 92 ASP HB3 H 2.55 0.05 2 627 . 92 ASP CA C 57.8 0.2 1 628 . 92 ASP CB C 38.7 0.2 1 629 . 92 ASP N N 117.2 0.2 1 630 . 93 THR H H 7.48 0.05 1 631 . 93 THR HA H 3.61 0.05 1 632 . 93 THR HB H 4.03 0.05 1 633 . 93 THR HG2 H 1.11 0.05 1 634 . 93 THR CA C 65.9 0.2 1 635 . 93 THR CG2 C 23.6 0.2 1 636 . 93 THR N N 118.3 0.2 1 637 . 94 LEU H H 7.75 0.05 1 638 . 94 LEU HD1 H 0.80 0.05 4 639 . 94 LEU CA C 58.8 0.2 1 640 . 94 LEU CD1 C 27.4 0.2 4 641 . 94 LEU N N 123.8 0.2 1 642 . 95 VAL H H 8.59 0.05 1 643 . 95 VAL HA H 3.57 0.05 1 644 . 95 VAL HB H 1.96 0.05 1 645 . 95 VAL HG1 H 0.89 0.05 1 646 . 95 VAL HG2 H 0.54 0.05 1 647 . 95 VAL CA C 67.1 0.2 1 648 . 95 VAL CB C 31.7 0.2 1 649 . 95 VAL CG1 C 21.4 0.2 1 650 . 95 VAL CG2 C 23.0 0.2 1 651 . 95 VAL N N 120.0 0.2 1 652 . 96 VAL H H 7.58 0.05 1 653 . 96 VAL HA H 3.65 0.05 1 654 . 96 VAL HB H 2.20 0.05 1 655 . 96 VAL HG1 H 0.90 0.05 1 656 . 96 VAL HG2 H 1.10 0.05 1 657 . 96 VAL CA C 66.5 0.2 1 658 . 96 VAL CB C 31.7 0.2 1 659 . 96 VAL CG1 C 22.5 0.2 1 660 . 96 VAL CG2 C 23.0 0.2 1 661 . 96 VAL N N 119.3 0.2 1 662 . 97 LEU H H 8.05 0.05 1 663 . 97 LEU HA H 3.81 0.05 1 664 . 97 LEU HD1 H 0.64 0.05 4 665 . 97 LEU CA C 58.3 0.2 1 666 . 97 LEU CD1 C 26.8 0.2 4 667 . 97 LEU N N 120.6 0.2 1 668 . 98 HIS H H 9.04 0.05 1 669 . 98 HIS HA H 4.60 0.05 1 670 . 98 HIS HB2 H 3.58 0.05 2 671 . 98 HIS HB3 H 3.10 0.05 2 672 . 98 HIS HD2 H 7.38 0.05 1 673 . 98 HIS HE1 H 7.74 0.05 1 674 . 98 HIS CA C 58.4 0.2 1 675 . 98 HIS CB C 32.8 0.2 1 676 . 98 HIS N N 121.2 0.2 1 677 . 99 ARG H H 9.17 0.05 1 678 . 99 ARG HA H 3.80 0.05 1 679 . 99 ARG HB2 H 1.88 0.05 1 680 . 99 ARG HB3 H 1.88 0.05 1 681 . 99 ARG HG2 H 1.60 0.05 1 682 . 99 ARG HG3 H 1.60 0.05 1 683 . 99 ARG HD2 H 3.10 0.05 1 684 . 99 ARG HD3 H 3.10 0.05 1 685 . 99 ARG CA C 59.2 0.2 1 686 . 99 ARG CB C 30.0 0.2 1 687 . 99 ARG CD C 44.0 0.2 1 688 . 99 ARG N N 121.4 0.2 1 689 . 100 ALA H H 7.35 0.05 1 690 . 100 ALA HA H 4.45 0.05 1 691 . 100 ALA HB H 1.62 0.05 1 692 . 100 ALA CA C 52.0 0.2 1 693 . 100 ALA CB C 21.1 0.2 1 694 . 100 ALA N N 120.0 0.2 1 695 . 101 GLY H H 7.95 0.05 1 696 . 101 GLY HA2 H 4.42 0.05 2 697 . 101 GLY HA3 H 3.70 0.05 2 698 . 101 GLY CA C 44.6 0.2 1 699 . 101 GLY N N 105.5 0.2 1 700 . 102 ALA H H 8.41 0.05 1 701 . 102 ALA HA H 4.23 0.05 1 702 . 102 ALA HB H 1.11 0.05 1 703 . 102 ALA CA C 52.6 0.2 1 704 . 102 ALA CB C 20.2 0.2 1 705 . 102 ALA N N 124.9 0.2 1 706 . 103 ARG H H 6.95 0.05 9 707 . 103 ARG HA H 4.28 0.05 1 708 . 103 ARG HB2 H 2.12 0.05 2 709 . 103 ARG HB3 H 1.82 0.05 2 710 . 103 ARG HG2 H 1.65 0.05 1 711 . 103 ARG HG3 H 1.65 0.05 1 712 . 103 ARG HD2 H 3.29 0.05 2 713 . 103 ARG HD3 H 3.07 0.05 2 714 . 103 ARG CA C 56.0 0.2 1 715 . 103 ARG CD C 42.7 0.2 1 716 . 103 ARG N N 118.9 0.2 9 717 . 104 LEU H H 9.10 0.05 1 718 . 104 LEU HA H 4.32 0.05 1 719 . 104 LEU HB2 H 1.48 0.05 2 720 . 104 LEU HB3 H 1.40 0.05 2 721 . 104 LEU HD1 H 0.50 0.05 4 722 . 104 LEU HD2 H 0.11 0.05 4 723 . 104 LEU CA C 54.1 0.2 1 724 . 104 LEU CB C 42.3 0.2 1 725 . 104 LEU CD1 C 22.3 0.2 4 726 . 104 LEU CD2 C 25.1 0.2 4 727 . 104 LEU N N 120.9 0.2 1 728 . 105 ASP H H 8.94 0.05 1 729 . 105 ASP HA H 4.63 0.05 1 730 . 105 ASP HB2 H 2.93 0.05 2 731 . 105 ASP HB3 H 2.40 0.05 2 732 . 105 ASP CA C 52.5 0.2 1 733 . 105 ASP CB C 39.5 0.2 1 734 . 105 ASP N N 119.6 0.2 1 735 . 106 VAL H H 7.05 0.05 1 736 . 106 VAL HA H 4.42 0.05 1 737 . 106 VAL HB H 1.80 0.05 1 738 . 106 VAL HG1 H 0.88 0.05 1 739 . 106 VAL HG2 H 0.70 0.05 1 740 . 106 VAL CA C 59.5 0.2 1 741 . 106 VAL CB C 33.8 0.2 1 742 . 106 VAL CG2 C 18.9 0.2 1 743 . 106 VAL N N 114.1 0.2 1 744 . 107 CYS H H 8.60 0.05 1 745 . 107 CYS HA H 4.95 0.05 1 746 . 107 CYS HB2 H 2.80 0.05 2 747 . 107 CYS HB3 H 2.70 0.05 2 748 . 107 CYS CA C 58.4 0.2 1 749 . 107 CYS CB C 30.4 0.2 1 750 . 107 CYS N N 122.9 0.2 1 751 . 108 ASP H H 8.24 0.05 9 752 . 108 ASP HA H 4.56 0.05 9 753 . 108 ASP HB2 H 3.17 0.05 9 754 . 108 ASP HB3 H 3.17 0.05 9 755 . 108 ASP N N 122.7 0.2 9 756 . 109 ALA HA H 3.77 0.05 1 757 . 109 ALA HB H 0.49 0.05 1 758 . 109 ALA CA C 54.5 0.2 1 759 . 109 ALA CB C 17.5 0.2 1 760 . 110 TRP H H 8.22 0.05 1 761 . 110 TRP HA H 4.62 0.05 1 762 . 110 TRP HB2 H 3.54 0.05 1 763 . 110 TRP HB3 H 3.54 0.05 1 764 . 110 TRP HE3 H 7.20 0.05 4 765 . 110 TRP HZ3 H 7.00 0.05 4 766 . 110 TRP HH2 H 7.42 0.05 4 767 . 110 TRP CA C 58.5 0.2 1 768 . 110 TRP CB C 29.0 0.2 1 769 . 110 TRP N N 118.9 0.2 1 770 . 111 GLY H H 8.55 0.05 1 771 . 111 GLY CA C 46.0 0.2 1 772 . 111 GLY N N 124.2 0.2 1 773 . 112 ARG H H 8.55 0.05 1 774 . 112 ARG CA C 56.4 0.2 1 775 . 112 ARG N N 124.2 0.2 1 776 . 113 LEU H H 9.90 0.05 1 777 . 113 LEU HA H 5.07 0.05 1 778 . 113 LEU HB2 H 1.80 0.05 1 779 . 113 LEU HB3 H 1.80 0.05 1 780 . 113 LEU HG H 1.80 0.05 1 781 . 113 LEU HD1 H 0.93 0.05 4 782 . 113 LEU HD2 H 0.82 0.05 4 783 . 113 LEU CA C 53.6 0.2 1 784 . 113 LEU CG C 27.9 0.2 1 785 . 113 LEU CD1 C 26.3 0.2 4 786 . 113 LEU CD2 C 24.1 0.2 4 787 . 113 LEU N N 127.0 0.2 1 788 . 114 PRO HA H 4.10 0.05 1 789 . 114 PRO HB2 H 1.88 0.05 9 790 . 114 PRO HB3 H 1.88 0.05 9 791 . 114 PRO HD2 H 3.90 0.05 1 792 . 114 PRO HD3 H 3.90 0.05 1 793 . 114 PRO CA C 67.2 0.2 1 794 . 115 VAL H H 8.18 0.05 1 795 . 115 VAL HA H 3.62 0.05 1 796 . 115 VAL HB H 1.85 0.05 1 797 . 115 VAL HG1 H 0.80 0.05 1 798 . 115 VAL HG2 H 0.48 0.05 1 799 . 115 VAL CA C 65.3 0.2 1 800 . 115 VAL CB C 30.6 0.2 1 801 . 115 VAL CG2 C 23.0 0.2 1 802 . 115 VAL N N 115.0 0.2 1 803 . 116 ASP H H 7.03 0.05 1 804 . 116 ASP HA H 4.50 0.05 1 805 . 116 ASP HB2 H 2.94 0.05 2 806 . 116 ASP HB3 H 2.78 0.05 2 807 . 116 ASP CA C 57.8 0.2 1 808 . 116 ASP N N 122.7 0.2 1 809 . 117 LEU H H 7.34 0.05 1 810 . 117 LEU HA H 4.12 0.05 1 811 . 117 LEU HB2 H 1.81 0.05 1 812 . 117 LEU HB3 H 1.81 0.05 1 813 . 117 LEU HD1 H 1.16 0.05 4 814 . 117 LEU HD2 H 0.80 0.05 4 815 . 117 LEU CA C 57.3 0.2 1 816 . 117 LEU CB C 41.4 0.2 1 817 . 117 LEU CD1 C 27.9 0.2 4 818 . 117 LEU CD2 C 22.5 0.2 4 819 . 117 LEU N N 120.0 0.2 1 820 . 118 ALA H H 7.93 0.05 1 821 . 118 ALA HA H 4.12 0.05 1 822 . 118 ALA HB H 1.49 0.05 1 823 . 118 ALA CA C 55.4 0.2 1 824 . 118 ALA CB C 18.5 0.2 1 825 . 118 ALA N N 120.1 0.2 1 826 . 119 GLU H H 8.39 0.05 1 827 . 119 GLU HA H 3.95 0.05 1 828 . 119 GLU HB2 H 2.20 0.05 2 829 . 119 GLU HB3 H 2.01 0.05 2 830 . 119 GLU HG2 H 2.60 0.05 2 831 . 119 GLU HG3 H 2.20 0.05 2 832 . 119 GLU CA C 59.6 0.2 1 833 . 119 GLU CB C 29.5 0.2 1 834 . 119 GLU CG C 38.3 0.2 1 835 . 119 GLU N N 117.5 0.2 1 836 . 120 GLU H H 8.18 0.05 1 837 . 120 GLU HA H 3.96 0.05 1 838 . 120 GLU HB2 H 2.12 0.05 1 839 . 120 GLU HB3 H 2.12 0.05 1 840 . 120 GLU HG2 H 2.30 0.05 2 841 . 120 GLU HG3 H 2.12 0.05 2 842 . 120 GLU CB C 30.1 0.2 1 843 . 120 GLU CG C 36.7 0.2 1 844 . 120 GLU N N 122.1 0.2 1 845 . 121 GLN H H 7.40 0.05 1 846 . 121 GLN HA H 3.96 0.05 1 847 . 121 GLN CA C 54.8 0.2 1 848 . 121 GLN N N 113.6 0.2 1 849 . 122 GLY H H 7.44 0.05 1 850 . 122 GLY HA2 H 3.96 0.05 2 851 . 122 GLY HA3 H 3.72 0.05 2 852 . 122 GLY CA C 45.9 0.2 1 853 . 122 GLY N N 107.2 0.2 1 854 . 123 HIS H H 8.10 0.05 1 855 . 123 HIS HA H 5.18 0.05 1 856 . 123 HIS HB2 H 3.14 0.05 2 857 . 123 HIS HB3 H 3.07 0.05 2 858 . 123 HIS HD2 H 7.46 0.05 1 859 . 123 HIS CA C 53.5 0.2 1 860 . 123 HIS CB C 29.6 0.2 1 861 . 123 HIS N N 120.8 0.2 1 862 . 124 ARG H H 8.18 0.05 1 863 . 124 ARG HA H 3.95 0.05 1 864 . 124 ARG CA C 59.7 0.2 1 865 . 124 ARG N N 126.2 0.2 1 866 . 125 ASP H H 8.93 0.05 1 867 . 125 ASP HA H 4.45 0.05 1 868 . 125 ASP HB2 H 2.72 0.05 1 869 . 125 ASP HB3 H 2.72 0.05 1 870 . 125 ASP CA C 57.5 0.2 1 871 . 125 ASP CB C 39.4 0.2 1 872 . 125 ASP N N 120.4 0.2 1 873 . 126 ILE H H 7.82 0.05 1 874 . 126 ILE HA H 3.70 0.05 1 875 . 126 ILE HB H 1.95 0.05 1 876 . 126 ILE HG12 H 1.48 0.05 1 877 . 126 ILE HG13 H 1.48 0.05 1 878 . 126 ILE HG2 H 0.81 0.05 1 879 . 126 ILE HD1 H 0.64 0.05 1 880 . 126 ILE CA C 64.7 0.2 1 881 . 126 ILE CB C 37.5 0.2 1 882 . 126 ILE CD1 C 13.4 0.2 1 883 . 126 ILE N N 122.8 0.2 1 884 . 127 ALA H H 8.35 0.05 1 885 . 127 ALA HA H 3.90 0.05 1 886 . 127 ALA HB H 1.47 0.05 1 887 . 127 ALA CA C 56.2 0.2 1 888 . 127 ALA CB C 18.0 0.2 1 889 . 127 ALA N N 123.0 0.2 1 890 . 128 ARG H H 8.21 0.05 1 891 . 128 ARG HA H 4.09 0.05 1 892 . 128 ARG HB2 H 1.98 0.05 1 893 . 128 ARG HB3 H 1.98 0.05 1 894 . 128 ARG HG2 H 1.85 0.05 2 895 . 128 ARG HG3 H 1.65 0.05 2 896 . 128 ARG HD2 H 3.24 0.05 1 897 . 128 ARG HD3 H 3.24 0.05 1 898 . 128 ARG CA C 59.0 0.2 1 899 . 128 ARG CB C 30.0 0.2 1 900 . 128 ARG CD C 43.8 0.2 1 901 . 128 ARG N N 117.8 0.2 1 902 . 129 TYR H H 7.71 0.05 1 903 . 129 TYR HA H 4.03 0.05 1 904 . 129 TYR HB2 H 3.20 0.05 2 905 . 129 TYR HB3 H 3.08 0.05 2 906 . 129 TYR HD1 H 6.82 0.05 1 907 . 129 TYR HD2 H 6.82 0.05 1 908 . 129 TYR HE1 H 6.58 0.05 1 909 . 129 TYR HE2 H 6.58 0.05 1 910 . 129 TYR CA C 62.1 0.2 1 911 . 129 TYR CB C 38.3 0.2 1 912 . 129 TYR N N 121.5 0.2 1 913 . 130 LEU H H 8.56 0.05 1 914 . 130 LEU HA H 3.78 0.05 1 915 . 130 LEU HB2 H 1.90 0.05 2 916 . 130 LEU HB3 H 1.82 0.05 2 917 . 130 LEU HD1 H 0.94 0.05 4 918 . 130 LEU HD2 H 0.62 0.05 1 919 . 130 LEU CA C 57.8 0.2 1 920 . 130 LEU N N 120.0 0.2 1 921 . 131 HIS H H 8.73 0.05 1 922 . 131 HIS HA H 4.45 0.05 1 923 . 131 HIS HB2 H 3.14 0.05 1 924 . 131 HIS HB3 H 3.14 0.05 1 925 . 131 HIS CA C 59.4 0.2 1 926 . 131 HIS CB C 29.5 0.2 9 927 . 131 HIS N N 118.7 0.2 1 928 . 132 ALA H H 7.72 0.05 1 929 . 132 ALA HA H 4.20 0.05 1 930 . 132 ALA HB H 1.40 0.05 1 931 . 132 ALA CA C 54.0 0.2 1 932 . 132 ALA CB C 18.0 0.2 1 933 . 132 ALA N N 121.8 0.2 1 934 . 133 ALA H H 7.77 0.05 1 935 . 133 ALA HA H 4.12 0.05 1 936 . 133 ALA HB H 1.08 0.05 1 937 . 133 ALA CA C 53.8 0.2 1 938 . 133 ALA CB C 18.9 0.2 1 939 . 133 ALA N N 121.2 0.2 1 940 . 134 THR H H 7.72 0.05 1 941 . 134 THR HA H 4.36 0.05 1 942 . 134 THR HB H 4.38 0.05 1 943 . 134 THR HG2 H 1.10 0.05 1 944 . 134 THR CA C 62.2 0.2 1 945 . 134 THR CB C 69.6 0.2 1 946 . 134 THR CG2 C 21.9 0.2 1 947 . 134 THR N N 109.2 0.2 1 948 . 135 GLY H H 7.92 0.05 1 949 . 135 GLY HA2 H 4.05 0.05 2 950 . 135 GLY HA3 H 3.91 0.05 2 951 . 135 GLY CA C 45.8 0.2 1 952 . 135 GLY N N 112.0 0.2 1 953 . 136 ASP H H 7.99 0.05 1 954 . 136 ASP HA H 4.42 0.05 1 955 . 136 ASP HB2 H 2.65 0.05 2 956 . 136 ASP HB3 H 2.55 0.05 2 957 . 136 ASP CA C 55.5 0.2 1 958 . 136 ASP CB C 42.1 0.2 1 959 . 136 ASP N N 126.9 0.2 1 stop_ save_