data_6401 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of R55F mutant of Mason-Pfizer monkey virus matrix protein ; _BMRB_accession_number 6401 _BMRB_flat_file_name bmr6401.str _Entry_type original _Submission_date 2004-11-24 _Accession_date 2004-11-24 _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 Veverka Vaclav . . 2 Vlach Jiri . . 3 Lipov Jan . . 4 Rumlova Michaela . . 5 Ruml Tomas . . 6 Hrabal Richard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 476 "13C chemical shifts" 297 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6400 'wt ma' stop_ _Original_release_date 2005-07-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of 1H, 13C, and 15N resonances of WT matrix protein and its R55F mutant from Mason-Pfizer monkey virus ; _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 Vlach Jiri . . 2 Lipov Jan . . 3 Veverka V. . . 4 Rumlova M. . . 5 Ruml Tomas . . 6 Hrabal Richard . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 381 _Page_last 382 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name R55F _Abbreviation_common R55F _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label R55F $R55F_mutant_of_M-PMV_matrix_protein 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_R55F_mutant_of_M-PMV_matrix_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R55F _Abbreviation_common R55F _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MGQELSQHERYVEQLKQALK TRGVKVKYADLLKFFDFVKD TCPWFPQEGTIDIKFWRRVG DCFQDYYNTFGPEKVPVTAF SYWNLIKELIDKKEVNPQVM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 GLN 4 GLU 5 LEU 6 SER 7 GLN 8 HIS 9 GLU 10 ARG 11 TYR 12 VAL 13 GLU 14 GLN 15 LEU 16 LYS 17 GLN 18 ALA 19 LEU 20 LYS 21 THR 22 ARG 23 GLY 24 VAL 25 LYS 26 VAL 27 LYS 28 TYR 29 ALA 30 ASP 31 LEU 32 LEU 33 LYS 34 PHE 35 PHE 36 ASP 37 PHE 38 VAL 39 LYS 40 ASP 41 THR 42 CYS 43 PRO 44 TRP 45 PHE 46 PRO 47 GLN 48 GLU 49 GLY 50 THR 51 ILE 52 ASP 53 ILE 54 LYS 55 PHE 56 TRP 57 ARG 58 ARG 59 VAL 60 GLY 61 ASP 62 CYS 63 PHE 64 GLN 65 ASP 66 TYR 67 TYR 68 ASN 69 THR 70 PHE 71 GLY 72 PRO 73 GLU 74 LYS 75 VAL 76 PRO 77 VAL 78 THR 79 ALA 80 PHE 81 SER 82 TYR 83 TRP 84 ASN 85 LEU 86 ILE 87 LYS 88 GLU 89 LEU 90 ILE 91 ASP 92 LYS 93 LYS 94 GLU 95 VAL 96 ASN 97 PRO 98 GLN 99 VAL 100 MET 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 BMRB 18282 M-PMV_MATRIX_PROTEIN 99.00 124 98.99 98.99 3.31e-66 BMRB 25087 MPMV_MA_Y28F_Y67F 99.00 125 96.97 98.99 5.09e-65 BMRB 6400 wild-type_matrix_protein_of_M-PMV 100.00 100 99.00 99.00 3.67e-66 PDB 1BAX "Mason-Pfizer Monkey Virus Matrix Protein, Nmr, Average Structure" 94.00 94 98.94 98.94 3.35e-61 PDB 2F76 "Solution Structure Of The M-Pmv Wild Type Matrix Protein (P10)" 100.00 100 99.00 99.00 3.67e-66 PDB 2F77 "Solution Structure Of The R55f Mutant Of M-Pmv Matrix Protein (P10)" 100.00 100 100.00 100.00 2.96e-67 PDB 2LPY "Solution Structure Of The M-Pmv Myristoylated Matrix Protein" 99.00 124 98.99 98.99 3.31e-66 GB AAA47710 "gag polyprotein [Mason-Pfizer monkey virus]" 100.00 657 99.00 99.00 5.49e-62 GB AAA47730 "gag polyprotein [Simian retrovirus 1]" 100.00 658 99.00 99.00 4.67e-62 GB AAC82573 "Pr78 [Mason-Pfizer monkey virus]" 100.00 657 99.00 99.00 5.49e-62 GB AAC82574 "Pr95 [Mason-Pfizer monkey virus]" 100.00 911 99.00 99.00 2.27e-61 GB AAC82576 "RT-IN [Mason-Pfizer monkey virus]" 100.00 1771 99.00 99.00 4.12e-62 PIR FOLJSA "gag polyprotein - simian AIDS retrovirus SRV-1" 100.00 658 99.00 99.00 4.67e-62 REF NP_056891 "RT-IN [Mason-Pfizer monkey virus]" 100.00 1771 99.00 99.00 4.12e-62 REF NP_056892 "Pr95 [Mason-Pfizer monkey virus]" 100.00 911 99.00 99.00 2.27e-61 REF NP_056893 "Pr78 [Mason-Pfizer monkey virus]" 100.00 657 99.00 99.00 5.49e-62 REF NP_954557 "p10 MA [Mason-Pfizer monkey virus]" 99.00 99 98.99 98.99 4.01e-65 REF NP_954565 "RT-IN [Mason-Pfizer monkey virus]" 100.00 1771 99.00 99.00 4.12e-62 SP P04022 "RecName: Full=Gag polyprotein; AltName: Full=Core polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: F" 100.00 658 99.00 99.00 4.67e-62 SP P07567 "RecName: Full=Gag polyprotein; AltName: Full=Core polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: F" 100.00 657 99.00 99.00 5.49e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $R55F_mutant_of_M-PMV_matrix_protein 'Mason-Pfizer monkey virus' 11855 Viruses . Betaretrovirus 'Mason-Pfizer monkey virus' 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 $R55F_mutant_of_M-PMV_matrix_protein 'recombinant technology' . . . . . 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 $R55F_mutant_of_M-PMV_matrix_protein 1 mM '[U-13C; U-15N]' NaH2PO4/Na2HPO4 100 mM . NaCl 200 mM . D2O 10 % . DTT 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.110 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz_Bruker_Avance _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC-TOCSY _Sample_label $sample_1 save_ save_HcCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-COSY _Sample_label $sample_1 save_ save_3D_15N-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _Sample_label $sample_1 save_ save_4D_13C,15N-edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N-edited NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,15N-edited NOESY' _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 6.0 0.1 pH temperature 298 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $entry_citation $entry_citation DSS C 13 'methyl carbons' ppm 0 internal indirect . . . 0.25145 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name R55F _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 MET CA C 55.453 0.098 1 2 . 1 MET CB C 31.555 0.055 1 3 . 1 MET CG C 35.359 0.052 1 4 . 1 MET HA H 3.964 0.007 1 5 . 1 MET HB2 H 1.817 0.021 2 6 . 1 MET HB3 H 1.684 0.010 2 7 . 1 MET HG2 H 1.881 0.004 2 8 . 2 GLY CA C 45.215 0.014 1 9 . 2 GLY H H 8.448 0.010 1 10 . 2 GLY N N 109.920 0.042 1 11 . 2 GLY HA2 H 3.955 0.014 2 12 . 3 GLN CA C 56.111 0.044 1 13 . 3 GLN CB C 29.671 0.089 1 14 . 3 GLN CG C 33.962 0.011 1 15 . 3 GLN HA H 4.289 0.011 1 16 . 3 GLN HB2 H 2.014 0.015 2 17 . 3 GLN HB3 H 1.917 0.004 2 18 . 3 GLN H H 8.270 0.020 1 19 . 3 GLN N N 119.673 0.201 1 20 . 3 GLN HG2 H 2.292 0.010 2 21 . 4 GLU CA C 56.641 0.149 1 22 . 4 GLU CB C 30.264 0.074 1 23 . 4 GLU CG C 36.139 0.011 1 24 . 4 GLU HA H 4.252 0.009 1 25 . 4 GLU H H 8.599 0.005 1 26 . 4 GLU N N 122.630 0.049 1 27 . 4 GLU HB2 H 1.923 0.027 2 28 . 4 GLU HG2 H 2.216 0.012 2 29 . 5 LEU CA C 55.296 0.052 1 30 . 5 LEU CB C 43.073 0.050 1 31 . 5 LEU CD1 C 25.215 0.120 2 32 . 5 LEU CD2 C 23.190 0.030 2 33 . 5 LEU CG C 27.248 0.041 1 34 . 5 LEU HA H 4.393 0.006 1 35 . 5 LEU HG H 1.617 0.021 1 36 . 5 LEU H H 8.283 0.009 1 37 . 5 LEU N N 123.661 0.057 1 38 . 5 LEU HB2 H 1.544 0.012 2 39 . 5 LEU HD1 H 0.753 0.011 2 40 . 5 LEU HD2 H 0.716 0.002 2 41 . 6 SER CA C 58.056 0.080 1 42 . 6 SER CB C 65.019 0.063 1 43 . 6 SER HA H 4.446 0.010 1 44 . 6 SER HB2 H 4.266 0.011 2 45 . 6 SER HB3 H 4.025 0.010 2 46 . 6 SER H H 8.933 0.007 1 47 . 6 SER N N 118.588 0.058 1 48 . 7 GLN CA C 59.618 0.023 1 49 . 7 GLN CB C 27.988 0.088 1 50 . 7 GLN CG C 33.441 0.072 1 51 . 7 GLN HA H 3.963 0.007 1 52 . 7 GLN H H 8.866 0.010 1 53 . 7 GLN N N 121.054 0.083 1 54 . 7 GLN HB2 H 2.097 0.009 2 55 . 7 GLN HG2 H 2.469 0.009 2 56 . 8 HIS CA C 59.329 0.104 1 57 . 8 HIS CB C 29.159 0.111 1 58 . 8 HIS HA H 4.413 0.014 1 59 . 8 HIS HB2 H 3.226 0.009 2 60 . 8 HIS HB3 H 3.036 0.016 2 61 . 8 HIS HD2 H 7.371 0.022 2 62 . 8 HIS H H 8.690 0.012 1 63 . 8 HIS N N 118.408 0.071 1 64 . 9 GLU CA C 59.602 0.061 1 65 . 9 GLU CB C 30.291 0.038 1 66 . 9 GLU CG C 37.457 0.123 1 67 . 9 GLU HA H 3.900 0.010 1 68 . 9 GLU H H 7.860 0.010 1 69 . 9 GLU N N 118.573 0.056 1 70 . 9 GLU HB2 H 2.158 0.009 2 71 . 9 GLU HG2 H 2.346 0.013 2 72 . 10 ARG CA C 59.604 0.015 1 73 . 10 ARG CB C 30.185 0.052 1 74 . 10 ARG CD C 43.505 0.035 1 75 . 10 ARG CG C 28.028 0.160 1 76 . 10 ARG HA H 3.948 0.006 1 77 . 10 ARG HD2 H 3.161 0.005 2 78 . 10 ARG HD3 H 3.100 0.004 2 79 . 10 ARG H H 8.380 0.016 1 80 . 10 ARG N N 119.038 0.069 1 81 . 10 ARG HB2 H 1.829 0.013 2 82 . 10 ARG HG2 H 1.550 0.012 2 83 . 11 TYR CA C 61.045 0.057 1 84 . 11 TYR CB C 38.297 0.016 1 85 . 11 TYR HA H 4.116 0.009 1 86 . 11 TYR H H 8.073 0.034 1 87 . 11 TYR HB2 H 3.052 0.005 2 88 . 11 TYR HD1 H 6.712 0.028 3 89 . 12 VAL CA C 67.208 0.112 1 90 . 12 VAL CB C 31.275 0.103 1 91 . 12 VAL CG1 C 22.756 0.077 2 92 . 12 VAL HA H 3.058 0.009 1 93 . 12 VAL HB H 1.985 0.011 1 94 . 12 VAL H H 7.605 0.012 1 95 . 12 VAL N N 118.345 0.075 1 96 . 12 VAL HG1 H 0.598 0.008 2 97 . 13 GLU CA C 59.627 0.106 1 98 . 13 GLU CB C 29.142 0.066 1 99 . 13 GLU CG C 35.457 0.153 1 100 . 13 GLU HA H 4.141 0.010 1 101 . 13 GLU H H 8.531 0.011 1 102 . 13 GLU N N 121.056 0.061 1 103 . 13 GLU HB2 H 2.120 0.007 2 104 . 13 GLU HG2 H 2.098 0.014 2 105 . 14 GLN CA C 59.263 0.053 1 106 . 14 GLN CB C 28.030 0.049 1 107 . 14 GLN CG C 34.414 0.091 1 108 . 14 GLN HA H 3.915 0.005 1 109 . 14 GLN HB2 H 2.135 0.011 2 110 . 14 GLN HB3 H 1.983 0.016 2 111 . 14 GLN H H 8.354 0.008 1 112 . 14 GLN N N 118.201 0.050 1 113 . 14 GLN HG2 H 2.453 0.005 2 114 . 15 LEU CA C 57.821 0.142 1 115 . 15 LEU CB C 42.123 0.064 1 116 . 15 LEU CD1 C 25.842 0.113 2 117 . 15 LEU CG C 26.911 0.086 1 118 . 15 LEU HA H 3.891 0.014 1 119 . 15 LEU HB2 H 1.663 0.010 2 120 . 15 LEU HB3 H 1.032 0.010 2 121 . 15 LEU HG H 1.249 0.010 1 122 . 15 LEU H H 7.402 0.016 1 123 . 15 LEU N N 121.775 0.063 1 124 . 15 LEU HD1 H 0.599 0.020 2 125 . 16 LYS CA C 60.596 0.065 1 126 . 16 LYS CB C 32.232 0.057 1 127 . 16 LYS CD C 29.360 0.123 1 128 . 16 LYS CE C 42.242 0.072 1 129 . 16 LYS CG C 24.831 0.071 1 130 . 16 LYS HA H 3.588 0.010 1 131 . 16 LYS HB2 H 2.223 0.012 2 132 . 16 LYS HB3 H 1.698 0.007 2 133 . 16 LYS H H 8.011 1.418 1 134 . 16 LYS N N 120.509 0.077 1 135 . 16 LYS HD2 H 1.631 0.011 2 136 . 16 LYS HE2 H 2.919 0.017 2 137 . 16 LYS HG2 H 1.184 0.011 2 138 . 17 GLN CA C 58.633 0.072 1 139 . 17 GLN CB C 27.993 0.043 1 140 . 17 GLN CG C 33.986 0.013 1 141 . 17 GLN HA H 4.005 0.010 1 142 . 17 GLN H H 8.412 0.005 1 143 . 17 GLN N N 118.558 0.055 1 144 . 17 GLN HB2 H 2.094 0.008 2 145 . 17 GLN HG2 H 2.494 0.011 2 146 . 18 ALA CA C 55.236 0.073 1 147 . 18 ALA CB C 18.662 0.048 1 148 . 18 ALA HA H 4.099 0.009 1 149 . 18 ALA H H 8.135 0.009 1 150 . 18 ALA N N 124.033 0.058 1 151 . 18 ALA HB H 1.459 0.016 1 152 . 19 LEU CA C 58.196 0.096 1 153 . 19 LEU CB C 40.823 0.042 1 154 . 19 LEU CD1 C 24.294 0.147 2 155 . 19 LEU CG C 26.924 0.107 1 156 . 19 LEU HA H 3.832 0.014 1 157 . 19 LEU HB2 H 1.893 0.013 2 158 . 19 LEU HB3 H 1.323 0.012 2 159 . 19 LEU H H 8.353 0.011 1 160 . 19 LEU N N 119.126 0.053 1 161 . 19 LEU HD1 H 0.664 0.010 2 162 . 20 LYS CA C 59.950 0.058 1 163 . 20 LYS CB C 32.084 0.044 1 164 . 20 LYS CD C 29.280 0.071 1 165 . 20 LYS CG C 25.419 0.086 1 166 . 20 LYS HA H 4.011 0.007 1 167 . 20 LYS H H 8.075 0.013 1 168 . 20 LYS HB2 H 2.041 0.008 2 169 . 20 LYS HG2 H 1.662 0.012 2 170 . 21 THR CA C 65.839 0.097 1 171 . 21 THR CB C 69.159 0.064 1 172 . 21 THR CG2 C 21.995 0.030 1 173 . 21 THR HA H 4.038 0.012 1 174 . 21 THR HB H 4.277 0.008 1 175 . 21 THR H H 8.114 0.008 1 176 . 21 THR N N 115.235 0.060 1 177 . 21 THR HG2 H 1.287 0.013 1 178 . 22 ARG CA C 55.438 0.087 1 179 . 22 ARG CB C 29.930 0.134 1 180 . 22 ARG CD C 43.048 0.042 1 181 . 22 ARG CG C 27.260 0.105 1 182 . 22 ARG HA H 4.384 0.015 1 183 . 22 ARG HB2 H 2.118 0.006 2 184 . 22 ARG HB3 H 1.827 0.008 2 185 . 22 ARG HD2 H 3.123 0.006 2 186 . 22 ARG HD3 H 3.023 0.004 2 187 . 22 ARG H H 7.283 0.011 1 188 . 22 ARG N N 119.103 0.059 1 189 . 22 ARG HG2 H 1.656 0.007 2 190 . 23 GLY CA C 45.570 0.073 1 191 . 23 GLY HA2 H 3.672 0.011 2 192 . 23 GLY HA3 H 4.154 0.011 2 193 . 23 GLY H H 7.901 0.006 1 194 . 23 GLY N N 107.001 0.031 1 195 . 24 VAL CA C 61.919 0.100 1 196 . 24 VAL CB C 32.830 0.049 1 197 . 24 VAL CG1 C 20.773 0.164 2 198 . 24 VAL CG2 C 21.870 0.143 2 199 . 24 VAL HA H 3.979 0.020 1 200 . 24 VAL HB H 1.751 0.010 1 201 . 24 VAL H H 7.802 0.009 1 202 . 24 VAL N N 121.980 0.033 1 203 . 24 VAL HG1 H 0.793 0.031 2 204 . 24 VAL HG2 H 0.742 0.005 2 205 . 25 LYS CA C 56.192 0.142 1 206 . 25 LYS CB C 32.452 0.083 1 207 . 25 LYS CD C 29.267 0.006 1 208 . 25 LYS CG C 24.905 0.038 1 209 . 25 LYS HA H 4.220 0.007 1 210 . 25 LYS HG2 H 1.380 0.011 2 211 . 25 LYS HG3 H 1.619 0.002 2 212 . 25 LYS H H 8.613 0.008 1 213 . 25 LYS N N 128.546 0.052 1 214 . 25 LYS HB2 H 1.675 0.014 2 215 . 26 VAL CA C 59.593 0.027 1 216 . 26 VAL CB C 34.700 0.082 1 217 . 26 VAL CG1 C 21.340 0.123 2 218 . 26 VAL HA H 4.422 0.015 1 219 . 26 VAL HB H 1.921 0.007 1 220 . 26 VAL H H 7.743 0.008 1 221 . 26 VAL N N 121.427 0.036 1 222 . 26 VAL HG1 H 0.753 0.008 2 223 . 27 LYS CA C 55.867 0.079 1 224 . 27 LYS CB C 32.876 0.006 1 225 . 27 LYS CG C 25.422 0.035 1 226 . 27 LYS HA H 4.436 0.009 1 227 . 27 LYS H H 8.828 0.016 1 228 . 27 LYS N N 124.126 0.055 1 229 . 27 LYS HB2 H 1.901 0.012 2 230 . 27 LYS HE2 H 2.988 0.022 2 231 . 27 LYS HG2 H 1.498 0.015 2 232 . 28 TYR CA C 62.898 0.092 1 233 . 28 TYR CB C 38.796 0.114 1 234 . 28 TYR HA H 3.753 0.007 1 235 . 28 TYR H H 7.997 0.010 1 236 . 28 TYR HB2 H 3.082 0.015 2 237 . 28 TYR HD1 H 6.826 0.009 3 238 . 29 ALA CA C 55.339 0.079 1 239 . 29 ALA CB C 18.893 0.036 1 240 . 29 ALA HA H 3.807 0.006 1 241 . 29 ALA H H 9.074 0.010 1 242 . 29 ALA N N 117.487 0.038 1 243 . 29 ALA HB H 1.423 0.010 1 244 . 30 ASP CA C 56.946 0.082 1 245 . 30 ASP CB C 40.775 0.043 1 246 . 30 ASP HA H 4.454 0.009 1 247 . 30 ASP H H 6.757 0.009 1 248 . 30 ASP N N 115.852 0.057 1 249 . 30 ASP HB2 H 2.824 0.015 2 250 . 31 LEU CA C 57.355 0.131 1 251 . 31 LEU CB C 42.202 0.091 1 252 . 31 LEU CD1 C 23.951 0.092 2 253 . 31 LEU CD2 C 24.837 0.087 2 254 . 31 LEU CG C 26.534 0.088 1 255 . 31 LEU HA H 3.981 0.015 1 256 . 31 LEU HB2 H 1.612 0.008 2 257 . 31 LEU HB3 H 1.345 0.015 2 258 . 31 LEU HG H 0.304 0.010 1 259 . 31 LEU H H 7.777 0.011 1 260 . 31 LEU N N 123.068 0.094 1 261 . 31 LEU HD1 H 0.725 0.009 2 262 . 31 LEU HD2 H 0.887 0.013 2 263 . 32 LEU CA C 58.826 0.115 1 264 . 32 LEU CB C 41.987 0.085 1 265 . 32 LEU CD1 C 25.095 0.072 2 266 . 32 LEU CD2 C 24.604 0.065 2 267 . 32 LEU CG C 26.472 0.141 1 268 . 32 LEU HA H 3.954 0.006 1 269 . 32 LEU HB2 H 1.632 0.008 2 270 . 32 LEU HB3 H 1.136 0.015 2 271 . 32 LEU HG H 1.419 0.020 1 272 . 32 LEU H H 8.619 0.011 1 273 . 32 LEU N N 120.334 0.040 1 274 . 32 LEU HD1 H 0.630 0.017 2 275 . 32 LEU HD2 H 0.820 0.016 2 276 . 33 LYS CA C 59.465 0.072 1 277 . 33 LYS CB C 32.220 0.046 1 278 . 33 LYS CD C 29.283 0.071 1 279 . 33 LYS CE C 42.183 0.000 1 280 . 33 LYS CG C 25.298 0.108 1 281 . 33 LYS HA H 4.138 0.011 1 282 . 33 LYS H H 7.565 0.012 1 283 . 33 LYS N N 118.447 0.061 1 284 . 33 LYS HB2 H 1.951 0.009 2 285 . 33 LYS HD2 H 1.703 0.006 2 286 . 33 LYS HE2 H 2.978 0.010 2 287 . 33 LYS HG2 H 1.507 0.010 2 288 . 34 PHE CA C 61.230 0.068 1 289 . 34 PHE CB C 38.411 0.083 1 290 . 34 PHE HA H 4.375 0.010 1 291 . 34 PHE H H 7.923 0.018 1 292 . 34 PHE N N 121.343 0.016 1 293 . 34 PHE HB2 H 3.054 0.011 2 294 . 34 PHE HD1 H 6.821 0.013 3 295 . 35 PHE CA C 64.548 0.158 1 296 . 35 PHE CB C 37.898 0.111 1 297 . 35 PHE HA H 3.872 0.008 1 298 . 35 PHE HB2 H 3.696 0.013 2 299 . 35 PHE HB3 H 2.907 0.010 2 300 . 35 PHE H H 8.424 0.006 1 301 . 35 PHE N N 117.514 0.068 1 302 . 35 PHE HD1 H 6.889 0.014 3 303 . 35 PHE HE1 H 7.007 0.013 3 304 . 36 ASP CA C 57.720 0.126 1 305 . 36 ASP CB C 39.880 0.097 1 306 . 36 ASP HA H 4.571 0.018 1 307 . 36 ASP HB2 H 2.933 0.008 2 308 . 36 ASP HB3 H 2.726 0.014 2 309 . 36 ASP H H 8.374 0.015 1 310 . 36 ASP N N 125.072 0.067 1 311 . 37 PHE CA C 61.483 0.114 1 312 . 37 PHE CB C 38.529 0.045 1 313 . 37 PHE HA H 4.333 0.008 1 314 . 37 PHE H H 7.633 0.017 1 315 . 37 PHE N N 123.318 0.074 1 316 . 37 PHE HB2 H 3.207 0.011 2 317 . 37 PHE HD1 H 6.865 0.021 3 318 . 37 PHE HE1 H 7.031 0.022 3 319 . 38 VAL CA C 67.319 0.079 1 320 . 38 VAL CB C 31.228 0.067 1 321 . 38 VAL CG1 C 23.464 0.062 2 322 . 38 VAL CG2 C 21.820 0.088 2 323 . 38 VAL HA H 2.934 0.012 1 324 . 38 VAL HB H 1.999 0.011 1 325 . 38 VAL H H 8.166 0.021 1 326 . 38 VAL N N 121.484 0.108 1 327 . 38 VAL HG1 H 0.192 0.008 2 328 . 38 VAL HG2 H 0.523 0.015 2 329 . 39 LYS CA C 59.033 0.109 1 330 . 39 LYS CB C 31.603 0.054 1 331 . 39 LYS CD C 29.283 0.000 1 332 . 39 LYS CG C 25.527 0.025 1 333 . 39 LYS HA H 3.738 0.007 1 334 . 39 LYS H H 7.694 0.010 1 335 . 39 LYS N N 119.821 0.059 1 336 . 39 LYS HB2 H 1.774 0.011 2 337 . 39 LYS HG2 H 1.518 0.006 2 338 . 40 ASP CA C 56.986 0.073 1 339 . 40 ASP CB C 41.399 0.055 1 340 . 40 ASP HA H 4.161 0.011 1 341 . 40 ASP HB2 H 2.462 0.011 2 342 . 40 ASP HB3 H 2.401 0.005 2 343 . 40 ASP H H 7.514 0.007 1 344 . 40 ASP N N 116.348 0.063 1 345 . 41 THR CA C 64.096 0.099 1 346 . 41 THR CB C 70.026 0.142 1 347 . 41 THR CG2 C 22.055 0.076 1 348 . 41 THR HA H 3.795 0.014 1 349 . 41 THR HB H 3.584 0.009 1 350 . 41 THR H H 7.477 0.013 1 351 . 41 THR N N 109.470 0.163 1 352 . 41 THR HG2 H 0.430 0.023 1 353 . 42 CYS CA C 55.575 0.150 1 354 . 42 CYS CB C 27.941 0.060 1 355 . 42 CYS HA H 4.301 0.016 1 356 . 42 CYS HB2 H 2.557 0.017 2 357 . 42 CYS HB3 H 1.017 0.009 2 358 . 42 CYS H H 8.247 0.017 1 359 . 42 CYS N N 118.173 0.078 1 360 . 43 PRO CA C 65.328 0.067 1 361 . 43 PRO CB C 31.243 0.023 1 362 . 43 PRO CD C 50.359 0.062 1 363 . 43 PRO CG C 27.466 0.105 1 364 . 43 PRO HA H 4.311 0.005 1 365 . 43 PRO HB2 H 2.382 0.013 2 366 . 43 PRO HB3 H 1.967 0.015 2 367 . 43 PRO HD2 H 3.525 0.009 2 368 . 43 PRO HG2 H 2.031 0.007 2 369 . 44 TRP CA C 53.682 0.089 1 370 . 44 TRP CB C 29.271 0.038 1 371 . 44 TRP HA H 4.313 0.007 1 372 . 44 TRP HB2 H 3.544 0.019 2 373 . 44 TRP HB3 H 3.125 0.017 2 374 . 44 TRP HD1 H 6.965 0.015 1 375 . 44 TRP HH2 H 6.523 0.000 1 376 . 44 TRP H H 6.294 0.016 1 377 . 44 TRP HZ3 H 6.779 0.010 1 378 . 44 TRP N N 112.956 0.058 1 379 . 44 TRP HE1 H 9.972 0.000 1 380 . 45 PHE CA C 56.400 0.028 1 381 . 45 PHE CB C 37.811 0.080 1 382 . 45 PHE HA H 4.253 0.010 1 383 . 45 PHE HB2 H 2.613 0.026 2 384 . 45 PHE HB3 H 1.688 0.014 2 385 . 45 PHE H H 7.206 0.015 1 386 . 45 PHE N N 126.081 0.054 1 387 . 45 PHE HD1 H 6.588 0.011 3 388 . 46 PRO CA C 62.937 0.124 1 389 . 46 PRO CB C 34.668 0.187 1 390 . 46 PRO CD C 50.550 0.083 1 391 . 46 PRO CG C 27.190 0.000 1 392 . 46 PRO HA H 4.739 0.015 1 393 . 46 PRO HB2 H 2.299 0.017 2 394 . 46 PRO HB3 H 2.030 0.012 2 395 . 46 PRO HD2 H 3.824 0.009 2 396 . 46 PRO HD3 H 2.634 0.014 2 397 . 46 PRO HG2 H 1.944 0.005 2 398 . 47 GLN CA C 56.575 0.068 1 399 . 47 GLN CB C 29.997 0.082 1 400 . 47 GLN CG C 36.171 0.053 1 401 . 47 GLN HA H 4.222 0.012 1 402 . 47 GLN H H 8.537 0.010 1 403 . 47 GLN N N 119.961 0.058 1 404 . 47 GLN HB2 H 1.983 0.008 2 405 . 47 GLN HG2 H 2.255 0.018 2 406 . 48 GLU CA C 56.212 0.162 1 407 . 48 GLU CB C 32.917 0.060 1 408 . 48 GLU HA H 4.277 0.009 1 409 . 48 GLU H H 8.204 0.012 1 410 . 48 GLU N N 122.037 0.127 1 411 . 49 GLY CA C 43.567 0.075 1 412 . 49 GLY H H 7.918 0.020 1 413 . 49 GLY HA2 H 3.848 0.015 2 414 . 50 THR CA C 61.718 0.060 1 415 . 50 THR CB C 69.943 0.206 1 416 . 50 THR CG2 C 21.686 0.015 1 417 . 50 THR HA H 4.168 0.008 1 418 . 50 THR HB H 3.947 0.013 1 419 . 50 THR H H 8.612 0.004 1 420 . 50 THR N N 119.691 0.056 1 421 . 50 THR HG2 H 1.104 0.005 1 422 . 51 ILE CA C 62.618 0.212 1 423 . 51 ILE CB C 38.688 0.124 1 424 . 51 ILE CD1 C 13.872 0.124 1 425 . 51 ILE CG1 C 28.045 0.147 1 426 . 51 ILE CG2 C 18.564 0.188 1 427 . 51 ILE HA H 4.142 0.009 1 428 . 51 ILE HB H 1.573 0.020 1 429 . 51 ILE H H 8.460 0.014 1 430 . 51 ILE N N 125.372 0.039 1 431 . 51 ILE HD1 H 0.461 0.013 1 432 . 51 ILE HG12 H 1.225 0.009 2 433 . 51 ILE HG13 H 0.732 0.007 2 434 . 52 ASP CA C 53.164 0.041 1 435 . 52 ASP CB C 43.830 0.046 1 436 . 52 ASP HA H 4.775 0.010 1 437 . 52 ASP HB2 H 2.814 0.006 2 438 . 52 ASP HB3 H 2.692 0.009 2 439 . 52 ASP H H 8.748 0.014 1 440 . 52 ASP N N 128.017 0.075 1 441 . 53 ILE CA C 62.919 0.026 1 442 . 53 ILE CB C 38.437 0.126 1 443 . 53 ILE CD1 C 14.483 0.064 1 444 . 53 ILE CG1 C 29.429 0.089 1 445 . 53 ILE CG2 C 18.510 0.137 1 446 . 53 ILE HA H 4.167 0.006 1 447 . 53 ILE HB H 1.934 0.007 1 448 . 53 ILE H H 9.030 0.012 1 449 . 53 ILE N N 127.863 0.059 1 450 . 53 ILE HD1 H 1.005 0.007 1 451 . 53 ILE HG12 H 1.492 0.008 2 452 . 53 ILE HG13 H 1.045 0.007 2 453 . 54 LYS CA C 60.181 0.071 1 454 . 54 LYS CB C 31.660 0.083 1 455 . 54 LYS HA H 4.123 0.006 1 456 . 54 LYS HB2 H 1.961 0.012 2 457 . 54 LYS HB3 H 1.752 0.015 2 458 . 54 LYS HG2 H 1.507 0.007 2 459 . 54 LYS HG3 H 1.307 0.017 2 460 . 54 LYS H H 8.553 0.015 1 461 . 54 LYS N N 122.663 0.041 1 462 . 55 PHE CA C 60.089 0.056 1 463 . 55 PHE CB C 39.149 0.076 1 464 . 55 PHE HA H 4.769 0.012 1 465 . 55 PHE HB2 H 3.721 0.012 2 466 . 55 PHE HB3 H 3.945 0.011 2 467 . 55 PHE H H 8.108 0.008 1 468 . 55 PHE N N 119.260 0.071 1 469 . 55 PHE HD1 H 7.535 0.034 3 470 . 55 PHE HE1 H 7.467 0.010 3 471 . 56 TRP CA C 60.004 0.090 1 472 . 56 TRP CB C 30.757 0.095 1 473 . 56 TRP HA H 4.748 0.015 1 474 . 56 TRP HB2 H 3.275 0.013 2 475 . 56 TRP HB3 H 3.321 0.007 2 476 . 56 TRP HD1 H 7.132 0.020 1 477 . 56 TRP H H 9.233 0.017 1 478 . 56 TRP N N 121.526 0.063 1 479 . 56 TRP HZ2 H 6.676 0.009 1 480 . 57 ARG CA C 60.744 0.047 1 481 . 57 ARG CB C 30.219 0.056 1 482 . 57 ARG CD C 43.720 0.037 1 483 . 57 ARG CG C 28.348 0.047 1 484 . 57 ARG HA H 4.360 0.007 1 485 . 57 ARG HD2 H 3.304 0.011 2 486 . 57 ARG HD3 H 3.221 0.010 2 487 . 57 ARG HG2 H 2.016 0.009 2 488 . 57 ARG HG3 H 1.840 0.007 2 489 . 57 ARG H H 9.063 0.013 1 490 . 57 ARG N N 120.128 0.063 1 491 . 57 ARG HB2 H 2.129 0.005 2 492 . 58 ARG CA C 59.780 0.037 1 493 . 58 ARG CB C 30.255 0.128 1 494 . 58 ARG CD C 43.665 0.103 1 495 . 58 ARG CG C 27.458 0.084 1 496 . 58 ARG HA H 4.181 0.011 1 497 . 58 ARG HD2 H 2.804 0.010 2 498 . 58 ARG HD3 H 2.442 0.016 2 499 . 58 ARG HG2 H 1.778 0.007 2 500 . 58 ARG HG3 H 1.522 0.012 2 501 . 58 ARG H H 7.381 0.008 1 502 . 58 ARG N N 119.909 0.050 1 503 . 58 ARG HB2 H 2.090 0.010 2 504 . 59 VAL CA C 66.260 0.106 1 505 . 59 VAL CB C 31.553 0.083 1 506 . 59 VAL CG1 C 22.851 0.135 2 507 . 59 VAL CG2 C 20.858 0.087 2 508 . 59 VAL HA H 3.637 0.013 1 509 . 59 VAL HB H 1.454 0.010 1 510 . 59 VAL H H 8.211 0.011 1 511 . 59 VAL N N 122.122 0.099 1 512 . 59 VAL HG1 H 0.566 0.011 2 513 . 59 VAL HG2 H -0.511 0.009 2 514 . 60 GLY CA C 46.376 0.051 1 515 . 60 GLY HA2 H 1.988 0.014 2 516 . 60 GLY HA3 H 2.503 0.012 2 517 . 60 GLY H H 7.426 0.011 1 518 . 60 GLY N N 106.016 0.074 1 519 . 61 ASP CA C 57.220 0.059 1 520 . 61 ASP CB C 40.171 0.050 1 521 . 61 ASP HA H 4.242 0.006 1 522 . 61 ASP H H 7.852 0.022 1 523 . 61 ASP N N 122.332 0.037 1 524 . 61 ASP HB2 H 2.697 0.007 2 525 . 62 CYS CA C 62.492 0.079 1 526 . 62 CYS CB C 26.808 0.059 1 527 . 62 CYS HA H 4.222 0.008 1 528 . 62 CYS HB2 H 3.164 0.011 2 529 . 62 CYS HB3 H 2.904 0.011 2 530 . 62 CYS H H 7.960 0.008 1 531 . 62 CYS N N 120.653 0.062 1 532 . 63 PHE CA C 58.238 0.091 1 533 . 63 PHE CB C 37.181 0.081 1 534 . 63 PHE HA H 4.283 0.007 1 535 . 63 PHE HB2 H 3.230 0.011 2 536 . 63 PHE HB3 H 2.689 0.011 2 537 . 63 PHE H H 8.619 0.013 1 538 . 63 PHE N N 119.732 0.073 1 539 . 63 PHE HD1 H 6.440 0.063 3 540 . 63 PHE HE1 H 7.033 0.011 3 541 . 64 GLN CA C 59.516 0.051 1 542 . 64 GLN CB C 28.778 0.065 1 543 . 64 GLN CG C 34.024 0.056 1 544 . 64 GLN HA H 4.122 0.009 1 545 . 64 GLN H H 8.085 0.019 1 546 . 64 GLN N N 118.425 0.053 1 547 . 64 GLN HB2 H 2.184 0.012 2 548 . 64 GLN HG2 H 2.367 0.017 2 549 . 65 ASP CA C 57.765 0.126 1 550 . 65 ASP CB C 41.257 0.064 1 551 . 65 ASP HA H 4.480 0.007 1 552 . 65 ASP HB2 H 2.814 0.008 2 553 . 65 ASP HB3 H 2.752 0.004 2 554 . 65 ASP H H 8.221 0.013 1 555 . 65 ASP N N 119.943 0.068 1 556 . 66 TYR CA C 61.543 0.105 1 557 . 66 TYR CB C 38.629 0.082 1 558 . 66 TYR HA H 4.447 0.011 1 559 . 66 TYR HB2 H 3.322 0.011 2 560 . 66 TYR HB3 H 3.096 0.007 2 561 . 66 TYR H H 8.886 0.016 1 562 . 66 TYR N N 121.495 0.127 1 563 . 66 TYR HD1 H 7.183 0.013 3 564 . 67 TYR CA C 61.818 0.058 1 565 . 67 TYR CB C 39.246 0.095 1 566 . 67 TYR HA H 3.990 0.020 1 567 . 67 TYR HB2 H 3.417 0.015 2 568 . 67 TYR HB3 H 3.198 0.008 2 569 . 67 TYR H H 8.970 0.015 1 570 . 67 TYR N N 121.971 0.125 1 571 . 67 TYR HD1 H 6.969 0.021 3 572 . 68 ASN CA C 55.589 0.100 1 573 . 68 ASN CB C 38.352 0.090 1 574 . 68 ASN HA H 4.360 0.013 1 575 . 68 ASN HB2 H 3.075 0.015 2 576 . 68 ASN HB3 H 2.852 0.006 2 577 . 68 ASN H H 8.774 0.017 1 578 . 68 ASN N N 118.067 0.087 1 579 . 69 THR CA C 65.774 0.118 1 580 . 69 THR CB C 69.745 0.133 1 581 . 69 THR CG2 C 20.782 0.069 1 582 . 69 THR HA H 3.812 0.005 1 583 . 69 THR HB H 3.564 0.018 1 584 . 69 THR H H 7.947 0.012 1 585 . 69 THR N N 114.475 0.031 1 586 . 69 THR HG2 H 0.246 0.011 1 587 . 70 PHE CA C 59.011 0.109 1 588 . 70 PHE CB C 40.934 0.110 1 589 . 70 PHE HA H 4.537 0.013 1 590 . 70 PHE HB2 H 3.084 0.007 2 591 . 70 PHE HB3 H 2.540 0.014 2 592 . 70 PHE H H 8.519 0.012 1 593 . 70 PHE N N 117.814 0.052 1 594 . 70 PHE HD1 H 7.019 0.024 3 595 . 71 GLY CA C 45.086 0.082 1 596 . 71 GLY HA2 H 3.502 0.010 2 597 . 71 GLY HA3 H 4.270 0.006 2 598 . 71 GLY H H 7.786 0.016 1 599 . 71 GLY N N 108.952 0.063 1 600 . 72 PRO CA C 64.034 0.068 1 601 . 72 PRO CB C 32.173 0.087 1 602 . 72 PRO CD C 50.313 0.053 1 603 . 72 PRO CG C 27.335 0.106 1 604 . 72 PRO HA H 4.371 0.009 1 605 . 72 PRO HB2 H 2.373 0.008 2 606 . 72 PRO HB3 H 1.995 0.010 2 607 . 72 PRO HG2 H 1.930 0.000 2 608 . 72 PRO HD2 H 3.218 0.011 2 609 . 72 PRO HG3 H 1.984 0.004 2 610 . 73 GLU CA C 58.797 0.059 1 611 . 73 GLU CB C 29.280 0.041 1 612 . 73 GLU CG C 36.812 0.111 1 613 . 73 GLU HA H 4.026 0.012 1 614 . 73 GLU H H 8.642 0.008 1 615 . 73 GLU N N 116.822 0.084 1 616 . 73 GLU HB2 H 1.975 0.011 2 617 . 73 GLU HG2 H 2.234 0.011 2 618 . 74 LYS CA C 55.435 0.102 1 619 . 74 LYS CB C 33.819 0.058 1 620 . 74 LYS CD C 28.302 0.122 1 621 . 74 LYS CE C 42.057 0.048 1 622 . 74 LYS CG C 25.364 0.065 1 623 . 74 LYS HA H 4.323 0.011 1 624 . 74 LYS HB2 H 2.003 0.010 2 625 . 74 LYS HB3 H 1.585 0.013 2 626 . 74 LYS HD2 H 1.510 0.008 2 627 . 74 LYS HD3 H 1.338 0.007 2 628 . 74 LYS HG2 H 1.307 0.009 2 629 . 74 LYS HG3 H 1.230 0.006 2 630 . 74 LYS H H 7.468 0.013 1 631 . 74 LYS N N 116.330 0.095 1 632 . 74 LYS HE2 H 2.505 0.013 2 633 . 75 VAL CA C 58.928 0.075 1 634 . 75 VAL CB C 33.782 0.071 1 635 . 75 VAL CG1 C 21.734 0.053 2 636 . 75 VAL CG2 C 21.307 0.115 2 637 . 75 VAL HA H 4.248 0.008 1 638 . 75 VAL HB H 2.101 0.010 1 639 . 75 VAL H H 7.227 0.011 1 640 . 75 VAL N N 118.197 0.092 1 641 . 75 VAL HG1 H 1.069 0.015 2 642 . 75 VAL HG2 H 0.410 0.013 2 643 . 76 PRO CA C 62.361 0.119 1 644 . 76 PRO CB C 32.336 0.077 1 645 . 76 PRO CD C 50.417 0.087 1 646 . 76 PRO CG C 27.182 0.064 1 647 . 76 PRO HA H 4.439 0.012 1 648 . 76 PRO HB2 H 2.222 0.007 2 649 . 76 PRO HB3 H 1.659 0.007 2 650 . 76 PRO HD2 H 3.146 0.013 2 651 . 76 PRO HD3 H 2.344 0.026 2 652 . 76 PRO HG2 H 1.634 0.008 2 653 . 76 PRO HG3 H 1.382 0.019 2 654 . 77 VAL CA C 65.711 0.086 1 655 . 77 VAL CB C 31.871 0.071 1 656 . 77 VAL CG1 C 21.147 0.047 2 657 . 77 VAL HA H 3.888 0.009 1 658 . 77 VAL HB H 2.170 0.008 1 659 . 77 VAL H H 8.562 0.010 1 660 . 77 VAL N N 120.430 0.042 1 661 . 77 VAL HG1 H 1.011 0.010 2 662 . 78 THR CA C 62.596 0.089 1 663 . 78 THR CB C 68.865 0.061 1 664 . 78 THR CG2 C 22.560 0.076 1 665 . 78 THR HA H 3.965 0.010 1 666 . 78 THR HB H 3.783 0.015 1 667 . 78 THR H H 7.380 0.032 1 668 . 78 THR N N 108.947 0.324 1 669 . 78 THR HG2 H 1.083 0.015 1 670 . 79 ALA CA C 55.758 0.113 1 671 . 79 ALA CB C 17.862 0.126 1 672 . 79 ALA HA H 4.050 0.014 1 673 . 79 ALA H H 7.585 0.017 1 674 . 79 ALA N N 123.224 0.057 1 675 . 79 ALA HB H 0.748 0.011 1 676 . 80 PHE CA C 61.921 0.036 1 677 . 80 PHE CB C 38.420 0.045 1 678 . 80 PHE HA H 4.416 0.013 1 679 . 80 PHE HB2 H 3.238 0.008 2 680 . 80 PHE HB3 H 2.992 0.007 2 681 . 80 PHE H H 7.530 0.029 1 682 . 80 PHE N N 114.481 0.046 1 683 . 80 PHE HD1 H 7.206 0.019 3 684 . 80 PHE HE1 H 6.971 0.004 3 685 . 81 SER CA C 61.920 0.110 1 686 . 81 SER CB C 62.880 0.224 1 687 . 81 SER HA H 4.327 0.010 1 688 . 81 SER H H 8.017 0.017 1 689 . 81 SER N N 116.312 0.034 1 690 . 81 SER HB2 H 3.791 0.008 2 691 . 82 TYR CA C 60.961 0.099 1 692 . 82 TYR CB C 34.882 0.144 1 693 . 82 TYR HA H 4.026 0.007 1 694 . 82 TYR HB2 H 1.883 0.014 2 695 . 82 TYR HB3 H 1.424 0.013 2 696 . 82 TYR H H 8.221 0.032 1 697 . 82 TYR N N 120.609 0.063 1 698 . 82 TYR HD1 H 6.517 0.011 3 699 . 83 TRP CA C 64.074 0.168 1 700 . 83 TRP CB C 28.901 0.084 1 701 . 83 TRP HA H 4.325 0.012 1 702 . 83 TRP HB2 H 3.779 0.006 2 703 . 83 TRP HB3 H 3.489 0.010 2 704 . 83 TRP HD1 H 7.179 0.009 1 705 . 83 TRP H H 8.463 0.012 1 706 . 83 TRP N N 119.433 0.039 1 707 . 84 ASN CA C 57.259 0.063 1 708 . 84 ASN CB C 39.829 0.041 1 709 . 84 ASN HA H 4.203 0.014 1 710 . 84 ASN HB2 H 3.054 0.018 2 711 . 84 ASN HB3 H 2.827 0.010 2 712 . 84 ASN H H 8.445 0.011 1 713 . 84 ASN N N 118.304 0.071 1 714 . 85 LEU CA C 58.104 0.101 1 715 . 85 LEU CB C 42.574 0.061 1 716 . 85 LEU CD1 C 24.643 0.160 2 717 . 85 LEU CG C 26.571 0.140 1 718 . 85 LEU HA H 3.959 0.008 1 719 . 85 LEU HB2 H 1.794 0.006 2 720 . 85 LEU HB3 H 1.348 0.011 2 721 . 85 LEU HG H 1.735 0.009 1 722 . 85 LEU H H 8.033 0.016 1 723 . 85 LEU N N 120.360 0.129 1 724 . 85 LEU HD1 H 0.693 0.012 2 725 . 86 ILE CA C 63.380 0.137 1 726 . 86 ILE CB C 36.505 0.110 1 727 . 86 ILE CD1 C 12.534 0.184 1 728 . 86 ILE CG1 C 29.484 0.126 1 729 . 86 ILE CG2 C 16.522 0.071 1 730 . 86 ILE HA H 3.420 0.007 1 731 . 86 ILE HB H 1.734 0.010 1 732 . 86 ILE HG12 H 1.490 0.006 2 733 . 86 ILE HG13 H 1.212 0.009 2 734 . 86 ILE H H 7.824 0.018 1 735 . 86 ILE N N 117.689 0.023 1 736 . 86 ILE HD1 H 0.744 0.009 1 737 . 86 ILE HG2 H -0.287 0.008 1 738 . 87 LYS CA C 60.159 0.093 1 739 . 87 LYS CB C 31.543 0.147 1 740 . 87 LYS CD C 29.481 0.048 1 741 . 87 LYS CE C 42.176 0.000 1 742 . 87 LYS CG C 24.389 0.090 1 743 . 87 LYS HA H 3.351 0.007 1 744 . 87 LYS HB2 H 1.723 0.016 2 745 . 87 LYS HB3 H 0.721 0.011 2 746 . 87 LYS H H 7.837 0.007 1 747 . 87 LYS N N 120.849 0.050 1 748 . 87 LYS HD2 H 1.460 0.007 2 749 . 87 LYS HG2 H 1.283 0.009 2 750 . 88 GLU CA C 59.137 0.114 1 751 . 88 GLU CB C 29.444 0.037 1 752 . 88 GLU CG C 36.756 0.042 1 753 . 88 GLU HA H 3.905 0.011 1 754 . 88 GLU HG2 H 2.421 0.011 2 755 . 88 GLU H H 7.742 0.007 1 756 . 88 GLU N N 115.510 0.042 1 757 . 88 GLU HB2 H 1.975 0.005 2 758 . 89 LEU CA C 57.550 0.094 1 759 . 89 LEU CB C 42.452 0.073 1 760 . 89 LEU CD1 C 25.069 0.144 2 761 . 89 LEU CD2 C 23.522 0.035 2 762 . 89 LEU CG C 26.771 0.022 1 763 . 89 LEU HA H 3.929 0.007 1 764 . 89 LEU HB2 H 1.846 0.013 2 765 . 89 LEU HB3 H 1.531 0.006 2 766 . 89 LEU HG H 1.497 0.005 1 767 . 89 LEU H H 7.283 0.021 1 768 . 89 LEU N N 118.135 0.029 1 769 . 89 LEU HD1 H 0.696 0.012 2 770 . 89 LEU HD2 H 0.525 0.008 2 771 . 90 ILE CA C 62.820 0.026 1 772 . 90 ILE CB C 38.332 0.073 1 773 . 90 ILE CD1 C 14.139 0.069 1 774 . 90 ILE CG1 C 25.974 0.070 1 775 . 90 ILE CG2 C 17.783 0.100 1 776 . 90 ILE HA H 4.011 0.008 1 777 . 90 ILE HB H 1.931 0.007 1 778 . 90 ILE HG12 H 1.481 0.006 2 779 . 90 ILE HG13 H 1.191 0.007 2 780 . 90 ILE H H 7.578 0.010 1 781 . 90 ILE N N 112.746 0.028 1 782 . 90 ILE HD1 H 0.375 0.013 1 783 . 90 ILE HG2 H 1.020 0.060 1 784 . 91 ASP CA C 55.169 0.082 1 785 . 91 ASP CB C 41.234 0.078 1 786 . 91 ASP HA H 4.493 0.017 1 787 . 91 ASP H H 8.090 0.009 1 788 . 91 ASP N N 122.215 0.047 1 789 . 91 ASP HB2 H 2.623 0.012 2 790 . 92 LYS CA C 56.137 0.076 1 791 . 92 LYS CB C 32.744 0.103 1 792 . 92 LYS CD C 29.314 0.053 1 793 . 92 LYS CG C 24.696 0.148 1 794 . 92 LYS HA H 4.251 0.005 1 795 . 92 LYS H H 7.822 0.010 1 796 . 92 LYS N N 120.091 0.079 1 797 . 92 LYS HB2 H 1.820 0.008 2 798 . 92 LYS HD2 H 1.509 0.002 2 799 . 92 LYS HG2 H 1.400 0.010 2 800 . 93 LYS CA C 56.608 0.163 1 801 . 93 LYS CB C 32.639 0.056 1 802 . 93 LYS CG C 24.900 0.014 1 803 . 93 LYS HA H 4.196 0.010 1 804 . 93 LYS H H 8.186 0.015 1 805 . 93 LYS N N 121.670 0.093 1 806 . 93 LYS HB2 H 1.764 0.008 2 807 . 93 LYS HG2 H 1.368 0.012 2 808 . 94 GLU CA C 56.605 0.055 1 809 . 94 GLU CB C 30.339 0.077 1 810 . 94 GLU CG C 36.295 0.117 1 811 . 94 GLU HA H 4.251 0.008 1 812 . 94 GLU HB2 H 1.968 0.008 2 813 . 94 GLU HB3 H 1.849 0.007 2 814 . 94 GLU H H 8.404 0.008 1 815 . 94 GLU N N 121.664 0.060 1 816 . 94 GLU HG2 H 2.197 0.012 2 817 . 95 VAL CA C 62.171 0.075 1 818 . 95 VAL CB C 32.868 0.057 1 819 . 95 VAL CG1 C 20.876 0.085 2 820 . 95 VAL HA H 4.028 0.011 1 821 . 95 VAL HB H 1.976 0.013 1 822 . 95 VAL H H 8.092 0.006 1 823 . 95 VAL N N 120.627 0.065 1 824 . 95 VAL HG1 H 0.841 0.016 2 825 . 96 ASN CA C 51.238 0.019 1 826 . 96 ASN CB C 39.153 0.092 1 827 . 96 ASN HA H 4.986 0.113 1 828 . 96 ASN HB2 H 2.793 0.005 2 829 . 96 ASN HB3 H 2.619 0.012 2 830 . 96 ASN H H 8.486 0.012 1 831 . 96 ASN N N 122.971 0.064 1 832 . 97 PRO CA C 63.496 0.071 1 833 . 97 PRO CB C 32.244 0.071 1 834 . 97 PRO CD C 50.673 0.200 1 835 . 97 PRO CG C 27.352 0.024 1 836 . 97 PRO HA H 4.340 0.013 1 837 . 97 PRO HB2 H 2.209 0.003 2 838 . 97 PRO HB3 H 1.874 0.009 2 839 . 97 PRO HD2 H 3.702 0.019 2 840 . 97 PRO HG2 H 1.945 0.007 2 841 . 98 GLN CA C 55.972 0.064 1 842 . 98 GLN CB C 29.667 0.057 1 843 . 98 GLN CG C 34.165 0.000 1 844 . 98 GLN HA H 4.266 0.002 1 845 . 98 GLN H H 8.309 0.004 1 846 . 98 GLN N N 119.657 0.071 1 847 . 98 GLN HB2 H 2.008 0.011 2 848 . 98 GLN HG2 H 2.297 0.019 2 849 . 99 VAL CA C 62.445 0.075 1 850 . 99 VAL CB C 32.831 0.031 1 851 . 99 VAL CG1 C 21.282 0.025 2 852 . 99 VAL HA H 4.066 0.007 1 853 . 99 VAL HB H 2.020 0.009 1 854 . 99 VAL H H 8.025 0.008 1 855 . 99 VAL N N 121.266 0.099 1 856 . 99 VAL HG1 H 0.861 0.015 2 857 . 100 MET CA C 57.112 0.068 1 858 . 100 MET CB C 33.968 0.052 1 859 . 100 MET HA H 4.244 0.020 1 860 . 100 MET HB2 H 2.033 0.000 2 861 . 100 MET HB3 H 1.869 0.004 2 862 . 100 MET H H 7.899 0.006 1 863 . 100 MET N N 128.958 0.057 1 stop_ save_