data_19518 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR assignment of the heavy chain complex of the human cardiac myosin regulatory light chain ; _BMRB_accession_number 19518 _BMRB_flat_file_name bmr19518.str _Entry_type original _Submission_date 2013-09-23 _Accession_date 2013-09-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution NMR assignments for the complex formed of two proteins, the regulatory light chain and its heavy chain binding site.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rostkova Elena . . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1148 "13C chemical shifts" 788 "15N chemical shifts" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-12 update BMRB 'update entry citation' 2014-01-29 original author 'original release' stop_ _Original_release_date 2013-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR assignment of the heavy chain complex of the human cardiac myosin regulatory light chain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24414277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rostkova Elena . . 2 Gautel Mathias . . 3 Pfuhl Mark . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 51 _Page_last 53 _Year 2014 _Details . loop_ _Keyword contraction 'heart muscle' 'myosin binding protein C' phosphorylation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RLC/MyBS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'light chain' $RLC 'heavy chain' $HC stop_ _System_molecular_weight 23000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'muscle contraction' stop_ _Database_query_date . _Details heterodimer save_ ######################## # Monomeric polymers # ######################## save_RLC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RLC _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'regulation of muscle contraction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; MAPKKAKKRAGGANSNVFSM FEQTQIQEFKEAFTIMDQNR DGFIDKNDLRDTFAALGRVN VKNEEIDEMIKEAPGPINFT VFLTMFGEKLKGADPEETIL NAFKVFDPEGKGVLKADYVR EMLTTQAERFSKEEVDQMFA AFPPDVTGNLDYKNLVHIIT HGEEKD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PRO 4 LYS 5 LYS 6 ALA 7 LYS 8 LYS 9 ARG 10 ALA 11 GLY 12 GLY 13 ALA 14 ASN 15 SER 16 ASN 17 VAL 18 PHE 19 SER 20 MET 21 PHE 22 GLU 23 GLN 24 THR 25 GLN 26 ILE 27 GLN 28 GLU 29 PHE 30 LYS 31 GLU 32 ALA 33 PHE 34 THR 35 ILE 36 MET 37 ASP 38 GLN 39 ASN 40 ARG 41 ASP 42 GLY 43 PHE 44 ILE 45 ASP 46 LYS 47 ASN 48 ASP 49 LEU 50 ARG 51 ASP 52 THR 53 PHE 54 ALA 55 ALA 56 LEU 57 GLY 58 ARG 59 VAL 60 ASN 61 VAL 62 LYS 63 ASN 64 GLU 65 GLU 66 ILE 67 ASP 68 GLU 69 MET 70 ILE 71 LYS 72 GLU 73 ALA 74 PRO 75 GLY 76 PRO 77 ILE 78 ASN 79 PHE 80 THR 81 VAL 82 PHE 83 LEU 84 THR 85 MET 86 PHE 87 GLY 88 GLU 89 LYS 90 LEU 91 LYS 92 GLY 93 ALA 94 ASP 95 PRO 96 GLU 97 GLU 98 THR 99 ILE 100 LEU 101 ASN 102 ALA 103 PHE 104 LYS 105 VAL 106 PHE 107 ASP 108 PRO 109 GLU 110 GLY 111 LYS 112 GLY 113 VAL 114 LEU 115 LYS 116 ALA 117 ASP 118 TYR 119 VAL 120 ARG 121 GLU 122 MET 123 LEU 124 THR 125 THR 126 GLN 127 ALA 128 GLU 129 ARG 130 PHE 131 SER 132 LYS 133 GLU 134 GLU 135 VAL 136 ASP 137 GLN 138 MET 139 PHE 140 ALA 141 ALA 142 PHE 143 PRO 144 PRO 145 ASP 146 VAL 147 THR 148 GLY 149 ASN 150 LEU 151 ASP 152 TYR 153 LYS 154 ASN 155 LEU 156 VAL 157 HIS 158 ILE 159 ILE 160 THR 161 HIS 162 GLY 163 GLU 164 GLU 165 LYS 166 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P10916 RLC . . . . . stop_ save_ save_HC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HC _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'muscle contraction' stop_ _Details . _Residue_count 32 _Mol_residue_sequence ; ERRDSLLVIQWNIRAFMGVK NWPWMKLYFKIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 806 GLU 2 807 ARG 3 808 ARG 4 809 ASP 5 810 SER 6 811 LEU 7 812 LEU 8 813 VAL 9 814 ILE 10 815 GLN 11 816 TRP 12 817 ASN 13 818 ILE 14 819 ARG 15 820 ALA 16 821 PHE 17 822 MET 18 823 GLY 19 824 VAL 20 825 LYS 21 826 ASN 22 827 TRP 23 828 PRO 24 829 TRP 25 830 MET 26 831 LYS 27 832 LEU 28 833 TYR 29 834 PHE 30 835 LYS 31 836 ILE 32 837 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P12883 HC . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $RLC Human 9606 Eukaryota Metazoa Homo sapiens MYL2 $HC Human 9606 Eukaryota Metazoa Homo sapiens MYH7 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $RLC 'recombinant technology' . Escherichia coli BL21 BL21* pet8c $HC 'recombinant technology' . Escherichia coli BL21 BL21* pet8c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLC 0.25 mM '[U-95% 15N]' $HC 0.25 mM '[U-95% 15N]' HEPES 20 mM 'natural abundance' Arginine 50 mM 'natural abundance' 'Glutamic acid' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ save_NC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLC 0.25 mM '[U-95% 13C; U-95% 15N]' $HC 0.25 mM '[U-95% 13C; U-95% 15N]' HEPES 20 mM 'natural abundance' Arginine 50 mM 'natural abundance' 'Glutamic acid' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ save_ND _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLC 0.25 mM '[U-95% 15N; U-85% 2H]' $HC 0.25 mM '[U-95% 15N; U-85% 2H]]' HEPES 20 mM 'natural abundance' Arginine 50 mM 'natural abundance' 'Glutamic acid' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ save_NCD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLC 0.25 mM '[U-95% 13C; U-90% 15N; U-85% 2H]' $HC 0.25 mM '[U-95% 13C; U-95% 15N; U-85% 2H]' HEPES 20 mM 'natural abundance' Arginine 50 mM 'natural abundance' 'Glutamic acid' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ save_NC_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLC 0.25 mM '[U-95% 13C; U-95% 15N]' $HC 0.25 mM '[U-95% 13C; U-95% 15N]' HEPES 20 mM 'natural abundance' Arginine 50 mM 'natural abundance' 'Glutamic acid' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_k700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'KCL Centre for Biomolecular Spectroscopy' save_ save_v800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details NIMR save_ save_v900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'Henry Wellcome Building NMR Centre, Birmingham' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $N save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NCD save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NCD save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC_D2O save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $ND save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NC_D2O save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 0.5 mM pH 7.2 0.05 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132918 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_RLCassignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $N $NC_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'light chain' _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 3 3 PRO C C 176.527 0.000 1 2 4 4 LYS H H 8.314 0.003 1 3 4 4 LYS HA H 4.259 0.008 1 4 4 4 LYS HB2 H 1.668 0.012 1 5 4 4 LYS HB3 H 1.668 0.012 1 6 4 4 LYS HG2 H 1.302 0.002 1 7 4 4 LYS HG3 H 1.302 0.002 1 8 4 4 LYS HE2 H 2.869 0.000 1 9 4 4 LYS HE3 H 2.869 0.000 1 10 4 4 LYS C C 176.384 0.000 1 11 4 4 LYS CA C 56.229 0.074 1 12 4 4 LYS CB C 32.917 0.047 1 13 4 4 LYS CG C 24.758 0.000 1 14 4 4 LYS CE C 41.988 0.000 1 15 4 4 LYS N N 122.153 0.010 1 16 5 5 LYS H H 8.220 0.017 1 17 5 5 LYS HA H 4.187 0.007 1 18 5 5 LYS HB2 H 1.644 0.005 1 19 5 5 LYS HB3 H 1.644 0.005 1 20 5 5 LYS HG2 H 1.311 0.000 1 21 5 5 LYS HG3 H 1.311 0.000 1 22 5 5 LYS HE2 H 2.826 0.000 1 23 5 5 LYS HE3 H 2.826 0.000 1 24 5 5 LYS C C 176.146 0.000 1 25 5 5 LYS CA C 56.039 0.082 1 26 5 5 LYS CB C 32.890 0.116 1 27 5 5 LYS CG C 24.859 0.000 1 28 5 5 LYS CE C 41.844 0.000 1 29 5 5 LYS N N 122.930 0.054 1 30 6 6 ALA H H 8.253 0.005 1 31 6 6 ALA HA H 4.215 0.012 1 32 6 6 ALA HB H 1.216 0.034 1 33 6 6 ALA CA C 52.241 0.142 1 34 6 6 ALA CB C 19.349 0.144 1 35 6 6 ALA N N 125.758 0.060 1 36 7 7 LYS H H 8.272 0.005 1 37 7 7 LYS HA H 4.186 0.013 1 38 7 7 LYS HB2 H 1.641 0.014 1 39 7 7 LYS HB3 H 1.645 0.014 1 40 7 7 LYS HG2 H 1.309 0.005 1 41 7 7 LYS HG3 H 1.309 0.005 1 42 7 7 LYS HD2 H 1.661 0.000 1 43 7 7 LYS HD3 H 1.661 0.000 1 44 7 7 LYS HE2 H 2.874 0.000 1 45 7 7 LYS HE3 H 2.874 0.000 1 46 7 7 LYS C C 176.375 0.000 1 47 7 7 LYS CA C 56.245 0.051 1 48 7 7 LYS CB C 32.938 0.049 1 49 7 7 LYS CG C 25.078 0.000 1 50 7 7 LYS CD C 28.555 0.000 1 51 7 7 LYS CE C 41.828 0.000 1 52 7 7 LYS N N 121.721 0.101 1 53 8 8 LYS H H 8.268 0.011 1 54 8 8 LYS HA H 4.234 0.006 1 55 8 8 LYS HB2 H 1.627 0.006 1 56 8 8 LYS HB3 H 1.627 0.006 1 57 8 8 LYS HG2 H 1.353 0.004 1 58 8 8 LYS HG3 H 1.353 0.004 1 59 8 8 LYS HD2 H 1.564 0.000 1 60 8 8 LYS HD3 H 1.564 0.000 1 61 8 8 LYS HE2 H 2.867 0.000 1 62 8 8 LYS HE3 H 2.867 0.000 1 63 8 8 LYS C C 176.375 0.000 1 64 8 8 LYS CA C 56.136 0.113 1 65 8 8 LYS CB C 32.869 0.021 1 66 8 8 LYS CG C 25.016 0.039 1 67 8 8 LYS CD C 28.758 0.000 1 68 8 8 LYS CE C 41.828 0.000 1 69 8 8 LYS N N 122.118 0.066 1 70 9 9 ARG H H 8.315 0.007 1 71 9 9 ARG HA H 4.188 0.018 1 72 9 9 ARG HB2 H 1.663 0.005 1 73 9 9 ARG HB3 H 1.663 0.005 1 74 9 9 ARG HG2 H 1.444 0.001 1 75 9 9 ARG HG3 H 1.444 0.001 1 76 9 9 ARG HD2 H 2.978 0.000 1 77 9 9 ARG HD3 H 2.978 0.000 1 78 9 9 ARG C C 175.957 0.000 1 79 9 9 ARG CA C 55.967 0.087 1 80 9 9 ARG CB C 30.560 0.087 1 81 9 9 ARG CG C 27.179 0.015 1 82 9 9 ARG CD C 43.381 0.000 1 83 9 9 ARG N N 123.415 0.090 1 84 10 10 ALA H H 8.301 0.016 1 85 10 10 ALA HA H 4.200 0.012 1 86 10 10 ALA HB H 1.187 0.009 1 87 10 10 ALA C C 178.045 0.000 1 88 10 10 ALA CA C 52.53 0.15 1 89 10 10 ALA CB C 19.113 0.027 1 90 10 10 ALA N N 126.062 0.074 1 91 11 11 GLY H H 8.270 0.009 1 92 11 11 GLY HA2 H 4.214 0.002 1 93 11 11 GLY HA3 H 4.214 0.002 1 94 11 11 GLY C C 174.678 0.000 1 95 11 11 GLY CA C 45.391 0.113 1 96 11 11 GLY N N 108.608 0.061 1 97 12 12 GLY H H 8.131 0.007 1 98 12 12 GLY HA2 H 3.831 0.003 1 99 12 12 GLY HA3 H 3.829 0.005 1 100 12 12 GLY C C 174.152 0.000 1 101 12 12 GLY CA C 45.124 0.105 1 102 12 12 GLY N N 108.704 0.055 1 103 13 13 ALA H H 8.201 0.004 1 104 13 13 ALA HA H 4.215 0.004 1 105 13 13 ALA HB H 1.244 0.006 1 106 13 13 ALA C C 177.727 0.000 1 107 13 13 ALA CA C 52.897 0.063 1 108 13 13 ALA CB C 18.955 0.179 1 109 13 13 ALA N N 123.813 0.027 1 110 14 14 ASN H H 8.296 0.003 1 111 14 14 ASN HA H 4.667 0.002 1 112 14 14 ASN HB2 H 3.133 0.000 1 113 14 14 ASN HB3 H 3.133 0.000 1 114 14 14 ASN C C 175.175 0.000 1 115 14 14 ASN CA C 53.397 0.003 1 116 14 14 ASN CB C 38.663 0.000 1 117 14 14 ASN N N 117.454 0.059 1 118 15 15 SER H H 8.009 0.006 1 119 15 15 SER HA H 4.235 0.006 1 120 15 15 SER HB2 H 3.733 0.003 1 121 15 15 SER HB3 H 3.733 0.003 1 122 15 15 SER C C 174.169 0.000 1 123 15 15 SER CA C 58.773 0.036 1 124 15 15 SER CB C 63.713 0.015 1 125 15 15 SER N N 115.676 0.060 1 126 16 16 ASN H H 8.208 0.005 1 127 16 16 ASN HA H 4.667 0.008 1 128 16 16 ASN HB2 H 2.775 0.011 1 129 16 16 ASN HB3 H 2.775 0.011 1 130 16 16 ASN HD21 H 7.539 0.004 1 131 16 16 ASN HD22 H 6.907 0.006 1 132 16 16 ASN C C 176.349 0.000 1 133 16 16 ASN CA C 52.948 0.060 1 134 16 16 ASN CB C 38.838 0.044 1 135 16 16 ASN N N 120.433 0.064 1 136 16 16 ASN ND2 N 112.708 0.132 1 137 17 17 VAL H H 8.313 0.007 1 138 17 17 VAL HA H 3.796 0.016 1 139 17 17 VAL HB H 1.865 0.013 1 140 17 17 VAL HG1 H 1.065 0.012 1 141 17 17 VAL HG2 H 0.631 0.018 1 142 17 17 VAL C C 176.033 0.000 1 143 17 17 VAL CA C 64.156 0.005 1 144 17 17 VAL CB C 31.812 0.110 1 145 17 17 VAL CG1 C 20.893 0.031 1 146 17 17 VAL CG2 C 20.908 0.059 1 147 17 17 VAL N N 122.278 0.081 1 148 18 18 PHE H H 7.713 0.009 1 149 18 18 PHE HA H 4.287 0.003 1 150 18 18 PHE HB2 H 3.147 0.005 1 151 18 18 PHE HB3 H 2.956 0.004 1 152 18 18 PHE HD1 H 7.200 0.004 3 153 18 18 PHE HD2 H 7.200 0.004 3 154 18 18 PHE HE1 H 6.783 0.000 3 155 18 18 PHE HE2 H 6.783 0.000 3 156 18 18 PHE C C 176.527 0.000 1 157 18 18 PHE CA C 59.729 0.116 1 158 18 18 PHE CB C 38.004 0.022 1 159 18 18 PHE N N 118.438 0.059 1 160 19 19 SER H H 7.760 0.006 1 161 19 19 SER HA H 4.445 0.004 1 162 19 19 SER HB2 H 3.823 0.004 1 163 19 19 SER HB3 H 3.823 0.004 1 164 19 19 SER C C 174.826 0.000 1 165 19 19 SER CA C 59.059 0.044 1 166 19 19 SER CB C 63.923 0.061 1 167 19 19 SER N N 113.297 0.055 1 168 20 20 MET H H 7.635 0.005 1 169 20 20 MET HA H 4.036 0.007 1 170 20 20 MET HB2 H 1.484 0.013 1 171 20 20 MET HB3 H 1.695 0.013 1 172 20 20 MET HG2 H 2.067 0.009 1 173 20 20 MET HG3 H 2.067 0.009 1 174 20 20 MET C C 174.904 0.000 1 175 20 20 MET CA C 57.010 0.059 1 176 20 20 MET CB C 32.963 0.078 1 177 20 20 MET CG C 31.945 0.000 1 178 20 20 MET N N 119.704 0.033 1 179 21 21 PHE H H 7.313 0.007 1 180 21 21 PHE HA H 4.913 0.009 1 181 21 21 PHE HB2 H 3.163 0.011 1 182 21 21 PHE HB3 H 2.593 0.005 1 183 21 21 PHE HD1 H 7.041 0.002 3 184 21 21 PHE HD2 H 7.041 0.002 3 185 21 21 PHE C C 178.231 0.000 1 186 21 21 PHE CA C 56.321 0.052 1 187 21 21 PHE CB C 42.310 0.029 1 188 21 21 PHE N N 115.373 0.062 1 189 22 22 GLU H H 8.827 0.010 1 190 22 22 GLU HA H 4.407 0.008 1 191 22 22 GLU HB2 H 1.930 0.007 1 192 22 22 GLU HB3 H 1.930 0.007 1 193 22 22 GLU HG2 H 2.341 0.001 1 194 22 22 GLU HG3 H 2.392 0.042 1 195 22 22 GLU CA C 55.857 0.040 1 196 22 22 GLU CB C 30.314 0.008 1 197 22 22 GLU CG C 36.411 0.035 1 198 22 22 GLU N N 119.495 0.096 1 199 23 23 GLN HA H 3.965 0.012 1 200 23 23 GLN HB2 H 2.093 0.001 1 201 23 23 GLN HB3 H 2.166 0.010 1 202 23 23 GLN HG2 H 2.131 0.010 1 203 23 23 GLN HG3 H 2.422 0.007 1 204 23 23 GLN HE21 H 7.522 0.007 1 205 23 23 GLN HE22 H 6.775 0.009 1 206 23 23 GLN C C 178.666 0.000 1 207 23 23 GLN CA C 60.010 0.023 1 208 23 23 GLN CB C 28.063 0.110 1 209 23 23 GLN CG C 36.457 0.051 1 210 23 23 GLN NE2 N 112.448 0.092 1 211 24 24 THR H H 8.360 0.008 1 212 24 24 THR HA H 3.956 0.020 1 213 24 24 THR HB H 4.062 0.008 1 214 24 24 THR HG2 H 1.157 0.009 1 215 24 24 THR C C 176.736 0.000 1 216 24 24 THR CA C 65.417 0.022 1 217 24 24 THR CB C 67.887 0.091 1 218 24 24 THR N N 111.341 0.064 1 219 25 25 GLN H H 7.014 0.007 1 220 25 25 GLN HA H 3.978 0.023 1 221 25 25 GLN HB2 H 2.050 0.003 1 222 25 25 GLN HB3 H 1.934 0.005 1 223 25 25 GLN HG2 H 2.465 0.004 1 224 25 25 GLN HG3 H 2.294 0.025 1 225 25 25 GLN HE21 H 6.766 0.009 1 226 25 25 GLN HE22 H 6.418 0.006 1 227 25 25 GLN C C 178.107 0.000 1 228 25 25 GLN CA C 57.689 0.052 1 229 25 25 GLN CB C 29.317 0.136 1 230 25 25 GLN CG C 34.286 0.035 1 231 25 25 GLN N N 121.349 0.049 1 232 25 25 GLN NE2 N 113.577 0.064 1 233 26 26 ILE H H 8.052 0.006 1 234 26 26 ILE HA H 3.669 0.008 1 235 26 26 ILE HB H 2.128 0.010 1 236 26 26 ILE HG12 H 1.754 0.006 1 237 26 26 ILE HG13 H 1.754 0.006 1 238 26 26 ILE HG2 H 1.090 0.011 1 239 26 26 ILE HD1 H 0.960 0.006 1 240 26 26 ILE C C 177.800 0.000 1 241 26 26 ILE CA C 65.855 0.114 1 242 26 26 ILE CB C 36.691 0.085 1 243 26 26 ILE CG1 C 27.617 0.000 1 244 26 26 ILE CG2 C 17.421 0.063 1 245 26 26 ILE CD1 C 13.055 0.057 1 246 26 26 ILE N N 120.592 0.040 1 247 27 27 GLN H H 7.926 0.005 1 248 27 27 GLN HA H 3.934 0.012 1 249 27 27 GLN HB2 H 2.146 0.004 1 250 27 27 GLN HB3 H 2.043 0.013 1 251 27 27 GLN HG2 H 2.355 0.008 1 252 27 27 GLN HG3 H 2.355 0.008 1 253 27 27 GLN HE21 H 6.730 0.005 1 254 27 27 GLN HE22 H 7.665 0.003 1 255 27 27 GLN C C 178.356 0.000 1 256 27 27 GLN CA C 58.909 0.028 1 257 27 27 GLN CB C 27.287 0.050 1 258 27 27 GLN CG C 32.641 0.000 1 259 27 27 GLN N N 118.333 0.076 1 260 27 27 GLN NE2 N 112.515 0.091 1 261 28 28 GLU H H 7.577 0.007 1 262 28 28 GLU HA H 3.970 0.006 1 263 28 28 GLU HB2 H 2.111 0.001 1 264 28 28 GLU HB3 H 1.946 0.001 1 265 28 28 GLU HG2 H 2.347 0.007 1 266 28 28 GLU HG3 H 2.347 0.007 1 267 28 28 GLU C C 179.948 0.000 1 268 28 28 GLU CA C 60.189 0.063 1 269 28 28 GLU CB C 29.017 0.035 1 270 28 28 GLU CG C 33.323 0.028 1 271 28 28 GLU N N 120.395 0.042 1 272 29 29 PHE H H 8.314 0.005 1 273 29 29 PHE HA H 4.640 0.004 1 274 29 29 PHE HB2 H 3.248 0.013 1 275 29 29 PHE HB3 H 3.052 0.000 1 276 29 29 PHE HD1 H 6.401 0.001 3 277 29 29 PHE HD2 H 6.401 0.001 3 278 29 29 PHE HE1 H 6.975 0.018 3 279 29 29 PHE HE2 H 6.975 0.018 3 280 29 29 PHE C C 178.562 0.000 1 281 29 29 PHE CA C 60.999 0.105 1 282 29 29 PHE CB C 38.151 0.038 1 283 29 29 PHE N N 118.355 0.082 1 284 30 30 LYS H H 8.943 0.008 1 285 30 30 LYS HA H 3.929 0.011 1 286 30 30 LYS HB2 H 1.790 0.008 1 287 30 30 LYS HB3 H 1.790 0.008 1 288 30 30 LYS HG2 H 1.482 0.011 1 289 30 30 LYS HG3 H 1.482 0.011 1 290 30 30 LYS HD2 H 1.978 0.003 1 291 30 30 LYS HD3 H 1.978 0.003 1 292 30 30 LYS C C 179.691 0.000 1 293 30 30 LYS CA C 59.139 0.118 1 294 30 30 LYS CB C 30.849 0.102 1 295 30 30 LYS CG C 25.688 0.000 1 296 30 30 LYS CD C 28.153 0.005 1 297 30 30 LYS N N 122.490 0.039 1 298 31 31 GLU H H 8.290 0.007 1 299 31 31 GLU HA H 3.947 0.023 1 300 31 31 GLU HB2 H 1.950 0.021 1 301 31 31 GLU HB3 H 1.950 0.021 1 302 31 31 GLU HG2 H 2.416 0.009 1 303 31 31 GLU HG3 H 2.416 0.009 1 304 31 31 GLU C C 179.290 0.000 1 305 31 31 GLU CA C 59.404 0.000 1 306 31 31 GLU CB C 29.047 0.077 1 307 31 31 GLU CG C 33.633 0.018 1 308 31 31 GLU N N 121.913 0.059 1 309 32 32 ALA H H 7.920 0.010 1 310 32 32 ALA HA H 3.953 0.015 1 311 32 32 ALA HB H 1.619 0.007 1 312 32 32 ALA C C 175.165 0.000 1 313 32 32 ALA CA C 55.348 0.049 1 314 32 32 ALA CB C 19.162 0.024 1 315 32 32 ALA N N 120.904 0.099 1 316 33 33 PHE H H 8.813 0.006 1 317 33 33 PHE HA H 4.450 0.000 1 318 33 33 PHE HB2 H 3.298 0.006 1 319 33 33 PHE HB3 H 2.988 0.003 1 320 33 33 PHE HD1 H 6.650 0.009 3 321 33 33 PHE HD2 H 6.650 0.009 3 322 33 33 PHE HE1 H 7.017 0.019 3 323 33 33 PHE HE2 H 7.017 0.019 3 324 33 33 PHE C C 176.090 0.000 1 325 33 33 PHE CA C 61.781 0.101 1 326 33 33 PHE CB C 39.621 0.008 1 327 33 33 PHE N N 119.529 0.052 1 328 34 34 THR H H 8.014 0.005 1 329 34 34 THR HA H 3.620 0.003 1 330 34 34 THR HB H 4.189 0.013 1 331 34 34 THR HG2 H 1.080 0.001 1 332 34 34 THR C C 175.682 0.000 1 333 34 34 THR CA C 66.557 0.083 1 334 34 34 THR CB C 68.998 0.028 1 335 34 34 THR CG2 C 21.133 0.000 1 336 34 34 THR N N 112.684 0.091 1 337 35 35 ILE H H 7.220 0.008 1 338 35 35 ILE HA H 3.461 0.004 1 339 35 35 ILE HB H 1.782 0.011 1 340 35 35 ILE HG12 H 1.026 0.004 1 341 35 35 ILE HG13 H 1.572 0.008 1 342 35 35 ILE HG2 H 0.698 0.007 1 343 35 35 ILE HD1 H 0.706 0.006 1 344 35 35 ILE C C 177.543 0.000 1 345 35 35 ILE CA C 64.088 0.081 1 346 35 35 ILE CB C 37.436 0.103 1 347 35 35 ILE CG1 C 29.229 0.027 1 348 35 35 ILE CG2 C 17.233 0.017 1 349 35 35 ILE CD1 C 13.183 0.019 1 350 35 35 ILE N N 120.588 0.038 1 351 36 36 MET H H 7.363 0.008 1 352 36 36 MET HA H 4.133 0.000 1 353 36 36 MET HB2 H 1.801 0.021 1 354 36 36 MET HB3 H 1.540 0.006 1 355 36 36 MET HG2 H 2.634 0.009 1 356 36 36 MET HG3 H 2.188 0.015 1 357 36 36 MET HE H 2.080 0.011 1 358 36 36 MET C C 174.910 0.000 1 359 36 36 MET CA C 57.930 0.046 1 360 36 36 MET CB C 33.855 0.077 1 361 36 36 MET CG C 33.805 0.000 1 362 36 36 MET CE C 18.097 0.048 1 363 36 36 MET N N 116.668 0.102 1 364 37 37 ASP H H 7.312 0.005 1 365 37 37 ASP HA H 4.303 0.006 1 366 37 37 ASP HB2 H 2.510 0.010 1 367 37 37 ASP HB3 H 2.510 0.010 1 368 37 37 ASP C C 177.551 0.000 1 369 37 37 ASP CA C 52.065 0.090 1 370 37 37 ASP CB C 38.029 0.058 1 371 37 37 ASP N N 115.461 0.066 1 372 38 38 GLN H H 7.781 0.008 1 373 38 38 GLN HA H 3.700 0.015 1 374 38 38 GLN HB2 H 2.046 0.010 1 375 38 38 GLN HB3 H 2.248 0.007 1 376 38 38 GLN HG2 H 2.508 0.013 1 377 38 38 GLN HG3 H 2.508 0.013 1 378 38 38 GLN HE21 H 7.213 0.005 1 379 38 38 GLN HE22 H 6.786 0.007 1 380 38 38 GLN C C 177.551 0.000 1 381 38 38 GLN CA C 58.847 0.052 1 382 38 38 GLN CB C 27.973 0.159 1 383 38 38 GLN CG C 33.672 0.000 1 384 38 38 GLN N N 126.279 0.067 1 385 38 38 GLN NE2 N 113.567 0.163 1 386 39 39 ASN H H 7.886 0.006 1 387 39 39 ASN HA H 4.624 0.010 1 388 39 39 ASN HB2 H 2.756 0.005 1 389 39 39 ASN HB3 H 3.158 0.009 1 390 39 39 ASN C C 174.832 0.000 1 391 39 39 ASN CA C 51.954 0.127 1 392 39 39 ASN CB C 36.712 0.034 1 393 39 39 ASN N N 112.792 0.047 1 394 40 40 ARG H H 7.725 0.006 1 395 40 40 ARG HA H 3.794 0.008 1 396 40 40 ARG HB2 H 1.824 0.009 1 397 40 40 ARG HB3 H 1.824 0.009 1 398 40 40 ARG HG2 H 1.472 0.003 1 399 40 40 ARG HG3 H 1.472 0.003 1 400 40 40 ARG HD2 H 3.186 0.002 1 401 40 40 ARG HD3 H 3.186 0.002 1 402 40 40 ARG C C 175.658 0.000 1 403 40 40 ARG CA C 56.637 0.023 1 404 40 40 ARG CB C 26.715 0.088 1 405 40 40 ARG CG C 26.924 0.034 1 406 40 40 ARG CD C 42.945 0.000 1 407 40 40 ARG N N 115.720 0.084 1 408 41 41 ASP H H 8.202 0.004 1 409 41 41 ASP HA H 4.683 0.011 1 410 41 41 ASP HB2 H 3.143 0.003 1 411 41 41 ASP HB3 H 2.404 0.020 1 412 41 41 ASP C C 177.640 0.000 1 413 41 41 ASP CA C 53.295 0.042 1 414 41 41 ASP CB C 41.223 0.050 1 415 41 41 ASP N N 118.571 0.044 1 416 42 42 GLY H H 10.489 0.005 1 417 42 42 GLY HA2 H 4.025 0.002 1 418 42 42 GLY HA3 H 3.387 0.004 1 419 42 42 GLY C C 173.503 0.000 1 420 42 42 GLY CA C 45.156 0.038 1 421 42 42 GLY N N 112.569 0.034 1 422 43 43 PHE H H 7.807 0.006 1 423 43 43 PHE HA H 5.478 0.062 1 424 43 43 PHE HB2 H 2.627 0.024 1 425 43 43 PHE HB3 H 2.627 0.024 1 426 43 43 PHE HD1 H 6.860 0.015 3 427 43 43 PHE HD2 H 6.860 0.015 3 428 43 43 PHE HE1 H 7.281 0.000 3 429 43 43 PHE HE2 H 7.281 0.000 3 430 43 43 PHE C C 177.444 0.000 1 431 43 43 PHE CA C 56.160 0.068 1 432 43 43 PHE CB C 42.945 0.004 1 433 43 43 PHE CD1 C 132.900 0.032 3 434 43 43 PHE CD2 C 132.900 0.032 3 435 43 43 PHE N N 116.892 0.048 1 436 44 44 ILE H H 9.060 0.005 1 437 44 44 ILE HA H 4.624 0.004 1 438 44 44 ILE HB H 2.060 0.000 1 439 44 44 ILE HG2 H 0.951 0.006 1 440 44 44 ILE HD1 H 0.279 0.005 1 441 44 44 ILE CA C 60.664 0.063 1 442 44 44 ILE CB C 37.919 0.009 1 443 44 44 ILE CG2 C 18.193 0.036 1 444 44 44 ILE CD1 C 14.638 0.054 1 445 44 44 ILE N N 124.898 0.066 1 446 45 45 ASP H H 9.124 0.015 1 447 45 45 ASP HA H 4.940 0.027 1 448 45 45 ASP HB2 H 3.236 0.007 1 449 45 45 ASP HB3 H 2.470 0.002 1 450 45 45 ASP C C 176.623 0.000 1 451 45 45 ASP CA C 51.450 0.097 1 452 45 45 ASP CB C 43.432 0.079 1 453 45 45 ASP N N 128.672 0.097 1 454 46 46 LYS H H 8.347 0.006 1 455 46 46 LYS HA H 3.726 0.011 1 456 46 46 LYS HB2 H 1.713 0.010 1 457 46 46 LYS HB3 H 1.713 0.010 1 458 46 46 LYS HD2 H 1.702 0.001 1 459 46 46 LYS HD3 H 1.702 0.001 1 460 46 46 LYS HE2 H 3.058 0.002 1 461 46 46 LYS HE3 H 3.058 0.002 1 462 46 46 LYS CA C 60.032 0.050 1 463 46 46 LYS CB C 31.935 0.175 1 464 46 46 LYS CD C 30.269 0.027 1 465 46 46 LYS CE C 40.617 0.000 1 466 46 46 LYS N N 115.773 0.039 1 467 47 47 ASN H H 7.884 0.007 1 468 47 47 ASN HA H 4.273 0.013 1 469 47 47 ASN HB2 H 2.742 0.008 1 470 47 47 ASN HB3 H 2.934 0.007 1 471 47 47 ASN HD21 H 7.739 0.008 1 472 47 47 ASN HD22 H 6.845 0.010 1 473 47 47 ASN C C 177.459 0.000 1 474 47 47 ASN CA C 56.195 0.082 1 475 47 47 ASN CB C 37.622 0.033 1 476 47 47 ASN N N 119.644 0.079 1 477 47 47 ASN ND2 N 114.560 0.157 1 478 48 48 ASP H H 8.272 0.010 1 479 48 48 ASP HA H 3.777 0.008 1 480 48 48 ASP HB2 H 3.047 0.008 1 481 48 48 ASP HB3 H 3.045 0.008 1 482 48 48 ASP C C 180.781 0.000 1 483 48 48 ASP CA C 56.523 0.042 1 484 48 48 ASP CB C 40.720 0.161 1 485 48 48 ASP N N 121.347 0.508 1 486 49 49 LEU H H 7.986 0.005 1 487 49 49 LEU HA H 3.763 0.012 1 488 49 49 LEU HB2 H 1.564 0.014 1 489 49 49 LEU HB3 H 1.564 0.014 1 490 49 49 LEU HD1 H 0.634 0.007 1 491 49 49 LEU HD2 H 0.392 0.006 1 492 49 49 LEU C C 178.025 0.000 1 493 49 49 LEU CA C 58.237 0.151 1 494 49 49 LEU CB C 41.584 0.060 1 495 49 49 LEU CD1 C 26.480 0.047 1 496 49 49 LEU CD2 C 22.637 0.016 1 497 49 49 LEU N N 119.812 0.485 1 498 50 50 ARG H H 8.265 0.042 1 499 50 50 ARG HA H 3.780 0.013 1 500 50 50 ARG HB2 H 1.902 0.015 1 501 50 50 ARG HB3 H 1.894 0.014 1 502 50 50 ARG HG2 H 1.474 0.005 1 503 50 50 ARG HG3 H 1.474 0.005 1 504 50 50 ARG HD2 H 3.024 0.001 1 505 50 50 ARG HD3 H 3.024 0.001 1 506 50 50 ARG C C 179.353 0.000 1 507 50 50 ARG CA C 60.918 0.027 1 508 50 50 ARG CB C 29.233 0.220 1 509 50 50 ARG CG C 26.656 0.000 1 510 50 50 ARG CD C 43.329 0.019 1 511 50 50 ARG N N 121.053 0.086 1 512 51 51 ASP H H 8.367 0.034 1 513 51 51 ASP HA H 4.407 0.009 1 514 51 51 ASP HB2 H 2.537 0.005 1 515 51 51 ASP HB3 H 2.537 0.005 1 516 51 51 ASP CA C 57.587 0.114 1 517 51 51 ASP CB C 39.645 0.101 1 518 51 51 ASP N N 119.822 0.129 1 519 52 52 THR H H 8.178 0.070 1 520 52 52 THR HA H 3.726 0.009 1 521 52 52 THR HB H 4.067 0.016 1 522 52 52 THR HG2 H 0.839 0.006 1 523 52 52 THR C C 176.081 0.000 1 524 52 52 THR CA C 67.790 0.026 1 525 52 52 THR CB C 67.783 0.017 1 526 52 52 THR CG2 C 21.998 0.036 1 527 52 52 THR N N 123.507 0.581 1 528 53 53 PHE H H 8.544 0.015 1 529 53 53 PHE HA H 4.052 0.005 1 530 53 53 PHE HB2 H 2.924 0.003 1 531 53 53 PHE HB3 H 3.097 0.011 1 532 53 53 PHE HD1 H 6.968 0.020 3 533 53 53 PHE HD2 H 6.968 0.020 3 534 53 53 PHE C C 178.750 0.000 1 535 53 53 PHE CA C 62.794 0.043 1 536 53 53 PHE CB C 37.387 0.054 1 537 53 53 PHE N N 119.340 0.077 1 538 54 54 ALA H H 8.005 0.004 1 539 54 54 ALA HA H 3.877 0.007 1 540 54 54 ALA HB H 1.470 0.005 1 541 54 54 ALA C C 181.227 0.000 1 542 54 54 ALA CA C 55.496 0.060 1 543 54 54 ALA CB C 17.597 0.114 1 544 54 54 ALA N N 121.067 0.071 1 545 55 55 ALA H H 7.796 0.006 1 546 55 55 ALA HA H 4.070 0.007 1 547 55 55 ALA HB H 1.466 0.003 1 548 55 55 ALA C C 179.596 0.000 1 549 55 55 ALA CA C 54.610 0.052 1 550 55 55 ALA CB C 17.327 0.062 1 551 55 55 ALA N N 122.857 0.044 1 552 56 56 LEU H H 7.430 0.005 1 553 56 56 LEU HA H 4.273 0.011 1 554 56 56 LEU HB2 H 1.798 0.019 1 555 56 56 LEU HB3 H 1.604 0.007 1 556 56 56 LEU HD1 H 0.556 0.002 1 557 56 56 LEU HD2 H 0.694 0.006 1 558 56 56 LEU C C 177.503 0.000 1 559 56 56 LEU CA C 54.715 0.087 1 560 56 56 LEU CB C 41.903 0.040 1 561 56 56 LEU CD1 C 26.553 0.088 1 562 56 56 LEU CD2 C 22.750 0.036 1 563 56 56 LEU N N 116.888 0.030 1 564 57 57 GLY H H 7.782 0.005 1 565 57 57 GLY HA2 H 4.203 0.017 1 566 57 57 GLY HA3 H 3.625 0.011 1 567 57 57 GLY C C 179.859 0.000 1 568 57 57 GLY CA C 45.428 0.024 1 569 57 57 GLY N N 107.444 0.031 1 570 58 58 ARG H H 8.129 0.005 1 571 58 58 ARG HA H 4.425 0.007 1 572 58 58 ARG HB2 H 1.514 0.007 1 573 58 58 ARG HB3 H 1.514 0.007 1 574 58 58 ARG HG2 H 1.520 0.000 1 575 58 58 ARG HG3 H 1.520 0.000 1 576 58 58 ARG HD2 H 3.023 0.000 1 577 58 58 ARG HD3 H 3.023 0.000 1 578 58 58 ARG C C 175.506 0.000 1 579 58 58 ARG CA C 55.113 0.072 1 580 58 58 ARG CB C 29.223 0.092 1 581 58 58 ARG CG C 26.773 0.000 1 582 58 58 ARG CD C 43.274 0.000 1 583 58 58 ARG N N 122.393 0.039 1 584 59 59 VAL H H 7.840 0.006 1 585 59 59 VAL HA H 4.007 0.006 1 586 59 59 VAL HB H 2.081 0.006 1 587 59 59 VAL HG1 H 0.800 0.007 1 588 59 59 VAL HG2 H 0.776 0.008 1 589 59 59 VAL C C 175.634 0.000 1 590 59 59 VAL CA C 61.965 0.067 1 591 59 59 VAL CB C 32.199 0.005 1 592 59 59 VAL CG1 C 21.531 0.030 1 593 59 59 VAL CG2 C 19.475 0.054 1 594 59 59 VAL N N 118.558 0.075 1 595 60 60 ASN H H 8.368 0.004 1 596 60 60 ASN HA H 4.511 0.027 1 597 60 60 ASN HB2 H 2.672 0.007 1 598 60 60 ASN HB3 H 2.672 0.007 1 599 60 60 ASN HD21 H 6.771 0.006 1 600 60 60 ASN HD22 H 7.463 0.005 1 601 60 60 ASN C C 174.650 0.000 1 602 60 60 ASN CA C 52.964 0.074 1 603 60 60 ASN CB C 37.859 0.037 1 604 60 60 ASN N N 119.689 0.063 1 605 60 60 ASN ND2 N 112.771 0.115 1 606 61 61 VAL H H 7.531 0.005 1 607 61 61 VAL HA H 3.611 0.005 1 608 61 61 VAL HB H 1.490 0.007 1 609 61 61 VAL HG1 H 0.282 0.004 1 610 61 61 VAL HG2 H 0.453 0.004 1 611 61 61 VAL C C 175.835 0.000 1 612 61 61 VAL CA C 62.329 0.116 1 613 61 61 VAL CB C 32.010 0.093 1 614 61 61 VAL CG1 C 21.387 0.059 1 615 61 61 VAL CG2 C 20.733 0.036 1 616 61 61 VAL N N 121.101 0.079 1 617 62 62 LYS H H 8.719 0.006 1 618 62 62 LYS HA H 4.200 0.007 1 619 62 62 LYS HB2 H 1.625 0.007 1 620 62 62 LYS HB3 H 1.625 0.007 1 621 62 62 LYS HG2 H 1.373 0.004 1 622 62 62 LYS HG3 H 1.373 0.004 1 623 62 62 LYS HD2 H 1.528 0.000 1 624 62 62 LYS HD3 H 1.528 0.000 1 625 62 62 LYS HE2 H 2.862 0.008 1 626 62 62 LYS HE3 H 2.862 0.008 1 627 62 62 LYS CA C 56.026 0.039 1 628 62 62 LYS CB C 32.704 0.099 1 629 62 62 LYS CG C 25.266 0.000 1 630 62 62 LYS CD C 29.164 0.000 1 631 62 62 LYS N N 128.253 0.129 1 632 63 63 ASN HA H 4.089 0.007 1 633 63 63 ASN HB2 H 2.646 0.005 1 634 63 63 ASN HB3 H 2.646 0.005 1 635 63 63 ASN HD21 H 7.629 0.006 1 636 63 63 ASN HD22 H 6.907 0.009 1 637 63 63 ASN C C 177.419 0.000 1 638 63 63 ASN CA C 56.723 0.074 1 639 63 63 ASN CB C 37.910 0.040 1 640 63 63 ASN ND2 N 113.738 0.159 1 641 64 64 GLU H H 9.550 0.015 1 642 64 64 GLU HA H 3.978 0.007 1 643 64 64 GLU HB2 H 1.929 0.016 1 644 64 64 GLU HB3 H 1.929 0.016 1 645 64 64 GLU HG2 H 2.272 0.028 1 646 64 64 GLU HG3 H 2.272 0.028 1 647 64 64 GLU C C 178.436 0.000 1 648 64 64 GLU CA C 60.209 0.050 1 649 64 64 GLU CB C 28.574 0.110 1 650 64 64 GLU CG C 36.871 0.000 1 651 64 64 GLU N N 117.781 0.054 1 652 65 65 GLU H H 6.998 0.020 1 653 65 65 GLU HA H 3.923 0.009 1 654 65 65 GLU HB2 H 1.827 0.012 1 655 65 65 GLU HB3 H 1.827 0.012 1 656 65 65 GLU HG2 H 2.220 0.011 1 657 65 65 GLU HG3 H 2.220 0.011 1 658 65 65 GLU C C 178.844 0.000 1 659 65 65 GLU CA C 59.013 0.053 1 660 65 65 GLU CB C 29.325 0.059 1 661 65 65 GLU CG C 36.094 0.000 1 662 65 65 GLU N N 119.287 0.040 1 663 66 66 ILE H H 6.909 0.008 1 664 66 66 ILE HA H 3.492 0.010 1 665 66 66 ILE HB H 1.843 0.006 1 666 66 66 ILE HG12 H 1.454 0.005 1 667 66 66 ILE HG13 H 1.454 0.005 1 668 66 66 ILE HG2 H 0.943 0.011 1 669 66 66 ILE HD1 H 0.684 0.009 1 670 66 66 ILE C C 177.727 0.000 1 671 66 66 ILE CA C 64.746 0.056 1 672 66 66 ILE CB C 37.904 0.089 1 673 66 66 ILE CG1 C 29.237 0.041 1 674 66 66 ILE CG2 C 19.053 0.053 1 675 66 66 ILE CD1 C 12.938 0.078 1 676 66 66 ILE N N 119.160 0.061 1 677 67 67 ASP H H 8.427 0.008 1 678 67 67 ASP HA H 4.228 0.009 1 679 67 67 ASP HB2 H 2.527 0.007 1 680 67 67 ASP HB3 H 2.527 0.007 1 681 67 67 ASP C C 179.198 0.000 1 682 67 67 ASP CA C 57.940 0.072 1 683 67 67 ASP CB C 40.280 0.049 1 684 67 67 ASP N N 119.863 0.094 1 685 68 68 GLU H H 7.685 0.006 1 686 68 68 GLU HA H 3.896 0.008 1 687 68 68 GLU HB2 H 2.014 0.008 1 688 68 68 GLU HB3 H 2.014 0.008 1 689 68 68 GLU HG2 H 2.291 0.015 1 690 68 68 GLU HG3 H 2.291 0.015 1 691 68 68 GLU C C 179.144 0.000 1 692 68 68 GLU CA C 59.305 0.056 1 693 68 68 GLU CB C 29.062 0.045 1 694 68 68 GLU CG C 36.346 0.000 1 695 68 68 GLU N N 117.942 0.071 1 696 69 69 MET H H 7.328 0.005 1 697 69 69 MET HA H 4.203 0.007 1 698 69 69 MET HB2 H 1.483 0.007 1 699 69 69 MET HB3 H 1.988 0.001 1 700 69 69 MET HG2 H 2.011 0.004 1 701 69 69 MET HE H 0.325 0.003 1 702 69 69 MET C C 178.938 0.000 1 703 69 69 MET CA C 59.920 0.046 1 704 69 69 MET CB C 32.744 0.058 1 705 69 69 MET CG C 30.197 0.010 1 706 69 69 MET CE C 15.126 0.026 1 707 69 69 MET N N 118.022 0.084 1 708 70 70 ILE H H 7.635 0.009 1 709 70 70 ILE HA H 4.129 0.014 1 710 70 70 ILE HB H 2.170 0.006 1 711 70 70 ILE HG12 H 1.375 0.001 1 712 70 70 ILE HG13 H 1.375 0.001 1 713 70 70 ILE HG2 H 0.980 0.006 1 714 70 70 ILE HD1 H 0.767 0.009 1 715 70 70 ILE C C 179.035 0.000 1 716 70 70 ILE CA C 61.853 0.038 1 717 70 70 ILE CB C 36.775 0.277 1 718 70 70 ILE CG1 C 27.739 0.043 1 719 70 70 ILE CG2 C 17.790 0.041 1 720 70 70 ILE CD1 C 10.423 0.032 1 721 70 70 ILE N N 118.049 0.061 1 722 71 71 LYS H H 8.172 0.005 1 723 71 71 LYS HA H 4.105 0.009 1 724 71 71 LYS HB2 H 1.842 0.005 1 725 71 71 LYS HB3 H 1.842 0.005 1 726 71 71 LYS HG2 H 1.509 0.005 1 727 71 71 LYS HG3 H 1.509 0.005 1 728 71 71 LYS HE2 H 2.861 0.008 1 729 71 71 LYS HE3 H 2.861 0.008 1 730 71 71 LYS C C 176.834 0.000 1 731 71 71 LYS CA C 58.283 0.062 1 732 71 71 LYS CB C 32.327 0.177 1 733 71 71 LYS CG C 25.576 0.042 1 734 71 71 LYS N N 119.749 0.059 1 735 72 72 GLU H H 7.232 0.005 1 736 72 72 GLU HA H 4.127 0.005 1 737 72 72 GLU HB2 H 1.847 0.014 1 738 72 72 GLU HB3 H 1.500 0.017 1 739 72 72 GLU HG2 H 2.295 0.007 1 740 72 72 GLU HG3 H 2.530 0.004 1 741 72 72 GLU C C 176.801 0.000 1 742 72 72 GLU CA C 57.909 0.034 1 743 72 72 GLU CB C 30.573 0.020 1 744 72 72 GLU CG C 37.060 0.043 1 745 72 72 GLU N N 115.624 0.092 1 746 73 73 ALA H H 7.433 0.006 1 747 73 73 ALA HA H 4.536 0.009 1 748 73 73 ALA HB H 1.520 0.006 1 749 73 73 ALA CA C 49.842 0.045 1 750 73 73 ALA CB C 20.745 0.128 1 751 73 73 ALA N N 122.133 0.056 1 752 74 74 PRO HA H 4.508 0.011 1 753 74 74 PRO HB2 H 2.052 0.013 1 754 74 74 PRO HB3 H 2.043 0.016 1 755 74 74 PRO HG2 H 1.990 0.001 1 756 74 74 PRO HG3 H 1.831 0.000 1 757 74 74 PRO HD2 H 3.687 0.012 1 758 74 74 PRO HD3 H 3.482 0.011 1 759 74 74 PRO C C 175.665 0.000 1 760 74 74 PRO CA C 63.290 0.067 1 761 74 74 PRO CB C 30.986 0.123 1 762 74 74 PRO CG C 26.878 0.050 1 763 74 74 PRO CD C 50.122 0.044 1 764 75 75 GLY H H 7.148 0.015 1 765 75 75 GLY HA2 H 3.489 0.007 1 766 75 75 GLY HA3 H 3.978 0.001 1 767 75 75 GLY CA C 44.315 0.015 1 768 75 75 GLY N N 107.976 0.128 1 769 76 76 PRO HA H 4.266 0.033 1 770 76 76 PRO HB2 H 1.984 0.002 1 771 76 76 PRO HB3 H 1.984 0.002 1 772 76 76 PRO HG2 H 1.800 0.002 1 773 76 76 PRO HG3 H 1.800 0.002 1 774 76 76 PRO HD2 H 3.507 0.007 1 775 76 76 PRO HD3 H 3.619 0.003 1 776 76 76 PRO C C 175.808 0.000 1 777 76 76 PRO CA C 63.361 0.145 1 778 76 76 PRO CB C 31.921 0.030 1 779 76 76 PRO CG C 27.641 0.000 1 780 76 76 PRO CD C 50.376 0.019 1 781 77 77 ILE H H 9.063 0.006 1 782 77 77 ILE HA H 3.937 0.007 1 783 77 77 ILE HB H 2.120 0.015 1 784 77 77 ILE HG12 H 1.052 0.008 1 785 77 77 ILE HG13 H 1.052 0.008 1 786 77 77 ILE HG2 H 0.899 0.009 1 787 77 77 ILE HD1 H 1.052 0.004 1 788 77 77 ILE C C 176.100 0.000 1 789 77 77 ILE CA C 62.412 0.106 1 790 77 77 ILE CB C 36.149 0.076 1 791 77 77 ILE CG1 C 25.711 0.010 1 792 77 77 ILE CG2 C 21.883 0.000 1 793 77 77 ILE N N 124.864 0.068 1 794 78 78 ASN H H 7.315 0.007 1 795 78 78 ASN HA H 5.355 0.010 1 796 78 78 ASN HB2 H 3.032 0.012 1 797 78 78 ASN CA C 51.811 0.061 1 798 78 78 ASN CB C 38.193 0.032 1 799 78 78 ASN N N 123.890 0.085 1 800 79 79 PHE H H 8.527 0.012 1 801 79 79 PHE HA H 4.042 0.009 1 802 79 79 PHE HB2 H 3.053 0.000 1 803 79 79 PHE HD1 H 6.634 0.009 3 804 79 79 PHE HD2 H 6.634 0.009 3 805 79 79 PHE HE1 H 7.091 0.000 3 806 79 79 PHE HE2 H 7.091 0.000 3 807 79 79 PHE C C 176.100 0.000 1 808 79 79 PHE CA C 61.679 0.087 1 809 79 79 PHE CB C 37.787 0.061 1 810 79 79 PHE N N 119.668 0.075 1 811 80 80 THR H H 7.512 0.004 1 812 80 80 THR HA H 3.396 0.011 1 813 80 80 THR HB H 4.045 0.010 1 814 80 80 THR HG2 H 1.071 0.004 1 815 80 80 THR C C 177.514 0.000 1 816 80 80 THR CA C 67.125 0.045 1 817 80 80 THR CB C 68.159 0.094 1 818 80 80 THR CG2 C 21.810 0.102 1 819 80 80 THR N N 113.460 0.080 1 820 81 81 VAL H H 8.217 0.006 1 821 81 81 VAL HA H 3.402 0.012 1 822 81 81 VAL HB H 2.165 0.013 1 823 81 81 VAL HG1 H 0.894 0.005 1 824 81 81 VAL HG2 H 1.061 0.008 1 825 81 81 VAL C C 177.407 0.000 1 826 81 81 VAL CA C 66.807 0.122 1 827 81 81 VAL CB C 32.312 0.072 1 828 81 81 VAL CG1 C 21.891 0.015 1 829 81 81 VAL CG2 C 23.429 0.033 1 830 81 81 VAL N N 125.695 0.066 1 831 82 82 PHE H H 8.441 0.018 1 832 82 82 PHE HA H 3.875 0.012 1 833 82 82 PHE HB2 H 2.941 0.010 1 834 82 82 PHE HB3 H 3.187 0.018 1 835 82 82 PHE HD1 H 6.670 0.021 3 836 82 82 PHE HD2 H 6.670 0.021 3 837 82 82 PHE HE1 H 6.811 0.008 3 838 82 82 PHE HE2 H 6.811 0.008 3 839 82 82 PHE C C 176.208 0.000 1 840 82 82 PHE CA C 61.514 0.041 1 841 82 82 PHE CB C 39.721 0.021 1 842 82 82 PHE N N 122.614 0.123 1 843 83 83 LEU H H 8.271 0.006 1 844 83 83 LEU HA H 3.168 0.014 1 845 83 83 LEU HB2 H 0.944 0.015 1 846 83 83 LEU HB3 H 0.941 0.014 1 847 83 83 LEU HG H 0.805 0.014 1 848 83 83 LEU HD1 H 0.046 0.018 1 849 83 83 LEU HD2 H 0.120 0.016 1 850 83 83 LEU C C 179.463 0.000 1 851 83 83 LEU CA C 57.416 0.063 1 852 83 83 LEU CB C 41.887 0.072 1 853 83 83 LEU CG C 25.723 0.000 1 854 83 83 LEU CD1 C 25.845 0.018 1 855 83 83 LEU CD2 C 24.832 0.046 1 856 83 83 LEU N N 117.861 0.067 1 857 84 84 THR H H 7.870 0.004 1 858 84 84 THR HA H 3.624 0.011 1 859 84 84 THR HB H 4.270 0.004 1 860 84 84 THR HG2 H 1.059 0.006 1 861 84 84 THR C C 176.055 0.000 1 862 84 84 THR CA C 67.199 0.074 1 863 84 84 THR CB C 68.440 0.065 1 864 84 84 THR CG2 C 21.01 0.15 1 865 84 84 THR N N 116.200 0.061 1 866 85 85 MET H H 8.168 0.011 1 867 85 85 MET HA H 3.874 0.017 1 868 85 85 MET HB2 H 2.004 0.018 1 869 85 85 MET HB3 H 2.004 0.018 1 870 85 85 MET HG2 H 2.293 0.004 1 871 85 85 MET HG3 H 2.295 0.006 1 872 85 85 MET HE H 0.888 0.006 1 873 85 85 MET C C 179.073 0.000 1 874 85 85 MET CA C 59.313 0.049 1 875 85 85 MET CB C 33.398 0.081 1 876 85 85 MET CG C 30.890 0.066 1 877 85 85 MET CE C 14.251 0.033 1 878 85 85 MET N N 121.490 0.049 1 879 86 86 PHE H H 7.595 0.010 1 880 86 86 PHE HA H 3.825 0.014 1 881 86 86 PHE HB2 H 2.252 0.020 1 882 86 86 PHE HD1 H 6.579 0.013 3 883 86 86 PHE HD2 H 6.579 0.013 3 884 86 86 PHE HE1 H 6.428 0.000 3 885 86 86 PHE HE2 H 6.428 0.000 3 886 86 86 PHE C C 178.316 0.000 1 887 86 86 PHE CA C 62.459 0.100 1 888 86 86 PHE CB C 38.671 0.043 1 889 86 86 PHE N N 118.098 0.082 1 890 87 87 GLY H H 8.914 0.006 1 891 87 87 GLY HA2 H 3.555 0.004 1 892 87 87 GLY HA3 H 3.662 0.004 1 893 87 87 GLY C C 175.252 0.000 1 894 87 87 GLY CA C 47.714 0.092 1 895 87 87 GLY N N 107.656 0.088 1 896 88 88 GLU H H 7.731 0.009 1 897 88 88 GLU HA H 3.823 0.007 1 898 88 88 GLU HB2 H 1.779 0.009 1 899 88 88 GLU HB3 H 1.779 0.009 1 900 88 88 GLU HG2 H 2.110 0.010 1 901 88 88 GLU HG3 H 2.110 0.010 1 902 88 88 GLU C C 178.315 0.000 1 903 88 88 GLU CA C 58.160 0.037 1 904 88 88 GLU CB C 29.277 0.029 1 905 88 88 GLU CG C 36.469 0.000 1 906 88 88 GLU N N 118.405 0.067 1 907 89 89 LYS H H 6.778 0.007 1 908 89 89 LYS HA H 3.690 0.007 1 909 89 89 LYS HB2 H 0.967 0.004 1 910 89 89 LYS HB3 H 0.967 0.004 1 911 89 89 LYS HG2 H 0.694 0.008 1 912 89 89 LYS HG3 H 0.694 0.008 1 913 89 89 LYS HD2 H 0.097 0.005 1 914 89 89 LYS HD3 H -0.492 0.005 1 915 89 89 LYS HE2 H 2.949 0.000 1 916 89 89 LYS HE3 H 2.949 0.000 1 917 89 89 LYS C C 177.936 0.000 1 918 89 89 LYS CA C 56.408 0.068 1 919 89 89 LYS CB C 32.379 0.008 1 920 89 89 LYS CG C 22.711 0.000 1 921 89 89 LYS CD C 23.225 0.047 1 922 89 89 LYS N N 116.755 0.062 1 923 90 90 LEU H H 7.783 0.012 1 924 90 90 LEU HA H 4.253 0.012 1 925 90 90 LEU HB2 H 1.779 0.028 1 926 90 90 LEU HB3 H 1.647 0.003 1 927 90 90 LEU HG H 1.750 0.002 1 928 90 90 LEU HD1 H 0.948 0.012 1 929 90 90 LEU HD2 H 1.036 0.024 1 930 90 90 LEU C C 177.054 0.000 1 931 90 90 LEU CA C 55.247 0.109 1 932 90 90 LEU CB C 40.987 0.060 1 933 90 90 LEU CG C 27.266 0.000 1 934 90 90 LEU CD1 C 23.980 0.023 1 935 90 90 LEU CD2 C 26.051 0.046 1 936 90 90 LEU N N 118.474 0.077 1 937 91 91 LYS H H 7.437 0.012 1 938 91 91 LYS HA H 4.191 0.014 1 939 91 91 LYS HB2 H 1.630 0.002 1 940 91 91 LYS HB3 H 1.753 0.005 1 941 91 91 LYS HG2 H 1.235 0.020 1 942 91 91 LYS HG3 H 1.235 0.020 1 943 91 91 LYS HD2 H 1.558 0.000 1 944 91 91 LYS HD3 H 1.558 0.000 1 945 91 91 LYS HE2 H 2.840 0.014 1 946 91 91 LYS HE3 H 2.840 0.014 1 947 91 91 LYS C C 177.027 0.000 1 948 91 91 LYS CA C 56.611 0.049 1 949 91 91 LYS CB C 32.333 0.069 1 950 91 91 LYS CG C 25.064 0.000 1 951 91 91 LYS CD C 29.180 0.000 1 952 91 91 LYS CE C 42.133 0.000 1 953 91 91 LYS N N 119.919 0.123 1 954 92 92 GLY H H 8.188 0.011 1 955 92 92 GLY HA2 H 3.831 0.002 1 956 92 92 GLY HA3 H 3.831 0.002 1 957 92 92 GLY C C 173.244 0.000 1 958 92 92 GLY CA C 45.435 0.156 1 959 92 92 GLY N N 108.705 0.053 1 960 93 93 ALA H H 7.896 0.010 1 961 93 93 ALA HA H 4.597 0.015 1 962 93 93 ALA HB H 1.423 0.005 1 963 93 93 ALA C C 178.082 0.000 1 964 93 93 ALA CA C 51.982 0.058 1 965 93 93 ALA CB C 20.275 0.125 1 966 93 93 ALA N N 123.095 0.050 1 967 94 94 ASP H H 8.711 0.009 1 968 94 94 ASP HA H 4.845 0.007 1 969 94 94 ASP HB2 H 2.440 0.012 1 970 94 94 ASP HB3 H 2.176 0.000 1 971 94 94 ASP CA C 54.339 0.056 1 972 94 94 ASP CB C 41.006 0.000 1 973 94 94 ASP N N 121.046 0.117 1 974 95 95 PRO HA H 4.371 0.008 1 975 95 95 PRO HB2 H 2.425 0.005 1 976 95 95 PRO HB3 H 1.892 0.004 1 977 95 95 PRO HD2 H 3.502 0.011 1 978 95 95 PRO C C 177.380 0.000 1 979 95 95 PRO CA C 62.772 0.150 1 980 95 95 PRO CB C 32.619 0.172 1 981 96 96 GLU H H 8.921 0.007 1 982 96 96 GLU HA H 3.574 0.028 1 983 96 96 GLU HB2 H 1.893 0.000 1 984 96 96 GLU HG2 H 2.130 0.006 1 985 96 96 GLU HG3 H 1.992 0.004 1 986 96 96 GLU C C 177.796 0.000 1 987 96 96 GLU CA C 60.726 0.054 1 988 96 96 GLU CB C 29.574 0.073 1 989 96 96 GLU CG C 35.926 0.000 1 990 96 96 GLU N N 123.963 0.074 1 991 97 97 GLU H H 9.198 0.011 1 992 97 97 GLU HA H 3.908 0.009 1 993 97 97 GLU HB2 H 1.989 0.003 1 994 97 97 GLU HB3 H 1.893 0.012 1 995 97 97 GLU HG2 H 2.443 0.006 1 996 97 97 GLU HG3 H 2.183 0.017 1 997 97 97 GLU C C 178.183 0.000 1 998 97 97 GLU CA C 59.957 0.036 1 999 97 97 GLU CB C 29.104 0.012 1 1000 97 97 GLU CG C 36.390 0.000 1 1001 97 97 GLU N N 116.560 0.052 1 1002 98 98 THR H H 7.059 0.007 1 1003 98 98 THR HA H 3.886 0.007 1 1004 98 98 THR HB H 4.206 0.017 1 1005 98 98 THR HG2 H 1.105 0.012 1 1006 98 98 THR C C 176.658 0.000 1 1007 98 98 THR CA C 66.322 0.086 1 1008 98 98 THR CB C 68.920 0.082 1 1009 98 98 THR CG2 C 21.778 0.007 1 1010 98 98 THR N N 115.301 0.060 1 1011 99 99 ILE H H 7.577 0.009 1 1012 99 99 ILE HA H 3.504 0.013 1 1013 99 99 ILE HB H 1.742 0.007 1 1014 99 99 ILE HG12 H 0.949 0.002 1 1015 99 99 ILE HG13 H 0.949 0.002 1 1016 99 99 ILE HG2 H 0.538 0.009 1 1017 99 99 ILE HD1 H 0.700 0.002 1 1018 99 99 ILE C C 178.426 0.000 1 1019 99 99 ILE CA C 65.123 0.129 1 1020 99 99 ILE CB C 37.505 0.037 1 1021 99 99 ILE CG1 C 29.834 0.028 1 1022 99 99 ILE CG2 C 17.315 0.026 1 1023 99 99 ILE CD1 C 12.907 0.054 1 1024 99 99 ILE N N 121.436 0.066 1 1025 100 100 LEU H H 8.837 0.005 1 1026 100 100 LEU HA H 4.110 0.002 1 1027 100 100 LEU HB2 H 1.644 0.016 1 1028 100 100 LEU HB3 H 1.803 0.013 1 1029 100 100 LEU HD1 H 0.983 0.008 1 1030 100 100 LEU C C 179.460 0.000 1 1031 100 100 LEU CA C 58.941 0.049 1 1032 100 100 LEU CB C 41.562 0.173 1 1033 100 100 LEU CD1 C 24.086 0.008 1 1034 100 100 LEU N N 120.196 0.063 1 1035 101 101 ASN H H 8.221 0.007 1 1036 101 101 ASN HA H 4.308 0.010 1 1037 101 101 ASN HB2 H 2.857 0.004 1 1038 101 101 ASN HB3 H 2.645 0.009 1 1039 101 101 ASN HD21 H 7.450 0.006 1 1040 101 101 ASN HD22 H 6.866 0.007 1 1041 101 101 ASN C C 177.461 0.000 1 1042 101 101 ASN CA C 55.740 0.067 1 1043 101 101 ASN CB C 37.567 0.055 1 1044 101 101 ASN N N 116.585 0.043 1 1045 101 101 ASN ND2 N 111.307 0.117 1 1046 102 102 ALA H H 7.313 0.009 1 1047 102 102 ALA HA H 4.109 0.011 1 1048 102 102 ALA HB H 1.474 0.015 1 1049 102 102 ALA C C 178.711 0.000 1 1050 102 102 ALA CA C 55.011 0.044 1 1051 102 102 ALA CB C 17.991 0.161 1 1052 102 102 ALA N N 122.813 0.067 1 1053 103 103 PHE H H 7.488 0.006 1 1054 103 103 PHE HA H 3.840 0.008 1 1055 103 103 PHE HB2 H 1.533 0.013 1 1056 103 103 PHE HB3 H 2.450 0.007 1 1057 103 103 PHE HD1 H 6.659 0.027 3 1058 103 103 PHE HD2 H 6.659 0.027 3 1059 103 103 PHE HE1 H 6.468 0.019 3 1060 103 103 PHE HE2 H 6.468 0.019 3 1061 103 103 PHE C C 178.938 0.000 1 1062 103 103 PHE CA C 63.050 0.117 1 1063 103 103 PHE CB C 39.902 0.055 1 1064 103 103 PHE N N 114.149 0.059 1 1065 104 104 LYS H H 8.129 0.004 1 1066 104 104 LYS HA H 3.799 0.009 1 1067 104 104 LYS HB2 H 1.860 0.016 1 1068 104 104 LYS HB3 H 1.669 0.014 1 1069 104 104 LYS HG2 H 1.537 0.013 1 1070 104 104 LYS HG3 H 1.537 0.013 1 1071 104 104 LYS HD2 H 1.803 0.003 1 1072 104 104 LYS HD3 H 1.803 0.003 1 1073 104 104 LYS HE2 H 3.471 0.000 1 1074 104 104 LYS HE3 H 3.471 0.000 1 1075 104 104 LYS C C 179.337 0.000 1 1076 104 104 LYS CA C 60.044 0.048 1 1077 104 104 LYS CB C 32.137 0.119 1 1078 104 104 LYS CG C 27.094 0.000 1 1079 104 104 LYS CD C 27.160 0.027 1 1080 104 104 LYS N N 117.834 0.040 1 1081 105 105 VAL H H 6.972 0.004 1 1082 105 105 VAL HA H 3.347 0.008 1 1083 105 105 VAL HB H 1.709 0.007 1 1084 105 105 VAL HG1 H 0.716 0.006 1 1085 105 105 VAL HG2 H 0.121 0.012 1 1086 105 105 VAL C C 176.669 0.000 1 1087 105 105 VAL CA C 65.537 0.150 1 1088 105 105 VAL CB C 31.271 0.168 1 1089 105 105 VAL CG1 C 22.689 0.050 1 1090 105 105 VAL CG2 C 20.859 0.054 1 1091 105 105 VAL N N 118.696 0.061 1 1092 106 106 PHE H H 7.204 0.008 1 1093 106 106 PHE HA H 4.363 0.014 1 1094 106 106 PHE HB2 H 3.498 0.008 1 1095 106 106 PHE HB3 H 2.766 0.002 1 1096 106 106 PHE HD1 H 7.244 0.020 3 1097 106 106 PHE HD2 H 7.244 0.020 3 1098 106 106 PHE HE1 H 6.882 0.019 3 1099 106 106 PHE HE2 H 6.882 0.019 3 1100 106 106 PHE C C 173.543 0.000 1 1101 106 106 PHE CA C 58.513 0.038 1 1102 106 106 PHE CB C 39.509 0.050 1 1103 106 106 PHE CD1 C 131.746 0.032 3 1104 106 106 PHE CD2 C 131.746 0.032 3 1105 106 106 PHE CE1 C 132.542 0.021 3 1106 106 106 PHE CE2 C 132.542 0.021 3 1107 106 106 PHE N N 116.013 0.046 1 1108 107 107 ASP H H 7.603 0.007 1 1109 107 107 ASP HA H 5.228 0.006 1 1110 107 107 ASP HB2 H 2.455 0.013 1 1111 107 107 ASP HB3 H 2.827 0.000 1 1112 107 107 ASP CA C 51.270 0.000 1 1113 107 107 ASP CB C 42.015 0.158 1 1114 107 107 ASP N N 118.172 0.062 1 1115 108 108 PRO HA H 4.334 0.008 1 1116 108 108 PRO HB2 H 2.208 0.004 1 1117 108 108 PRO HB3 H 1.927 0.005 1 1118 108 108 PRO HG2 H 1.955 0.004 1 1119 108 108 PRO HG3 H 1.955 0.004 1 1120 108 108 PRO HD2 H 3.839 0.006 1 1121 108 108 PRO HD3 H 3.256 0.008 1 1122 108 108 PRO C C 178.742 0.000 1 1123 108 108 PRO CA C 65.139 0.072 1 1124 108 108 PRO CB C 31.267 0.140 1 1125 108 108 PRO CG C 27.519 0.011 1 1126 108 108 PRO CD C 50.866 0.054 1 1127 109 109 GLU H H 8.582 0.010 1 1128 109 109 GLU HA H 4.157 0.006 1 1129 109 109 GLU HB2 H 1.929 0.005 1 1130 109 109 GLU HB3 H 1.929 0.005 1 1131 109 109 GLU HG2 H 2.055 0.002 1 1132 109 109 GLU HG3 H 2.201 0.006 1 1133 109 109 GLU C C 177.630 0.000 1 1134 109 109 GLU CA C 57.077 0.054 1 1135 109 109 GLU CB C 29.688 0.187 1 1136 109 109 GLU CG C 37.121 0.046 1 1137 109 109 GLU N N 115.891 0.051 1 1138 110 110 GLY H H 7.976 0.007 1 1139 110 110 GLY HA2 H 3.733 0.006 1 1140 110 110 GLY HA3 H 3.734 0.006 1 1141 110 110 GLY C C 176.275 0.000 1 1142 110 110 GLY CA C 47.435 0.043 1 1143 110 110 GLY N N 109.706 0.123 1 1144 111 111 LYS H H 9.339 0.021 1 1145 111 111 LYS HA H 4.002 0.013 1 1146 111 111 LYS HB2 H 1.945 0.008 1 1147 111 111 LYS HB3 H 1.945 0.008 1 1148 111 111 LYS HG2 H 1.787 0.009 1 1149 111 111 LYS HG3 H 1.787 0.009 1 1150 111 111 LYS HD2 H 1.574 0.011 1 1151 111 111 LYS HD3 H 1.574 0.011 1 1152 111 111 LYS HE2 H 2.861 0.005 1 1153 111 111 LYS HE3 H 2.861 0.005 1 1154 111 111 LYS C C 179.176 0.000 1 1155 111 111 LYS CA C 58.018 0.088 1 1156 111 111 LYS CB C 32.766 0.034 1 1157 111 111 LYS CG C 25.977 0.000 1 1158 111 111 LYS CD C 28.555 0.001 1 1159 111 111 LYS CE C 41.785 0.000 1 1160 111 111 LYS N N 121.866 0.055 1 1161 112 112 GLY H H 10.057 0.023 1 1162 112 112 GLY HA2 H 2.769 0.011 1 1163 112 112 GLY HA3 H 3.746 0.012 1 1164 112 112 GLY C C 171.775 0.000 1 1165 112 112 GLY CA C 45.290 0.066 1 1166 112 112 GLY N N 108.076 0.035 1 1167 113 113 VAL H H 6.812 0.007 1 1168 113 113 VAL HA H 5.087 0.008 1 1169 113 113 VAL HB H 1.570 0.009 1 1170 113 113 VAL HG1 H 0.608 0.003 1 1171 113 113 VAL HG2 H 0.463 0.004 1 1172 113 113 VAL C C 174.727 0.000 1 1173 113 113 VAL CA C 57.619 0.049 1 1174 113 113 VAL CB C 36.636 0.226 1 1175 113 113 VAL CG1 C 21.575 0.026 1 1176 113 113 VAL CG2 C 18.137 0.040 1 1177 113 113 VAL N N 108.457 0.148 1 1178 114 114 LEU H H 8.287 0.007 1 1179 114 114 LEU HA H 4.784 0.005 1 1180 114 114 LEU HB2 H 1.574 0.008 1 1181 114 114 LEU HD1 H 0.812 0.008 1 1182 114 114 LEU HD2 H 1.117 0.007 1 1183 114 114 LEU C C 176.071 0.000 1 1184 114 114 LEU CA C 52.988 0.072 1 1185 114 114 LEU CB C 48.267 0.080 1 1186 114 114 LEU CD1 C 25.014 0.019 1 1187 114 114 LEU CD2 C 24.784 0.054 1 1188 114 114 LEU N N 118.869 0.041 1 1189 115 115 LYS H H 9.047 0.006 1 1190 115 115 LYS HA H 4.502 0.006 1 1191 115 115 LYS HB2 H 2.005 0.016 1 1192 115 115 LYS HB3 H 1.857 0.002 1 1193 115 115 LYS HG2 H 1.620 0.004 1 1194 115 115 LYS HG3 H 1.521 0.011 1 1195 115 115 LYS HD2 H 1.661 0.002 1 1196 115 115 LYS HD3 H 1.661 0.002 1 1197 115 115 LYS HE2 H 2.998 0.031 1 1198 115 115 LYS HE3 H 2.998 0.031 1 1199 115 115 LYS C C 178.677 0.000 1 1200 115 115 LYS CA C 57.072 0.059 1 1201 115 115 LYS CB C 31.936 0.156 1 1202 115 115 LYS CG C 25.357 0.047 1 1203 115 115 LYS CD C 28.727 0.008 1 1204 115 115 LYS CE C 41.916 0.000 1 1205 115 115 LYS N N 123.319 0.057 1 1206 116 116 ALA H H 9.207 0.006 1 1207 116 116 ALA HA H 3.884 0.005 1 1208 116 116 ALA HB H 1.119 0.002 1 1209 116 116 ALA C C 179.362 0.000 1 1210 116 116 ALA CA C 56.173 0.036 1 1211 116 116 ALA CB C 17.833 0.039 1 1212 116 116 ALA N N 128.634 0.122 1 1213 117 117 ASP H H 8.900 0.005 1 1214 117 117 ASP HA H 4.293 0.009 1 1215 117 117 ASP HB2 H 2.660 0.004 1 1216 117 117 ASP HB3 H 2.504 0.007 1 1217 117 117 ASP C C 178.517 0.000 1 1218 117 117 ASP CA C 57.334 0.053 1 1219 117 117 ASP CB C 39.632 0.057 1 1220 117 117 ASP N N 116.479 0.053 1 1221 118 118 TYR H H 7.173 0.006 1 1222 118 118 TYR HA H 4.500 0.015 1 1223 118 118 TYR HB2 H 3.251 0.016 1 1224 118 118 TYR HB3 H 3.251 0.017 1 1225 118 118 TYR HD1 H 7.100 0.019 3 1226 118 118 TYR HD2 H 7.100 0.019 3 1227 118 118 TYR HE1 H 6.868 0.010 3 1228 118 118 TYR HE2 H 6.868 0.010 3 1229 118 118 TYR C C 177.346 0.000 1 1230 118 118 TYR CA C 59.662 0.046 1 1231 118 118 TYR CB C 38.417 0.003 1 1232 118 118 TYR CD1 C 132.990 0.124 3 1233 118 118 TYR CD2 C 132.990 0.124 3 1234 118 118 TYR CE1 C 118.813 0.069 3 1235 118 118 TYR CE2 C 118.813 0.069 3 1236 118 118 TYR N N 122.835 0.055 1 1237 119 119 VAL H H 8.086 0.006 1 1238 119 119 VAL HA H 3.242 0.010 1 1239 119 119 VAL HB H 2.291 0.005 1 1240 119 119 VAL HG1 H 0.964 0.008 1 1241 119 119 VAL HG2 H 0.726 0.009 1 1242 119 119 VAL C C 177.167 0.000 1 1243 119 119 VAL CA C 66.605 0.081 1 1244 119 119 VAL CB C 31.540 0.032 1 1245 119 119 VAL CG1 C 24.941 0.035 1 1246 119 119 VAL CG2 C 21.630 0.018 1 1247 119 119 VAL N N 119.974 0.106 1 1248 120 120 ARG H H 8.683 0.005 1 1249 120 120 ARG HA H 3.648 0.008 1 1250 120 120 ARG HB2 H 1.988 0.014 1 1251 120 120 ARG HB3 H 1.928 0.000 1 1252 120 120 ARG HG2 H 1.802 0.003 1 1253 120 120 ARG HG3 H 1.802 0.003 1 1254 120 120 ARG C C 178.474 0.000 1 1255 120 120 ARG CA C 60.268 0.093 1 1256 120 120 ARG CB C 29.800 0.173 1 1257 120 120 ARG CG C 26.106 0.000 1 1258 120 120 ARG N N 119.129 0.042 1 1259 121 121 GLU H H 7.803 0.006 1 1260 121 121 GLU HA H 3.761 0.007 1 1261 121 121 GLU HB2 H 2.038 0.006 1 1262 121 121 GLU HB3 H 2.038 0.006 1 1263 121 121 GLU HG2 H 2.119 0.003 1 1264 121 121 GLU HG3 H 1.988 0.001 1 1265 121 121 GLU C C 179.168 0.000 1 1266 121 121 GLU CA C 59.910 0.032 1 1267 121 121 GLU CB C 29.220 0.053 1 1268 121 121 GLU CG C 35.871 0.012 1 1269 121 121 GLU N N 120.944 0.074 1 1270 122 122 MET H H 8.360 0.005 1 1271 122 122 MET HA H 3.683 0.008 1 1272 122 122 MET HB2 H 1.580 0.010 1 1273 122 122 MET HB3 H 1.363 0.007 1 1274 122 122 MET HG2 H 1.924 0.009 1 1275 122 122 MET HE H 0.918 0.002 1 1276 122 122 MET C C 177.254 0.000 1 1277 122 122 MET CA C 59.226 0.087 1 1278 122 122 MET CB C 32.869 0.221 1 1279 122 122 MET CG C 30.923 0.062 1 1280 122 122 MET CE C 15.593 0.059 1 1281 122 122 MET N N 120.441 0.060 1 1282 123 123 LEU H H 7.962 0.008 1 1283 123 123 LEU HA H 3.560 0.007 1 1284 123 123 LEU HB2 H 1.590 0.003 1 1285 123 123 LEU HB3 H 1.439 0.004 1 1286 123 123 LEU HG H 0.458 0.010 1 1287 123 123 LEU HD1 H 0.190 0.007 1 1288 123 123 LEU HD2 H -0.048 0.007 1 1289 123 123 LEU C C 179.326 0.000 1 1290 123 123 LEU CA C 57.582 0.059 1 1291 123 123 LEU CB C 41.664 0.000 1 1292 123 123 LEU CD1 C 27.024 0.051 1 1293 123 123 LEU CD2 C 22.613 0.029 1 1294 123 123 LEU N N 112.400 0.034 1 1295 124 124 THR H H 7.432 0.010 1 1296 124 124 THR HA H 4.742 0.019 1 1297 124 124 THR HB H 4.299 0.006 1 1298 124 124 THR HG2 H 1.177 0.009 1 1299 124 124 THR C C 176.300 0.000 1 1300 124 124 THR CA C 62.561 0.147 1 1301 124 124 THR CB C 71.352 0.060 1 1302 124 124 THR CG2 C 21.907 0.041 1 1303 124 124 THR N N 103.756 0.076 1 1304 125 125 THR H H 7.154 0.007 1 1305 125 125 THR HA H 4.551 0.008 1 1306 125 125 THR HB H 4.269 0.011 1 1307 125 125 THR HG2 H 1.201 0.005 1 1308 125 125 THR C C 174.329 0.000 1 1309 125 125 THR CA C 62.311 0.096 1 1310 125 125 THR CB C 71.789 0.081 1 1311 125 125 THR CG2 C 21.019 0.024 1 1312 125 125 THR N N 107.656 0.058 1 1313 126 126 GLN H H 7.042 0.005 1 1314 126 126 GLN HA H 4.569 0.007 1 1315 126 126 GLN HB2 H 1.866 0.010 1 1316 126 126 GLN HB3 H 2.246 0.016 1 1317 126 126 GLN HG2 H 2.247 0.014 1 1318 126 126 GLN HG3 H 2.221 0.012 1 1319 126 126 GLN HE21 H 7.207 0.005 1 1320 126 126 GLN HE22 H 6.578 0.006 1 1321 126 126 GLN C C 173.437 0.000 1 1322 126 126 GLN CA C 54.143 0.054 1 1323 126 126 GLN CB C 33.061 0.167 1 1324 126 126 GLN CG C 33.731 0.024 1 1325 126 126 GLN N N 115.882 3.826 1 1326 127 127 ALA H H 8.732 0.014 1 1327 127 127 ALA HA H 3.825 0.005 1 1328 127 127 ALA HB H 1.335 0.002 1 1329 127 127 ALA C C 177.634 0.000 1 1330 127 127 ALA CA C 53.532 0.091 1 1331 127 127 ALA CB C 17.521 0.210 1 1332 127 127 ALA N N 121.803 0.135 1 1333 128 128 GLU H H 9.029 0.004 1 1334 128 128 GLU HA H 4.446 0.008 1 1335 128 128 GLU HB2 H 1.870 0.012 1 1336 128 128 GLU HB3 H 1.749 0.009 1 1337 128 128 GLU HG2 H 2.148 0.020 1 1338 128 128 GLU HG3 H 2.128 0.011 1 1339 128 128 GLU C C 175.801 0.000 1 1340 128 128 GLU CA C 55.120 0.064 1 1341 128 128 GLU CB C 26.571 0.134 1 1342 128 128 GLU CG C 36.157 0.039 1 1343 128 128 GLU N N 128.166 0.034 1 1344 129 129 ARG H H 7.169 0.006 1 1345 129 129 ARG HA H 3.915 0.006 1 1346 129 129 ARG HB2 H 1.436 0.004 1 1347 129 129 ARG HB3 H 1.436 0.004 1 1348 129 129 ARG HG2 H 1.355 0.009 1 1349 129 129 ARG HG3 H 1.355 0.009 1 1350 129 129 ARG HD2 H 3.027 0.006 1 1351 129 129 ARG HD3 H 3.027 0.006 1 1352 129 129 ARG C C 177.519 0.000 1 1353 129 129 ARG CA C 57.425 0.076 1 1354 129 129 ARG CB C 30.976 0.192 1 1355 129 129 ARG CD C 42.742 0.000 1 1356 129 129 ARG N N 118.274 0.090 1 1357 130 130 PHE H H 9.116 0.005 1 1358 130 130 PHE HA H 4.734 0.005 1 1359 130 130 PHE HB2 H 3.108 0.004 1 1360 130 130 PHE HB3 H 2.583 0.012 1 1361 130 130 PHE HD1 H 7.060 0.026 3 1362 130 130 PHE HD2 H 7.060 0.026 3 1363 130 130 PHE HE1 H 6.723 0.000 3 1364 130 130 PHE HE2 H 6.723 0.000 3 1365 130 130 PHE C C 176.729 0.000 1 1366 130 130 PHE CA C 55.343 0.088 1 1367 130 130 PHE CB C 38.779 0.034 1 1368 130 130 PHE N N 126.101 0.091 1 1369 131 131 SER H H 8.998 0.012 1 1370 131 131 SER HA H 4.474 0.008 1 1371 131 131 SER HB2 H 4.312 0.033 1 1372 131 131 SER HB3 H 3.934 0.004 1 1373 131 131 SER C C 175.353 0.000 1 1374 131 131 SER CA C 56.543 0.105 1 1375 131 131 SER CB C 65.367 0.112 1 1376 131 131 SER N N 117.230 0.046 1 1377 132 132 LYS H H 8.784 0.016 1 1378 132 132 LYS HA H 3.795 0.011 1 1379 132 132 LYS HB2 H 1.879 0.004 1 1380 132 132 LYS HB3 H 1.650 0.005 1 1381 132 132 LYS HG2 H 1.638 0.005 1 1382 132 132 LYS HG3 H 1.638 0.005 1 1383 132 132 LYS HD2 H 1.416 0.000 1 1384 132 132 LYS HD3 H 1.416 0.000 1 1385 132 132 LYS HE2 H 2.816 0.034 1 1386 132 132 LYS HE3 H 2.816 0.034 1 1387 132 132 LYS C C 178.145 0.000 1 1388 132 132 LYS CA C 60.136 0.053 1 1389 132 132 LYS CB C 31.918 0.026 1 1390 132 132 LYS CG C 26.750 0.000 1 1391 132 132 LYS CD C 28.728 0.009 1 1392 132 132 LYS N N 122.121 0.114 1 1393 133 133 GLU H H 8.496 0.012 1 1394 133 133 GLU HA H 3.953 0.006 1 1395 133 133 GLU HB2 H 1.774 0.004 1 1396 133 133 GLU HB3 H 1.939 0.002 1 1397 133 133 GLU HG2 H 2.149 0.001 1 1398 133 133 GLU HG3 H 2.297 0.010 1 1399 133 133 GLU C C 179.347 0.000 1 1400 133 133 GLU CA C 60.502 0.055 1 1401 133 133 GLU CB C 28.494 0.026 1 1402 133 133 GLU CG C 37.194 0.002 1 1403 133 133 GLU N N 117.282 0.060 1 1404 134 134 GLU H H 7.809 0.006 1 1405 134 134 GLU HA H 3.743 0.014 1 1406 134 134 GLU HB2 H 1.711 0.013 1 1407 134 134 GLU HB3 H 1.720 0.003 1 1408 134 134 GLU HG2 H 2.220 0.013 1 1409 134 134 GLU HG3 H 1.679 0.009 1 1410 134 134 GLU C C 180.091 0.000 1 1411 134 134 GLU CA C 59.719 0.048 1 1412 134 134 GLU CB C 30.676 0.193 1 1413 134 134 GLU CG C 38.507 0.056 1 1414 134 134 GLU N N 119.363 0.071 1 1415 135 135 VAL H H 8.040 0.004 1 1416 135 135 VAL HA H 3.692 0.014 1 1417 135 135 VAL HB H 2.104 0.009 1 1418 135 135 VAL HG1 H 1.043 0.007 1 1419 135 135 VAL HG2 H 0.786 0.003 1 1420 135 135 VAL C C 177.068 0.000 1 1421 135 135 VAL CA C 66.532 0.070 1 1422 135 135 VAL CB C 31.650 0.069 1 1423 135 135 VAL CG1 C 25.046 0.034 1 1424 135 135 VAL CG2 C 22.869 0.063 1 1425 135 135 VAL N N 119.915 0.047 1 1426 136 136 ASP H H 8.658 0.007 1 1427 136 136 ASP HA H 4.356 0.005 1 1428 136 136 ASP HB2 H 2.558 0.003 1 1429 136 136 ASP HB3 H 2.773 0.003 1 1430 136 136 ASP C C 180.364 0.000 1 1431 136 136 ASP CA C 57.819 0.063 1 1432 136 136 ASP CB C 39.290 0.042 1 1433 136 136 ASP N N 122.516 0.095 1 1434 137 137 GLN H H 8.230 0.006 1 1435 137 137 GLN HA H 3.967 0.004 1 1436 137 137 GLN HB2 H 2.008 0.008 1 1437 137 137 GLN HB3 H 2.008 0.008 1 1438 137 137 GLN HG2 H 2.293 0.004 1 1439 137 137 GLN HG3 H 2.469 0.006 1 1440 137 137 GLN HE21 H 7.329 0.006 1 1441 137 137 GLN HE22 H 6.663 0.005 1 1442 137 137 GLN C C 179.204 0.000 1 1443 137 137 GLN CA C 58.895 0.024 1 1444 137 137 GLN CB C 28.078 0.100 1 1445 137 137 GLN CG C 34.063 0.000 1 1446 137 137 GLN N N 118.664 3.047 1 1447 137 137 GLN NE2 N 111.068 0.091 1 1448 138 138 MET H H 7.970 0.007 1 1449 138 138 MET HA H 4.105 0.001 1 1450 138 138 MET HB2 H 2.067 0.010 1 1451 138 138 MET HB3 H 1.959 0.000 1 1452 138 138 MET HG2 H 2.529 0.012 1 1453 138 138 MET HG3 H 2.535 0.003 1 1454 138 138 MET HE H 1.332 0.004 1 1455 138 138 MET C C 178.166 0.000 1 1456 138 138 MET CA C 60.162 0.013 1 1457 138 138 MET CB C 31.949 0.078 1 1458 138 138 MET CG C 32.909 0.025 1 1459 138 138 MET CE C 18.094 0.017 1 1460 138 138 MET N N 122.868 0.041 1 1461 139 139 PHE H H 8.501 0.008 1 1462 139 139 PHE HA H 4.735 0.009 1 1463 139 139 PHE HB2 H 3.189 0.002 1 1464 139 139 PHE HB3 H 2.968 0.007 1 1465 139 139 PHE HD1 H 7.476 0.002 3 1466 139 139 PHE HD2 H 7.476 0.002 3 1467 139 139 PHE HE1 H 7.553 0.000 3 1468 139 139 PHE HE2 H 7.553 0.000 3 1469 139 139 PHE C C 177.661 0.000 1 1470 139 139 PHE CA C 59.026 0.109 1 1471 139 139 PHE CB C 36.079 3.749 1 1472 139 139 PHE CD1 C 130.695 0.000 3 1473 139 139 PHE CD2 C 130.695 0.000 3 1474 139 139 PHE N N 117.290 0.060 1 1475 140 140 ALA H H 7.676 0.004 1 1476 140 140 ALA HA H 4.157 0.009 1 1477 140 140 ALA HB H 1.388 0.003 1 1478 140 140 ALA C C 179.069 0.000 1 1479 140 140 ALA CA C 54.633 0.000 1 1480 140 140 ALA CB C 18.017 0.057 1 1481 140 140 ALA N N 121.691 0.056 1 1482 141 141 ALA H H 7.155 0.004 1 1483 141 141 ALA HA H 3.971 0.009 1 1484 141 141 ALA HB H 1.032 0.009 1 1485 141 141 ALA C C 177.195 0.000 1 1486 141 141 ALA CA C 53.789 0.052 1 1487 141 141 ALA CB C 18.487 0.082 1 1488 141 141 ALA N N 120.183 0.114 1 1489 142 142 PHE H H 8.181 0.010 1 1490 142 142 PHE HA H 4.768 0.009 1 1491 142 142 PHE HB2 H 2.900 0.001 1 1492 142 142 PHE HD1 H 7.040 0.021 3 1493 142 142 PHE HD2 H 7.040 0.021 3 1494 142 142 PHE CA C 54.337 0.056 1 1495 142 142 PHE CB C 38.563 0.000 1 1496 142 142 PHE N N 117.631 0.103 1 1497 143 143 PRO HA H 4.327 0.003 1 1498 143 143 PRO HB2 H 1.757 0.007 1 1499 143 143 PRO HB3 H 1.831 0.000 1 1500 143 143 PRO HG2 H 1.840 0.005 1 1501 143 143 PRO HG3 H 1.918 0.003 1 1502 143 143 PRO HD2 H 3.412 0.008 1 1503 143 143 PRO HD3 H 3.182 0.007 1 1504 143 143 PRO CA C 64.805 0.000 1 1505 143 143 PRO CB C 32.148 0.000 1 1506 143 143 PRO CG C 27.690 0.044 1 1507 143 143 PRO CD C 49.752 0.000 1 1508 144 144 PRO HA H 4.538 0.005 1 1509 144 144 PRO HB2 H 1.749 0.016 1 1510 144 144 PRO HB3 H 1.603 0.005 1 1511 144 144 PRO HG2 H 1.290 0.001 1 1512 144 144 PRO HG3 H 1.290 0.001 1 1513 144 144 PRO HD2 H 3.526 0.013 1 1514 144 144 PRO HD3 H 3.526 0.013 1 1515 144 144 PRO C C 176.077 0.000 1 1516 144 144 PRO CA C 61.821 0.028 1 1517 144 144 PRO CB C 32.227 0.189 1 1518 144 144 PRO CG C 27.148 0.000 1 1519 144 144 PRO CD C 50.041 0.000 1 1520 145 145 ASP H H 8.614 0.005 1 1521 145 145 ASP HA H 4.543 0.006 1 1522 145 145 ASP HB2 H 3.322 0.009 1 1523 145 145 ASP HB3 H 2.753 0.002 1 1524 145 145 ASP C C 178.763 0.000 1 1525 145 145 ASP CA C 52.921 0.074 1 1526 145 145 ASP CB C 41.233 0.054 1 1527 145 145 ASP N N 120.075 0.066 1 1528 146 146 VAL H H 8.072 0.006 1 1529 146 146 VAL HA H 3.935 0.007 1 1530 146 146 VAL HB H 2.184 0.003 1 1531 146 146 VAL HG1 H 0.938 0.004 1 1532 146 146 VAL HG2 H 0.938 0.005 1 1533 146 146 VAL C C 176.976 0.000 1 1534 146 146 VAL CA C 64.544 0.076 1 1535 146 146 VAL CB C 31.434 0.051 1 1536 146 146 VAL CG1 C 20.629 0.058 1 1537 146 146 VAL CG2 C 20.610 0.037 1 1538 146 146 VAL N N 115.486 0.033 1 1539 147 147 THR H H 7.938 0.010 1 1540 147 147 THR HA H 4.338 0.012 1 1541 147 147 THR HB H 4.325 0.016 1 1542 147 147 THR HG2 H 1.092 0.009 1 1543 147 147 THR C C 174.832 0.000 1 1544 147 147 THR CA C 61.347 0.097 1 1545 147 147 THR CB C 69.107 0.066 1 1546 147 147 THR CG2 C 22.784 0.043 1 1547 147 147 THR N N 112.102 0.040 1 1548 148 148 GLY H H 8.235 0.005 1 1549 148 148 GLY HA2 H 4.171 0.008 1 1550 148 148 GLY HA3 H 3.571 0.003 1 1551 148 148 GLY C C 174.187 0.000 1 1552 148 148 GLY CA C 45.491 0.044 1 1553 148 148 GLY N N 109.381 0.042 1 1554 149 149 ASN H H 8.318 0.004 1 1555 149 149 ASN HA H 5.063 0.009 1 1556 149 149 ASN HB2 H 2.946 0.013 1 1557 149 149 ASN HB3 H 2.946 0.012 1 1558 149 149 ASN HD21 H 7.891 0.004 1 1559 149 149 ASN HD22 H 6.545 0.008 1 1560 149 149 ASN C C 173.952 0.000 1 1561 149 149 ASN CA C 52.770 0.070 1 1562 149 149 ASN CB C 40.399 0.088 1 1563 149 149 ASN N N 120.262 0.043 1 1564 149 149 ASN ND2 N 114.435 0.097 1 1565 150 150 LEU H H 9.526 0.006 1 1566 150 150 LEU HA H 4.576 0.017 1 1567 150 150 LEU HB2 H 1.888 0.010 1 1568 150 150 LEU HB3 H 1.118 0.009 1 1569 150 150 LEU HD1 H 0.849 0.004 1 1570 150 150 LEU C C 175.071 0.000 1 1571 150 150 LEU CA C 53.533 0.050 1 1572 150 150 LEU CB C 45.073 0.290 1 1573 150 150 LEU CD1 C 24.457 0.050 1 1574 150 150 LEU N N 123.154 0.044 1 1575 151 151 ASP H H 8.562 0.011 1 1576 151 151 ASP HA H 4.639 0.024 1 1577 151 151 ASP HB2 H 2.838 0.008 1 1578 151 151 ASP HB3 H 2.477 0.006 1 1579 151 151 ASP C C 176.915 0.000 1 1580 151 151 ASP CA C 52.970 0.065 1 1581 151 151 ASP CB C 39.531 0.072 1 1582 151 151 ASP N N 125.817 0.056 1 1583 152 152 TYR H H 7.075 0.011 1 1584 152 152 TYR HA H 3.950 0.004 1 1585 152 152 TYR HB2 H 1.597 0.040 1 1586 152 152 TYR HB3 H 1.544 0.014 1 1587 152 152 TYR HD1 H 6.256 0.024 3 1588 152 152 TYR HD2 H 6.256 0.024 3 1589 152 152 TYR HE1 H 6.451 0.011 3 1590 152 152 TYR HE2 H 6.451 0.011 3 1591 152 152 TYR C C 175.960 0.000 1 1592 152 152 TYR CA C 58.049 0.075 1 1593 152 152 TYR CB C 36.451 0.125 1 1594 152 152 TYR CD1 C 133.120 0.189 3 1595 152 152 TYR CD2 C 133.120 0.189 3 1596 152 152 TYR CE1 C 117.922 0.184 3 1597 152 152 TYR CE2 C 117.922 0.184 3 1598 152 152 TYR N N 123.912 0.031 1 1599 153 153 LYS H H 7.426 0.007 1 1600 153 153 LYS HA H 3.673 0.007 1 1601 153 153 LYS HB2 H 1.689 0.009 1 1602 153 153 LYS HB3 H 1.593 0.014 1 1603 153 153 LYS HG2 H 0.993 0.006 1 1604 153 153 LYS HG3 H 0.993 0.006 1 1605 153 153 LYS HD2 H 1.591 0.004 1 1606 153 153 LYS HD3 H 1.591 0.004 1 1607 153 153 LYS HE2 H 3.109 0.000 1 1608 153 153 LYS HE3 H 3.109 0.000 1 1609 153 153 LYS C C 179.588 0.000 1 1610 153 153 LYS CA C 60.194 0.042 1 1611 153 153 LYS CB C 30.487 0.181 1 1612 153 153 LYS CG C 25.672 0.000 1 1613 153 153 LYS CD C 26.643 0.018 1 1614 153 153 LYS N N 126.846 0.059 1 1615 154 154 ASN H H 7.865 0.009 1 1616 154 154 ASN HA H 4.222 0.009 1 1617 154 154 ASN HB2 H 2.455 0.010 1 1618 154 154 ASN HB3 H 2.455 0.010 1 1619 154 154 ASN HD21 H 6.972 0.008 1 1620 154 154 ASN HD22 H 8.249 0.003 1 1621 154 154 ASN C C 176.063 0.000 1 1622 154 154 ASN CA C 56.323 0.130 1 1623 154 154 ASN CB C 39.137 0.065 1 1624 154 154 ASN N N 120.167 0.047 1 1625 154 154 ASN ND2 N 115.717 0.075 1 1626 155 155 LEU H H 6.799 0.007 1 1627 155 155 LEU HA H 3.446 0.008 1 1628 155 155 LEU HB2 H 1.185 0.008 1 1629 155 155 LEU HB3 H 1.227 0.002 1 1630 155 155 LEU HG H 0.907 0.000 1 1631 155 155 LEU HD1 H 0.171 0.006 1 1632 155 155 LEU HD2 H 0.349 0.005 1 1633 155 155 LEU C C 177.829 0.000 1 1634 155 155 LEU CA C 59.287 0.060 1 1635 155 155 LEU CB C 41.898 0.244 1 1636 155 155 LEU CG C 27.148 0.000 1 1637 155 155 LEU CD1 C 26.695 0.040 1 1638 155 155 LEU CD2 C 25.427 0.035 1 1639 155 155 LEU N N 119.427 0.037 1 1640 156 156 VAL H H 8.060 0.009 1 1641 156 156 VAL HA H 3.197 0.011 1 1642 156 156 VAL HB H 2.112 0.007 1 1643 156 156 VAL HG1 H 1.040 0.013 1 1644 156 156 VAL HG2 H 1.040 0.013 1 1645 156 156 VAL C C 178.169 0.000 1 1646 156 156 VAL CA C 66.989 0.082 1 1647 156 156 VAL CB C 31.104 0.017 1 1648 156 156 VAL CG1 C 24.221 0.034 1 1649 156 156 VAL CG2 C 24.221 0.034 1 1650 156 156 VAL N N 117.377 0.084 1 1651 157 157 HIS H H 8.020 0.006 1 1652 157 157 HIS HA H 4.069 0.009 1 1653 157 157 HIS HB2 H 3.372 0.008 1 1654 157 157 HIS HB3 H 3.117 0.012 1 1655 157 157 HIS HD2 H 6.169 0.033 1 1656 157 157 HIS HE1 H 8.005 0.000 1 1657 157 157 HIS C C 176.996 0.000 1 1658 157 157 HIS CA C 60.284 0.099 1 1659 157 157 HIS CB C 28.462 0.083 1 1660 157 157 HIS N N 121.121 0.041 1 1661 158 158 ILE H H 8.178 0.006 1 1662 158 158 ILE HA H 3.610 0.007 1 1663 158 158 ILE HB H 1.941 0.005 1 1664 158 158 ILE HG12 H 1.220 0.004 1 1665 158 158 ILE HG13 H 1.220 0.004 1 1666 158 158 ILE HG2 H 0.833 0.014 1 1667 158 158 ILE HD1 H 0.917 0.001 1 1668 158 158 ILE C C 179.108 0.000 1 1669 158 158 ILE CA C 64.649 0.074 1 1670 158 158 ILE CB C 37.145 0.153 1 1671 158 158 ILE CG1 C 29.344 0.000 1 1672 158 158 ILE CG2 C 17.934 0.048 1 1673 158 158 ILE CD1 C 13.300 0.049 1 1674 158 158 ILE N N 120.260 0.079 1 1675 159 159 ILE H H 7.974 0.003 1 1676 159 159 ILE HA H 3.556 0.007 1 1677 159 159 ILE HB H 1.739 0.009 1 1678 159 159 ILE HG12 H 0.489 0.015 1 1679 159 159 ILE HG13 H 0.690 0.003 1 1680 159 159 ILE HG2 H 0.505 0.006 1 1681 159 159 ILE HD1 H 0.516 0.005 1 1682 159 159 ILE C C 177.086 0.000 1 1683 159 159 ILE CA C 65.327 0.000 1 1684 159 159 ILE CB C 37.482 0.148 1 1685 159 159 ILE CG1 C 27.463 0.072 1 1686 159 159 ILE CG2 C 17.089 0.066 1 1687 159 159 ILE CD1 C 14.163 0.034 1 1688 159 159 ILE N N 115.410 0.076 1 1689 160 160 THR H H 7.434 0.012 1 1690 160 160 THR HA H 4.196 0.011 1 1691 160 160 THR HB H 4.126 0.005 1 1692 160 160 THR HG2 H 1.091 0.009 1 1693 160 160 THR C C 175.888 0.000 1 1694 160 160 THR CA C 63.065 0.165 1 1695 160 160 THR CB C 70.573 0.049 1 1696 160 160 THR CG2 C 23.038 0.044 1 1697 160 160 THR N N 106.299 0.138 1 1698 161 161 HIS H H 8.135 0.008 1 1699 161 161 HIS HA H 4.499 0.002 1 1700 161 161 HIS HB2 H 3.070 0.001 1 1701 161 161 HIS HB3 H 3.070 0.001 1 1702 161 161 HIS HD2 H 7.116 0.000 1 1703 161 161 HIS C C 175.421 0.000 1 1704 161 161 HIS CA C 57.027 0.096 1 1705 161 161 HIS CB C 28.954 0.053 1 1706 161 161 HIS N N 119.484 0.076 1 1707 162 162 GLY H H 8.340 0.005 1 1708 162 162 GLY HA2 H 4.030 0.006 1 1709 162 162 GLY HA3 H 3.864 0.009 1 1710 162 162 GLY C C 173.345 0.000 1 1711 162 162 GLY CA C 45.345 0.098 1 1712 162 162 GLY N N 110.520 0.037 1 1713 163 163 GLU H H 8.455 0.005 1 1714 163 163 GLU HA H 4.295 0.016 1 1715 163 163 GLU HB2 H 2.024 0.014 1 1716 163 163 GLU HB3 H 1.898 0.006 1 1717 163 163 GLU HG2 H 2.211 0.019 1 1718 163 163 GLU HG3 H 2.238 0.009 1 1719 163 163 GLU C C 176.606 0.000 1 1720 163 163 GLU CA C 56.517 0.050 1 1721 163 163 GLU CB C 30.390 0.138 1 1722 163 163 GLU CG C 36.789 0.000 1 1723 163 163 GLU N N 118.509 0.076 1 1724 164 164 GLU H H 8.467 0.011 1 1725 164 164 GLU HA H 4.231 0.002 1 1726 164 164 GLU HB2 H 1.911 0.006 1 1727 164 164 GLU HB3 H 2.008 0.011 1 1728 164 164 GLU HG2 H 2.208 0.011 1 1729 164 164 GLU HG3 H 2.222 0.015 1 1730 164 164 GLU C C 176.304 0.000 1 1731 164 164 GLU CA C 56.616 0.098 1 1732 164 164 GLU CB C 29.969 0.038 1 1733 164 164 GLU CG C 36.602 0.000 1 1734 164 164 GLU N N 122.050 0.051 1 1735 165 165 LYS H H 8.246 0.006 1 1736 165 165 LYS HA H 4.241 0.016 1 1737 165 165 LYS HB2 H 1.613 0.015 1 1738 165 165 LYS HB3 H 1.748 0.006 1 1739 165 165 LYS HG2 H 1.311 0.005 1 1740 165 165 LYS HG3 H 1.311 0.005 1 1741 165 165 LYS HD2 H 1.558 0.003 1 1742 165 165 LYS HD3 H 1.558 0.003 1 1743 165 165 LYS HE2 H 2.867 0.008 1 1744 165 165 LYS HE3 H 2.867 0.008 1 1745 165 165 LYS C C 175.353 0.000 1 1746 165 165 LYS CA C 56.246 0.013 1 1747 165 165 LYS CB C 33.020 0.039 1 1748 165 165 LYS CG C 24.699 0.027 1 1749 165 165 LYS CD C 28.932 0.020 1 1750 165 165 LYS N N 122.420 0.047 1 1751 166 166 ASP H H 7.920 0.005 1 1752 166 166 ASP HA H 4.260 0.002 1 1753 166 166 ASP HB2 H 2.453 0.006 1 1754 166 166 ASP HB3 H 2.453 0.006 1 1755 166 166 ASP CA C 56.026 0.026 1 1756 166 166 ASP CB C 41.990 0.014 1 1757 166 166 ASP N N 127.040 0.068 1 stop_ save_ save_HCassignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $N $NC_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'heavy chain' _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 1 806 1 GLU H H 8.306 0.010 1 2 806 1 GLU HA H 4.064 0.008 1 3 806 1 GLU HB2 H 1.891 0.009 1 4 806 1 GLU HB3 H 1.891 0.009 1 5 806 1 GLU HG2 H 2.125 0.007 1 6 806 1 GLU HG3 H 2.125 0.007 1 7 806 1 GLU C C 179.124 0.000 1 8 806 1 GLU CA C 59.208 0.106 1 9 806 1 GLU CB C 29.118 0.023 1 10 806 1 GLU CG C 36.522 0.022 1 11 806 1 GLU N N 122.514 0.093 1 12 807 2 ARG H H 8.223 0.005 1 13 807 2 ARG HA H 3.765 0.005 1 14 807 2 ARG HB2 H 1.703 0.002 1 15 807 2 ARG HB3 H 1.703 0.002 1 16 807 2 ARG HG2 H 1.494 0.001 1 17 807 2 ARG HG3 H 1.494 0.001 1 18 807 2 ARG HD2 H 2.727 0.004 1 19 807 2 ARG HD3 H 3.079 0.002 1 20 807 2 ARG HE H 7.827 0.008 1 21 807 2 ARG C C 177.355 0.000 1 22 807 2 ARG CA C 59.719 0.069 1 23 807 2 ARG CB C 29.574 0.114 1 24 807 2 ARG CG C 26.633 0.023 1 25 807 2 ARG CD C 43.248 0.006 1 26 807 2 ARG N N 121.009 0.086 1 27 807 2 ARG NE N 87.94 0.085 1 28 808 3 ARG H H 7.920 0.007 1 29 808 3 ARG HA H 3.844 0.009 1 30 808 3 ARG HB2 H 1.810 0.005 1 31 808 3 ARG HB3 H 1.810 0.005 1 32 808 3 ARG HG2 H 1.634 0.001 1 33 808 3 ARG HG3 H 1.634 0.001 1 34 808 3 ARG HD2 H 3.123 0.010 1 35 808 3 ARG HD3 H 3.123 0.010 1 36 808 3 ARG C C 177.778 0.000 1 37 808 3 ARG CA C 59.784 0.048 1 38 808 3 ARG CB C 29.364 0.087 1 39 808 3 ARG CG C 27.484 0.000 1 40 808 3 ARG CD C 42.945 0.000 1 41 808 3 ARG N N 121.007 0.054 1 42 809 4 ASP H H 8.413 0.004 1 43 809 4 ASP HA H 4.231 0.004 1 44 809 4 ASP HB2 H 2.540 0.013 1 45 809 4 ASP HB3 H 2.540 0.013 1 46 809 4 ASP C C 179.407 0.000 1 47 809 4 ASP CA C 57.528 0.140 1 48 809 4 ASP CB C 39.718 0.084 1 49 809 4 ASP N N 118.295 0.055 1 50 810 5 SER H H 7.849 0.009 1 51 810 5 SER HA H 4.071 0.010 1 52 810 5 SER HB2 H 3.906 0.015 1 53 810 5 SER HB3 H 3.753 0.023 1 54 810 5 SER C C 175.585 0.000 1 55 810 5 SER CA C 62.631 0.044 1 56 810 5 SER CB C 62.742 0.000 1 57 810 5 SER N N 116.708 0.056 1 58 811 6 LEU H H 8.125 0.005 1 59 811 6 LEU HA H 3.686 0.012 1 60 811 6 LEU HB2 H 1.373 0.007 1 61 811 6 LEU HB3 H 1.568 0.025 1 62 811 6 LEU HG H 1.360 0.000 1 63 811 6 LEU HD1 H 0.416 0.011 1 64 811 6 LEU HD2 H 0.439 0.008 1 65 811 6 LEU C C 178.324 0.000 1 66 811 6 LEU CA C 57.850 0.039 1 67 811 6 LEU CB C 41.221 0.300 1 68 811 6 LEU CG C 26.919 0.005 1 69 811 6 LEU CD1 C 25.864 0.013 1 70 811 6 LEU CD2 C 24.368 0.048 1 71 811 6 LEU N N 123.400 0.084 1 72 812 7 LEU H H 7.998 0.006 1 73 812 7 LEU HA H 4.158 0.006 1 74 812 7 LEU HB2 H 1.821 0.010 1 75 812 7 LEU HB3 H 1.821 0.010 1 76 812 7 LEU HG H 1.659 0.000 1 77 812 7 LEU HD1 H 0.937 0.006 1 78 812 7 LEU C C 180.124 0.000 1 79 812 7 LEU CA C 58.044 0.090 1 80 812 7 LEU CB C 41.446 0.114 1 81 812 7 LEU CG C 27.047 0.000 1 82 812 7 LEU CD1 C 24.767 0.018 1 83 812 7 LEU N N 118.909 0.050 1 84 813 8 VAL H H 7.203 0.010 1 85 813 8 VAL HA H 3.614 0.019 1 86 813 8 VAL HB H 2.179 0.003 1 87 813 8 VAL HG1 H 0.942 0.004 1 88 813 8 VAL HG2 H 0.712 0.005 1 89 813 8 VAL C C 179.834 0.000 1 90 813 8 VAL CA C 66.613 0.064 1 91 813 8 VAL CB C 31.978 0.181 1 92 813 8 VAL CG1 C 22.520 0.018 1 93 813 8 VAL CG2 C 21.922 0.051 1 94 813 8 VAL N N 119.226 0.077 1 95 814 9 ILE H H 7.654 0.005 1 96 814 9 ILE HA H 3.081 0.012 1 97 814 9 ILE HB H 1.505 0.020 1 98 814 9 ILE HG12 H 0.259 0.001 1 99 814 9 ILE HG2 H 0.264 0.004 1 100 814 9 ILE HD1 H -0.327 0.009 1 101 814 9 ILE C C 177.143 0.000 1 102 814 9 ILE CA C 67.270 0.088 1 103 814 9 ILE CB C 38.350 0.167 1 104 814 9 ILE CG2 C 17.917 0.049 1 105 814 9 ILE CD1 C 12.948 0.013 1 106 814 9 ILE N N 123.472 0.087 1 107 815 10 GLN H H 8.909 0.005 1 108 815 10 GLN HA H 3.690 0.009 1 109 815 10 GLN HB2 H 1.949 0.005 1 110 815 10 GLN HG2 H 2.494 0.008 1 111 815 10 GLN HG3 H 2.122 0.006 1 112 815 10 GLN HE21 H 6.654 0.005 1 113 815 10 GLN HE22 H 5.456 0.006 1 114 815 10 GLN C C 178.472 0.000 1 115 815 10 GLN CA C 59.298 0.125 1 116 815 10 GLN CB C 28.019 0.073 1 117 815 10 GLN N N 117.214 0.057 1 118 815 10 GLN NE2 N 103.754 0.120 1 119 816 11 TRP H H 8.625 0.008 1 120 816 11 TRP HA H 4.194 0.006 1 121 816 11 TRP HB2 H 3.567 0.011 1 122 816 11 TRP HB3 H 3.194 0.007 1 123 816 11 TRP HD1 H 7.078 0.018 1 124 816 11 TRP HE1 H 10.054 0.010 1 125 816 11 TRP HZ2 H 7.328 0.014 1 126 816 11 TRP HH2 H 7.049 0.020 1 127 816 11 TRP C C 179.654 0.000 1 128 816 11 TRP CA C 61.340 0.114 1 129 816 11 TRP CB C 29.327 0.163 1 130 816 11 TRP CD1 C 127.094 0.000 1 131 816 11 TRP CZ2 C 114.708 0.069 1 132 816 11 TRP CH2 C 124.863 0.123 1 133 816 11 TRP N N 117.889 2.050 1 134 816 11 TRP NE1 N 129.421 0.084 1 135 817 12 ASN H H 8.085 0.011 1 136 817 12 ASN HA H 4.367 0.011 1 137 817 12 ASN HB2 H 2.751 0.027 1 138 817 12 ASN C C 178.331 0.000 1 139 817 12 ASN CA C 57.963 0.088 1 140 817 12 ASN CB C 40.056 0.188 1 141 817 12 ASN N N 115.508 0.057 1 142 818 13 ILE H H 8.550 0.005 1 143 818 13 ILE HA H 3.835 0.035 1 144 818 13 ILE HB H 2.070 0.010 1 145 818 13 ILE HG12 H 0.761 0.007 1 146 818 13 ILE HG13 H 0.176 0.003 1 147 818 13 ILE HG2 H 1.116 0.006 1 148 818 13 ILE HD1 H 1.873 0.000 1 149 818 13 ILE HD1 H 0.739 0.005 1 150 818 13 ILE C C 177.940 0.000 1 151 818 13 ILE CA C 66.353 0.132 1 152 818 13 ILE CB C 37.975 0.280 1 153 818 13 ILE CG1 C 26.814 0.308 1 154 818 13 ILE CG2 C 18.123 0.054 1 155 818 13 ILE CD1 C 14.052 0.055 1 156 818 13 ILE N N 120.762 0.045 1 157 819 14 ARG H H 8.130 0.006 1 158 819 14 ARG HA H 3.758 0.008 1 159 819 14 ARG HB2 H 1.713 0.016 1 160 819 14 ARG HB3 H 2.053 0.012 1 161 819 14 ARG HG2 H 1.110 0.003 1 162 819 14 ARG HG3 H 1.498 0.016 1 163 819 14 ARG HD2 H 3.010 0.001 1 164 819 14 ARG HD3 H 3.010 0.001 1 165 819 14 ARG C C 174.424 0.000 1 166 819 14 ARG CA C 60.910 0.038 1 167 819 14 ARG CB C 29.711 0.076 1 168 819 14 ARG CG C 28.588 0.047 1 169 819 14 ARG CD C 43.453 0.000 1 170 819 14 ARG N N 119.292 0.060 1 171 820 15 ALA H H 8.126 0.008 1 172 820 15 ALA HA H 3.762 0.012 1 173 820 15 ALA HB H 0.978 0.002 1 174 820 15 ALA C C 180.132 0.000 1 175 820 15 ALA CA C 55.113 0.093 1 176 820 15 ALA CB C 17.331 0.167 1 177 820 15 ALA N N 122.355 0.066 1 178 821 16 PHE H H 7.562 0.004 1 179 821 16 PHE HA H 4.315 0.012 1 180 821 16 PHE HB2 H 3.122 0.008 1 181 821 16 PHE HB3 H 3.418 0.015 1 182 821 16 PHE HD1 H 7.292 0.035 3 183 821 16 PHE HD2 H 7.292 0.035 3 184 821 16 PHE C C 177.827 0.000 1 185 821 16 PHE CA C 61.264 0.089 1 186 821 16 PHE CB C 39.591 0.070 1 187 821 16 PHE CD1 C 132.459 0.000 3 188 821 16 PHE CD2 C 132.459 0.000 3 189 821 16 PHE N N 118.699 0.086 1 190 822 17 MET H H 8.669 0.012 1 191 822 17 MET HA H 3.930 0.011 1 192 822 17 MET HB2 H 2.059 0.006 1 193 822 17 MET HB3 H 2.059 0.006 1 194 822 17 MET HG2 H 3.039 0.004 1 195 822 17 MET HG3 H 2.679 0.007 1 196 822 17 MET HE H 1.914 0.004 1 197 822 17 MET C C 178.917 0.000 1 198 822 17 MET CA C 57.504 0.096 1 199 822 17 MET CB C 30.588 0.146 1 200 822 17 MET CG C 32.087 0.044 1 201 822 17 MET CE C 15.806 0.053 1 202 822 17 MET N N 117.934 0.041 1 203 823 18 GLY H H 8.060 0.013 1 204 823 18 GLY HA2 H 3.742 0.005 1 205 823 18 GLY HA3 H 3.742 0.005 1 206 823 18 GLY C C 175.793 0.000 1 207 823 18 GLY CA C 46.410 0.041 1 208 823 18 GLY N N 105.621 0.033 1 209 824 19 VAL H H 7.170 0.008 1 210 824 19 VAL HA H 3.875 0.027 1 211 824 19 VAL HB H 2.126 0.005 1 212 824 19 VAL HG1 H 0.973 0.002 1 213 824 19 VAL HG2 H 0.973 0.002 1 214 824 19 VAL C C 177.249 0.000 1 215 824 19 VAL CA C 64.801 0.078 1 216 824 19 VAL CB C 31.993 0.075 1 217 824 19 VAL CG1 C 22.977 0.049 1 218 824 19 VAL CG2 C 22.977 0.049 1 219 824 19 VAL N N 118.259 0.046 1 220 825 20 LYS H H 7.474 0.005 1 221 825 20 LYS HA H 3.794 0.004 1 222 825 20 LYS HB2 H 1.381 0.006 1 223 825 20 LYS HB3 H 1.381 0.006 1 224 825 20 LYS HG2 H 1.117 0.018 1 225 825 20 LYS HG3 H 1.117 0.018 1 226 825 20 LYS HD2 H 1.303 0.000 1 227 825 20 LYS HD3 H 1.303 0.000 1 228 825 20 LYS HE2 H 2.817 0.000 1 229 825 20 LYS HE3 H 2.817 0.000 1 230 825 20 LYS C C 177.225 0.000 1 231 825 20 LYS CA C 58.615 0.028 1 232 825 20 LYS CB C 31.605 0.070 1 233 825 20 LYS CG C 24.067 0.020 1 234 825 20 LYS CD C 25.117 0.000 1 235 825 20 LYS N N 119.322 0.062 1 236 826 21 ASN H H 7.671 0.011 1 237 826 21 ASN HA H 4.721 0.031 1 238 826 21 ASN HB2 H 2.566 0.005 1 239 826 21 ASN HB3 H 2.885 0.021 1 240 826 21 ASN HD21 H 7.461 0.005 1 241 826 21 ASN HD22 H 6.866 0.007 1 242 826 21 ASN CA C 52.446 0.067 1 243 826 21 ASN CB C 39.228 0.045 1 244 826 21 ASN N N 112.320 0.053 1 245 826 21 ASN ND2 N 113.408 0.091 1 246 827 22 TRP H H 7.626 0.005 1 247 827 22 TRP HA H 5.164 0.011 1 248 827 22 TRP HB2 H 3.563 0.000 1 249 827 22 TRP HB3 H 3.455 0.000 1 250 827 22 TRP HD1 H 7.799 0.005 1 251 827 22 TRP HZ2 H 6.933 0.028 1 252 827 22 TRP CA C 54.036 0.055 1 253 827 22 TRP CB C 28.827 0.000 1 254 827 22 TRP CD1 C 125.898 0.000 1 255 827 22 TRP CZ2 C 115.596 0.000 1 256 827 22 TRP N N 125.717 0.064 1 257 828 23 PRO HA H 3.934 0.004 1 258 828 23 PRO HB2 H 2.351 0.009 1 259 828 23 PRO HB3 H 2.351 0.009 1 260 828 23 PRO HG2 H 1.982 0.009 1 261 828 23 PRO HG3 H 1.982 0.009 1 262 828 23 PRO HD2 H 4.382 0.010 1 263 828 23 PRO HD3 H 4.097 0.009 1 264 828 23 PRO CA C 65.358 0.050 1 265 828 23 PRO CB C 32.849 0.045 1 266 828 23 PRO CG C 28.261 0.046 1 267 828 23 PRO CD C 52.208 0.029 1 268 829 24 TRP H H 7.140 0.007 1 269 829 24 TRP HA H 4.835 0.005 1 270 829 24 TRP HB2 H 3.571 0.005 1 271 829 24 TRP HD1 H 6.762 0.039 1 272 829 24 TRP HE1 H 9.925 0.004 1 273 829 24 TRP HZ2 H 7.028 0.008 1 274 829 24 TRP HH2 H 6.292 0.000 1 275 829 24 TRP C C 177.105 0.000 1 276 829 24 TRP CA C 60.392 0.000 1 277 829 24 TRP CB C 27.112 0.000 1 278 829 24 TRP CD1 C 126.020 0.000 1 279 829 24 TRP CZ2 C 114.558 0.000 1 280 829 24 TRP N N 114.304 0.078 1 281 829 24 TRP NE1 N 128.722 0.091 1 282 830 25 MET H H 6.592 0.005 1 283 830 25 MET HA H 4.535 0.002 1 284 830 25 MET HG2 H 2.270 0.019 1 285 830 25 MET HG3 H 2.787 0.004 1 286 830 25 MET HE H 1.991 0.001 1 287 830 25 MET C C 177.562 0.000 1 288 830 25 MET CA C 56.658 0.066 1 289 830 25 MET CB C 32.986 0.013 1 290 830 25 MET CG C 33.500 0.000 1 291 830 25 MET CE C 18.335 0.045 1 292 830 25 MET N N 119.966 0.062 1 293 831 26 LYS H H 7.683 0.007 1 294 831 26 LYS HA H 4.008 0.007 1 295 831 26 LYS HB2 H 1.740 0.005 1 296 831 26 LYS HB3 H 1.740 0.005 1 297 831 26 LYS HG2 H 1.599 0.004 1 298 831 26 LYS HG3 H 1.599 0.004 1 299 831 26 LYS C C 179.860 0.000 1 300 831 26 LYS CA C 59.769 0.085 1 301 831 26 LYS CB C 31.760 0.149 1 302 831 26 LYS CG C 24.240 0.000 1 303 831 26 LYS N N 116.956 0.053 1 304 832 27 LEU H H 7.445 0.006 1 305 832 27 LEU HA H 4.009 0.006 1 306 832 27 LEU HB2 H 1.294 0.011 1 307 832 27 LEU HB3 H 1.631 0.011 1 308 832 27 LEU HG H 1.292 0.004 1 309 832 27 LEU HD1 H 0.314 0.008 1 310 832 27 LEU HD2 H 0.349 0.004 1 311 832 27 LEU C C 177.627 0.000 1 312 832 27 LEU CA C 57.783 0.035 1 313 832 27 LEU CB C 40.845 0.064 1 314 832 27 LEU CG C 27.298 0.056 1 315 832 27 LEU CD1 C 22.641 0.049 1 316 832 27 LEU CD2 C 27.074 0.078 1 317 832 27 LEU N N 118.456 0.049 1 318 833 28 TYR H H 8.025 0.006 1 319 833 28 TYR HA H 3.811 0.001 1 320 833 28 TYR HB2 H 3.393 0.001 1 321 833 28 TYR HB3 H 3.223 0.011 1 322 833 28 TYR HD1 H 6.585 0.014 3 323 833 28 TYR HD2 H 6.585 0.014 3 324 833 28 TYR HE1 H 6.410 0.010 3 325 833 28 TYR HE2 H 6.410 0.010 3 326 833 28 TYR C C 176.894 0.000 1 327 833 28 TYR CA C 62.739 0.000 1 328 833 28 TYR CB C 38.547 0.079 1 329 833 28 TYR CD1 C 132.449 0.060 3 330 833 28 TYR CD2 C 132.449 0.060 3 331 833 28 TYR CE1 C 118.424 0.093 3 332 833 28 TYR CE2 C 118.424 0.093 3 333 833 28 TYR N N 120.185 0.075 1 334 834 29 PHE H H 8.332 0.008 1 335 834 29 PHE HA H 4.259 0.014 1 336 834 29 PHE HB2 H 3.018 0.016 1 337 834 29 PHE HB3 H 3.190 0.008 1 338 834 29 PHE C C 178.003 0.000 1 339 834 29 PHE CA C 59.446 0.066 1 340 834 29 PHE CB C 38.771 0.039 1 341 834 29 PHE N N 114.946 0.039 1 342 835 30 LYS H H 7.490 0.006 1 343 835 30 LYS HA H 4.159 0.010 1 344 835 30 LYS HB2 H 1.984 0.014 1 345 835 30 LYS HB3 H 1.601 0.011 1 346 835 30 LYS HG2 H 1.583 0.001 1 347 835 30 LYS HG3 H 1.583 0.001 1 348 835 30 LYS HD2 H 1.656 0.003 1 349 835 30 LYS HD3 H 1.656 0.003 1 350 835 30 LYS HE2 H 2.970 0.000 1 351 835 30 LYS HE3 H 2.970 0.000 1 352 835 30 LYS C C 177.634 0.000 1 353 835 30 LYS CA C 57.073 0.100 1 354 835 30 LYS CB C 32.635 0.071 1 355 835 30 LYS CG C 25.304 0.038 1 356 835 30 LYS CD C 28.395 0.048 1 357 835 30 LYS CE C 42.250 0.000 1 358 835 30 LYS N N 116.915 0.086 1 359 836 31 ILE H H 7.403 0.005 1 360 836 31 ILE HA H 3.945 0.003 1 361 836 31 ILE HB H 2.371 0.002 1 362 836 31 ILE HG12 H 1.052 0.014 1 363 836 31 ILE HG13 H 0.896 0.008 1 364 836 31 ILE HG2 H 0.772 0.013 1 365 836 31 ILE HD1 H 0.653 0.019 1 366 836 31 ILE C C 175.312 0.000 1 367 836 31 ILE CA C 61.672 0.080 1 368 836 31 ILE CB C 38.518 0.020 1 369 836 31 ILE CG1 C 28.235 0.048 1 370 836 31 ILE CG2 C 17.584 0.089 1 371 836 31 ILE CD1 C 14.372 0.044 1 372 836 31 ILE N N 116.406 0.086 1 373 837 32 LYS H H 7.766 0.008 1 374 837 32 LYS HA H 4.264 0.013 1 375 837 32 LYS HB2 H 1.447 0.024 1 376 837 32 LYS HB3 H 1.447 0.024 1 377 837 32 LYS HG2 H 1.155 0.003 1 378 837 32 LYS HG3 H 1.155 0.003 1 379 837 32 LYS CA C 53.085 0.091 1 380 837 32 LYS CB C 31.066 0.000 1 381 837 32 LYS CG C 23.371 0.050 1 382 837 32 LYS N N 122.653 0.113 1 stop_ save_