data_19508 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the human wild type FAPP1-PH domain ; _BMRB_accession_number 19508 _BMRB_flat_file_name bmr19508.str _Entry_type original _Submission_date 2013-09-19 _Accession_date 2013-09-19 _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 Lenoir Marc . . 2 Overduin Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "13C chemical shifts" 400 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-22 original author . stop_ _Original_release_date 2014-09-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the human wild type FAPP1-PH domain' _Citation_status 'in preparation' _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 Lenoir Marc . . 2 Overduin Michael . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human wild type FAPP1-PH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human wild type FAPP1-PH domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12236.042 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GPLGSPEFMEGVLYKWTNYL TGWQPRWFVLDNGILSYYDS QDDVCKGSKGSIKMAVCEIK VHSADNTRMELIIPGEQHFY MKAVNAAERQRWLVALGSSK ACLTDTRT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 GLU 8 PHE 9 MET 10 GLU 11 GLY 12 VAL 13 LEU 14 TYR 15 LYS 16 TRP 17 THR 18 ASN 19 TYR 20 LEU 21 THR 22 GLY 23 TRP 24 GLN 25 PRO 26 ARG 27 TRP 28 PHE 29 VAL 30 LEU 31 ASP 32 ASN 33 GLY 34 ILE 35 LEU 36 SER 37 TYR 38 TYR 39 ASP 40 SER 41 GLN 42 ASP 43 ASP 44 VAL 45 CYS 46 LYS 47 GLY 48 SER 49 LYS 50 GLY 51 SER 52 ILE 53 LYS 54 MET 55 ALA 56 VAL 57 CYS 58 GLU 59 ILE 60 LYS 61 VAL 62 HIS 63 SER 64 ALA 65 ASP 66 ASN 67 THR 68 ARG 69 MET 70 GLU 71 LEU 72 ILE 73 ILE 74 PRO 75 GLY 76 GLU 77 GLN 78 HIS 79 PHE 80 TYR 81 MET 82 LYS 83 ALA 84 VAL 85 ASN 86 ALA 87 ALA 88 GLU 89 ARG 90 GLN 91 ARG 92 TRP 93 LEU 94 VAL 95 ALA 96 LEU 97 GLY 98 SER 99 SER 100 LYS 101 ALA 102 CYS 103 LEU 104 THR 105 ASP 106 THR 107 ARG 108 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 16082 FAPP1-PH 100.00 108 99.07 99.07 5.25e-74 BMRB 19576 FAPP1 90.74 106 100.00 100.00 6.25e-67 PDB 2KCJ "Solution Structure Of Fapp1 Ph Domain" 100.00 108 99.07 99.07 5.25e-74 PDB 2MDX "Solution Structure Of The Human Wild Type Fapp1-ph Domain" 100.00 108 100.00 100.00 3.54e-75 DBJ BAG37067 "unnamed protein product [Homo sapiens]" 92.59 300 100.00 100.00 2.12e-68 GB AAG15199 "Phosphoinositol 4-phosphate Adaptor Protein-1 [Homo sapiens]" 92.59 300 100.00 100.00 2.33e-68 GB AAG15200 "Phosphoinositol 4-phosphate Adaptor Protein-1 [Mus musculus]" 92.59 297 99.00 99.00 1.69e-67 GB AAH31110 "Pleckstrin homology domain-containing, family A (phosphoinositide binding specific) member 3 [Mus musculus]" 92.59 297 99.00 99.00 1.69e-67 GB AAH44567 "Pleckstrin homology domain containing, family A (phosphoinositide binding specific) member 3 [Homo sapiens]" 92.59 300 100.00 100.00 2.12e-68 GB AAH83759 "Pleckstrin homology domain-containing, family A (phosphoinositide binding specific) member 3 [Rattus norvegicus]" 92.59 299 100.00 100.00 3.46e-68 REF NP_001013095 "pleckstrin homology domain-containing family A member 3 [Rattus norvegicus]" 92.59 299 100.00 100.00 3.46e-68 REF NP_001095383 "pleckstrin homology domain-containing family A member 3 [Bos taurus]" 92.59 300 100.00 100.00 3.03e-68 REF NP_001230393 "pleckstrin homology domain-containing family A member 3 [Sus scrofa]" 92.59 300 100.00 100.00 3.09e-68 REF NP_061964 "pleckstrin homology domain-containing family A member 3 [Homo sapiens]" 92.59 300 100.00 100.00 2.12e-68 REF NP_112546 "pleckstrin homology domain-containing family A member 3 [Mus musculus]" 92.59 297 99.00 99.00 1.69e-67 SP Q9ERS4 "RecName: Full=Pleckstrin homology domain-containing family A member 3; Short=PH domain-containing family A member 3; AltName: F" 92.59 297 99.00 99.00 1.69e-67 SP Q9HB20 "RecName: Full=Pleckstrin homology domain-containing family A member 3; Short=PH domain-containing family A member 3; AltName: F" 92.59 300 100.00 100.00 2.12e-68 TPG DAA32821 "TPA: pleckstrin homology domain containing, family A (phosphoinositide binding specific) member 3 [Bos taurus]" 92.59 300 100.00 100.00 2.72e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pGex stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 500 800 '[U-13C; U-15N]' DTT 1 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task assignment stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 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' 240 . mM pH 7 . pH pressure 1 . atm temperature 298 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human wild type FAPP1-PH domain' _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 2 2 PRO HG2 H 1.977 0.02 1 2 2 2 PRO HG3 H 1.977 0.02 1 3 2 2 PRO HD2 H 3.522 0.002 1 4 2 2 PRO HD3 H 3.522 0.002 1 5 2 2 PRO C C 176.927 . 1 6 2 2 PRO CG C 27.052 0.003 1 7 2 2 PRO CD C 49.607 0.018 1 8 3 3 LEU H H 8.461 0.001 1 9 3 3 LEU HA H 4.309 0.002 1 10 3 3 LEU HB2 H 1.585 0.02 2 11 3 3 LEU HB3 H 1.655 0.02 2 12 3 3 LEU HD1 H 0.918 0.003 2 13 3 3 LEU HD2 H 0.870 0.001 2 14 3 3 LEU C C 177.798 . 1 15 3 3 LEU CA C 55.500 0.072 1 16 3 3 LEU CB C 42.110 0.043 1 17 3 3 LEU CD1 C 24.864 0.007 2 18 3 3 LEU CD2 C 23.489 0.013 2 19 3 3 LEU N N 122.440 0.018 1 20 4 4 GLY H H 8.362 0.001 1 21 4 4 GLY HA2 H 3.960 0.02 1 22 4 4 GLY HA3 H 3.960 0.02 1 23 4 4 GLY C C 173.722 . 1 24 4 4 GLY CA C 45.281 0.013 1 25 4 4 GLY N N 110.100 0.003 1 26 5 5 SER H H 8.140 0.001 1 27 5 5 SER N N 117.132 0.009 1 28 6 6 PRO HA H 4.368 0.003 1 29 6 6 PRO C C 176.615 . 1 30 6 6 PRO CA C 63.559 0.09 1 31 7 7 GLU H H 8.363 0.006 1 32 7 7 GLU HA H 4.253 0.004 1 33 7 7 GLU HB2 H 1.930 0.02 1 34 7 7 GLU HB3 H 1.930 0.02 1 35 7 7 GLU C C 175.034 . 1 36 7 7 GLU CA C 56.605 0.085 1 37 7 7 GLU CB C 30.296 0.031 1 38 7 7 GLU N N 120.183 0.023 1 39 8 8 PHE H H 7.862 0.021 1 40 8 8 PHE HA H 5.174 0.005 1 41 8 8 PHE HB2 H 2.842 0.003 2 42 8 8 PHE HB3 H 3.125 0.004 2 43 8 8 PHE HD1 H 7.213 0.008 3 44 8 8 PHE HD2 H 7.213 0.008 3 45 8 8 PHE C C 174.747 . 1 46 8 8 PHE CA C 56.975 0.082 1 47 8 8 PHE CB C 41.854 0.04 1 48 8 8 PHE N N 122.573 0.017 1 49 9 9 MET H H 7.824 0.005 1 50 9 9 MET HA H 4.073 0.004 1 51 9 9 MET HB2 H 1.352 0.005 2 52 9 9 MET HB3 H 1.022 0.004 2 53 9 9 MET HG2 H 0.986 0.01 1 54 9 9 MET HG3 H 0.986 0.01 1 55 9 9 MET HE H 0.952 0.002 1 56 9 9 MET C C 171.163 . 1 57 9 9 MET CA C 54.666 0.079 1 58 9 9 MET CB C 34.935 0.064 1 59 9 9 MET CG C 31.601 0.029 1 60 9 9 MET CE C 16.420 0.013 1 61 9 9 MET N N 127.566 0.029 1 62 10 10 GLU H H 7.673 0.005 1 63 10 10 GLU HA H 5.587 0.007 1 64 10 10 GLU HB2 H 1.884 0.005 2 65 10 10 GLU HB3 H 2.019 0.005 2 66 10 10 GLU HG2 H 2.384 0.007 2 67 10 10 GLU HG3 H 2.193 0.005 2 68 10 10 GLU C C 174.834 . 1 69 10 10 GLU CA C 53.420 0.064 1 70 10 10 GLU CB C 32.552 0.055 1 71 10 10 GLU CG C 34.486 0.063 1 72 10 10 GLU N N 118.934 0.025 1 73 11 11 GLY H H 7.960 0.001 1 74 11 11 GLY HA2 H 4.349 0.007 2 75 11 11 GLY HA3 H 3.071 0.006 2 76 11 11 GLY C C 170.871 . 1 77 11 11 GLY CA C 45.112 0.062 1 78 11 11 GLY N N 108.503 0.005 1 79 12 12 VAL H H 8.423 0.002 1 80 12 12 VAL HA H 4.389 0.02 1 81 12 12 VAL HB H 2.048 0.006 1 82 12 12 VAL HG1 H 1.358 0.002 2 83 12 12 VAL HG2 H 0.761 0.002 2 84 12 12 VAL C C 177.803 . 1 85 12 12 VAL CA C 62.456 0.002 1 86 12 12 VAL CB C 33.166 0.024 1 87 12 12 VAL CG1 C 22.670 0.029 2 88 12 12 VAL CG2 C 20.788 0.032 2 89 12 12 VAL N N 119.772 0.006 1 90 13 13 LEU H H 8.629 0.004 1 91 13 13 LEU HA H 4.358 0.007 1 92 13 13 LEU HB2 H 1.055 0.007 2 93 13 13 LEU HB3 H 0.509 0.004 2 94 13 13 LEU HG H 0.633 0.006 1 95 13 13 LEU HD1 H 0.203 0.004 2 96 13 13 LEU HD2 H -1.331 0.004 2 97 13 13 LEU C C 175.356 . 1 98 13 13 LEU CA C 54.191 0.071 1 99 13 13 LEU CB C 46.411 0.046 1 100 13 13 LEU CG C 26.271 0.011 1 101 13 13 LEU CD1 C 23.494 0.04 2 102 13 13 LEU CD2 C 23.209 0.042 2 103 13 13 LEU N N 126.035 0.01 1 104 14 14 TYR H H 9.012 0.008 1 105 14 14 TYR HA H 4.992 0.007 1 106 14 14 TYR HB2 H 2.771 0.005 2 107 14 14 TYR HB3 H 3.040 0.005 2 108 14 14 TYR HD1 H 6.782 0.015 3 109 14 14 TYR HD2 H 6.782 0.015 3 110 14 14 TYR C C 174.995 . 1 111 14 14 TYR CA C 57.627 0.003 1 112 14 14 TYR CB C 39.433 0.08 1 113 14 14 TYR N N 119.274 0.006 1 114 15 15 LYS H H 9.510 0.005 1 115 15 15 LYS HA H 5.468 0.005 1 116 15 15 LYS HB2 H 1.457 0.011 2 117 15 15 LYS HB3 H 1.702 0.005 2 118 15 15 LYS HG2 H 1.299 0.008 1 119 15 15 LYS HG3 H 1.299 0.008 1 120 15 15 LYS HD2 H 0.895 0.005 2 121 15 15 LYS HD3 H 1.114 0.009 2 122 15 15 LYS HE2 H 2.230 0.003 2 123 15 15 LYS HE3 H 2.098 0.002 2 124 15 15 LYS C C 175.828 . 1 125 15 15 LYS CA C 54.120 0.103 1 126 15 15 LYS CB C 37.214 0.057 1 127 15 15 LYS CG C 24.794 0.021 1 128 15 15 LYS CD C 29.530 0.05 1 129 15 15 LYS CE C 41.913 0.038 1 130 15 15 LYS N N 124.274 0.017 1 131 16 16 TRP H H 8.297 0.004 1 132 16 16 TRP HA H 3.851 0.009 1 133 16 16 TRP HB2 H 2.695 0.008 2 134 16 16 TRP HB3 H 1.448 0.005 2 135 16 16 TRP HE1 H 9.796 0.002 1 136 16 16 TRP HE3 H 5.417 0.02 1 137 16 16 TRP HZ2 H 6.620 0.02 1 138 16 16 TRP HH2 H 6.862 0.02 1 139 16 16 TRP C C 175.958 . 1 140 16 16 TRP CA C 57.958 0.078 1 141 16 16 TRP CB C 29.329 0.076 1 142 16 16 TRP N N 129.372 0.015 1 143 16 16 TRP NE1 N 129.378 . 1 144 17 17 THR H H 6.741 0.006 1 145 17 17 THR HA H 4.097 0.003 1 146 17 17 THR HB H 3.824 0.001 1 147 17 17 THR HG2 H 1.031 0.003 1 148 17 17 THR CA C 61.412 0.061 1 149 17 17 THR CB C 69.375 0.064 1 150 17 17 THR CG2 C 21.443 0.036 1 151 17 17 THR N N 121.104 0.016 1 152 18 18 ASN H H 7.343 0.001 1 153 18 18 ASN HA H 4.002 0.006 1 154 18 18 ASN HB2 H 2.940 0.02 2 155 18 18 ASN HB3 H 2.878 0.02 2 156 18 18 ASN HD21 H 6.740 0.02 1 157 18 18 ASN HD22 H 7.502 0.02 1 158 18 18 ASN CA C 52.069 0.053 1 159 18 18 ASN CB C 39.292 0.01 1 160 18 18 ASN N N 115.691 0.002 1 161 18 18 ASN ND2 N 114.811 0.002 1 162 19 19 TYR H H 8.291 0.02 1 163 19 19 TYR HA H 4.268 0.004 1 164 19 19 TYR HB2 H 3.143 0.008 1 165 19 19 TYR HB3 H 3.143 0.008 1 166 19 19 TYR HE1 H 6.877 0.02 3 167 19 19 TYR HE2 H 6.877 0.02 3 168 19 19 TYR C C 176.094 . 1 169 19 19 TYR CA C 60.745 0.1 1 170 19 19 TYR CB C 37.868 0.029 1 171 19 19 TYR N N 115.718 . 1 172 20 20 LEU H H 7.831 0.005 1 173 20 20 LEU HA H 4.073 0.003 1 174 20 20 LEU HB2 H 1.425 0.002 2 175 20 20 LEU HB3 H 1.513 0.003 2 176 20 20 LEU HG H 1.154 0.004 1 177 20 20 LEU HD1 H 0.756 0.002 2 178 20 20 LEU HD2 H 0.796 0.001 2 179 20 20 LEU C C 178.735 . 1 180 20 20 LEU CA C 56.961 0.076 1 181 20 20 LEU CB C 41.913 0.028 1 182 20 20 LEU CG C 26.773 0.03 1 183 20 20 LEU CD1 C 23.783 0.02 2 184 20 20 LEU CD2 C 24.505 0.016 2 185 20 20 LEU N N 121.168 0.01 1 186 21 21 THR H H 7.654 0.006 1 187 21 21 THR HA H 4.139 0.012 1 188 21 21 THR HB H 4.086 0.011 1 189 21 21 THR HG2 H 1.038 0.004 1 190 21 21 THR C C 175.828 . 1 191 21 21 THR CA C 62.209 0.075 1 192 21 21 THR CB C 69.227 0.059 1 193 21 21 THR CG2 C 22.087 0.077 1 194 21 21 THR N N 108.546 0.007 1 195 22 22 GLY H H 7.665 0.003 1 196 22 22 GLY HA2 H 2.786 0.007 2 197 22 22 GLY HA3 H 3.691 0.005 2 198 22 22 GLY C C 175.116 . 1 199 22 22 GLY CA C 46.127 0.08 1 200 22 22 GLY N N 110.186 0.008 1 201 23 23 TRP H H 8.811 0.004 1 202 23 23 TRP HB2 H 3.233 0.001 2 203 23 23 TRP HB3 H 3.018 0.006 2 204 23 23 TRP HE1 H 10.272 0.02 1 205 23 23 TRP HH2 H 6.783 0.007 1 206 23 23 TRP C C 176.536 . 1 207 23 23 TRP CA C 57.055 0.015 1 208 23 23 TRP CB C 29.802 0.032 1 209 23 23 TRP N N 127.302 0.012 1 210 23 23 TRP NE1 N 130.901 . 1 211 24 24 GLN H H 8.899 0.002 1 212 24 24 GLN HA H 5.155 0.008 1 213 24 24 GLN HB2 H 2.188 0.004 2 214 24 24 GLN HB3 H 1.697 0.008 2 215 24 24 GLN HG2 H 2.297 0.003 2 216 24 24 GLN HG3 H 1.704 0.02 2 217 24 24 GLN HE21 H 6.962 0.02 1 218 24 24 GLN HE22 H 7.741 0.02 1 219 24 24 GLN CA C 52.347 0.051 1 220 24 24 GLN CB C 31.409 0.03 1 221 24 24 GLN CG C 33.305 0.048 1 222 24 24 GLN N N 122.955 0.007 1 223 24 24 GLN NE2 N 113.841 0.003 1 224 25 25 PRO HA H 4.171 0.008 1 225 25 25 PRO HB2 H 1.863 0.005 2 226 25 25 PRO HB3 H 1.549 0.006 2 227 25 25 PRO HG2 H 2.333 0.003 2 228 25 25 PRO HG3 H 2.141 0.008 2 229 25 25 PRO HD2 H 3.975 0.005 2 230 25 25 PRO HD3 H 3.875 0.006 2 231 25 25 PRO C C 176.873 . 1 232 25 25 PRO CA C 62.919 0.031 1 233 25 25 PRO CB C 31.421 0.045 1 234 25 25 PRO CG C 26.999 0.036 1 235 25 25 PRO CD C 50.498 0.056 1 236 26 26 ARG H H 9.011 0.002 1 237 26 26 ARG HB2 H 1.833 0.005 2 238 26 26 ARG HB3 H 1.687 0.016 2 239 26 26 ARG HG3 H 1.355 0.006 1 240 26 26 ARG HD2 H 3.032 0.012 2 241 26 26 ARG HD3 H 3.663 0.001 2 242 26 26 ARG C C 173.109 . 1 243 26 26 ARG CA C 53.342 0.006 1 244 26 26 ARG CB C 34.104 0.02 1 245 26 26 ARG CG C 28.132 0.03 1 246 26 26 ARG CD C 43.596 0.058 1 247 26 26 ARG N N 123.809 0.015 1 248 27 27 TRP H H 8.351 0.001 1 249 27 27 TRP HA H 5.053 0.002 1 250 27 27 TRP HB2 H 2.871 0.001 1 251 27 27 TRP HB3 H 2.871 0.001 1 252 27 27 TRP HD1 H 6.518 0.02 1 253 27 27 TRP HE1 H 10.351 0.002 1 254 27 27 TRP HE3 H 7.528 0.011 1 255 27 27 TRP HZ2 H 7.314 0.02 1 256 27 27 TRP HZ3 H 7.171 0.02 1 257 27 27 TRP HH2 H 7.180 0.001 1 258 27 27 TRP C C 174.694 . 1 259 27 27 TRP CA C 56.241 0.067 1 260 27 27 TRP CB C 31.263 0.033 1 261 27 27 TRP N N 121.890 0.009 1 262 27 27 TRP NE1 N 129.465 . 1 263 28 28 PHE H H 9.003 0.004 1 264 28 28 PHE HA H 5.357 0.011 1 265 28 28 PHE HB2 H 2.697 0.008 2 266 28 28 PHE HB3 H 2.487 0.01 2 267 28 28 PHE HD1 H 6.949 0.023 3 268 28 28 PHE HD2 H 6.949 0.023 3 269 28 28 PHE HE1 H 6.854 0.02 3 270 28 28 PHE HE2 H 6.854 0.02 3 271 28 28 PHE C C 174.662 . 1 272 28 28 PHE CA C 56.761 0.067 1 273 28 28 PHE CB C 43.209 0.068 1 274 28 28 PHE N N 128.791 0.021 1 275 29 29 VAL H H 9.036 0.006 1 276 29 29 VAL HB H 2.236 0.004 1 277 29 29 VAL HG1 H 1.042 0.005 2 278 29 29 VAL HG2 H 1.183 0.002 2 279 29 29 VAL C C 174.825 . 1 280 29 29 VAL CA C 61.832 0.004 1 281 29 29 VAL CB C 36.454 0.024 1 282 29 29 VAL CG1 C 22.122 0.037 2 283 29 29 VAL CG2 C 22.368 0.042 2 284 29 29 VAL N N 117.785 0.015 1 285 30 30 LEU H H 9.531 0.007 1 286 30 30 LEU HA H 5.283 0.004 1 287 30 30 LEU HB2 H 1.338 0.003 2 288 30 30 LEU HB3 H 1.894 0.006 2 289 30 30 LEU HG H 0.767 0.002 1 290 30 30 LEU HD1 H 0.819 0.003 1 291 30 30 LEU HD2 H 0.819 0.003 1 292 30 30 LEU C C 173.473 . 1 293 30 30 LEU CA C 53.255 0.064 1 294 30 30 LEU CB C 44.978 0.044 1 295 30 30 LEU CG C 26.990 0.051 1 296 30 30 LEU CD1 C 22.099 0.026 1 297 30 30 LEU CD2 C 22.099 0.026 1 298 30 30 LEU N N 132.216 0.011 1 299 31 31 ASP H H 8.488 0.004 1 300 31 31 ASP HA H 5.122 0.007 1 301 31 31 ASP HB2 H 2.799 0.007 1 302 31 31 ASP HB3 H 2.799 0.007 1 303 31 31 ASP C C 177.018 . 1 304 31 31 ASP CA C 53.744 0.069 1 305 31 31 ASP CB C 43.967 0.056 1 306 31 31 ASP N N 122.346 0.009 1 307 32 32 ASN H H 9.237 0.004 1 308 32 32 ASN HA H 4.389 0.004 1 309 32 32 ASN HB2 H 3.129 0.002 2 310 32 32 ASN HB3 H 2.628 0.003 2 311 32 32 ASN HD21 H 6.793 0.002 1 312 32 32 ASN HD22 H 7.659 0.002 1 313 32 32 ASN CA C 54.413 0.087 1 314 32 32 ASN CB C 37.862 0.045 1 315 32 32 ASN N N 125.904 0.019 1 316 32 32 ASN ND2 N 112.987 0.002 1 317 33 33 GLY H H 9.027 0.007 1 318 33 33 GLY HA2 H 4.153 0.005 2 319 33 33 GLY HA3 H 3.562 0.004 2 320 33 33 GLY C C 173.274 . 1 321 33 33 GLY CA C 45.947 0.071 1 322 33 33 GLY N N 102.880 0.004 1 323 34 34 ILE H H 7.934 0.003 1 324 34 34 ILE HB H 2.111 0.003 1 325 34 34 ILE HG12 H 1.242 0.006 2 326 34 34 ILE HG13 H 1.536 0.003 2 327 34 34 ILE HG2 H 0.806 0.01 1 328 34 34 ILE HD1 H 0.862 0.002 1 329 34 34 ILE C C 174.755 . 1 330 34 34 ILE CA C 59.277 0.007 1 331 34 34 ILE CB C 39.293 0.019 1 332 34 34 ILE CG1 C 27.039 0.03 1 333 34 34 ILE CG2 C 17.466 0.017 1 334 34 34 ILE CD1 C 11.689 0.029 1 335 34 34 ILE N N 122.650 0.009 1 336 35 35 LEU H H 9.257 0.021 1 337 35 35 LEU HA H 5.430 0.005 1 338 35 35 LEU HB2 H 1.283 0.008 2 339 35 35 LEU HB3 H 2.098 0.004 2 340 35 35 LEU HG H 1.548 0.006 1 341 35 35 LEU HD1 H 1.124 0.003 2 342 35 35 LEU HD2 H 0.765 0.008 2 343 35 35 LEU C C 175.154 . 1 344 35 35 LEU CA C 53.223 0.078 1 345 35 35 LEU CB C 44.557 0.049 1 346 35 35 LEU CG C 27.671 0.026 1 347 35 35 LEU CD1 C 24.943 0.013 2 348 35 35 LEU CD2 C 26.145 0.045 2 349 35 35 LEU N N 132.274 0.014 1 350 36 36 SER H H 9.657 0.005 1 351 36 36 SER HA H 5.377 0.006 1 352 36 36 SER HB2 H 3.597 0.009 2 353 36 36 SER HB3 H 3.816 0.005 2 354 36 36 SER C C 171.941 . 1 355 36 36 SER CA C 57.378 0.102 1 356 36 36 SER CB C 66.081 0.07 1 357 36 36 SER N N 123.850 0.016 1 358 37 37 TYR H H 7.442 0.004 1 359 37 37 TYR HA H 5.647 0.005 1 360 37 37 TYR HB2 H 1.459 0.002 2 361 37 37 TYR HB3 H 1.692 0.004 2 362 37 37 TYR HD1 H 6.372 0.02 3 363 37 37 TYR HD2 H 6.372 0.02 3 364 37 37 TYR C C 172.754 . 1 365 37 37 TYR CA C 54.712 0.068 1 366 37 37 TYR CB C 39.725 0.061 1 367 37 37 TYR N N 115.856 0.009 1 368 38 38 TYR H H 9.079 0.012 1 369 38 38 TYR HB2 H 3.208 0.001 2 370 38 38 TYR HB3 H 2.801 0.006 2 371 38 38 TYR HD1 H 7.196 0.02 3 372 38 38 TYR HD2 H 7.196 0.02 3 373 38 38 TYR HE1 H 6.700 0.008 3 374 38 38 TYR HE2 H 6.700 0.008 3 375 38 38 TYR C C 175.765 . 1 376 38 38 TYR CA C 56.276 0.0 1 377 38 38 TYR CB C 43.323 0.028 1 378 38 38 TYR N N 118.122 0.012 1 379 39 39 ASP H H 9.455 0.001 1 380 39 39 ASP HA H 4.605 0.02 1 381 39 39 ASP HB2 H 2.711 0.007 1 382 39 39 ASP HB3 H 2.711 0.007 1 383 39 39 ASP C C 176.308 . 1 384 39 39 ASP CA C 58.335 0.041 1 385 39 39 ASP CB C 40.474 0.087 1 386 39 39 ASP N N 122.199 0.008 1 387 40 40 SER H H 7.482 0.003 1 388 40 40 SER HA H 4.542 0.005 1 389 40 40 SER HB2 H 3.905 0.001 2 390 40 40 SER HB3 H 3.983 0.001 2 391 40 40 SER C C 173.730 . 1 392 40 40 SER CA C 57.306 0.091 1 393 40 40 SER CB C 65.573 0.003 1 394 40 40 SER N N 107.524 0.003 1 395 41 41 GLN H H 8.808 0.002 1 396 41 41 GLN HA H 2.474 0.003 1 397 41 41 GLN HB2 H 0.185 0.006 2 398 41 41 GLN HB3 H 0.924 0.006 2 399 41 41 GLN HG2 H 1.576 0.002 2 400 41 41 GLN HG3 H 1.128 0.003 2 401 41 41 GLN HE21 H 6.536 0.02 1 402 41 41 GLN HE22 H 7.175 0.02 1 403 41 41 GLN C C 177.036 . 1 404 41 41 GLN CA C 58.321 0.061 1 405 41 41 GLN CB C 27.164 0.04 1 406 41 41 GLN CG C 32.572 0.054 1 407 41 41 GLN N N 123.420 0.029 1 408 41 41 GLN NE2 N 111.511 0.005 1 409 42 42 ASP H H 7.736 0.002 1 410 42 42 ASP HA H 4.253 0.004 1 411 42 42 ASP HB2 H 2.568 0.002 2 412 42 42 ASP HB3 H 2.311 0.004 2 413 42 42 ASP C C 176.577 . 1 414 42 42 ASP CA C 55.803 0.073 1 415 42 42 ASP CB C 40.541 0.043 1 416 42 42 ASP N N 116.813 0.013 1 417 43 43 ASP H H 7.357 0.008 1 418 43 43 ASP HB2 H 2.659 0.003 2 419 43 43 ASP HB3 H 3.224 0.002 2 420 43 43 ASP C C 177.159 . 1 421 43 43 ASP CA C 54.786 0.003 1 422 43 43 ASP CB C 42.605 0.016 1 423 43 43 ASP N N 117.372 0.008 1 424 44 44 VAL H H 7.038 0.002 1 425 44 44 VAL HA H 3.343 0.003 1 426 44 44 VAL HB H 1.793 0.001 1 427 44 44 VAL HG1 H 0.460 0.002 2 428 44 44 VAL HG2 H 0.622 0.002 2 429 44 44 VAL C C 178.207 . 1 430 44 44 VAL CA C 65.373 0.07 1 431 44 44 VAL CB C 31.107 0.009 1 432 44 44 VAL CG1 C 21.948 0.019 2 433 44 44 VAL CG2 C 20.641 0.037 2 434 44 44 VAL N N 121.936 0.005 1 435 45 45 CYS H H 8.107 0.002 1 436 45 45 CYS HA H 4.417 0.004 1 437 45 45 CYS HB2 H 2.997 0.002 1 438 45 45 CYS HB3 H 2.997 0.002 1 439 45 45 CYS C C 175.120 . 1 440 45 45 CYS CA C 59.226 0.091 1 441 45 45 CYS CB C 27.083 0.077 1 442 45 45 CYS N N 115.418 0.006 1 443 46 46 LYS H H 7.826 0.002 1 444 46 46 LYS HA H 4.402 0.005 1 445 46 46 LYS HB2 H 2.067 0.001 1 446 46 46 LYS HB3 H 2.067 0.001 1 447 46 46 LYS HG2 H 1.432 0.004 1 448 46 46 LYS HG3 H 1.432 0.004 1 449 46 46 LYS HD2 H 1.661 0.003 2 450 46 46 LYS HD3 H 1.731 0.001 2 451 46 46 LYS C C 177.057 . 1 452 46 46 LYS CA C 56.851 0.078 1 453 46 46 LYS CB C 33.116 . 1 454 46 46 LYS CG C 25.681 0.022 1 455 46 46 LYS CD C 29.243 0.054 1 456 46 46 LYS N N 121.812 0.019 1 457 47 47 GLY H H 7.727 0.009 1 458 47 47 GLY HA2 H 4.525 0.003 2 459 47 47 GLY HA3 H 3.999 0.005 2 460 47 47 GLY C C 173.017 . 1 461 47 47 GLY CA C 44.270 0.075 1 462 47 47 GLY N N 107.480 0.005 1 463 48 48 SER H H 8.459 0.001 1 464 48 48 SER HA H 3.744 0.008 1 465 48 48 SER HB2 H 3.414 0.005 2 466 48 48 SER HB3 H 3.604 0.006 2 467 48 48 SER C C 175.219 . 1 468 48 48 SER CA C 58.048 0.072 1 469 48 48 SER CB C 63.828 0.035 1 470 48 48 SER N N 116.349 0.011 1 471 49 49 LYS H H 8.374 0.006 1 472 49 49 LYS HA H 4.139 0.001 1 473 49 49 LYS HB2 H 1.594 0.004 2 474 49 49 LYS HB3 H 1.115 0.005 2 475 49 49 LYS HG2 H 1.475 0.004 2 476 49 49 LYS HG3 H 1.346 0.004 2 477 49 49 LYS HD2 H 1.627 0.002 2 478 49 49 LYS HD3 H 1.580 0.002 2 479 49 49 LYS HE2 H 3.017 0.001 1 480 49 49 LYS HE3 H 3.017 0.001 1 481 49 49 LYS C C 176.490 . 1 482 49 49 LYS CA C 55.575 0.02 1 483 49 49 LYS CB C 32.202 0.076 1 484 49 49 LYS CG C 24.336 0.027 1 485 49 49 LYS CD C 28.119 0.021 1 486 49 49 LYS CE C 41.836 0.048 1 487 49 49 LYS N N 121.212 0.007 1 488 50 50 GLY H H 6.707 0.006 1 489 50 50 GLY HA2 H 3.537 0.007 2 490 50 50 GLY HA3 H 3.877 0.004 2 491 50 50 GLY C C 170.989 . 1 492 50 50 GLY CA C 45.094 0.08 1 493 50 50 GLY N N 106.064 0.004 1 494 51 51 SER H H 8.165 0.003 1 495 51 51 SER HA H 5.353 0.005 1 496 51 51 SER HB2 H 3.703 0.02 2 497 51 51 SER HB3 H 3.503 0.002 2 498 51 51 SER C C 172.793 . 1 499 51 51 SER CA C 57.684 0.098 1 500 51 51 SER CB C 65.904 0.017 1 501 51 51 SER N N 113.370 0.014 1 502 52 52 ILE H H 9.291 0.006 1 503 52 52 ILE HA H 4.203 0.004 1 504 52 52 ILE HB H 1.626 0.005 1 505 52 52 ILE HG12 H 0.779 0.007 2 506 52 52 ILE HG13 H 1.234 0.01 2 507 52 52 ILE HG2 H 0.679 0.005 1 508 52 52 ILE HD1 H 0.268 0.01 1 509 52 52 ILE C C 174.296 . 1 510 52 52 ILE CA C 60.232 0.069 1 511 52 52 ILE CB C 42.277 0.028 1 512 52 52 ILE CG1 C 27.808 0.026 1 513 52 52 ILE CG2 C 18.689 0.043 1 514 52 52 ILE CD1 C 13.809 0.043 1 515 52 52 ILE N N 123.543 0.026 1 516 53 53 LYS H H 8.442 0.005 1 517 53 53 LYS HA H 4.418 0.007 1 518 53 53 LYS HB2 H 1.936 0.007 2 519 53 53 LYS HB3 H 1.770 0.004 2 520 53 53 LYS HG2 H 1.539 0.003 2 521 53 53 LYS HG3 H 1.355 0.004 2 522 53 53 LYS HD2 H 1.717 0.003 1 523 53 53 LYS HD3 H 1.717 0.003 1 524 53 53 LYS HE2 H 2.971 0.003 1 525 53 53 LYS HE3 H 2.971 0.003 1 526 53 53 LYS C C 176.204 . 1 527 53 53 LYS CA C 56.273 0.079 1 528 53 53 LYS CB C 32.239 0.056 1 529 53 53 LYS CG C 25.517 0.05 1 530 53 53 LYS CD C 29.565 0.058 1 531 53 53 LYS CE C 42.133 0.039 1 532 53 53 LYS N N 127.671 0.014 1 533 54 54 MET H H 8.156 0.001 1 534 54 54 MET HA H 4.565 0.002 1 535 54 54 MET HB2 H 1.850 0.006 2 536 54 54 MET HB3 H 1.981 0.002 2 537 54 54 MET HG2 H 2.735 0.004 2 538 54 54 MET HG3 H 2.110 0.005 2 539 54 54 MET HE H 1.841 0.003 1 540 54 54 MET C C 178.812 . 1 541 54 54 MET CA C 55.632 0.067 1 542 54 54 MET CG C 31.000 0.035 1 543 54 54 MET CE C 16.074 0.035 1 544 54 54 MET N N 124.264 0.026 1 545 55 55 ALA H H 8.816 0.001 1 546 55 55 ALA HA H 4.138 0.011 1 547 55 55 ALA HB H 1.463 0.002 1 548 55 55 ALA C C 178.775 . 1 549 55 55 ALA CA C 55.027 0.074 1 550 55 55 ALA CB C 19.320 0.038 1 551 55 55 ALA N N 119.401 0.019 1 552 56 56 VAL H H 7.126 0.005 1 553 56 56 VAL HA H 4.558 0.006 1 554 56 56 VAL HB H 2.525 0.003 1 555 56 56 VAL HG1 H 0.915 0.006 2 556 56 56 VAL HG2 H 0.987 0.003 2 557 56 56 VAL C C 175.044 . 1 558 56 56 VAL CA C 60.196 0.096 1 559 56 56 VAL CB C 31.832 0.03 1 560 56 56 VAL CG1 C 21.522 0.036 2 561 56 56 VAL CG2 C 19.011 0.03 2 562 56 56 VAL N N 106.427 0.018 1 563 57 57 CYS H H 7.407 0.005 1 564 57 57 CYS HB2 H 2.712 0.002 1 565 57 57 CYS HB3 H 2.712 0.002 1 566 57 57 CYS C C 173.804 . 1 567 57 57 CYS CA C 58.190 0.005 1 568 57 57 CYS CB C 30.086 0.029 1 569 57 57 CYS N N 120.020 0.005 1 570 58 58 GLU H H 8.802 0.007 1 571 58 58 GLU HB2 H 1.866 0.004 2 572 58 58 GLU HB3 H 1.952 0.003 2 573 58 58 GLU HG2 H 2.257 0.001 2 574 58 58 GLU HG3 H 2.077 0.005 2 575 58 58 GLU C C 175.057 . 1 576 58 58 GLU CA C 54.953 0.006 1 577 58 58 GLU CB C 31.854 0.046 1 578 58 58 GLU CG C 35.870 0.061 1 579 58 58 GLU N N 124.517 0.025 1 580 59 59 ILE H H 8.698 0.003 1 581 59 59 ILE HA H 4.616 0.002 1 582 59 59 ILE HB H 1.628 0.005 1 583 59 59 ILE HG12 H 1.468 0.02 2 584 59 59 ILE HG13 H 0.747 0.02 2 585 59 59 ILE HG2 H 0.719 0.002 1 586 59 59 ILE HD1 H 0.672 0.001 1 587 59 59 ILE C C 175.506 . 1 588 59 59 ILE CA C 60.684 0.053 1 589 59 59 ILE CB C 39.690 0.03 1 590 59 59 ILE CG1 C 27.758 0.017 1 591 59 59 ILE CG2 C 14.712 0.036 1 592 59 59 ILE CD1 C 17.532 0.04 1 593 59 59 ILE N N 124.328 0.011 1 594 60 60 LYS H H 9.193 0.004 1 595 60 60 LYS HB2 H 1.621 0.004 2 596 60 60 LYS HB3 H 1.752 0.009 2 597 60 60 LYS HG2 H 1.307 0.008 2 598 60 60 LYS HG3 H 1.202 0.004 2 599 60 60 LYS HD2 H 1.588 0.003 1 600 60 60 LYS HD3 H 1.588 0.003 1 601 60 60 LYS HE2 H 2.878 0.002 2 602 60 60 LYS HE3 H 2.839 0.001 2 603 60 60 LYS C C 175.590 . 1 604 60 60 LYS CA C 54.620 0.008 1 605 60 60 LYS CB C 34.844 0.032 1 606 60 60 LYS CG C 24.706 0.03 1 607 60 60 LYS CD C 29.021 0.027 1 608 60 60 LYS CE C 42.018 0.036 1 609 60 60 LYS N N 128.368 0.017 1 610 61 61 VAL H H 8.793 0.006 1 611 61 61 VAL HA H 4.002 0.014 1 612 61 61 VAL HB H 2.073 0.008 1 613 61 61 VAL HG1 H 0.902 0.002 2 614 61 61 VAL HG2 H 0.900 0.004 2 615 61 61 VAL C C 175.339 . 1 616 61 61 VAL CA C 62.356 0.097 1 617 61 61 VAL CB C 33.123 0.06 1 618 61 61 VAL CG1 C 21.367 0.048 2 619 61 61 VAL CG2 C 22.117 0.069 2 620 61 61 VAL N N 125.010 0.014 1 621 62 62 HIS H H 7.462 0.006 1 622 62 62 HIS HA H 4.323 0.003 1 623 62 62 HIS HB2 H 2.799 0.004 2 624 62 62 HIS HB3 H 3.520 0.012 2 625 62 62 HIS HE1 H 7.875 0.02 1 626 62 62 HIS CA C 58.696 0.124 1 627 62 62 HIS CB C 32.870 0.056 1 628 62 62 HIS N N 128.494 0.022 1 629 63 63 SER HA H 4.217 0.02 1 630 63 63 SER HB2 H 3.839 0.022 2 631 63 63 SER HB3 H 3.859 0.013 2 632 63 63 SER CA C 60.341 . 1 633 63 63 SER CB C 63.582 0.032 1 634 64 64 ALA HA H 4.567 0.013 1 635 64 64 ALA HB H 1.453 0.004 1 636 64 64 ALA C C 176.765 . 1 637 64 64 ALA CA C 53.098 0.01 1 638 64 64 ALA CB C 20.953 0.057 1 639 65 65 ASP H H 8.969 0.002 1 640 65 65 ASP HB2 H 2.317 0.001 2 641 65 65 ASP HB3 H 2.209 0.005 2 642 65 65 ASP C C 176.373 . 1 643 65 65 ASP CB C 40.931 0.048 1 644 65 65 ASP N N 121.526 0.013 1 645 66 66 ASN H H 8.407 0.002 1 646 66 66 ASN HA H 4.534 0.005 1 647 66 66 ASN HB2 H 2.904 0.005 2 648 66 66 ASN HB3 H 3.088 0.004 2 649 66 66 ASN HD21 H 6.768 0.004 1 650 66 66 ASN HD22 H 7.461 0.005 1 651 66 66 ASN C C 174.154 . 1 652 66 66 ASN CA C 54.138 0.013 1 653 66 66 ASN CB C 37.392 0.031 1 654 66 66 ASN N N 122.414 0.024 1 655 66 66 ASN ND2 N 110.238 0.002 1 656 67 67 THR H H 8.368 0.003 1 657 67 67 THR HA H 4.240 0.007 1 658 67 67 THR HB H 4.422 0.005 1 659 67 67 THR HG2 H 0.840 0.002 1 660 67 67 THR C C 175.932 . 1 661 67 67 THR CA C 62.196 0.087 1 662 67 67 THR CB C 69.977 0.033 1 663 67 67 THR CG2 C 21.959 0.041 1 664 67 67 THR N N 104.908 0.064 1 665 68 68 ARG H H 7.541 0.003 1 666 68 68 ARG HA H 5.055 0.004 1 667 68 68 ARG HB2 H 1.451 0.004 2 668 68 68 ARG HB3 H 2.000 0.006 2 669 68 68 ARG HG2 H 1.320 0.02 2 670 68 68 ARG HG3 H 1.599 0.02 2 671 68 68 ARG HD2 H 2.431 0.005 2 672 68 68 ARG HD3 H 2.851 0.003 2 673 68 68 ARG C C 176.355 . 1 674 68 68 ARG CA C 56.412 0.144 1 675 68 68 ARG CB C 34.378 0.04 1 676 68 68 ARG CG C 27.518 0.046 1 677 68 68 ARG CD C 44.234 0.068 1 678 68 68 ARG N N 122.715 0.009 1 679 69 69 MET H H 9.035 0.002 1 680 69 69 MET HA H 5.025 0.002 1 681 69 69 MET HB2 H 1.937 0.009 1 682 69 69 MET HB3 H 1.937 0.009 1 683 69 69 MET HE H 1.611 0.001 1 684 69 69 MET C C 172.526 . 1 685 69 69 MET CA C 55.311 0.063 1 686 69 69 MET CB C 37.154 0.045 1 687 69 69 MET CE C 18.474 0.02 1 688 69 69 MET N N 120.293 0.016 1 689 70 70 GLU H H 9.045 0.002 1 690 70 70 GLU HA H 5.398 0.005 1 691 70 70 GLU HB2 H 2.007 0.004 1 692 70 70 GLU HB3 H 2.001 0.017 1 693 70 70 GLU HG2 H 2.203 0.002 2 694 70 70 GLU HG3 H 2.128 0.003 2 695 70 70 GLU C C 173.671 . 1 696 70 70 GLU CA C 54.472 0.077 1 697 70 70 GLU CB C 33.851 0.058 1 698 70 70 GLU CG C 32.066 0.04 1 699 70 70 GLU N N 121.814 0.016 1 700 71 71 LEU H H 8.695 0.006 1 701 71 71 LEU HA H 5.177 0.007 1 702 71 71 LEU HB2 H 1.502 0.007 2 703 71 71 LEU HB3 H 1.267 0.006 2 704 71 71 LEU HG H 1.500 0.008 1 705 71 71 LEU HD1 H 0.602 0.003 2 706 71 71 LEU HD2 H 0.680 0.003 2 707 71 71 LEU C C 175.506 . 1 708 71 71 LEU CA C 53.288 0.075 1 709 71 71 LEU CB C 43.749 0.075 1 710 71 71 LEU CG C 27.846 0.054 1 711 71 71 LEU CD1 C 25.695 0.052 2 712 71 71 LEU CD2 C 25.026 0.04 2 713 71 71 LEU N N 123.399 0.011 1 714 72 72 ILE H H 8.978 0.004 1 715 72 72 ILE HA H 4.253 0.005 1 716 72 72 ILE HB H 1.667 0.003 1 717 72 72 ILE HG12 H 0.428 0.007 2 718 72 72 ILE HG13 H 1.098 0.002 2 719 72 72 ILE HG2 H 0.594 0.003 1 720 72 72 ILE HD1 H 0.609 0.019 1 721 72 72 ILE C C 175.469 . 1 722 72 72 ILE CA C 60.828 0.074 1 723 72 72 ILE CB C 39.898 0.071 1 724 72 72 ILE CG1 C 27.341 0.058 1 725 72 72 ILE CG2 C 14.013 0.074 1 726 72 72 ILE CD1 C 17.600 0.042 1 727 72 72 ILE N N 124.314 0.012 1 728 73 73 ILE H H 8.625 0.004 1 729 73 73 ILE HB H 1.772 0.003 1 730 73 73 ILE HG12 H 1.025 0.004 2 731 73 73 ILE HG13 H 1.435 0.004 2 732 73 73 ILE HG2 H 0.778 0.011 1 733 73 73 ILE HD1 H 0.890 0.005 1 734 73 73 ILE CB C 40.058 0.043 1 735 73 73 ILE CG1 C 27.295 0.024 1 736 73 73 ILE CG2 C 14.533 0.052 1 737 73 73 ILE CD1 C 17.728 0.04 1 738 73 73 ILE N N 129.140 0.014 1 739 74 74 PRO HA H 4.228 0.009 1 740 74 74 PRO HB2 H 2.313 0.003 2 741 74 74 PRO HB3 H 1.933 0.004 2 742 74 74 PRO HG2 H 1.968 0.005 2 743 74 74 PRO HG3 H 2.157 0.003 2 744 74 74 PRO HD2 H 4.045 0.004 2 745 74 74 PRO HD3 H 3.708 0.005 2 746 74 74 PRO CA C 64.456 0.07 1 747 74 74 PRO CB C 31.773 0.081 1 748 74 74 PRO CG C 27.767 0.042 1 749 74 74 PRO CD C 51.759 0.029 1 750 75 75 GLY H H 8.703 0.02 1 751 75 75 GLY HA2 H 4.225 0.001 2 752 75 75 GLY HA3 H 3.719 0.02 2 753 75 75 GLY C C 174.005 . 1 754 75 75 GLY CA C 45.558 0.02 1 755 75 75 GLY N N 112.573 . 1 756 76 76 GLU H H 8.197 0.01 1 757 76 76 GLU HG2 H 2.146 0.004 2 758 76 76 GLU HG3 H 2.248 0.004 2 759 76 76 GLU C C 175.916 . 1 760 76 76 GLU CA C 56.271 0.008 1 761 76 76 GLU CG C 36.080 0.036 1 762 76 76 GLU N N 119.016 0.009 1 763 77 77 GLN H H 8.285 0.002 1 764 77 77 GLN HA H 4.525 0.001 1 765 77 77 GLN HB2 H 1.823 0.009 2 766 77 77 GLN HB3 H 1.912 0.002 2 767 77 77 GLN HG2 H 2.301 0.005 1 768 77 77 GLN HG3 H 2.301 0.005 1 769 77 77 GLN HE21 H 7.569 0.002 1 770 77 77 GLN HE22 H 6.931 0.009 1 771 77 77 GLN CA C 55.704 0.092 1 772 77 77 GLN CB C 30.981 0.0 1 773 77 77 GLN CG C 34.025 0.036 1 774 77 77 GLN N N 118.255 0.017 1 775 77 77 GLN NE2 N 112.242 0.0 1 776 78 78 HIS H H 8.560 0.02 1 777 78 78 HIS C C 173.839 . 1 778 78 78 HIS CA C 55.485 . 1 779 78 78 HIS N N 121.575 . 1 780 79 79 PHE H H 9.087 0.003 1 781 79 79 PHE HB2 H 2.895 0.006 2 782 79 79 PHE HB3 H 3.276 0.007 2 783 79 79 PHE HD1 H 7.136 0.006 3 784 79 79 PHE HD2 H 7.136 0.006 3 785 79 79 PHE C C 174.351 . 1 786 79 79 PHE CA C 56.285 . 1 787 79 79 PHE CB C 40.770 0.069 1 788 79 79 PHE N N 125.005 0.021 1 789 80 80 TYR H H 8.866 0.001 1 790 80 80 TYR HA H 5.177 0.004 1 791 80 80 TYR HB2 H 2.998 0.002 2 792 80 80 TYR HB3 H 3.175 0.008 2 793 80 80 TYR C C 175.253 . 1 794 80 80 TYR CA C 56.763 0.053 1 795 80 80 TYR CB C 39.769 0.063 1 796 80 80 TYR N N 124.361 0.009 1 797 81 81 MET H H 8.836 0.005 1 798 81 81 MET HA H 5.953 0.006 1 799 81 81 MET HB2 H 1.725 0.005 2 800 81 81 MET HB3 H 1.654 0.004 2 801 81 81 MET HG2 H 1.997 0.005 2 802 81 81 MET HG3 H 2.162 0.005 2 803 81 81 MET HE H 1.276 0.001 1 804 81 81 MET C C 175.038 . 1 805 81 81 MET CA C 54.451 0.077 1 806 81 81 MET CB C 38.697 0.059 1 807 81 81 MET CG C 31.920 0.048 1 808 81 81 MET CE C 17.187 0.027 1 809 81 81 MET N N 120.306 0.012 1 810 82 82 LYS H H 9.098 0.003 1 811 82 82 LYS HB2 H 0.969 0.012 2 812 82 82 LYS HB3 H 0.672 0.007 2 813 82 82 LYS HG2 H 0.707 0.004 1 814 82 82 LYS HG3 H 0.707 0.004 1 815 82 82 LYS HD2 H -0.015 0.009 2 816 82 82 LYS HD3 H 0.250 0.005 2 817 82 82 LYS HE2 H 1.771 0.003 2 818 82 82 LYS HE3 H 1.876 0.002 2 819 82 82 LYS C C 174.355 . 1 820 82 82 LYS CA C 55.350 0.015 1 821 82 82 LYS CB C 36.179 0.043 1 822 82 82 LYS CG C 23.881 0.041 1 823 82 82 LYS CD C 28.511 0.041 1 824 82 82 LYS CE C 40.993 0.049 1 825 82 82 LYS N N 121.222 0.006 1 826 83 83 ALA H H 8.732 0.003 1 827 83 83 ALA HA H 4.760 0.02 1 828 83 83 ALA HB H 1.428 0.005 1 829 83 83 ALA C C 177.120 . 1 830 83 83 ALA CA C 49.943 0.008 1 831 83 83 ALA CB C 21.326 0.039 1 832 83 83 ALA N N 126.680 0.015 1 833 84 84 VAL H H 9.088 0.002 1 834 84 84 VAL HA H 3.815 0.002 1 835 84 84 VAL HB H 2.167 0.002 1 836 84 84 VAL HG1 H 1.105 0.003 2 837 84 84 VAL HG2 H 1.071 0.007 2 838 84 84 VAL C C 175.637 . 1 839 84 84 VAL CA C 64.889 0.074 1 840 84 84 VAL CB C 32.025 0.025 1 841 84 84 VAL CG1 C 21.045 0.012 2 842 84 84 VAL CG2 C 21.075 0.023 2 843 84 84 VAL N N 115.360 0.009 1 844 85 85 ASN H H 7.255 0.003 1 845 85 85 ASN HA H 4.445 0.003 1 846 85 85 ASN HB2 H 3.196 0.02 2 847 85 85 ASN HB3 H 3.108 0.02 2 848 85 85 ASN HD21 H 6.972 0.02 1 849 85 85 ASN HD22 H 7.595 0.02 1 850 85 85 ASN CA C 52.228 0.06 1 851 85 85 ASN CB C 39.666 0.065 1 852 85 85 ASN N N 109.626 0.006 1 853 85 85 ASN ND2 N 113.564 0.01 1 854 86 86 ALA H H 8.640 0.02 1 855 86 86 ALA HA H 4.174 0.006 1 856 86 86 ALA HB H 1.377 0.004 1 857 86 86 ALA C C 180.174 . 1 858 86 86 ALA CA C 55.112 0.031 1 859 86 86 ALA CB C 18.729 0.044 1 860 86 86 ALA N N 122.120 . 1 861 87 87 ALA H H 8.360 0.001 1 862 87 87 ALA HA H 4.181 0.002 1 863 87 87 ALA HB H 1.445 0.002 1 864 87 87 ALA C C 181.170 . 1 865 87 87 ALA CA C 55.166 0.088 1 866 87 87 ALA CB C 17.654 0.023 1 867 87 87 ALA N N 124.182 0.037 1 868 88 88 GLU H H 8.720 0.002 1 869 88 88 GLU HA H 4.238 0.006 1 870 88 88 GLU HB2 H 2.067 0.003 2 871 88 88 GLU HB3 H 2.293 0.004 2 872 88 88 GLU HG2 H 2.525 0.002 1 873 88 88 GLU HG3 H 2.525 0.002 1 874 88 88 GLU C C 178.862 . 1 875 88 88 GLU CA C 59.248 0.077 1 876 88 88 GLU CB C 29.937 0.02 1 877 88 88 GLU CG C 36.931 0.047 1 878 88 88 GLU N N 119.969 0.005 1 879 89 89 ARG H H 7.908 0.004 1 880 89 89 ARG HA H 3.759 0.004 1 881 89 89 ARG HB2 H 1.678 0.005 2 882 89 89 ARG HB3 H 2.329 0.012 2 883 89 89 ARG C C 177.540 . 1 884 89 89 ARG CA C 61.154 0.07 1 885 89 89 ARG CB C 29.703 0.036 1 886 89 89 ARG N N 119.258 0.008 1 887 90 90 GLN H H 8.030 0.002 1 888 90 90 GLN HA H 4.009 0.003 1 889 90 90 GLN HB2 H 2.211 0.006 2 890 90 90 GLN HB3 H 2.246 0.003 2 891 90 90 GLN HG2 H 2.459 0.006 2 892 90 90 GLN HG3 H 2.490 0.005 2 893 90 90 GLN HE21 H 6.831 0.003 1 894 90 90 GLN HE22 H 7.307 0.01 1 895 90 90 GLN C C 177.400 . 1 896 90 90 GLN CA C 59.104 0.06 1 897 90 90 GLN CB C 27.780 0.031 1 898 90 90 GLN CG C 32.962 0.055 1 899 90 90 GLN N N 118.561 0.006 1 900 90 90 GLN NE2 N 111.445 0.001 1 901 91 91 ARG H H 7.673 0.003 1 902 91 91 ARG HA H 3.938 0.003 1 903 91 91 ARG HB2 H 1.785 0.011 2 904 91 91 ARG HB3 H 1.869 0.004 2 905 91 91 ARG HG2 H 1.744 0.003 2 906 91 91 ARG HG3 H 1.471 0.003 2 907 91 91 ARG HD2 H 3.177 0.002 1 908 91 91 ARG HD3 H 3.177 0.002 1 909 91 91 ARG C C 179.997 . 1 910 91 91 ARG CA C 59.787 0.064 1 911 91 91 ARG CB C 30.409 0.035 1 912 91 91 ARG CG C 27.942 0.019 1 913 91 91 ARG CD C 43.672 0.058 1 914 91 91 ARG N N 118.108 0.005 1 915 92 92 TRP H H 7.863 0.004 1 916 92 92 TRP HA H 4.093 0.004 1 917 92 92 TRP HB2 H 3.195 0.006 2 918 92 92 TRP HB3 H 2.873 0.004 2 919 92 92 TRP HD1 H 7.234 0.013 1 920 92 92 TRP HE1 H 10.578 0.0 1 921 92 92 TRP HE3 H 7.101 0.004 1 922 92 92 TRP HZ2 H 6.603 0.004 1 923 92 92 TRP HZ3 H 6.575 0.02 1 924 92 92 TRP C C 178.123 . 1 925 92 92 TRP CA C 61.653 0.076 1 926 92 92 TRP CB C 28.981 0.059 1 927 92 92 TRP N N 119.458 0.017 1 928 92 92 TRP NE1 N 130.545 . 1 929 93 93 LEU H H 8.974 0.005 1 930 93 93 LEU HA H 3.957 0.008 1 931 93 93 LEU HB2 H 1.469 0.002 2 932 93 93 LEU HB3 H 1.924 0.004 2 933 93 93 LEU HG H 1.855 0.001 1 934 93 93 LEU HD1 H 0.842 0.002 2 935 93 93 LEU HD2 H 0.765 0.004 2 936 93 93 LEU C C 180.904 . 1 937 93 93 LEU CA C 58.720 0.061 1 938 93 93 LEU CB C 41.501 0.04 1 939 93 93 LEU CG C 26.604 0.031 1 940 93 93 LEU CD1 C 26.402 0.072 2 941 93 93 LEU CD2 C 23.829 0.037 2 942 93 93 LEU N N 120.008 0.002 1 943 94 94 VAL H H 8.189 0.004 1 944 94 94 VAL HA H 3.661 0.002 1 945 94 94 VAL HB H 2.062 0.003 1 946 94 94 VAL HG1 H 0.904 0.003 2 947 94 94 VAL HG2 H 1.074 0.002 2 948 94 94 VAL C C 178.715 . 1 949 94 94 VAL CA C 66.320 0.073 1 950 94 94 VAL CB C 31.862 0.024 1 951 94 94 VAL CG1 C 21.004 0.103 2 952 94 94 VAL CG2 C 22.773 0.017 2 953 94 94 VAL N N 120.390 0.008 1 954 95 95 ALA H H 7.281 0.003 1 955 95 95 ALA HA H 4.090 0.003 1 956 95 95 ALA HB H 1.261 0.003 1 957 95 95 ALA C C 180.143 . 1 958 95 95 ALA CA C 55.408 0.068 1 959 95 95 ALA CB C 18.829 0.024 1 960 95 95 ALA N N 123.931 0.015 1 961 96 96 LEU H H 9.338 0.005 1 962 96 96 LEU HA H 3.984 0.004 1 963 96 96 LEU HB2 H 1.363 0.004 2 964 96 96 LEU HB3 H 1.898 0.005 2 965 96 96 LEU HG H 2.271 0.017 1 966 96 96 LEU HD1 H 1.096 0.002 2 967 96 96 LEU HD2 H 0.790 0.004 2 968 96 96 LEU C C 179.370 . 1 969 96 96 LEU CA C 57.757 0.07 1 970 96 96 LEU CB C 41.838 0.055 1 971 96 96 LEU CG C 26.871 0.042 1 972 96 96 LEU CD1 C 24.205 0.032 2 973 96 96 LEU CD2 C 26.127 0.043 2 974 96 96 LEU N N 118.121 0.012 1 975 97 97 GLY H H 8.228 0.004 1 976 97 97 GLY HA2 H 3.798 0.006 2 977 97 97 GLY HA3 H 3.921 0.005 2 978 97 97 GLY C C 176.391 . 1 979 97 97 GLY CA C 46.627 0.072 1 980 97 97 GLY N N 105.829 0.006 1 981 98 98 SER H H 7.991 0.004 1 982 98 98 SER HA H 4.353 0.006 1 983 98 98 SER HB2 H 3.976 0.016 2 984 98 98 SER HB3 H 3.957 0.005 2 985 98 98 SER C C 176.016 . 1 986 98 98 SER CA C 60.876 0.098 1 987 98 98 SER CB C 63.110 0.032 1 988 98 98 SER N N 117.592 0.02 1 989 99 99 SER H H 7.966 0.001 1 990 99 99 SER HA H 4.334 0.003 1 991 99 99 SER HB2 H 3.965 0.011 2 992 99 99 SER HB3 H 3.910 0.015 2 993 99 99 SER C C 175.349 . 1 994 99 99 SER CA C 60.584 0.155 1 995 99 99 SER CB C 63.867 0.075 1 996 99 99 SER N N 116.943 0.019 1 997 100 100 LYS H H 7.708 0.001 1 998 100 100 LYS HA H 4.063 0.011 1 999 100 100 LYS HB2 H 1.943 0.007 2 1000 100 100 LYS HB3 H 1.770 0.004 2 1001 100 100 LYS HG2 H 1.584 0.002 2 1002 100 100 LYS HG3 H 1.372 0.003 2 1003 100 100 LYS HD2 H 1.697 0.001 2 1004 100 100 LYS HD3 H 1.748 0.02 2 1005 100 100 LYS HE2 H 3.076 0.006 2 1006 100 100 LYS HE3 H 3.106 0.002 2 1007 100 100 LYS C C 176.818 . 1 1008 100 100 LYS CA C 57.839 0.125 1 1009 100 100 LYS CB C 32.238 0.056 1 1010 100 100 LYS CG C 24.757 0.037 1 1011 100 100 LYS CD C 28.937 0.045 1 1012 100 100 LYS CE C 42.030 0.033 1 1013 100 100 LYS N N 119.689 0.019 1 1014 101 101 ALA H H 7.826 0.002 1 1015 101 101 ALA HA H 4.291 0.003 1 1016 101 101 ALA HB H 1.424 0.003 1 1017 101 101 ALA C C 177.833 . 1 1018 101 101 ALA CA C 53.194 0.07 1 1019 101 101 ALA CB C 19.071 0.06 1 1020 101 101 ALA N N 122.140 0.007 1 1021 102 102 CYS H H 7.997 0.003 1 1022 102 102 CYS HA H 4.454 0.004 1 1023 102 102 CYS HB2 H 2.962 0.001 1 1024 102 102 CYS HB3 H 2.962 0.001 1 1025 102 102 CYS C C 174.839 . 1 1026 102 102 CYS CA C 59.257 0.125 1 1027 102 102 CYS CB C 27.686 0.031 1 1028 102 102 CYS N N 117.529 0.009 1 1029 103 103 LEU H H 8.201 0.006 1 1030 103 103 LEU HA H 4.475 0.003 1 1031 103 103 LEU HB2 H 1.623 0.005 2 1032 103 103 LEU HB3 H 1.724 0.003 2 1033 103 103 LEU HG H 1.718 0.005 1 1034 103 103 LEU HD1 H 0.872 0.001 2 1035 103 103 LEU HD2 H 0.924 0.002 2 1036 103 103 LEU C C 177.470 . 1 1037 103 103 LEU CA C 55.411 0.09 1 1038 103 103 LEU CB C 42.307 0.021 1 1039 103 103 LEU CG C 27.018 0.041 1 1040 103 103 LEU CD1 C 23.452 0.06 2 1041 103 103 LEU CD2 C 25.414 0.082 2 1042 103 103 LEU N N 124.244 0.018 1 1043 104 104 THR H H 8.084 0.001 1 1044 104 104 THR HA H 4.359 0.002 1 1045 104 104 THR HB H 4.245 0.004 1 1046 104 104 THR HG2 H 1.192 0.003 1 1047 104 104 THR C C 174.069 . 1 1048 104 104 THR CA C 61.954 0.076 1 1049 104 104 THR CB C 69.880 0.077 1 1050 104 104 THR CG2 C 21.668 0.045 1 1051 104 104 THR N N 114.544 0.016 1 1052 105 105 ASP H H 8.340 0.001 1 1053 105 105 ASP HB2 H 2.646 0.003 2 1054 105 105 ASP HB3 H 2.754 0.004 2 1055 105 105 ASP C C 176.348 . 1 1056 105 105 ASP CA C 54.445 0.004 1 1057 105 105 ASP CB C 41.245 0.05 1 1058 105 105 ASP N N 123.310 0.02 1 1059 106 106 THR H H 8.127 0.002 1 1060 106 106 THR HA H 4.329 0.001 1 1061 106 106 THR HB H 4.255 0.005 1 1062 106 106 THR HG2 H 1.190 0.002 1 1063 106 106 THR C C 174.532 . 1 1064 106 106 THR CA C 62.010 0.068 1 1065 106 106 THR CB C 69.646 0.028 1 1066 106 106 THR CG2 C 21.614 0.051 1 1067 106 106 THR N N 115.066 0.008 1 1068 107 107 ARG H H 8.358 0.001 1 1069 107 107 ARG HA H 4.419 0.006 1 1070 107 107 ARG HB2 H 1.821 0.009 2 1071 107 107 ARG HB3 H 1.913 0.002 2 1072 107 107 ARG C C 175.750 . 1 1073 107 107 ARG CA C 56.332 0.098 1 1074 107 107 ARG CB C 30.732 0.062 1 1075 107 107 ARG N N 124.233 0.036 1 1076 108 108 THR H H 7.804 0.001 1 1077 108 108 THR HA H 4.131 0.002 1 1078 108 108 THR HB H 4.222 0.0 1 1079 108 108 THR HG2 H 1.148 0.004 1 1080 108 108 THR CA C 63.167 0.017 1 1081 108 108 THR CB C 70.707 0.009 1 1082 108 108 THR CG2 C 21.990 0.03 1 1083 108 108 THR N N 120.534 0.006 1 stop_ save_