data_25515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the non-phosphorylated J-domain of Human Cysteine String Protein (CSP) ; _BMRB_accession_number 25515 _BMRB_flat_file_name bmr25515.str _Entry_type original _Submission_date 2015-03-04 _Accession_date 2015-03-04 _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 Patel Pryank . . 2 Lian Lu-Yun . . 3 Morgan Alan . . 4 Burgoyne Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 555 "13C chemical shifts" 410 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 update BMRB 'update entry citation' 2016-07-11 original author 'original release' stop_ _Original_release_date 2016-07-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Phosphorylation of Cysteine String Protein Triggers a Major Conformational Switch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27452402 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel Pryank . . 2 Prescott Gerald R. . 3 Burgoyne Robert D. . 4 Lian Lu-Yun . . 5 Morgan Alan . . stop_ _Journal_abbreviation Structure _Journal_volume 24 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1380 _Page_last 1386 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'non-phosphorylated J-domain of Human Cysteine String Protein (CSP)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 DnaJ_domain_of_cysteine-string_protein _Molecular_mass 11904.328 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MRSPGMADQRQRSLSTSGES LYHVLGLDKNATSDDIKKSY RKLALKYHPDKNPDNPEAAD KFKEINNAHAILTDATKRNI YDKYGSLGLYVAEQFGEENV NTYFV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 MET 2 -3 ARG 3 -2 SER 4 -1 PRO 5 0 GLY 6 1 MET 7 2 ALA 8 3 ASP 9 4 GLN 10 5 ARG 11 6 GLN 12 7 ARG 13 8 SER 14 9 LEU 15 10 SER 16 11 THR 17 12 SER 18 13 GLY 19 14 GLU 20 15 SER 21 16 LEU 22 17 TYR 23 18 HIS 24 19 VAL 25 20 LEU 26 21 GLY 27 22 LEU 28 23 ASP 29 24 LYS 30 25 ASN 31 26 ALA 32 27 THR 33 28 SER 34 29 ASP 35 30 ASP 36 31 ILE 37 32 LYS 38 33 LYS 39 34 SER 40 35 TYR 41 36 ARG 42 37 LYS 43 38 LEU 44 39 ALA 45 40 LEU 46 41 LYS 47 42 TYR 48 43 HIS 49 44 PRO 50 45 ASP 51 46 LYS 52 47 ASN 53 48 PRO 54 49 ASP 55 50 ASN 56 51 PRO 57 52 GLU 58 53 ALA 59 54 ALA 60 55 ASP 61 56 LYS 62 57 PHE 63 58 LYS 64 59 GLU 65 60 ILE 66 61 ASN 67 62 ASN 68 63 ALA 69 64 HIS 70 65 ALA 71 66 ILE 72 67 LEU 73 68 THR 74 69 ASP 75 70 ALA 76 71 THR 77 72 LYS 78 73 ARG 79 74 ASN 80 75 ILE 81 76 TYR 82 77 ASP 83 78 LYS 84 79 TYR 85 80 GLY 86 81 SER 87 82 LEU 88 83 GLY 89 84 LEU 90 85 TYR 91 86 VAL 92 87 ALA 93 88 GLU 94 89 GLN 95 90 PHE 96 91 GLY 97 92 GLU 98 93 GLU 99 94 ASN 100 95 VAL 101 96 ASN 102 97 THR 103 98 TYR 104 99 PHE 105 100 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 . 'pE-Sumo Pro Kan' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM [U-15N] MES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-13C; U-15N]' MES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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 . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_HBHANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 0.15 . M pH 6.5 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HBHANH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 7 ALA HA H 4.291 0.004 . 2 2 7 ALA HB H 1.320 0.003 . 3 2 7 ALA C C 175.019 0.002 . 4 2 7 ALA CA C 52.571 0.005 . 5 2 7 ALA CB C 19.119 0.057 . 6 3 8 ASP H H 8.336 0.003 . 7 3 8 ASP HA H 4.485 0.006 . 8 3 8 ASP HB2 H 2.626 0.016 . 9 3 8 ASP HB3 H 2.616 0.007 . 10 3 8 ASP C C 175.549 0.000 . 11 3 8 ASP CA C 54.252 0.014 . 12 3 8 ASP CB C 41.232 0.011 . 13 3 8 ASP N N 120.192 0.036 . 14 4 9 GLN H H 8.404 0.001 . 15 4 9 GLN HA H 4.202 0.013 . 16 4 9 GLN HB2 H 2.090 0.007 . 17 4 9 GLN HB3 H 1.923 0.008 . 18 4 9 GLN HG2 H 2.294 0.007 . 19 4 9 GLN HG3 H 2.294 0.007 . 20 4 9 GLN HE21 H 7.449 0.000 . 21 4 9 GLN HE22 H 6.793 0.003 . 22 4 9 GLN C C 175.579 0.000 . 23 4 9 GLN CA C 56.326 0.160 . 24 4 9 GLN CB C 29.117 0.048 . 25 4 9 GLN CG C 33.782 0.014 . 26 4 9 GLN N N 121.286 0.013 . 27 4 9 GLN NE2 N 112.458 0.090 . 28 5 10 ARG H H 8.281 0.007 . 29 5 10 ARG HA H 4.164 0.003 . 30 5 10 ARG HB2 H 1.770 0.011 . 31 5 10 ARG HB3 H 1.770 0.011 . 32 5 10 ARG HG2 H 1.550 0.010 . 33 5 10 ARG HG3 H 1.550 0.010 . 34 5 10 ARG HD2 H 3.110 0.014 . 35 5 10 ARG HD3 H 3.110 0.014 . 36 5 10 ARG C C 175.327 0.000 . 37 5 10 ARG CA C 56.776 0.018 . 38 5 10 ARG CB C 30.511 0.063 . 39 5 10 ARG CG C 27.072 0.026 . 40 5 10 ARG CD C 43.363 0.090 . 41 5 10 ARG N N 121.138 0.042 . 42 6 11 GLN H H 8.253 0.003 . 43 6 11 GLN HA H 4.189 0.018 . 44 6 11 GLN HB2 H 2.017 0.026 . 45 6 11 GLN HB3 H 1.928 0.007 . 46 6 11 GLN HG2 H 2.288 0.010 . 47 6 11 GLN HG3 H 2.288 0.010 . 48 6 11 GLN HE21 H 7.451 0.002 . 49 6 11 GLN HE22 H 6.786 0.009 . 50 6 11 GLN C C 175.838 0.000 . 51 6 11 GLN CA C 56.208 0.018 . 52 6 11 GLN CB C 29.131 0.128 . 53 6 11 GLN CG C 33.787 0.016 . 54 6 11 GLN N N 120.348 0.013 . 55 6 11 GLN NE2 N 112.281 0.032 . 56 7 12 ARG H H 8.211 0.023 . 57 7 12 ARG HA H 4.241 0.017 . 58 7 12 ARG HB2 H 1.761 0.019 . 59 7 12 ARG HB3 H 1.687 0.013 . 60 7 12 ARG HG2 H 1.542 0.013 . 61 7 12 ARG HG3 H 1.542 0.013 . 62 7 12 ARG HD2 H 3.088 0.016 . 63 7 12 ARG HD3 H 3.084 0.014 . 64 7 12 ARG C C 175.708 0.000 . 65 7 12 ARG CA C 56.336 0.012 . 66 7 12 ARG CB C 30.771 0.104 . 67 7 12 ARG CG C 27.078 0.030 . 68 7 12 ARG CD C 43.327 0.033 . 69 7 12 ARG N N 121.761 0.012 . 70 8 13 SER H H 8.220 0.002 . 71 8 13 SER HA H 4.384 0.006 . 72 8 13 SER HB2 H 3.791 0.003 . 73 8 13 SER HB3 H 3.791 0.003 . 74 8 13 SER C C 177.569 0.000 . 75 8 13 SER CA C 58.298 0.026 . 76 8 13 SER CB C 63.786 0.058 . 77 8 13 SER N N 116.450 0.020 . 78 9 14 LEU H H 8.091 0.007 . 79 9 14 LEU HA H 4.354 0.013 . 80 9 14 LEU HB2 H 1.518 0.010 . 81 9 14 LEU HB3 H 1.406 0.050 . 82 9 14 LEU HG H 1.026 0.016 . 83 9 14 LEU HD1 H 0.702 0.009 . 84 9 14 LEU HD2 H 0.680 0.016 . 85 9 14 LEU C C 174.915 0.013 . 86 9 14 LEU CA C 54.976 0.093 . 87 9 14 LEU CB C 42.678 0.009 . 88 9 14 LEU CG C 24.716 0.135 . 89 9 14 LEU CD1 C 23.395 0.014 . 90 9 14 LEU CD2 C 25.227 0.054 . 91 9 14 LEU N N 123.709 0.010 . 92 10 15 SER H H 8.187 0.003 . 93 10 15 SER HA H 4.561 0.015 . 94 10 15 SER HB2 H 3.913 0.015 . 95 10 15 SER HB3 H 3.815 0.032 . 96 10 15 SER C C 177.096 0.000 . 97 10 15 SER CA C 58.016 0.030 . 98 10 15 SER CB C 64.062 0.159 . 99 10 15 SER N N 115.478 0.039 . 100 11 16 THR H H 8.180 0.003 . 101 11 16 THR HA H 4.516 0.007 . 102 11 16 THR HB H 4.355 0.002 . 103 11 16 THR HG2 H 1.186 0.008 . 104 11 16 THR C C 177.232 0.013 . 105 11 16 THR CA C 61.740 0.081 . 106 11 16 THR CB C 69.478 0.012 . 107 11 16 THR CG2 C 21.879 0.021 . 108 11 16 THR N N 114.393 0.018 . 109 12 17 SER H H 8.171 0.005 . 110 12 17 SER HA H 4.391 0.014 . 111 12 17 SER HB2 H 3.880 0.019 . 112 12 17 SER HB3 H 3.814 0.015 . 113 12 17 SER C C 176.856 0.000 . 114 12 17 SER CA C 58.537 0.053 . 115 12 17 SER CB C 63.915 0.092 . 116 12 17 SER N N 117.125 0.023 . 117 13 18 GLY H H 8.381 0.004 . 118 13 18 GLY HA2 H 3.862 0.015 . 119 13 18 GLY HA3 H 3.769 0.032 . 120 13 18 GLY C C 178.243 0.000 . 121 13 18 GLY CA C 45.480 0.099 . 122 13 18 GLY N N 111.544 0.019 . 123 14 19 GLU H H 8.149 0.005 . 124 14 19 GLU HA H 4.440 0.018 . 125 14 19 GLU HB2 H 1.967 0.033 . 126 14 19 GLU HB3 H 1.828 0.002 . 127 14 19 GLU HG2 H 2.187 0.005 . 128 14 19 GLU HG3 H 2.187 0.005 . 129 14 19 GLU C C 174.876 0.003 . 130 14 19 GLU CA C 56.424 0.016 . 131 14 19 GLU CB C 30.978 0.014 . 132 14 19 GLU CG C 36.351 0.084 . 133 14 19 GLU N N 119.223 0.016 . 134 15 20 SER H H 8.437 0.005 . 135 15 20 SER N N 117.752 0.010 . 136 16 21 LEU H H 8.233 0.004 . 137 16 21 LEU HA H 3.861 0.015 . 138 16 21 LEU HB2 H 0.906 0.013 . 139 16 21 LEU HB3 H 0.808 0.051 . 140 16 21 LEU HG H 1.314 0.021 . 141 16 21 LEU HD1 H 0.494 0.010 . 142 16 21 LEU HD2 H -0.123 0.003 . 143 16 21 LEU C C 174.423 0.000 . 144 16 21 LEU CA C 57.425 0.009 . 145 16 21 LEU CB C 41.676 0.003 . 146 16 21 LEU CG C 26.491 0.018 . 147 16 21 LEU CD1 C 21.839 0.022 . 148 16 21 LEU CD2 C 25.366 0.014 . 149 16 21 LEU N N 121.072 0.009 . 150 17 22 TYR H H 6.929 0.014 . 151 17 22 TYR HA H 3.662 0.011 . 152 17 22 TYR HB2 H 2.569 0.011 . 153 17 22 TYR HB3 H 2.569 0.011 . 154 17 22 TYR HD1 H 6.857 0.013 . 155 17 22 TYR HD2 H 6.857 0.013 . 156 17 22 TYR HE1 H 6.821 0.038 . 157 17 22 TYR HE2 H 6.821 0.038 . 158 17 22 TYR C C 173.256 0.000 . 159 17 22 TYR CA C 61.866 0.018 . 160 17 22 TYR CB C 37.407 0.000 . 161 17 22 TYR CD1 C 132.828 0.083 . 162 17 22 TYR CD2 C 132.828 0.083 . 163 17 22 TYR CE1 C 118.326 0.045 . 164 17 22 TYR CE2 C 118.326 0.045 . 165 17 22 TYR N N 111.961 0.009 . 166 18 23 HIS H H 7.672 0.022 . 167 18 23 HIS HA H 4.439 0.016 . 168 18 23 HIS HB2 H 3.345 0.014 . 169 18 23 HIS HB3 H 3.345 0.014 . 170 18 23 HIS HD2 H 7.278 0.001 . 171 18 23 HIS CA C 58.914 0.029 . 172 18 23 HIS CB C 29.615 0.027 . 173 18 23 HIS CD2 C 119.391 0.021 . 174 18 23 HIS N N 119.254 0.050 . 175 19 24 VAL H H 7.883 0.019 . 176 19 24 VAL HA H 3.705 0.007 . 177 19 24 VAL HB H 2.176 0.005 . 178 19 24 VAL HG1 H 0.990 0.017 . 179 19 24 VAL HG2 H 0.833 0.022 . 180 19 24 VAL C C 175.643 0.000 . 181 19 24 VAL CA C 65.533 0.020 . 182 19 24 VAL CB C 31.465 0.035 . 183 19 24 VAL CG1 C 22.473 0.017 . 184 19 24 VAL CG2 C 21.846 0.094 . 185 19 24 VAL N N 120.746 0.015 . 186 20 25 LEU H H 6.626 0.006 . 187 20 25 LEU HA H 4.361 0.014 . 188 20 25 LEU HB2 H 1.682 0.014 . 189 20 25 LEU HB3 H 1.682 0.014 . 190 20 25 LEU HD1 H 0.839 0.019 . 191 20 25 LEU HD2 H 0.914 0.016 . 192 20 25 LEU C C 175.746 0.017 . 193 20 25 LEU CA C 53.281 0.093 . 194 20 25 LEU CB C 42.900 0.000 . 195 20 25 LEU CD1 C 27.589 0.031 . 196 20 25 LEU CD2 C 22.769 0.174 . 197 20 25 LEU N N 114.576 0.009 . 198 21 26 GLY H H 7.991 0.007 . 199 21 26 GLY HA2 H 3.878 0.028 . 200 21 26 GLY HA3 H 3.822 0.013 . 201 21 26 GLY C C 177.637 0.000 . 202 21 26 GLY CA C 46.283 0.027 . 203 21 26 GLY N N 109.239 0.011 . 204 22 27 LEU H H 7.765 0.007 . 205 22 27 LEU HA H 4.767 0.005 . 206 22 27 LEU HB2 H 1.852 0.005 . 207 22 27 LEU HB3 H 1.563 0.028 . 208 22 27 LEU HD1 H 0.897 0.011 . 209 22 27 LEU HD2 H 0.855 0.012 . 210 22 27 LEU C C 177.306 0.000 . 211 22 27 LEU CA C 52.882 0.000 . 212 22 27 LEU CB C 45.907 0.027 . 213 22 27 LEU CD1 C 22.569 0.115 . 214 22 27 LEU CD2 C 27.594 0.026 . 215 22 27 LEU N N 119.495 0.009 . 216 23 28 ASP H H 7.977 0.005 . 217 23 28 ASP HA H 4.589 0.025 . 218 23 28 ASP HB2 H 2.783 0.025 . 219 23 28 ASP HB3 H 2.568 0.004 . 220 23 28 ASP C C 176.597 0.000 . 221 23 28 ASP CA C 52.031 0.021 . 222 23 28 ASP CB C 43.481 0.012 . 223 23 28 ASP N N 118.518 0.011 . 224 24 29 LYS H H 7.811 0.007 . 225 24 29 LYS HA H 2.152 0.006 . 226 24 29 LYS HB2 H 1.449 0.031 . 227 24 29 LYS HB3 H 1.312 0.029 . 228 24 29 LYS HG2 H 1.156 0.002 . 229 24 29 LYS HG3 H 1.002 0.006 . 230 24 29 LYS HE2 H 2.868 0.004 . 231 24 29 LYS HE3 H 2.868 0.004 . 232 24 29 LYS C C 176.231 0.000 . 233 24 29 LYS CA C 57.067 0.018 . 234 24 29 LYS CB C 32.362 0.041 . 235 24 29 LYS CG C 23.861 0.026 . 236 24 29 LYS CE C 42.020 0.055 . 237 24 29 LYS N N 115.499 0.025 . 238 25 30 ASN H H 7.817 0.010 . 239 25 30 ASN HA H 4.525 0.004 . 240 25 30 ASN HB2 H 2.735 0.012 . 241 25 30 ASN HB3 H 2.732 0.006 . 242 25 30 ASN HD21 H 7.514 0.006 . 243 25 30 ASN HD22 H 6.833 0.012 . 244 25 30 ASN C C 176.698 0.000 . 245 25 30 ASN CA C 52.873 0.017 . 246 25 30 ASN CB C 38.074 0.027 . 247 25 30 ASN N N 115.622 0.054 . 248 25 30 ASN ND2 N 113.817 0.006 . 249 26 31 ALA H H 7.646 0.004 . 250 26 31 ALA HA H 4.359 0.006 . 251 26 31 ALA HB H 1.702 0.005 . 252 26 31 ALA C C 173.847 0.000 . 253 26 31 ALA CA C 52.917 0.043 . 254 26 31 ALA CB C 20.967 0.013 . 255 26 31 ALA N N 122.970 0.016 . 256 27 32 THR H H 9.089 0.005 . 257 27 32 THR HA H 4.657 0.054 . 258 27 32 THR HB H 4.699 0.065 . 259 27 32 THR HG2 H 1.378 0.005 . 260 27 32 THR C C 175.986 0.000 . 261 27 32 THR CA C 60.427 0.000 . 262 27 32 THR CB C 71.702 0.000 . 263 27 32 THR CG2 C 21.827 0.003 . 264 27 32 THR N N 113.252 0.015 . 265 28 33 SER H H 9.095 0.004 . 266 28 33 SER HA H 3.930 0.018 . 267 28 33 SER HB2 H 4.054 0.015 . 268 28 33 SER HB3 H 4.057 0.011 . 269 28 33 SER C C 175.440 0.000 . 270 28 33 SER CA C 62.515 0.021 . 271 28 33 SER CB C 62.713 0.228 . 272 28 33 SER N N 115.961 0.009 . 273 29 34 ASP H H 8.122 0.013 . 274 29 34 ASP HA H 4.403 0.022 . 275 29 34 ASP HB2 H 2.556 0.011 . 276 29 34 ASP HB3 H 2.556 0.011 . 277 29 34 ASP C C 173.862 0.000 . 278 29 34 ASP CA C 57.783 0.255 . 279 29 34 ASP CB C 41.051 0.041 . 280 29 34 ASP N N 119.797 0.055 . 281 30 35 ASP H H 7.851 0.005 . 282 30 35 ASP HA H 4.347 0.011 . 283 30 35 ASP HB2 H 3.176 0.011 . 284 30 35 ASP HB3 H 2.633 0.022 . 285 30 35 ASP C C 172.627 0.000 . 286 30 35 ASP CA C 57.689 0.029 . 287 30 35 ASP CB C 40.982 0.138 . 288 30 35 ASP N N 120.847 0.009 . 289 31 36 ILE H H 8.122 0.009 . 290 31 36 ILE HA H 3.516 0.005 . 291 31 36 ILE HB H 1.906 0.012 . 292 31 36 ILE HG2 H 0.715 0.005 . 293 31 36 ILE HD1 H 0.709 0.008 . 294 31 36 ILE C C 174.709 0.000 . 295 31 36 ILE CA C 65.486 0.010 . 296 31 36 ILE CB C 38.241 0.039 . 297 31 36 ILE CG2 C 17.954 0.011 . 298 31 36 ILE CD1 C 14.419 0.011 . 299 31 36 ILE N N 121.776 0.007 . 300 32 37 LYS H H 8.172 0.010 . 301 32 37 LYS HA H 4.077 0.019 . 302 32 37 LYS HB2 H 1.976 0.013 . 303 32 37 LYS HB3 H 1.972 0.027 . 304 32 37 LYS HG2 H 1.712 0.012 . 305 32 37 LYS HG3 H 1.713 0.011 . 306 32 37 LYS HE2 H 2.899 0.020 . 307 32 37 LYS HE3 H 2.902 0.022 . 308 32 37 LYS C C 172.959 0.000 . 309 32 37 LYS CA C 60.835 0.014 . 310 32 37 LYS CB C 32.504 0.196 . 311 32 37 LYS CG C 26.207 0.018 . 312 32 37 LYS CE C 42.059 0.036 . 313 32 37 LYS N N 119.510 0.054 . 314 33 38 LYS H H 8.342 0.002 . 315 33 38 LYS HA H 3.968 0.018 . 316 33 38 LYS HB2 H 1.931 0.027 . 317 33 38 LYS HB3 H 1.928 0.026 . 318 33 38 LYS HG2 H 1.626 0.017 . 319 33 38 LYS HG3 H 1.407 0.007 . 320 33 38 LYS HE2 H 2.933 0.010 . 321 33 38 LYS HE3 H 2.933 0.010 . 322 33 38 LYS C C 172.323 0.000 . 323 33 38 LYS CA C 60.006 0.050 . 324 33 38 LYS CB C 32.713 0.239 . 325 33 38 LYS CG C 25.754 0.062 . 326 33 38 LYS CE C 42.045 0.028 . 327 33 38 LYS N N 119.042 0.012 . 328 34 39 SER H H 8.161 0.013 . 329 34 39 SER HA H 4.260 0.016 . 330 34 39 SER HB2 H 4.103 0.035 . 331 34 39 SER HB3 H 4.078 0.017 . 332 34 39 SER C C 175.503 0.000 . 333 34 39 SER CA C 61.734 0.031 . 334 34 39 SER CB C 63.088 0.020 . 335 34 39 SER N N 115.060 0.039 . 336 35 40 TYR H H 8.499 0.003 . 337 35 40 TYR HA H 3.874 0.016 . 338 35 40 TYR HB2 H 2.932 0.015 . 339 35 40 TYR HB3 H 2.891 0.041 . 340 35 40 TYR HD1 H 6.483 0.004 . 341 35 40 TYR HD2 H 6.483 0.004 . 342 35 40 TYR HE1 H 6.331 0.004 . 343 35 40 TYR HE2 H 6.331 0.004 . 344 35 40 TYR C C 176.352 0.000 . 345 35 40 TYR CA C 61.869 0.040 . 346 35 40 TYR CB C 38.790 0.072 . 347 35 40 TYR CD1 C 132.502 0.105 . 348 35 40 TYR CD2 C 132.502 0.105 . 349 35 40 TYR CE1 C 117.346 0.105 . 350 35 40 TYR CE2 C 117.346 0.105 . 351 35 40 TYR N N 119.241 0.011 . 352 36 41 ARG H H 7.967 0.006 . 353 36 41 ARG HA H 3.453 0.007 . 354 36 41 ARG HB2 H 1.860 0.011 . 355 36 41 ARG HB3 H 1.832 0.034 . 356 36 41 ARG HG2 H 1.861 0.010 . 357 36 41 ARG HG3 H 1.609 0.050 . 358 36 41 ARG HD2 H 3.158 0.025 . 359 36 41 ARG HD3 H 3.130 0.013 . 360 36 41 ARG C C 173.135 0.000 . 361 36 41 ARG CA C 59.610 0.033 . 362 36 41 ARG CB C 29.879 0.035 . 363 36 41 ARG CG C 27.735 0.081 . 364 36 41 ARG CD C 43.541 0.063 . 365 36 41 ARG N N 116.674 0.014 . 366 37 42 LYS H H 7.275 0.004 . 367 37 42 LYS HA H 3.970 0.016 . 368 37 42 LYS HB2 H 1.892 0.015 . 369 37 42 LYS HB3 H 1.897 0.012 . 370 37 42 LYS HG2 H 1.557 0.009 . 371 37 42 LYS HG3 H 1.326 0.002 . 372 37 42 LYS HD2 H 1.676 0.009 . 373 37 42 LYS HD3 H 1.676 0.009 . 374 37 42 LYS HE2 H 2.930 0.009 . 375 37 42 LYS HE3 H 2.930 0.009 . 376 37 42 LYS C C 172.489 0.000 . 377 37 42 LYS CA C 59.377 0.115 . 378 37 42 LYS CB C 32.757 0.021 . 379 37 42 LYS CG C 25.052 0.014 . 380 37 42 LYS CD C 29.447 0.054 . 381 37 42 LYS CE C 42.035 0.036 . 382 37 42 LYS N N 116.974 0.015 . 383 38 43 LEU H H 8.268 0.018 . 384 38 43 LEU HA H 4.023 0.015 . 385 38 43 LEU HB2 H 1.813 0.009 . 386 38 43 LEU HB3 H 1.491 0.007 . 387 38 43 LEU HG H 1.482 0.000 . 388 38 43 LEU HD1 H 0.931 0.015 . 389 38 43 LEU HD2 H 0.915 0.018 . 390 38 43 LEU C C 173.557 0.008 . 391 38 43 LEU CA C 57.404 0.056 . 392 38 43 LEU CB C 42.368 0.130 . 393 38 43 LEU CD1 C 26.651 0.105 . 394 38 43 LEU CD2 C 26.796 0.173 . 395 38 43 LEU N N 120.978 0.041 . 396 39 44 ALA H H 9.043 0.006 . 397 39 44 ALA HA H 3.885 0.019 . 398 39 44 ALA HB H 0.932 0.010 . 399 39 44 ALA C C 172.721 0.000 . 400 39 44 ALA CA C 55.440 0.120 . 401 39 44 ALA CB C 16.950 0.013 . 402 39 44 ALA N N 122.700 0.011 . 403 40 45 LEU H H 6.862 0.008 . 404 40 45 LEU HA H 4.032 0.014 . 405 40 45 LEU HB2 H 1.677 0.023 . 406 40 45 LEU HB3 H 1.503 0.016 . 407 40 45 LEU HG H 1.666 0.005 . 408 40 45 LEU HD1 H 0.818 0.035 . 409 40 45 LEU HD2 H 0.788 0.035 . 410 40 45 LEU C C 173.110 0.000 . 411 40 45 LEU CA C 57.309 0.058 . 412 40 45 LEU CB C 42.034 0.060 . 413 40 45 LEU CG C 26.787 0.054 . 414 40 45 LEU CD1 C 24.648 0.027 . 415 40 45 LEU CD2 C 23.723 0.016 . 416 40 45 LEU N N 114.462 0.012 . 417 41 46 LYS H H 7.135 0.010 . 418 41 46 LYS HA H 3.842 0.009 . 419 41 46 LYS HB2 H 1.543 0.024 . 420 41 46 LYS HB3 H 1.530 0.032 . 421 41 46 LYS HG2 H 1.024 0.024 . 422 41 46 LYS HG3 H 0.433 0.004 . 423 41 46 LYS HD2 H 1.411 0.029 . 424 41 46 LYS HD3 H 1.240 0.007 . 425 41 46 LYS HE2 H 2.774 0.012 . 426 41 46 LYS HE3 H 2.772 0.015 . 427 41 46 LYS C C 173.695 0.000 . 428 41 46 LYS CA C 58.742 0.017 . 429 41 46 LYS CB C 32.987 0.047 . 430 41 46 LYS CG C 24.519 0.092 . 431 41 46 LYS CD C 29.529 0.023 . 432 41 46 LYS CE C 42.006 0.012 . 433 41 46 LYS N N 118.126 0.012 . 434 42 47 TYR H H 7.756 0.005 . 435 42 47 TYR HA H 4.490 0.011 . 436 42 47 TYR HB2 H 3.671 0.005 . 437 42 47 TYR HB3 H 2.461 0.031 . 438 42 47 TYR HD1 H 7.044 0.030 . 439 42 47 TYR HD2 H 7.044 0.030 . 440 42 47 TYR HE1 H 6.739 0.023 . 441 42 47 TYR HE2 H 6.739 0.023 . 442 42 47 TYR C C 178.884 0.000 . 443 42 47 TYR CA C 58.013 0.082 . 444 42 47 TYR CB C 38.510 0.046 . 445 42 47 TYR CD1 C 132.729 0.150 . 446 42 47 TYR CD2 C 132.729 0.150 . 447 42 47 TYR CE1 C 117.888 0.116 . 448 42 47 TYR CE2 C 117.888 0.116 . 449 42 47 TYR N N 113.902 0.025 . 450 43 48 HIS H H 7.134 0.011 . 451 43 48 HIS HA H 3.472 0.008 . 452 43 48 HIS HB2 H 2.542 0.012 . 453 43 48 HIS HB3 H 2.543 0.015 . 454 43 48 HIS HD2 H 6.990 0.019 . 455 43 48 HIS HE1 H 7.603 0.002 . 456 43 48 HIS CA C 56.899 0.011 . 457 43 48 HIS CB C 31.125 0.113 . 458 43 48 HIS CD2 C 118.123 0.017 . 459 43 48 HIS CE1 C 138.969 0.048 . 460 43 48 HIS N N 120.909 0.013 . 461 44 49 PRO HA H 3.998 0.013 . 462 44 49 PRO HB2 H 2.077 0.023 . 463 44 49 PRO HB3 H 1.782 0.002 . 464 44 49 PRO HG2 H 1.542 0.007 . 465 44 49 PRO HG3 H 1.542 0.007 . 466 44 49 PRO HD2 H 2.222 0.006 . 467 44 49 PRO HD3 H 1.605 0.033 . 468 44 49 PRO C C 172.774 0.000 . 469 44 49 PRO CA C 65.605 0.015 . 470 44 49 PRO CB C 31.610 0.093 . 471 44 49 PRO CG C 27.065 0.024 . 472 44 49 PRO CD C 49.961 0.018 . 473 45 50 ASP H H 10.727 0.003 . 474 45 50 ASP HA H 4.357 0.005 . 475 45 50 ASP HB2 H 2.615 0.018 . 476 45 50 ASP HB3 H 2.611 0.019 . 477 45 50 ASP C C 173.968 0.000 . 478 45 50 ASP CA C 56.771 0.038 . 479 45 50 ASP CB C 40.123 0.131 . 480 45 50 ASP N N 121.379 0.010 . 481 46 51 LYS H H 7.475 0.004 . 482 46 51 LYS HA H 4.358 0.006 . 483 46 51 LYS HB2 H 1.970 0.009 . 484 46 51 LYS HB3 H 1.629 0.017 . 485 46 51 LYS HG2 H 1.410 0.018 . 486 46 51 LYS HG3 H 1.277 0.002 . 487 46 51 LYS HD2 H 1.581 0.006 . 488 46 51 LYS HD3 H 1.579 0.018 . 489 46 51 LYS HE2 H 2.792 0.008 . 490 46 51 LYS HE3 H 2.864 0.005 . 491 46 51 LYS C C 176.450 0.000 . 492 46 51 LYS CA C 54.774 0.084 . 493 46 51 LYS CB C 33.189 0.055 . 494 46 51 LYS CG C 24.632 0.084 . 495 46 51 LYS CD C 28.199 0.020 . 496 46 51 LYS CE C 42.031 0.030 . 497 46 51 LYS N N 115.902 0.011 . 498 47 52 ASN H H 7.410 0.006 . 499 47 52 ASN HA H 5.150 0.009 . 500 47 52 ASN HB2 H 2.535 0.013 . 501 47 52 ASN HB3 H 2.264 0.026 . 502 47 52 ASN HD21 H 7.584 0.007 . 503 47 52 ASN HD22 H 7.042 0.006 . 504 47 52 ASN C C 170.657 0.000 . 505 47 52 ASN CA C 51.540 0.000 . 506 47 52 ASN CB C 41.556 0.066 . 507 47 52 ASN N N 117.709 0.009 . 508 47 52 ASN ND2 N 116.558 0.021 . 509 48 53 PRO HA H 4.366 0.003 . 510 48 53 PRO HB2 H 2.179 0.025 . 511 48 53 PRO HB3 H 1.891 0.017 . 512 48 53 PRO HG2 H 1.916 0.011 . 513 48 53 PRO HG3 H 1.916 0.011 . 514 48 53 PRO HD2 H 3.521 0.012 . 515 48 53 PRO HD3 H 3.235 0.004 . 516 48 53 PRO C C 174.739 0.000 . 517 48 53 PRO CA C 64.112 0.039 . 518 48 53 PRO CB C 31.524 0.018 . 519 48 53 PRO CG C 27.412 0.013 . 520 48 53 PRO CD C 50.511 0.022 . 521 49 54 ASP H H 8.679 0.002 . 522 49 54 ASP HA H 4.377 0.009 . 523 49 54 ASP HB2 H 2.800 0.002 . 524 49 54 ASP HB3 H 2.566 0.010 . 525 49 54 ASP C C 177.335 0.000 . 526 49 54 ASP CA C 54.585 0.073 . 527 49 54 ASP CB C 40.254 0.053 . 528 49 54 ASP N N 117.619 0.011 . 529 50 55 ASN H H 7.341 0.004 . 530 50 55 ASN HA H 5.200 0.010 . 531 50 55 ASN HB2 H 2.894 0.007 . 532 50 55 ASN HB3 H 2.545 0.006 . 533 50 55 ASN HD21 H 7.910 0.002 . 534 50 55 ASN HD22 H 7.109 0.008 . 535 50 55 ASN C C 178.245 0.000 . 536 50 55 ASN CA C 50.135 0.000 . 537 50 55 ASN CB C 39.576 0.046 . 538 50 55 ASN N N 114.537 0.018 . 539 50 55 ASN ND2 N 112.406 0.017 . 540 51 56 PRO HA H 4.364 0.003 . 541 51 56 PRO HB2 H 2.338 0.002 . 542 51 56 PRO HB3 H 2.007 0.015 . 543 51 56 PRO HG2 H 2.082 0.010 . 544 51 56 PRO HG3 H 1.997 0.002 . 545 51 56 PRO HD2 H 3.966 0.004 . 546 51 56 PRO HD3 H 3.781 0.005 . 547 51 56 PRO C C 173.714 0.011 . 548 51 56 PRO CA C 64.618 0.122 . 549 51 56 PRO CB C 32.101 0.067 . 550 51 56 PRO CG C 27.105 0.014 . 551 51 56 PRO CD C 51.013 0.013 . 552 52 57 GLU H H 8.048 0.005 . 553 52 57 GLU HA H 4.188 0.009 . 554 52 57 GLU HB2 H 2.079 0.019 . 555 52 57 GLU HB3 H 2.080 0.020 . 556 52 57 GLU HG2 H 2.263 0.022 . 557 52 57 GLU HG3 H 2.241 0.020 . 558 52 57 GLU C C 173.216 0.000 . 559 52 57 GLU CA C 58.950 0.030 . 560 52 57 GLU CB C 29.199 0.150 . 561 52 57 GLU CG C 36.731 0.056 . 562 52 57 GLU N N 118.597 0.010 . 563 53 58 ALA H H 7.606 0.003 . 564 53 58 ALA HA H 3.974 0.014 . 565 53 58 ALA HB H 1.506 0.024 . 566 53 58 ALA C C 173.485 0.000 . 567 53 58 ALA CA C 55.071 0.067 . 568 53 58 ALA CB C 17.777 0.034 . 569 53 58 ALA N N 122.149 0.015 . 570 54 59 ALA H H 7.680 0.014 . 571 54 59 ALA HA H 4.227 0.014 . 572 54 59 ALA HB H 1.476 0.011 . 573 54 59 ALA C C 171.125 0.000 . 574 54 59 ALA CA C 55.171 0.024 . 575 54 59 ALA CB C 17.847 0.031 . 576 54 59 ALA N N 119.475 0.011 . 577 55 60 ASP H H 7.983 0.004 . 578 55 60 ASP HA H 4.421 0.005 . 579 55 60 ASP HB2 H 2.714 0.017 . 580 55 60 ASP HB3 H 2.644 0.011 . 581 55 60 ASP C C 173.088 0.000 . 582 55 60 ASP CA C 57.406 0.088 . 583 55 60 ASP CB C 40.329 0.025 . 584 55 60 ASP N N 120.134 0.011 . 585 56 61 LYS H H 7.758 0.009 . 586 56 61 LYS HA H 3.910 0.016 . 587 56 61 LYS HB2 H 1.383 0.011 . 588 56 61 LYS HB3 H 0.968 0.005 . 589 56 61 LYS HG2 H 1.046 0.006 . 590 56 61 LYS HG3 H 0.972 0.009 . 591 56 61 LYS HD2 H 1.299 0.017 . 592 56 61 LYS HD3 H 1.278 0.014 . 593 56 61 LYS HE2 H 2.706 0.006 . 594 56 61 LYS HE3 H 2.707 0.007 . 595 56 61 LYS C C 173.210 0.011 . 596 56 61 LYS CA C 58.481 0.145 . 597 56 61 LYS CB C 30.908 0.025 . 598 56 61 LYS CG C 24.492 0.070 . 599 56 61 LYS CD C 28.082 0.022 . 600 56 61 LYS CE C 41.966 0.014 . 601 56 61 LYS N N 120.915 0.008 . 602 57 62 PHE H H 8.861 0.005 . 603 57 62 PHE HA H 4.005 0.014 . 604 57 62 PHE HB2 H 3.381 0.026 . 605 57 62 PHE HB3 H 3.055 0.007 . 606 57 62 PHE HD1 H 7.068 0.020 . 607 57 62 PHE HD2 H 7.068 0.020 . 608 57 62 PHE HE1 H 7.276 0.012 . 609 57 62 PHE HE2 H 7.276 0.012 . 610 57 62 PHE HZ H 7.232 0.005 . 611 57 62 PHE C C 174.430 0.000 . 612 57 62 PHE CA C 61.540 0.054 . 613 57 62 PHE CB C 39.088 0.025 . 614 57 62 PHE CD1 C 131.727 0.069 . 615 57 62 PHE CD2 C 131.727 0.069 . 616 57 62 PHE CE1 C 131.652 0.095 . 617 57 62 PHE CE2 C 131.652 0.095 . 618 57 62 PHE CZ C 129.993 0.094 . 619 57 62 PHE N N 120.024 0.014 . 620 58 63 LYS H H 7.846 0.015 . 621 58 63 LYS HA H 3.953 0.012 . 622 58 63 LYS HB2 H 1.969 0.025 . 623 58 63 LYS HB3 H 1.970 0.025 . 624 58 63 LYS HG2 H 1.607 0.003 . 625 58 63 LYS HG3 H 1.375 0.013 . 626 58 63 LYS HE2 H 2.945 0.023 . 627 58 63 LYS HE3 H 2.943 0.018 . 628 58 63 LYS C C 172.875 0.000 . 629 58 63 LYS CA C 59.861 0.167 . 630 58 63 LYS CB C 32.309 0.136 . 631 58 63 LYS CG C 24.936 0.046 . 632 58 63 LYS CE C 42.046 0.030 . 633 58 63 LYS N N 119.306 0.014 . 634 59 64 GLU H H 7.732 0.010 . 635 59 64 GLU HA H 4.049 0.017 . 636 59 64 GLU HB2 H 2.112 0.024 . 637 59 64 GLU HB3 H 2.062 0.022 . 638 59 64 GLU HG2 H 2.356 0.002 . 639 59 64 GLU HG3 H 2.359 0.014 . 640 59 64 GLU C C 171.935 0.000 . 641 59 64 GLU CA C 59.473 0.025 . 642 59 64 GLU CB C 29.827 0.048 . 643 59 64 GLU CG C 36.399 0.028 . 644 59 64 GLU N N 119.732 0.051 . 645 60 65 ILE H H 8.429 0.012 . 646 60 65 ILE HA H 3.688 0.007 . 647 60 65 ILE HB H 1.804 0.009 . 648 60 65 ILE HG12 H 1.613 0.029 . 649 60 65 ILE HG13 H 1.272 0.026 . 650 60 65 ILE HG2 H 0.924 0.004 . 651 60 65 ILE HD1 H 0.734 0.007 . 652 60 65 ILE C C 174.424 0.000 . 653 60 65 ILE CA C 65.274 0.034 . 654 60 65 ILE CB C 38.447 0.029 . 655 60 65 ILE CG1 C 28.721 0.001 . 656 60 65 ILE CG2 C 18.154 0.023 . 657 60 65 ILE CD1 C 15.780 0.015 . 658 60 65 ILE N N 119.074 0.040 . 659 61 66 ASN H H 8.025 0.010 . 660 61 66 ASN HA H 4.301 0.015 . 661 61 66 ASN HB2 H 2.539 0.012 . 662 61 66 ASN HB3 H 2.539 0.012 . 663 61 66 ASN HD21 H 7.007 0.019 . 664 61 66 ASN HD22 H 7.004 0.014 . 665 61 66 ASN C C 174.271 0.000 . 666 61 66 ASN CA C 56.556 0.071 . 667 61 66 ASN CB C 38.283 0.022 . 668 61 66 ASN N N 120.038 0.011 . 669 61 66 ASN ND2 N 112.081 0.018 . 670 62 67 ASN H H 8.042 0.009 . 671 62 67 ASN HA H 4.310 0.012 . 672 62 67 ASN HB2 H 2.696 0.012 . 673 62 67 ASN HB3 H 2.696 0.012 . 674 62 67 ASN HD21 H 7.820 0.017 . 675 62 67 ASN HD22 H 6.713 0.003 . 676 62 67 ASN C C 176.042 0.000 . 677 62 67 ASN CA C 56.548 0.064 . 678 62 67 ASN CB C 38.721 0.007 . 679 62 67 ASN N N 119.502 0.013 . 680 62 67 ASN ND2 N 113.722 0.039 . 681 63 68 ALA H H 7.944 0.019 . 682 63 68 ALA HA H 3.686 0.008 . 683 63 68 ALA HB H 1.323 0.015 . 684 63 68 ALA C C 173.564 0.000 . 685 63 68 ALA CA C 55.540 0.026 . 686 63 68 ALA CB C 18.506 0.181 . 687 63 68 ALA N N 119.769 0.017 . 688 64 69 HIS H H 8.055 0.012 . 689 64 69 HIS HA H 3.527 0.012 . 690 64 69 HIS HB2 H 2.551 0.015 . 691 64 69 HIS HB3 H 2.541 0.006 . 692 64 69 HIS CA C 60.384 0.024 . 693 64 69 HIS CB C 29.935 0.003 . 694 64 69 HIS N N 115.292 0.013 . 695 65 70 ALA H H 7.944 0.005 . 696 65 70 ALA HA H 3.506 0.015 . 697 65 70 ALA HB H 1.358 0.015 . 698 65 70 ALA C C 172.454 0.000 . 699 65 70 ALA CA C 54.991 0.042 . 700 65 70 ALA CB C 18.138 0.119 . 701 65 70 ALA N N 122.093 0.012 . 702 66 71 ILE H H 7.358 0.007 . 703 66 71 ILE HA H 3.458 0.011 . 704 66 71 ILE HB H 1.371 0.004 . 705 66 71 ILE HG12 H 1.371 0.016 . 706 66 71 ILE HG13 H 1.010 0.020 . 707 66 71 ILE HG2 H 0.280 0.007 . 708 66 71 ILE HD1 H 0.563 0.010 . 709 66 71 ILE C C 175.394 0.000 . 710 66 71 ILE CA C 63.608 0.020 . 711 66 71 ILE CB C 37.989 0.017 . 712 66 71 ILE CG1 C 28.848 0.067 . 713 66 71 ILE CG2 C 17.409 0.015 . 714 66 71 ILE CD1 C 12.929 0.021 . 715 66 71 ILE N N 115.954 0.013 . 716 67 72 LEU H H 7.743 0.006 . 717 67 72 LEU HA H 3.675 0.019 . 718 67 72 LEU HB2 H 1.202 0.020 . 719 67 72 LEU HB3 H 1.418 0.040 . 720 67 72 LEU HD1 H 0.200 0.010 . 721 67 72 LEU HD2 H -0.033 0.020 . 722 67 72 LEU C C 174.490 0.000 . 723 67 72 LEU CA C 56.567 0.012 . 724 67 72 LEU CB C 42.054 0.000 . 725 67 72 LEU CD1 C 21.723 0.020 . 726 67 72 LEU CD2 C 24.807 0.031 . 727 67 72 LEU N N 111.268 0.014 . 728 68 73 THR H H 7.104 0.006 . 729 68 73 THR HA H 4.023 0.009 . 730 68 73 THR HB H 4.073 0.028 . 731 68 73 THR HG2 H 0.802 0.019 . 732 68 73 THR C C 178.796 0.000 . 733 68 73 THR CA C 61.672 0.085 . 734 68 73 THR CB C 69.052 0.009 . 735 68 73 THR CG2 C 21.882 0.008 . 736 68 73 THR N N 103.399 0.018 . 737 69 74 ASP H H 7.076 0.008 . 738 69 74 ASP HA H 4.701 0.004 . 739 69 74 ASP HB2 H 3.025 0.013 . 740 69 74 ASP HB3 H 2.409 0.011 . 741 69 74 ASP C C 177.204 0.000 . 742 69 74 ASP CA C 52.759 0.000 . 743 69 74 ASP CB C 42.751 0.040 . 744 69 74 ASP N N 125.057 0.016 . 745 70 75 ALA H H 8.761 0.003 . 746 70 75 ALA HA H 3.897 0.020 . 747 70 75 ALA HB H 1.403 0.003 . 748 70 75 ALA C C 171.909 0.000 . 749 70 75 ALA CA C 55.826 0.088 . 750 70 75 ALA CB C 18.474 0.046 . 751 70 75 ALA N N 128.178 0.012 . 752 71 76 THR H H 7.957 0.004 . 753 71 76 THR HA H 3.981 0.014 . 754 71 76 THR HB H 4.236 0.003 . 755 71 76 THR HG2 H 1.143 0.017 . 756 71 76 THR C C 175.038 0.000 . 757 71 76 THR CA C 66.164 0.032 . 758 71 76 THR CB C 68.319 0.022 . 759 71 76 THR CG2 C 21.797 0.025 . 760 71 76 THR N N 113.629 0.012 . 761 72 77 LYS H H 8.309 0.005 . 762 72 77 LYS HA H 3.810 0.004 . 763 72 77 LYS HB2 H 2.181 0.007 . 764 72 77 LYS HB3 H 1.612 0.036 . 765 72 77 LYS HG2 H 1.146 0.006 . 766 72 77 LYS HG3 H 1.146 0.006 . 767 72 77 LYS HD2 H 1.488 0.005 . 768 72 77 LYS HD3 H 1.488 0.005 . 769 72 77 LYS HE2 H 2.868 0.004 . 770 72 77 LYS HE3 H 2.868 0.004 . 771 72 77 LYS C C 173.814 0.000 . 772 72 77 LYS CA C 60.291 0.007 . 773 72 77 LYS CB C 32.806 0.000 . 774 72 77 LYS CG C 26.586 0.041 . 775 72 77 LYS CD C 29.570 0.017 . 776 72 77 LYS CE C 42.038 0.054 . 777 72 77 LYS N N 122.501 0.014 . 778 73 78 ARG H H 9.258 0.014 . 779 73 78 ARG HA H 3.603 0.011 . 780 73 78 ARG HG2 H 1.797 0.000 . 781 73 78 ARG HG3 H 1.643 0.001 . 782 73 78 ARG HD2 H 3.437 0.003 . 783 73 78 ARG HD3 H 3.052 0.002 . 784 73 78 ARG C C 174.477 0.000 . 785 73 78 ARG CA C 60.829 0.024 . 786 73 78 ARG CG C 27.372 0.017 . 787 73 78 ARG CD C 43.719 0.031 . 788 73 78 ARG N N 120.595 0.022 . 789 74 79 ASN H H 7.534 0.016 . 790 74 79 ASN HA H 4.431 0.005 . 791 74 79 ASN HB2 H 2.925 0.024 . 792 74 79 ASN HB3 H 2.828 0.013 . 793 74 79 ASN HD21 H 7.748 0.007 . 794 74 79 ASN HD22 H 6.871 0.013 . 795 74 79 ASN C C 174.296 0.000 . 796 74 79 ASN CA C 56.710 0.060 . 797 74 79 ASN CB C 38.730 0.087 . 798 74 79 ASN N N 115.425 0.017 . 799 74 79 ASN ND2 N 112.797 0.009 . 800 75 80 ILE H H 7.656 0.015 . 801 75 80 ILE HA H 3.633 0.008 . 802 75 80 ILE HB H 1.912 0.009 . 803 75 80 ILE HG12 H 1.054 0.027 . 804 75 80 ILE HG13 H 1.050 0.017 . 805 75 80 ILE HG2 H 0.843 0.007 . 806 75 80 ILE HD1 H 0.818 0.020 . 807 75 80 ILE C C 174.667 0.000 . 808 75 80 ILE CA C 65.505 0.032 . 809 75 80 ILE CB C 38.225 0.047 . 810 75 80 ILE CG1 C 29.231 0.087 . 811 75 80 ILE CG2 C 17.572 0.023 . 812 75 80 ILE CD1 C 13.868 0.017 . 813 75 80 ILE N N 119.020 0.022 . 814 76 81 TYR H H 8.894 0.005 . 815 76 81 TYR HA H 4.015 0.013 . 816 76 81 TYR HB2 H 2.912 0.041 . 817 76 81 TYR HB3 H 2.908 0.052 . 818 76 81 TYR HD1 H 6.654 0.010 . 819 76 81 TYR HD2 H 6.654 0.010 . 820 76 81 TYR HE1 H 6.626 0.013 . 821 76 81 TYR HE2 H 6.626 0.013 . 822 76 81 TYR C C 173.323 0.000 . 823 76 81 TYR CA C 61.547 0.072 . 824 76 81 TYR CB C 38.753 0.053 . 825 76 81 TYR CD1 C 133.091 0.079 . 826 76 81 TYR CD2 C 133.091 0.079 . 827 76 81 TYR CE1 C 117.571 0.025 . 828 76 81 TYR CE2 C 117.571 0.025 . 829 76 81 TYR N N 121.913 0.012 . 830 77 82 ASP H H 9.151 0.004 . 831 77 82 ASP HA H 4.337 0.027 . 832 77 82 ASP HB2 H 2.743 0.018 . 833 77 82 ASP HB3 H 2.547 0.012 . 834 77 82 ASP C C 174.321 0.000 . 835 77 82 ASP CA C 56.919 0.043 . 836 77 82 ASP CB C 39.985 0.186 . 837 77 82 ASP N N 120.151 0.017 . 838 78 83 LYS H H 7.378 0.005 . 839 78 83 LYS HA H 3.927 0.009 . 840 78 83 LYS HB2 H 1.156 0.015 . 841 78 83 LYS HB3 H 0.700 0.006 . 842 78 83 LYS HG2 H 1.034 0.019 . 843 78 83 LYS HG3 H 0.647 0.011 . 844 78 83 LYS HD2 H 1.341 0.017 . 845 78 83 LYS HD3 H 1.320 0.018 . 846 78 83 LYS HE2 H 2.760 0.014 . 847 78 83 LYS HE3 H 2.759 0.011 . 848 78 83 LYS C C 174.237 0.001 . 849 78 83 LYS CA C 58.413 0.022 . 850 78 83 LYS CB C 33.642 0.017 . 851 78 83 LYS CG C 24.973 0.111 . 852 78 83 LYS CD C 29.072 0.041 . 853 78 83 LYS CE C 41.964 0.044 . 854 78 83 LYS N N 117.659 0.011 . 855 79 84 TYR H H 8.505 0.007 . 856 79 84 TYR HA H 4.621 0.005 . 857 79 84 TYR C C 175.424 0.000 . 858 79 84 TYR CA C 56.573 0.000 . 859 79 84 TYR N N 115.151 0.023 . 860 80 85 GLY H H 8.222 0.003 . 861 80 85 GLY HA2 H 4.003 0.025 . 862 80 85 GLY HA3 H 3.452 0.007 . 863 80 85 GLY C C 177.481 0.000 . 864 80 85 GLY CA C 45.545 0.018 . 865 80 85 GLY N N 110.813 0.024 . 866 81 86 SER H H 8.883 0.011 . 867 81 86 SER C C 174.532 0.000 . 868 81 86 SER CA C 61.579 0.000 . 869 81 86 SER N N 117.578 0.020 . 870 82 87 LEU H H 8.920 0.014 . 871 82 87 LEU HA H 4.271 0.006 . 872 82 87 LEU HB2 H 1.835 0.029 . 873 82 87 LEU HB3 H 1.573 0.040 . 874 82 87 LEU HD1 H 0.871 0.013 . 875 82 87 LEU HD2 H 0.841 0.011 . 876 82 87 LEU C C 173.400 0.000 . 877 82 87 LEU CA C 57.932 0.028 . 878 82 87 LEU CB C 41.387 0.035 . 879 82 87 LEU CD1 C 23.601 0.019 . 880 82 87 LEU CD2 C 25.707 0.043 . 881 82 87 LEU N N 123.998 0.020 . 882 83 88 GLY H H 7.565 0.008 . 883 83 88 GLY HA2 H 3.626 0.012 . 884 83 88 GLY HA3 H 3.488 0.017 . 885 83 88 GLY C C 177.230 0.000 . 886 83 88 GLY CA C 47.648 0.010 . 887 83 88 GLY N N 105.677 0.027 . 888 84 89 LEU H H 7.495 0.010 . 889 84 89 LEU HA H 4.059 0.004 . 890 84 89 LEU HD1 H 0.887 0.008 . 891 84 89 LEU C C 173.036 0.000 . 892 84 89 LEU CA C 57.433 0.027 . 893 84 89 LEU CD1 C 22.320 0.138 . 894 84 89 LEU N N 119.542 0.022 . 895 85 90 TYR H H 7.894 0.013 . 896 85 90 TYR HA H 4.258 0.006 . 897 85 90 TYR HB2 H 3.179 0.019 . 898 85 90 TYR HB3 H 3.140 0.021 . 899 85 90 TYR HD1 H 6.984 0.018 . 900 85 90 TYR HD2 H 6.984 0.018 . 901 85 90 TYR HE1 H 6.660 0.033 . 902 85 90 TYR HE2 H 6.660 0.033 . 903 85 90 TYR CA C 60.970 0.036 . 904 85 90 TYR CB C 38.308 0.027 . 905 85 90 TYR CD1 C 132.955 0.117 . 906 85 90 TYR CD2 C 132.955 0.117 . 907 85 90 TYR CE1 C 117.929 0.144 . 908 85 90 TYR CE2 C 117.929 0.144 . 909 85 90 TYR N N 121.424 0.017 . 910 86 91 VAL H H 8.402 0.003 . 911 86 91 VAL HA H 3.276 0.029 . 912 86 91 VAL HB H 2.071 0.015 . 913 86 91 VAL HG1 H 0.815 0.026 . 914 86 91 VAL HG2 H 0.657 0.008 . 915 86 91 VAL C C 174.300 0.000 . 916 86 91 VAL CA C 66.309 0.044 . 917 86 91 VAL CB C 31.674 0.185 . 918 86 91 VAL CG1 C 22.877 0.063 . 919 86 91 VAL CG2 C 22.150 0.018 . 920 86 91 VAL N N 120.088 0.033 . 921 87 92 ALA H H 8.317 0.006 . 922 87 92 ALA HA H 3.737 0.008 . 923 87 92 ALA HB H 1.401 0.019 . 924 87 92 ALA C C 172.312 0.000 . 925 87 92 ALA CA C 54.443 0.033 . 926 87 92 ALA CB C 18.401 0.034 . 927 87 92 ALA N N 121.800 0.011 . 928 88 93 GLU H H 7.777 0.007 . 929 88 93 GLU HA H 3.875 0.008 . 930 88 93 GLU HB2 H 2.033 0.029 . 931 88 93 GLU HB3 H 1.943 0.020 . 932 88 93 GLU HG2 H 2.254 0.013 . 933 88 93 GLU HG3 H 2.065 0.016 . 934 88 93 GLU C C 174.071 0.004 . 935 88 93 GLU CA C 58.766 0.042 . 936 88 93 GLU CB C 29.549 0.207 . 937 88 93 GLU CG C 36.273 0.027 . 938 88 93 GLU N N 118.012 0.012 . 939 89 94 GLN H H 7.704 0.008 . 940 89 94 GLN HA H 3.711 0.004 . 941 89 94 GLN HB2 H 1.108 0.001 . 942 89 94 GLN HB3 H 1.108 0.001 . 943 89 94 GLN HG2 H 1.552 0.021 . 944 89 94 GLN HG3 H 1.434 0.015 . 945 89 94 GLN C C 174.572 0.000 . 946 89 94 GLN CA C 57.045 0.034 . 947 89 94 GLN CB C 28.664 0.000 . 948 89 94 GLN CG C 32.904 0.014 . 949 89 94 GLN N N 116.164 0.011 . 950 90 95 PHE H H 8.241 0.011 . 951 90 95 PHE HA H 4.710 0.004 . 952 90 95 PHE HB2 H 3.280 0.019 . 953 90 95 PHE HB3 H 2.609 0.025 . 954 90 95 PHE HD1 H 7.013 0.014 . 955 90 95 PHE HD2 H 7.013 0.014 . 956 90 95 PHE HE1 H 7.012 0.009 . 957 90 95 PHE HE2 H 7.012 0.009 . 958 90 95 PHE HZ H 7.129 0.003 . 959 90 95 PHE C C 175.715 0.000 . 960 90 95 PHE CA C 57.405 0.000 . 961 90 95 PHE CB C 40.203 0.069 . 962 90 95 PHE CD1 C 131.819 0.083 . 963 90 95 PHE CD2 C 131.819 0.083 . 964 90 95 PHE CE1 C 130.342 0.016 . 965 90 95 PHE CE2 C 130.342 0.016 . 966 90 95 PHE CZ C 132.617 0.016 . 967 90 95 PHE N N 114.734 0.008 . 968 91 96 GLY H H 7.668 0.012 . 969 91 96 GLY HA2 H 4.432 0.006 . 970 91 96 GLY HA3 H 3.767 0.004 . 971 91 96 GLY C C 176.788 0.022 . 972 91 96 GLY CA C 45.170 0.089 . 973 91 96 GLY N N 111.234 0.021 . 974 92 97 GLU H H 8.793 0.004 . 975 92 97 GLU HA H 3.842 0.028 . 976 92 97 GLU HB2 H 1.954 0.019 . 977 92 97 GLU HB3 H 1.951 0.010 . 978 92 97 GLU HG2 H 2.189 0.003 . 979 92 97 GLU HG3 H 2.189 0.003 . 980 92 97 GLU C C 174.798 0.691 . 981 92 97 GLU CA C 59.258 0.039 . 982 92 97 GLU CB C 29.618 0.046 . 983 92 97 GLU CG C 36.359 0.098 . 984 92 97 GLU N N 123.392 0.009 . 985 93 98 GLU H H 9.356 0.005 . 986 93 98 GLU HA H 4.185 0.005 . 987 93 98 GLU HB2 H 2.022 0.008 . 988 93 98 GLU HB3 H 1.961 0.025 . 989 93 98 GLU HG2 H 2.240 0.042 . 990 93 98 GLU HG3 H 2.195 0.011 . 991 93 98 GLU C C 175.143 0.000 . 992 93 98 GLU CA C 57.885 0.038 . 993 93 98 GLU CB C 29.067 0.139 . 994 93 98 GLU CG C 36.457 0.194 . 995 93 98 GLU N N 118.621 0.003 . 996 94 99 ASN H H 7.881 0.007 . 997 94 99 ASN HA H 4.911 0.004 . 998 94 99 ASN HB2 H 2.834 0.017 . 999 94 99 ASN HB3 H 2.528 0.014 . 1000 94 99 ASN HD21 H 7.823 0.009 . 1001 94 99 ASN HD22 H 7.009 0.006 . 1002 94 99 ASN C C 176.192 0.009 . 1003 94 99 ASN CA C 53.311 0.044 . 1004 94 99 ASN CB C 39.744 0.032 . 1005 94 99 ASN N N 116.563 0.021 . 1006 94 99 ASN ND2 N 115.017 0.006 . 1007 95 100 VAL H H 7.405 0.018 . 1008 95 100 VAL HA H 3.740 0.014 . 1009 95 100 VAL HB H 2.046 0.015 . 1010 95 100 VAL HG1 H 1.004 0.007 . 1011 95 100 VAL HG2 H 0.866 0.011 . 1012 95 100 VAL C C 175.715 0.000 . 1013 95 100 VAL CA C 65.498 0.041 . 1014 95 100 VAL CB C 31.966 0.158 . 1015 95 100 VAL CG1 C 22.446 0.017 . 1016 95 100 VAL CG2 C 21.642 0.058 . 1017 95 100 VAL N N 119.858 0.042 . 1018 96 101 ASN H H 8.356 0.004 . 1019 96 101 ASN HA H 4.458 0.012 . 1020 96 101 ASN HB2 H 2.803 0.015 . 1021 96 101 ASN HB3 H 2.803 0.015 . 1022 96 101 ASN HD21 H 7.623 0.046 . 1023 96 101 ASN HD22 H 6.955 0.001 . 1024 96 101 ASN C C 175.322 0.000 . 1025 96 101 ASN CA C 55.718 0.045 . 1026 96 101 ASN CB C 38.216 0.071 . 1027 96 101 ASN N N 116.409 0.033 . 1028 96 101 ASN ND2 N 113.681 0.045 . 1029 97 102 THR H H 7.575 0.003 . 1030 97 102 THR HA H 3.993 0.008 . 1031 97 102 THR HB H 3.995 0.009 . 1032 97 102 THR HG2 H 0.960 0.015 . 1033 97 102 THR C C 177.418 0.000 . 1034 97 102 THR CA C 63.604 0.000 . 1035 97 102 THR CB C 69.162 0.044 . 1036 97 102 THR CG2 C 21.704 0.045 . 1037 97 102 THR N N 111.266 0.024 . 1038 98 103 TYR H H 7.480 0.031 . 1039 98 103 TYR HA H 4.322 0.000 . 1040 98 103 TYR HB2 H 3.007 0.001 . 1041 98 103 TYR HB3 H 2.815 0.008 . 1042 98 103 TYR CA C 59.198 0.000 . 1043 98 103 TYR CB C 39.244 0.010 . 1044 98 103 TYR N N 119.963 0.125 . 1045 99 104 PHE HA H 4.560 0.013 . 1046 99 104 PHE HB2 H 3.204 0.003 . 1047 99 104 PHE HB3 H 2.543 0.009 . 1048 99 104 PHE HD1 H 7.119 0.026 . 1049 99 104 PHE HD2 H 7.119 0.026 . 1050 99 104 PHE HE1 H 7.008 0.007 . 1051 99 104 PHE HE2 H 7.008 0.007 . 1052 99 104 PHE HZ H 6.805 0.004 . 1053 99 104 PHE C C 177.317 0.005 . 1054 99 104 PHE CA C 57.993 0.021 . 1055 99 104 PHE CB C 40.642 0.029 . 1056 99 104 PHE CD1 C 132.605 0.066 . 1057 99 104 PHE CD2 C 132.605 0.066 . 1058 99 104 PHE CE1 C 130.378 0.044 . 1059 99 104 PHE CE2 C 130.378 0.044 . 1060 99 104 PHE CZ C 128.351 0.032 . 1061 100 105 VAL H H 7.404 0.015 . 1062 100 105 VAL HA H 4.004 0.004 . 1063 100 105 VAL HB H 2.047 0.005 . 1064 100 105 VAL HG1 H 0.847 0.008 . 1065 100 105 VAL C C 171.011 0.000 . 1066 100 105 VAL CA C 63.840 0.024 . 1067 100 105 VAL CB C 32.969 0.024 . 1068 100 105 VAL CG1 C 20.328 0.026 . 1069 100 105 VAL N N 123.800 0.012 . stop_ save_