data_16345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and backbone dynamics of the permutant P54-55 ; _BMRB_accession_number 16345 _BMRB_flat_file_name bmr16345.str _Entry_type original _Submission_date 2009-06-10 _Accession_date 2009-06-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure and backbone dynamics of the permutant S6p3' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohman Anders . . 2 Oliveberg Mikael . . 3 Oman Tommy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 537 "13C chemical shifts" 393 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2010-01-21 update BMRB 'complete entry citation' 2009-12-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16344 'Solution structure of parent protein S6.' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The HD-exchange motions of ribosomal protein S6 are insensitive to reversal of the protein-folding pathway.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19966220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Haglund Ellinor . . 2 Lind Jesper . . 3 Oman Tommy . . 4 Ohman Anders . . 5 Maler Lena . . 6 Oliveberg Mikael . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 106 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21619 _Page_last 21624 _Year 2009 _Details . loop_ _Keyword 'backbone dynamics' NMR S6 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'permutant P54-55' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'permutant P54-55' $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 'permutant P54-55' _Molecular_mass 11258.984 _Mol_thiol_state 'not present' _Details 'Permutant of the ribosomal protein S6 from Thermus thermophilus' ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MDPQGYFLWYQVEMPEDRVN DLARELRIRDNVRRVMVVAS TTPGRYEVNIVLNPNLDQSQ LALEKEIIQRALENYGARVE KVEELGLRRLAYPIAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PRO 4 GLN 5 GLY 6 TYR 7 PHE 8 LEU 9 TRP 10 TYR 11 GLN 12 VAL 13 GLU 14 MET 15 PRO 16 GLU 17 ASP 18 ARG 19 VAL 20 ASN 21 ASP 22 LEU 23 ALA 24 ARG 25 GLU 26 LEU 27 ARG 28 ILE 29 ARG 30 ASP 31 ASN 32 VAL 33 ARG 34 ARG 35 VAL 36 MET 37 VAL 38 VAL 39 ALA 40 SER 41 THR 42 THR 43 PRO 44 GLY 45 ARG 46 TYR 47 GLU 48 VAL 49 ASN 50 ILE 51 VAL 52 LEU 53 ASN 54 PRO 55 ASN 56 LEU 57 ASP 58 GLN 59 SER 60 GLN 61 LEU 62 ALA 63 LEU 64 GLU 65 LYS 66 GLU 67 ILE 68 ILE 69 GLN 70 ARG 71 ALA 72 LEU 73 GLU 74 ASN 75 TYR 76 GLY 77 ALA 78 ARG 79 VAL 80 GLU 81 LYS 82 VAL 83 GLU 84 GLU 85 LEU 86 GLY 87 LEU 88 ARG 89 ARG 90 LEU 91 ALA 92 TYR 93 PRO 94 ILE 95 ALA 96 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KJW "Solution Structure And Backbone Dynamics Of The Permutant P54-55" 100.00 96 100.00 100.00 4.66e-61 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 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli BL21 pLysS pRSETA 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 . mM 0.8 1.2 [U-15N] MES 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.8 1.2 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.8 1.2 '[U-13C; U-15N]' MES 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version . loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Mulder _Saveframe_category software _Name Mulder _Version . loop_ _Vendor _Address _Electronic_address 'P. Padrta & V. Sklenar' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 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_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_DQF-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 0.06 . M pH 6.3 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $ANSIG stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'permutant P54-55' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HB2 H 2.001 0.005 1 2 1 1 MET HB3 H 2.001 0.005 1 3 1 1 MET C C 178.079 0.050 1 4 1 1 MET CB C 22.322 0.050 1 5 2 2 ASP H H 8.354 0.005 1 6 2 2 ASP HA H 4.465 0.005 1 7 2 2 ASP HB2 H 3.692 0.005 2 8 2 2 ASP HB3 H 3.990 0.005 2 9 2 2 ASP CA C 56.482 0.050 1 10 2 2 ASP N N 115.059 0.050 1 11 3 3 PRO HA H 4.457 0.005 1 12 3 3 PRO HB2 H 1.933 0.005 2 13 3 3 PRO HB3 H 2.278 0.005 2 14 3 3 PRO HD2 H 3.492 0.005 1 15 3 3 PRO HD3 H 3.492 0.005 1 16 3 3 PRO HG2 H 2.105 0.005 1 17 3 3 PRO HG3 H 2.105 0.005 1 18 3 3 PRO C C 176.347 0.050 1 19 3 3 PRO CA C 64.918 0.050 1 20 3 3 PRO CB C 30.502 0.050 1 21 3 3 PRO CG C 25.010 0.050 1 22 4 4 GLN H H 8.351 0.005 1 23 4 4 GLN HA H 5.038 0.005 1 24 4 4 GLN HB2 H 1.844 0.005 2 25 4 4 GLN HB3 H 2.050 0.005 2 26 4 4 GLN HE21 H 6.679 0.005 1 27 4 4 GLN HE22 H 7.354 0.005 1 28 4 4 GLN HG2 H 2.294 0.005 1 29 4 4 GLN HG3 H 2.294 0.005 1 30 4 4 GLN C C 174.835 0.050 1 31 4 4 GLN CA C 55.316 0.050 1 32 4 4 GLN CB C 31.607 0.050 1 33 4 4 GLN CG C 32.587 0.050 1 34 4 4 GLN N N 119.504 0.050 1 35 4 4 GLN NE2 N 111.171 0.050 1 36 5 5 GLY H H 8.660 0.005 1 37 5 5 GLY HA2 H 4.237 0.005 1 38 5 5 GLY HA3 H 4.363 0.005 1 39 5 5 GLY C C 169.664 0.050 1 40 5 5 GLY CA C 44.212 0.050 1 41 5 5 GLY N N 104.098 0.050 1 42 6 6 TYR H H 8.813 0.005 1 43 6 6 TYR HA H 4.642 0.005 1 44 6 6 TYR HB2 H 2.416 0.005 2 45 6 6 TYR HB3 H 3.077 0.005 2 46 6 6 TYR C C 175.410 0.050 1 47 6 6 TYR CA C 59.003 0.050 1 48 6 6 TYR CB C 39.668 0.050 1 49 6 6 TYR N N 123.593 0.050 1 50 7 7 PHE H H 9.120 0.005 1 51 7 7 PHE HA H 4.645 0.005 1 52 7 7 PHE HB2 H 2.759 0.005 2 53 7 7 PHE HB3 H 3.172 0.005 2 54 7 7 PHE HD1 H 7.373 0.005 1 55 7 7 PHE HD2 H 7.373 0.005 1 56 7 7 PHE C C 175.061 0.050 1 57 7 7 PHE CA C 60.137 0.050 1 58 7 7 PHE CB C 40.797 0.050 1 59 7 7 PHE N N 130.377 0.050 1 60 8 8 LEU H H 9.285 0.005 1 61 8 8 LEU HA H 4.957 0.005 1 62 8 8 LEU HB2 H 1.674 0.005 2 63 8 8 LEU HB3 H 1.868 0.005 2 64 8 8 LEU HD1 H 0.993 0.005 2 65 8 8 LEU HD2 H 1.041 0.005 2 66 8 8 LEU HG H 1.774 0.005 1 67 8 8 LEU C C 174.574 0.050 1 68 8 8 LEU CA C 55.221 0.050 1 69 8 8 LEU CB C 46.761 0.050 1 70 8 8 LEU CD1 C 22.648 0.050 1 71 8 8 LEU CD2 C 22.648 0.050 1 72 8 8 LEU CG C 25.417 0.050 1 73 8 8 LEU N N 123.590 0.050 1 74 9 9 TRP H H 8.603 0.005 1 75 9 9 TRP HA H 5.490 0.005 1 76 9 9 TRP HB2 H 3.097 0.005 2 77 9 9 TRP HB3 H 3.192 0.005 2 78 9 9 TRP HD1 H 7.441 0.005 1 79 9 9 TRP HE1 H 10.287 0.005 1 80 9 9 TRP HZ2 H 7.228 0.005 1 81 9 9 TRP C C 173.543 0.050 1 82 9 9 TRP CA C 57.872 0.050 1 83 9 9 TRP CB C 31.363 0.050 1 84 9 9 TRP N N 125.100 0.050 1 85 9 9 TRP NE1 N 130.641 0.050 1 86 10 10 TYR H H 8.405 0.005 1 87 10 10 TYR HA H 4.898 0.005 1 88 10 10 TYR HB2 H 2.437 0.005 2 89 10 10 TYR HD1 H 6.813 0.005 1 90 10 10 TYR HD2 H 6.813 0.005 1 91 10 10 TYR C C 176.986 0.050 1 92 10 10 TYR CA C 56.779 0.050 1 93 10 10 TYR CB C 41.495 0.050 1 94 10 10 TYR N N 123.343 0.050 1 95 11 11 GLN H H 8.549 0.005 1 96 11 11 GLN HA H 4.838 0.005 1 97 11 11 GLN HB2 H 1.757 0.005 1 98 11 11 GLN HB3 H 1.757 0.005 1 99 11 11 GLN HE21 H 6.944 0.005 1 100 11 11 GLN HE22 H 7.911 0.005 1 101 11 11 GLN HG2 H 1.969 0.005 1 102 11 11 GLN HG3 H 1.969 0.005 1 103 11 11 GLN C C 175.716 0.050 1 104 11 11 GLN CA C 55.435 0.050 1 105 11 11 GLN CB C 29.683 0.050 1 106 11 11 GLN CG C 33.480 0.050 1 107 11 11 GLN N N 122.488 0.050 1 108 11 11 GLN NE2 N 112.700 0.050 1 109 12 12 VAL H H 9.195 0.005 1 110 12 12 VAL HA H 5.533 0.005 1 111 12 12 VAL HB H 1.858 0.005 1 112 12 12 VAL HG1 H 0.619 0.005 2 113 12 12 VAL HG2 H 0.711 0.005 2 114 12 12 VAL C C 173.753 0.050 1 115 12 12 VAL CA C 58.687 0.050 1 116 12 12 VAL CB C 33.853 0.050 1 117 12 12 VAL CG1 C 15.757 0.050 2 118 12 12 VAL CG2 C 19.058 0.050 2 119 12 12 VAL N N 118.986 0.050 1 120 13 13 GLU H H 8.796 0.005 1 121 13 13 GLU HA H 5.180 0.005 1 122 13 13 GLU HB2 H 1.721 0.005 2 123 13 13 GLU HB3 H 2.152 0.005 2 124 13 13 GLU HG2 H 2.234 0.005 1 125 13 13 GLU HG3 H 2.234 0.005 1 126 13 13 GLU C C 175.664 0.050 1 127 13 13 GLU CA C 55.732 0.050 1 128 13 13 GLU CB C 29.940 0.050 1 129 13 13 GLU CG C 34.525 0.050 1 130 13 13 GLU N N 123.503 0.050 1 131 14 14 MET H H 8.502 0.005 1 132 14 14 MET HA H 4.993 0.005 1 133 14 14 MET HB2 H 1.825 0.005 2 134 14 14 MET HB3 H 2.016 0.005 2 135 14 14 MET CA C 55.300 0.050 1 136 14 14 MET CB C 32.728 0.050 1 137 14 14 MET N N 123.874 0.050 1 138 15 15 PRO HA H 4.574 0.005 1 139 15 15 PRO HB2 H 1.937 0.005 2 140 15 15 PRO HB3 H 2.444 0.005 2 141 15 15 PRO C C 178.047 0.050 1 142 15 15 PRO CA C 63.888 0.050 1 143 15 15 PRO CB C 30.829 0.050 1 144 15 15 PRO CG C 25.754 0.050 1 145 16 16 GLU H H 8.744 0.005 1 146 16 16 GLU HA H 3.875 0.005 1 147 16 16 GLU HB2 H 2.021 0.005 2 148 16 16 GLU HB3 H 2.229 0.005 2 149 16 16 GLU C C 177.884 0.050 1 150 16 16 GLU CA C 59.951 0.050 1 151 16 16 GLU CB C 28.249 0.050 1 152 16 16 GLU CG C 34.181 0.050 1 153 16 16 GLU N N 124.436 0.050 1 154 17 17 ASP H H 8.563 0.005 1 155 17 17 ASP HA H 4.354 0.005 1 156 17 17 ASP HB2 H 2.652 0.005 2 157 17 17 ASP HB3 H 2.752 0.005 2 158 17 17 ASP C C 177.226 0.050 1 159 17 17 ASP CA C 56.154 0.050 1 160 17 17 ASP CB C 38.612 0.050 1 161 17 17 ASP N N 114.686 0.050 1 162 18 18 ARG H H 7.461 0.005 1 163 18 18 ARG HA H 4.634 0.005 1 164 18 18 ARG HB2 H 1.700 0.005 2 165 18 18 ARG HB3 H 2.239 0.005 2 166 18 18 ARG HD2 H 3.204 0.005 1 167 18 18 ARG HD3 H 3.204 0.005 1 168 18 18 ARG HG2 H 1.675 0.005 2 169 18 18 ARG HG3 H 1.819 0.005 2 170 18 18 ARG C C 176.452 0.050 1 171 18 18 ARG CA C 56.364 0.050 1 172 18 18 ARG CB C 29.704 0.050 1 173 18 18 ARG CD C 41.830 0.050 1 174 18 18 ARG CG C 23.828 0.050 1 175 18 18 ARG N N 116.856 0.050 1 176 19 19 VAL H H 7.207 0.005 1 177 19 19 VAL HA H 3.197 0.005 1 178 19 19 VAL HB H 1.593 0.005 1 179 19 19 VAL HG1 H 0.379 0.005 2 180 19 19 VAL HG2 H 0.347 0.005 2 181 19 19 VAL C C 176.651 0.050 1 182 19 19 VAL CA C 68.415 0.050 1 183 19 19 VAL CB C 29.704 0.050 1 184 19 19 VAL CG1 C 17.110 0.050 2 185 19 19 VAL CG2 C 18.459 0.050 2 186 19 19 VAL N N 120.344 0.050 1 187 20 20 ASN H H 8.128 0.005 1 188 20 20 ASN HA H 4.300 0.005 1 189 20 20 ASN HB2 H 2.602 0.005 2 190 20 20 ASN HB3 H 2.714 0.005 2 191 20 20 ASN HD21 H 6.903 0.005 1 192 20 20 ASN HD22 H 7.583 0.005 1 193 20 20 ASN C C 176.681 0.050 1 194 20 20 ASN CA C 56.757 0.050 1 195 20 20 ASN CB C 36.252 0.050 1 196 20 20 ASN N N 117.838 0.050 1 197 20 20 ASN ND2 N 113.057 0.050 1 198 21 21 ASP H H 7.970 0.005 1 199 21 21 ASP HA H 4.247 0.005 1 200 21 21 ASP HB2 H 2.551 0.005 2 201 21 21 ASP HB3 H 2.720 0.005 2 202 21 21 ASP C C 177.566 0.050 1 203 21 21 ASP CA C 58.062 0.050 1 204 21 21 ASP CB C 39.748 0.050 1 205 21 21 ASP N N 122.369 0.050 1 206 22 22 LEU H H 7.604 0.005 1 207 22 22 LEU HA H 2.985 0.005 1 208 22 22 LEU HB2 H 0.853 0.005 2 209 22 22 LEU HB3 H 1.626 0.005 2 210 22 22 LEU HD1 H 0.508 0.005 1 211 22 22 LEU HD2 H 0.508 0.005 1 212 22 22 LEU HG H 1.030 0.005 1 213 22 22 LEU C C 177.512 0.050 1 214 22 22 LEU CA C 58.434 0.050 1 215 22 22 LEU CB C 39.524 0.050 1 216 22 22 LEU CD1 C 20.678 0.050 1 217 22 22 LEU CD2 C 20.678 0.050 1 218 22 22 LEU CG C 24.998 0.050 1 219 22 22 LEU N N 122.486 0.050 1 220 23 23 ALA H H 7.915 0.005 1 221 23 23 ALA HA H 3.502 0.005 1 222 23 23 ALA HB H 1.232 0.005 1 223 23 23 ALA C C 178.478 0.050 1 224 23 23 ALA CA C 56.579 0.050 1 225 23 23 ALA CB C 14.502 0.050 1 226 23 23 ALA N N 119.716 0.050 1 227 24 24 ARG H H 7.551 0.005 1 228 24 24 ARG HA H 3.758 0.005 1 229 24 24 ARG HB2 H 1.838 0.005 1 230 24 24 ARG HB3 H 1.838 0.005 1 231 24 24 ARG HD2 H 3.167 0.005 1 232 24 24 ARG HD3 H 3.167 0.005 1 233 24 24 ARG HG2 H 1.670 0.005 1 234 24 24 ARG HG3 H 1.670 0.005 1 235 24 24 ARG C C 178.463 0.050 1 236 24 24 ARG CA C 60.795 0.050 1 237 24 24 ARG CB C 27.943 0.050 1 238 24 24 ARG CD C 42.691 0.050 1 239 24 24 ARG CG C 25.027 0.050 1 240 24 24 ARG N N 115.532 0.050 1 241 25 25 GLU H H 7.657 0.005 1 242 25 25 GLU HA H 3.939 0.005 1 243 25 25 GLU HB2 H 1.900 0.005 2 244 25 25 GLU HB3 H 2.172 0.005 2 245 25 25 GLU HG2 H 2.198 0.005 1 246 25 25 GLU HG3 H 2.198 0.005 1 247 25 25 GLU C C 179.763 0.050 1 248 25 25 GLU CA C 60.161 0.050 1 249 25 25 GLU CB C 26.812 0.050 1 250 25 25 GLU CG C 34.278 0.050 1 251 25 25 GLU N N 119.631 0.050 1 252 26 26 LEU H H 8.183 0.005 1 253 26 26 LEU HA H 3.938 0.005 1 254 26 26 LEU HB2 H 1.044 0.005 2 255 26 26 LEU HB3 H 1.849 0.005 2 256 26 26 LEU HD1 H 0.501 0.005 1 257 26 26 LEU HD2 H 0.501 0.005 1 258 26 26 LEU HG H 1.739 0.005 1 259 26 26 LEU C C 178.114 0.050 1 260 26 26 LEU CA C 57.829 0.050 1 261 26 26 LEU CB C 42.226 0.050 1 262 26 26 LEU CD1 C 23.876 0.050 1 263 26 26 LEU CD2 C 23.876 0.050 1 264 26 26 LEU CG C 23.822 0.050 1 265 26 26 LEU N N 117.864 0.050 1 266 27 27 ARG H H 7.449 0.005 1 267 27 27 ARG HA H 3.855 0.005 1 268 27 27 ARG HB2 H 1.719 0.005 2 269 27 27 ARG HB3 H 1.822 0.005 2 270 27 27 ARG HD2 H 3.072 0.005 1 271 27 27 ARG HD3 H 3.072 0.005 1 272 27 27 ARG HE H 7.322 0.005 1 273 27 27 ARG HG2 H 1.442 0.005 1 274 27 27 ARG HG3 H 1.442 0.005 1 275 27 27 ARG C C 177.225 0.050 1 276 27 27 ARG CA C 58.517 0.050 1 277 27 27 ARG CB C 28.990 0.050 1 278 27 27 ARG CG C 27.401 0.050 1 279 27 27 ARG N N 113.181 0.050 1 280 27 27 ARG NE N 118.359 0.050 1 281 28 28 ILE H H 7.192 0.005 1 282 28 28 ILE HA H 3.877 0.005 1 283 28 28 ILE HB H 1.928 0.005 1 284 28 28 ILE HD1 H 0.893 0.005 1 285 28 28 ILE HG12 H 1.285 0.005 2 286 28 28 ILE HG13 H 1.544 0.005 2 287 28 28 ILE HG2 H 1.538 0.005 1 288 28 28 ILE C C 176.989 0.050 1 289 28 28 ILE CA C 64.962 0.050 1 290 28 28 ILE CB C 37.247 0.050 1 291 28 28 ILE CD1 C 10.968 0.050 1 292 28 28 ILE CG1 C 25.450 0.050 1 293 28 28 ILE CG2 C 13.956 0.050 1 294 28 28 ILE N N 115.800 0.050 1 295 29 29 ARG H H 6.754 0.005 1 296 29 29 ARG HA H 4.139 0.005 1 297 29 29 ARG HB2 H 1.683 0.005 2 298 29 29 ARG HB3 H 2.195 0.005 2 299 29 29 ARG HG2 H 1.887 0.005 2 300 29 29 ARG C C 177.348 0.050 1 301 29 29 ARG CA C 56.593 0.050 1 302 29 29 ARG CB C 27.110 0.050 1 303 29 29 ARG CG C 24.206 0.050 1 304 29 29 ARG N N 119.484 0.050 1 305 30 30 ASP H H 8.451 0.005 1 306 30 30 ASP HA H 4.260 0.005 1 307 30 30 ASP HB2 H 2.520 0.005 1 308 30 30 ASP HB3 H 2.520 0.005 1 309 30 30 ASP C C 177.812 0.050 1 310 30 30 ASP CA C 57.924 0.050 1 311 30 30 ASP CB C 40.058 0.050 1 312 30 30 ASP N N 123.641 0.050 1 313 31 31 ASN H H 8.827 0.005 1 314 31 31 ASN HA H 4.777 0.005 1 315 31 31 ASN HB2 H 2.532 0.005 2 316 31 31 ASN HB3 H 2.701 0.005 2 317 31 31 ASN HD21 H 7.254 0.005 1 318 31 31 ASN HD22 H 7.936 0.005 1 319 31 31 ASN C C 174.645 0.050 1 320 31 31 ASN CA C 54.466 0.050 1 321 31 31 ASN CB C 37.621 0.050 1 322 31 31 ASN N N 112.298 0.050 1 323 31 31 ASN ND2 N 115.583 0.050 1 324 32 32 VAL H H 7.724 0.005 1 325 32 32 VAL HA H 3.960 0.005 1 326 32 32 VAL HB H 2.283 0.005 1 327 32 32 VAL HG1 H 0.751 0.005 2 328 32 32 VAL HG2 H 0.634 0.005 2 329 32 32 VAL C C 174.991 0.050 1 330 32 32 VAL CA C 64.600 0.050 1 331 32 32 VAL CB C 28.967 0.050 1 332 32 32 VAL CG1 C 19.205 0.050 2 333 32 32 VAL CG2 C 20.042 0.050 2 334 32 32 VAL N N 122.128 0.050 1 335 33 33 ARG H H 9.200 0.005 1 336 33 33 ARG HA H 4.326 0.005 1 337 33 33 ARG HB2 H 1.387 0.005 2 338 33 33 ARG HB3 H 1.700 0.005 2 339 33 33 ARG HG2 H 1.510 0.005 1 340 33 33 ARG HG3 H 1.510 0.005 1 341 33 33 ARG C C 176.978 0.050 1 342 33 33 ARG CA C 56.644 0.050 1 343 33 33 ARG CB C 28.888 0.050 1 344 33 33 ARG CG C 23.866 0.050 1 345 33 33 ARG N N 126.605 0.050 1 346 34 34 ARG H H 7.616 0.005 1 347 34 34 ARG HA H 4.462 0.005 1 348 34 34 ARG HB2 H 1.562 0.005 1 349 34 34 ARG HB3 H 1.562 0.005 1 350 34 34 ARG C C 173.450 0.050 1 351 34 34 ARG CA C 56.783 0.050 1 352 34 34 ARG CB C 32.673 0.050 1 353 34 34 ARG CG C 24.644 0.050 1 354 34 34 ARG N N 116.839 0.050 1 355 35 35 VAL H H 8.908 0.005 1 356 35 35 VAL HA H 4.794 0.005 1 357 35 35 VAL HB H 1.745 0.005 1 358 35 35 VAL HG1 H 0.698 0.005 2 359 35 35 VAL HG2 H 0.745 0.005 2 360 35 35 VAL C C 174.646 0.050 1 361 35 35 VAL CA C 62.654 0.050 1 362 35 35 VAL CB C 33.379 0.050 1 363 35 35 VAL CG1 C 17.464 0.050 2 364 35 35 VAL CG2 C 19.834 0.050 2 365 35 35 VAL N N 123.848 0.050 1 366 36 36 MET H H 9.103 0.005 1 367 36 36 MET HA H 4.791 0.005 1 368 36 36 MET HB2 H 1.915 0.005 2 369 36 36 MET HB3 H 2.050 0.005 2 370 36 36 MET HG2 H 2.436 0.005 1 371 36 36 MET HG3 H 2.436 0.005 1 372 36 36 MET C C 174.325 0.050 1 373 36 36 MET CA C 55.360 0.050 1 374 36 36 MET CB C 34.581 0.050 1 375 36 36 MET CG C 30.109 0.050 1 376 36 36 MET N N 127.536 0.050 1 377 37 37 VAL H H 9.031 0.005 1 378 37 37 VAL HA H 4.960 0.005 1 379 37 37 VAL HB H 1.878 0.005 1 380 37 37 VAL HG1 H 0.689 0.005 1 381 37 37 VAL HG2 H 0.689 0.005 1 382 37 37 VAL C C 175.015 0.050 1 383 37 37 VAL CA C 59.212 0.050 1 384 37 37 VAL CB C 30.782 0.050 1 385 37 37 VAL CG1 C 19.482 0.050 1 386 37 37 VAL CG2 C 19.482 0.050 1 387 37 37 VAL N N 127.916 0.050 1 388 38 38 VAL H H 9.099 0.005 1 389 38 38 VAL HA H 4.538 0.005 1 390 38 38 VAL HB H 2.124 0.005 1 391 38 38 VAL HG1 H 0.925 0.005 2 392 38 38 VAL HG2 H 0.958 0.005 2 393 38 38 VAL C C 174.879 0.050 1 394 38 38 VAL CA C 61.400 0.050 1 395 38 38 VAL CB C 34.136 0.050 1 396 38 38 VAL CG1 C 17.805 0.050 1 397 38 38 VAL CG2 C 17.805 0.050 1 398 38 38 VAL N N 126.330 0.050 1 399 39 39 ALA H H 8.920 0.005 1 400 39 39 ALA HA H 4.074 0.005 1 401 39 39 ALA HB H 1.383 0.005 1 402 39 39 ALA C C 177.479 0.050 1 403 39 39 ALA CA C 53.826 0.050 1 404 39 39 ALA CB C 15.501 0.050 1 405 39 39 ALA N N 129.245 0.050 1 406 40 40 SER H H 7.684 0.005 1 407 40 40 SER HA H 4.454 0.005 1 408 40 40 SER HB2 H 3.565 0.005 2 409 40 40 SER HB3 H 3.735 0.005 2 410 40 40 SER C C 174.935 0.050 1 411 40 40 SER CA C 57.610 0.050 1 412 40 40 SER CB C 65.562 0.050 1 413 40 40 SER N N 116.522 0.050 1 414 41 41 THR H H 8.305 0.005 1 415 41 41 THR HA H 4.049 0.005 1 416 41 41 THR HB H 4.335 0.005 1 417 41 41 THR HG2 H 1.245 0.005 1 418 41 41 THR C C 175.871 0.050 1 419 41 41 THR CA C 65.558 0.050 1 420 41 41 THR CB C 70.789 0.050 1 421 41 41 THR CG2 C 19.369 0.050 1 422 41 41 THR N N 114.349 0.050 1 423 42 42 THR H H 8.213 0.005 1 424 42 42 THR HA H 4.489 0.005 1 425 42 42 THR HB H 3.845 0.005 1 426 42 42 THR HG2 H 1.116 0.005 1 427 42 42 THR CA C 61.463 0.050 1 428 42 42 THR CB C 71.750 0.050 1 429 42 42 THR CG2 C 17.754 0.050 1 430 42 42 THR N N 120.883 0.050 1 431 43 43 PRO HA H 4.201 0.005 1 432 43 43 PRO HB2 H 1.814 0.005 2 433 43 43 PRO HB3 H 2.265 0.005 2 434 43 43 PRO C C 177.674 0.050 1 435 43 43 PRO CA C 65.433 0.050 1 436 43 43 PRO CB C 30.126 0.050 1 437 43 43 PRO CG C 25.295 0.050 1 438 44 44 GLY H H 8.491 0.005 1 439 44 44 GLY HA2 H 3.870 0.005 1 440 44 44 GLY HA3 H 4.204 0.005 1 441 44 44 GLY C C 172.769 0.050 1 442 44 44 GLY CA C 45.230 0.050 1 443 44 44 GLY N N 111.892 0.050 1 444 45 45 ARG H H 7.361 0.005 1 445 45 45 ARG HA H 5.421 0.005 1 446 45 45 ARG HB2 H 1.585 0.005 2 447 45 45 ARG HB3 H 1.755 0.005 2 448 45 45 ARG HD2 H 2.862 0.005 1 449 45 45 ARG HD3 H 2.862 0.005 1 450 45 45 ARG HE H 8.428 0.005 1 451 45 45 ARG HG2 H 1.487 0.005 1 452 45 45 ARG HG3 H 1.487 0.005 1 453 45 45 ARG C C 175.535 0.050 1 454 45 45 ARG CA C 54.565 0.050 1 455 45 45 ARG CB C 30.852 0.050 1 456 45 45 ARG CD C 42.835 0.050 1 457 45 45 ARG CG C 26.211 0.050 1 458 45 45 ARG N N 117.845 0.050 1 459 45 45 ARG NE N 118.174 0.050 1 460 46 46 TYR H H 9.148 0.005 1 461 46 46 TYR HA H 4.786 0.005 1 462 46 46 TYR HB2 H 2.127 0.005 2 463 46 46 TYR HB3 H 2.614 0.005 2 464 46 46 TYR HE1 H 6.641 0.005 1 465 46 46 TYR HE2 H 6.641 0.005 1 466 46 46 TYR C C 173.909 0.050 1 467 46 46 TYR CA C 58.401 0.050 1 468 46 46 TYR CB C 42.183 0.050 1 469 46 46 TYR N N 120.537 0.050 1 470 47 47 GLU H H 9.460 0.005 1 471 47 47 GLU HA H 4.930 0.005 1 472 47 47 GLU HB2 H 1.910 0.005 2 473 47 47 GLU HB3 H 1.997 0.005 2 474 47 47 GLU HG2 H 2.219 0.005 1 475 47 47 GLU HG3 H 2.219 0.005 1 476 47 47 GLU C C 175.071 0.050 1 477 47 47 GLU CA C 55.072 0.050 1 478 47 47 GLU CB C 28.605 0.050 1 479 47 47 GLU CG C 35.557 0.050 1 480 47 47 GLU N N 121.014 0.050 1 481 48 48 VAL H H 9.318 0.005 1 482 48 48 VAL HA H 4.335 0.005 1 483 48 48 VAL HB H 2.023 0.005 1 484 48 48 VAL HG1 H 0.594 0.005 1 485 48 48 VAL HG2 H 0.594 0.005 1 486 48 48 VAL C C 173.909 0.050 1 487 48 48 VAL CA C 62.933 0.050 1 488 48 48 VAL CB C 31.161 0.050 1 489 48 48 VAL CG1 C 17.304 0.050 1 490 48 48 VAL CG2 C 17.304 0.050 1 491 48 48 VAL N N 124.892 0.050 1 492 49 49 ASN H H 8.980 0.005 1 493 49 49 ASN HA H 5.449 0.005 1 494 49 49 ASN HB2 H 2.646 0.005 2 495 49 49 ASN HB3 H 2.935 0.005 2 496 49 49 ASN HD21 H 6.615 0.005 1 497 49 49 ASN HD22 H 7.475 0.005 1 498 49 49 ASN C C 174.034 0.050 1 499 49 49 ASN CA C 53.063 0.050 1 500 49 49 ASN CB C 40.785 0.050 1 501 49 49 ASN N N 125.782 0.050 1 502 49 49 ASN ND2 N 111.387 0.050 1 503 50 50 ILE H H 9.084 0.005 1 504 50 50 ILE HA H 4.713 0.005 1 505 50 50 ILE HB H 1.803 0.005 1 506 50 50 ILE HD1 H 0.905 0.005 1 507 50 50 ILE HG12 H 1.127 0.005 2 508 50 50 ILE HG13 H 1.455 0.005 2 509 50 50 ILE HG2 H 0.854 0.005 1 510 50 50 ILE C C 173.243 0.050 1 511 50 50 ILE CA C 61.553 0.050 1 512 50 50 ILE CB C 41.154 0.050 1 513 50 50 ILE CD1 C 9.451 0.050 1 514 50 50 ILE CG1 C 25.999 0.050 1 515 50 50 ILE CG2 C 14.313 0.050 1 516 50 50 ILE N N 124.902 0.050 1 517 51 51 VAL H H 8.633 0.005 1 518 51 51 VAL HA H 4.404 0.005 1 519 51 51 VAL HB H 1.563 0.005 1 520 51 51 VAL HG1 H 0.002 0.005 2 521 51 51 VAL HG2 H 0.393 0.005 2 522 51 51 VAL C C 175.857 0.050 1 523 51 51 VAL CA C 61.912 0.050 1 524 51 51 VAL CB C 31.021 0.050 1 525 51 51 VAL CG1 C 17.324 0.050 2 526 51 51 VAL CG2 C 19.059 0.050 2 527 51 51 VAL N N 125.764 0.050 1 528 52 52 LEU H H 9.802 0.005 1 529 52 52 LEU HA H 5.231 0.005 1 530 52 52 LEU HB2 H 1.475 0.005 2 531 52 52 LEU HB3 H 1.930 0.005 2 532 52 52 LEU HD1 H 0.724 0.005 1 533 52 52 LEU HD2 H 0.724 0.005 1 534 52 52 LEU HG H 1.633 0.005 1 535 52 52 LEU C C 176.622 0.050 1 536 52 52 LEU CA C 53.471 0.050 1 537 52 52 LEU CB C 44.903 0.050 1 538 52 52 LEU CD1 C 24.062 0.050 1 539 52 52 LEU CD2 C 24.062 0.050 1 540 52 52 LEU CG C 25.170 0.050 1 541 52 52 LEU N N 127.028 0.050 1 542 53 53 ASN H H 8.240 0.005 1 543 53 53 ASN HA H 4.377 0.005 1 544 53 53 ASN HB2 H 2.747 0.005 1 545 53 53 ASN HB3 H 2.747 0.005 1 546 53 53 ASN HD21 H 7.217 0.005 1 547 53 53 ASN HD22 H 7.442 0.005 1 548 53 53 ASN CA C 51.214 0.050 1 549 53 53 ASN CB C 38.347 0.050 1 550 53 53 ASN N N 118.862 0.050 1 551 53 53 ASN ND2 N 111.601 0.050 1 552 54 54 PRO HA H 4.288 0.005 1 553 54 54 PRO HB2 H 1.817 0.005 2 554 54 54 PRO HB3 H 2.181 0.005 2 555 54 54 PRO C C 176.368 0.050 1 556 54 54 PRO CA C 65.300 0.050 1 557 54 54 PRO CB C 31.262 0.050 1 558 54 54 PRO CG C 24.360 0.050 1 559 55 55 ASN H H 8.250 0.005 1 560 55 55 ASN HA H 4.725 0.005 1 561 55 55 ASN HB2 H 2.659 0.005 2 562 55 55 ASN HB3 H 2.881 0.005 2 563 55 55 ASN HD21 H 6.977 0.005 1 564 55 55 ASN HD22 H 7.581 0.005 1 565 55 55 ASN C C 174.711 0.050 1 566 55 55 ASN CA C 53.605 0.050 1 567 55 55 ASN CB C 37.309 0.050 1 568 55 55 ASN N N 118.825 0.050 1 569 55 55 ASN ND2 N 113.699 0.050 1 570 56 56 LEU H H 7.106 0.005 1 571 56 56 LEU HA H 4.291 0.005 1 572 56 56 LEU HB2 H 1.293 0.005 2 573 56 56 LEU HB3 H 1.603 0.005 2 574 56 56 LEU HD1 H 0.644 0.005 2 575 56 56 LEU HD2 H 0.737 0.005 2 576 56 56 LEU HG H 1.727 0.005 1 577 56 56 LEU C C 176.906 0.050 1 578 56 56 LEU CA C 55.233 0.050 1 579 56 56 LEU CB C 41.540 0.050 1 580 56 56 LEU CD1 C 18.873 0.050 2 581 56 56 LEU CD2 C 18.873 0.050 2 582 56 56 LEU CG C 23.583 0.050 1 583 56 56 LEU N N 118.931 0.050 1 584 57 57 ASP H H 8.621 0.005 1 585 57 57 ASP HA H 4.612 0.005 1 586 57 57 ASP HB2 H 2.646 0.005 2 587 57 57 ASP HB3 H 3.146 0.005 2 588 57 57 ASP C C 175.984 0.050 1 589 57 57 ASP CA C 52.723 0.050 1 590 57 57 ASP CB C 39.991 0.050 1 591 57 57 ASP N N 122.184 0.050 1 592 58 58 GLN H H 8.491 0.005 1 593 58 58 GLN HA H 3.852 0.005 1 594 58 58 GLN HB2 H 2.063 0.005 1 595 58 58 GLN HB3 H 2.063 0.005 1 596 58 58 GLN HE21 H 6.856 0.005 1 597 58 58 GLN HE22 H 7.582 0.005 1 598 58 58 GLN HG2 H 2.424 0.005 1 599 58 58 GLN HG3 H 2.424 0.005 1 600 58 58 GLN C C 179.010 0.050 1 601 58 58 GLN CA C 61.028 0.050 1 602 58 58 GLN CB C 26.189 0.050 1 603 58 58 GLN CG C 32.212 0.050 1 604 58 58 GLN N N 116.394 0.050 1 605 58 58 GLN NE2 N 112.850 0.050 1 606 59 59 SER H H 8.289 0.005 1 607 59 59 SER HA H 4.223 0.005 1 608 59 59 SER HB2 H 3.903 0.005 1 609 59 59 SER HB3 H 3.903 0.005 1 610 59 59 SER C C 177.168 0.050 1 611 59 59 SER CA C 62.790 0.050 1 612 59 59 SER CB C 63.919 0.050 1 613 59 59 SER N N 117.146 0.050 1 614 60 60 GLN H H 8.641 0.005 1 615 60 60 GLN HA H 3.971 0.005 1 616 60 60 GLN HB2 H 1.953 0.005 2 617 60 60 GLN HB3 H 2.236 0.005 2 618 60 60 GLN HE21 H 6.692 0.005 1 619 60 60 GLN HE22 H 7.554 0.005 1 620 60 60 GLN HG2 H 2.354 0.005 2 621 60 60 GLN HG3 H 2.605 0.005 2 622 60 60 GLN C C 179.369 0.050 1 623 60 60 GLN CA C 59.589 0.050 1 624 60 60 GLN CB C 27.802 0.050 1 625 60 60 GLN CG C 32.699 0.050 1 626 60 60 GLN N N 124.616 0.050 1 627 60 60 GLN NE2 N 112.038 0.050 1 628 61 61 LEU H H 8.734 0.005 1 629 61 61 LEU HA H 3.699 0.005 1 630 61 61 LEU HB2 H 1.366 0.005 1 631 61 61 LEU HB3 H 1.366 0.005 1 632 61 61 LEU HD1 H 0.263 0.005 2 633 61 61 LEU HD2 H 0.309 0.005 2 634 61 61 LEU HG H 1.232 0.005 1 635 61 61 LEU C C 178.069 0.050 1 636 61 61 LEU CA C 59.281 0.050 1 637 61 61 LEU CB C 41.129 0.050 1 638 61 61 LEU CD1 C 21.105 0.050 2 639 61 61 LEU CD2 C 21.618 0.050 2 640 61 61 LEU CG C 24.134 0.050 1 641 61 61 LEU N N 121.819 0.050 1 642 62 62 ALA H H 7.758 0.005 1 643 62 62 ALA HA H 3.935 0.005 1 644 62 62 ALA HB H 1.478 0.005 1 645 62 62 ALA C C 180.635 0.050 1 646 62 62 ALA CA C 56.205 0.050 1 647 62 62 ALA CB C 14.658 0.050 1 648 62 62 ALA N N 120.255 0.050 1 649 63 63 LEU H H 7.511 0.005 1 650 63 63 LEU HA H 4.158 0.005 1 651 63 63 LEU HB2 H 1.685 0.005 2 652 63 63 LEU HB3 H 1.782 0.005 2 653 63 63 LEU HD1 H 0.873 0.005 1 654 63 63 LEU HD2 H 0.873 0.005 1 655 63 63 LEU HG H 1.592 0.005 1 656 63 63 LEU C C 179.088 0.050 1 657 63 63 LEU CA C 59.129 0.050 1 658 63 63 LEU CB C 40.730 0.050 1 659 63 63 LEU CD1 C 21.876 0.050 1 660 63 63 LEU CD2 C 21.876 0.050 1 661 63 63 LEU CG C 24.547 0.050 1 662 63 63 LEU N N 119.752 0.050 1 663 64 64 GLU H H 8.003 0.005 1 664 64 64 GLU HA H 4.058 0.005 1 665 64 64 GLU HB2 H 2.005 0.005 1 666 64 64 GLU HB3 H 2.005 0.005 1 667 64 64 GLU HG2 H 2.580 0.005 2 668 64 64 GLU C C 180.255 0.050 1 669 64 64 GLU CA C 59.526 0.050 1 670 64 64 GLU CB C 26.189 0.050 1 671 64 64 GLU CG C 33.497 0.050 1 672 64 64 GLU N N 117.066 0.050 1 673 65 65 LYS H H 8.344 0.005 1 674 65 65 LYS HA H 3.847 0.005 1 675 65 65 LYS HB2 H 1.870 0.005 2 676 65 65 LYS HB3 H 1.901 0.005 2 677 65 65 LYS HD2 H 1.583 0.005 1 678 65 65 LYS HD3 H 1.583 0.005 1 679 65 65 LYS HE2 H 2.735 0.005 1 680 65 65 LYS HE3 H 2.777 0.005 1 681 65 65 LYS HG2 H 1.347 0.005 1 682 65 65 LYS HG3 H 1.347 0.005 1 683 65 65 LYS HZ H 9.049 0.005 1 684 65 65 LYS C C 178.837 0.050 1 685 65 65 LYS CA C 61.999 0.050 1 686 65 65 LYS CB C 30.478 0.050 1 687 65 65 LYS CD C 27.455 0.050 1 688 65 65 LYS CE C 40.536 0.050 1 689 65 65 LYS CG C 23.866 0.050 1 690 65 65 LYS N N 117.541 0.050 1 691 66 66 GLU H H 7.969 0.005 1 692 66 66 GLU HA H 4.037 0.005 1 693 66 66 GLU HB2 H 2.187 0.005 1 694 66 66 GLU HB3 H 2.187 0.005 1 695 66 66 GLU HG2 H 2.342 0.005 2 696 66 66 GLU C C 178.910 0.050 1 697 66 66 GLU CA C 60.738 0.050 1 698 66 66 GLU CB C 27.228 0.050 1 699 66 66 GLU CG C 34.678 0.050 1 700 66 66 GLU N N 122.062 0.050 1 701 67 67 ILE H H 8.038 0.005 1 702 67 67 ILE HA H 3.542 0.005 1 703 67 67 ILE HB H 1.959 0.005 1 704 67 67 ILE HD1 H 0.707 0.005 1 705 67 67 ILE HG12 H 1.087 0.005 2 706 67 67 ILE HG13 H 1.690 0.005 2 707 67 67 ILE HG2 H 0.807 0.005 1 708 67 67 ILE C C 179.344 0.050 1 709 67 67 ILE CA C 66.974 0.050 1 710 67 67 ILE CB C 36.600 0.050 1 711 67 67 ILE CD1 C 9.256 0.050 1 712 67 67 ILE CG1 C 27.180 0.050 1 713 67 67 ILE CG2 C 13.334 0.050 1 714 67 67 ILE N N 121.853 0.050 1 715 68 68 ILE H H 8.192 0.005 1 716 68 68 ILE HA H 3.336 0.005 1 717 68 68 ILE HB H 1.797 0.005 1 718 68 68 ILE HG12 H 0.820 0.005 2 719 68 68 ILE HG13 H 1.757 0.005 2 720 68 68 ILE HG2 H 0.473 0.005 1 721 68 68 ILE C C 177.000 0.050 1 722 68 68 ILE CA C 67.531 0.050 1 723 68 68 ILE CB C 37.369 0.050 1 724 68 68 ILE CG1 C 27.777 0.050 1 725 68 68 ILE CG2 C 13.872 0.050 1 726 68 68 ILE N N 122.267 0.050 1 727 69 69 GLN H H 8.142 0.005 1 728 69 69 GLN HA H 3.686 0.005 1 729 69 69 GLN HB2 H 2.136 0.005 2 730 69 69 GLN HB3 H 2.246 0.005 2 731 69 69 GLN HE21 H 6.623 0.005 1 732 69 69 GLN HE22 H 7.660 0.005 1 733 69 69 GLN HG2 H 2.385 0.005 1 734 69 69 GLN HG3 H 2.385 0.005 1 735 69 69 GLN C C 178.477 0.050 1 736 69 69 GLN CA C 60.735 0.050 1 737 69 69 GLN CB C 25.468 0.050 1 738 69 69 GLN CG C 32.213 0.050 1 739 69 69 GLN N N 118.592 0.050 1 740 69 69 GLN NE2 N 111.132 0.050 1 741 70 70 ARG H H 8.102 0.005 1 742 70 70 ARG HA H 4.038 0.005 1 743 70 70 ARG HB2 H 1.855 0.005 1 744 70 70 ARG HB3 H 1.855 0.005 1 745 70 70 ARG HD2 H 3.164 0.005 1 746 70 70 ARG HD3 H 3.164 0.005 1 747 70 70 ARG HG2 H 1.700 0.005 1 748 70 70 ARG HG3 H 1.700 0.005 1 749 70 70 ARG C C 178.264 0.050 1 750 70 70 ARG CA C 60.005 0.050 1 751 70 70 ARG CB C 28.147 0.050 1 752 70 70 ARG CD C 43.052 0.050 1 753 70 70 ARG CG C 24.895 0.050 1 754 70 70 ARG N N 118.848 0.050 1 755 71 71 ALA H H 8.090 0.005 1 756 71 71 ALA HA H 4.234 0.005 1 757 71 71 ALA HB H 1.374 0.005 1 758 71 71 ALA C C 179.607 0.050 1 759 71 71 ALA CA C 56.143 0.050 1 760 71 71 ALA CB C 14.383 0.050 1 761 71 71 ALA N N 123.701 0.050 1 762 72 72 LEU H H 8.356 0.005 1 763 72 72 LEU HA H 3.684 0.005 1 764 72 72 LEU HB2 H 1.034 0.005 2 765 72 72 LEU HB3 H 1.923 0.005 2 766 72 72 LEU HD1 H 0.327 0.005 2 767 72 72 LEU HD2 H 0.110 0.005 2 768 72 72 LEU HG H 1.559 0.005 1 769 72 72 LEU C C 178.858 0.050 1 770 72 72 LEU CA C 60.144 0.050 1 771 72 72 LEU CB C 39.991 0.050 1 772 72 72 LEU CD1 C 21.397 0.050 2 773 72 72 LEU CD2 C 23.339 0.050 2 774 72 72 LEU CG C 23.867 0.050 1 775 72 72 LEU N N 116.980 0.050 1 776 73 73 GLU H H 7.747 0.005 1 777 73 73 GLU HA H 4.063 0.005 1 778 73 73 GLU HB2 H 2.028 0.005 2 779 73 73 GLU HB3 H 2.133 0.005 2 780 73 73 GLU HG2 H 2.251 0.005 2 781 73 73 GLU HG3 H 2.436 0.005 2 782 73 73 GLU C C 181.065 0.050 1 783 73 73 GLU CA C 60.399 0.050 1 784 73 73 GLU CB C 27.314 0.050 1 785 73 73 GLU CG C 34.796 0.050 1 786 73 73 GLU N N 117.521 0.050 1 787 74 74 ASN H H 8.657 0.005 1 788 74 74 ASN HA H 4.342 0.005 1 789 74 74 ASN HB2 H 2.571 0.005 2 790 74 74 ASN HB3 H 2.886 0.005 2 791 74 74 ASN HD21 H 6.655 0.005 1 792 74 74 ASN HD22 H 7.202 0.005 1 793 74 74 ASN C C 176.974 0.050 1 794 74 74 ASN CA C 56.430 0.050 1 795 74 74 ASN CB C 37.157 0.050 1 796 74 74 ASN N N 120.811 0.050 1 797 74 74 ASN ND2 N 111.881 0.050 1 798 75 75 TYR H H 7.857 0.005 1 799 75 75 TYR HA H 4.240 0.005 1 800 75 75 TYR HB2 H 2.585 0.005 2 801 75 75 TYR HB3 H 3.195 0.005 2 802 75 75 TYR HD1 H 7.318 0.005 1 803 75 75 TYR HD2 H 7.318 0.005 1 804 75 75 TYR HE1 H 6.660 0.005 1 805 75 75 TYR HE2 H 6.660 0.005 1 806 75 75 TYR C C 174.108 0.050 1 807 75 75 TYR CA C 60.697 0.050 1 808 75 75 TYR CB C 36.685 0.050 1 809 75 75 TYR N N 116.958 0.050 1 810 76 76 GLY H H 7.647 0.005 1 811 76 76 GLY HA2 H 3.727 0.005 1 812 76 76 GLY HA3 H 3.931 0.005 1 813 76 76 GLY C C 174.472 0.050 1 814 76 76 GLY CA C 45.882 0.050 1 815 76 76 GLY N N 105.335 0.050 1 816 77 77 ALA H H 8.303 0.005 1 817 77 77 ALA HA H 4.758 0.005 1 818 77 77 ALA HB H 1.110 0.005 1 819 77 77 ALA C C 176.829 0.050 1 820 77 77 ALA CA C 51.382 0.050 1 821 77 77 ALA CB C 17.485 0.050 1 822 77 77 ALA N N 120.996 0.050 1 823 78 78 ARG H H 8.606 0.005 1 824 78 78 ARG HA H 4.507 0.005 1 825 78 78 ARG HB2 H 1.844 0.005 2 826 78 78 ARG HB3 H 1.894 0.005 2 827 78 78 ARG C C 176.029 0.050 1 828 78 78 ARG CA C 55.819 0.050 1 829 78 78 ARG CB C 29.685 0.050 1 830 78 78 ARG CD C 42.724 0.050 1 831 78 78 ARG CG C 25.236 0.050 1 832 78 78 ARG N N 123.326 0.050 1 833 79 79 VAL H H 9.065 0.005 1 834 79 79 VAL HA H 3.895 0.005 1 835 79 79 VAL HB H 2.090 0.005 1 836 79 79 VAL HG1 H 0.921 0.005 1 837 79 79 VAL HG2 H 0.921 0.005 1 838 79 79 VAL C C 175.904 0.050 1 839 79 79 VAL CA C 65.543 0.050 1 840 79 79 VAL CB C 29.869 0.050 1 841 79 79 VAL CG1 C 19.499 0.050 1 842 79 79 VAL CG2 C 19.499 0.050 1 843 79 79 VAL N N 127.286 0.050 1 844 80 80 GLU H H 9.124 0.005 1 845 80 80 GLU HA H 4.352 0.005 1 846 80 80 GLU HB2 H 1.763 0.005 2 847 80 80 GLU HB3 H 1.967 0.005 2 848 80 80 GLU HG2 H 2.087 0.005 2 849 80 80 GLU HG3 H 2.261 0.005 2 850 80 80 GLU C C 176.744 0.050 1 851 80 80 GLU CA C 58.395 0.050 1 852 80 80 GLU CB C 29.906 0.050 1 853 80 80 GLU CG C 35.262 0.050 1 854 80 80 GLU N N 128.797 0.050 1 855 81 81 LYS H H 7.726 0.005 1 856 81 81 LYS HA H 4.602 0.005 1 857 81 81 LYS HB2 H 1.758 0.005 2 858 81 81 LYS HB3 H 1.950 0.005 2 859 81 81 LYS HD2 H 1.747 0.005 2 860 81 81 LYS HD3 H 1.789 0.005 2 861 81 81 LYS HE2 H 2.968 0.005 1 862 81 81 LYS HE3 H 2.968 0.005 1 863 81 81 LYS HG2 H 1.435 0.005 1 864 81 81 LYS HG3 H 1.435 0.005 1 865 81 81 LYS C C 173.358 0.050 1 866 81 81 LYS CA C 56.678 0.050 1 867 81 81 LYS CB C 36.347 0.050 1 868 81 81 LYS CD C 27.615 0.050 1 869 81 81 LYS CE C 41.337 0.050 1 870 81 81 LYS CG C 23.148 0.050 1 871 81 81 LYS N N 117.077 0.050 1 872 82 82 VAL H H 8.398 0.005 1 873 82 82 VAL HA H 4.849 0.005 1 874 82 82 VAL HB H 1.812 0.005 1 875 82 82 VAL HG1 H 0.648 0.005 1 876 82 82 VAL HG2 H 0.648 0.005 1 877 82 82 VAL C C 174.928 0.050 1 878 82 82 VAL CA C 61.570 0.050 1 879 82 82 VAL CB C 33.188 0.050 1 880 82 82 VAL CG1 C 16.608 0.050 2 881 82 82 VAL CG2 C 18.426 0.050 2 882 82 82 VAL N N 121.810 0.050 1 883 83 83 GLU H H 9.429 0.005 1 884 83 83 GLU HA H 4.583 0.005 1 885 83 83 GLU HB2 H 1.819 0.005 1 886 83 83 GLU HB3 H 1.819 0.005 1 887 83 83 GLU HG2 H 2.044 0.005 1 888 83 83 GLU HG3 H 2.044 0.005 1 889 83 83 GLU C C 174.283 0.050 1 890 83 83 GLU CA C 56.276 0.050 1 891 83 83 GLU CB C 31.570 0.050 1 892 83 83 GLU CG C 34.519 0.050 1 893 83 83 GLU N N 125.928 0.050 1 894 84 84 GLU H H 9.022 0.005 1 895 84 84 GLU HA H 4.552 0.005 1 896 84 84 GLU HB2 H 2.092 0.005 1 897 84 84 GLU HB3 H 2.092 0.005 1 898 84 84 GLU C C 174.920 0.050 1 899 84 84 GLU CA C 55.692 0.050 1 900 84 84 GLU CB C 26.783 0.050 1 901 84 84 GLU CG C 34.224 0.050 1 902 84 84 GLU N N 127.758 0.050 1 903 85 85 LEU H H 7.762 0.005 1 904 85 85 LEU HA H 4.132 0.005 1 905 85 85 LEU HB2 H 1.248 0.005 2 906 85 85 LEU HB3 H 1.611 0.005 2 907 85 85 LEU HD1 H 0.637 0.005 2 908 85 85 LEU HD2 H 0.747 0.005 2 909 85 85 LEU HG H 1.474 0.005 1 910 85 85 LEU C C 178.696 0.050 1 911 85 85 LEU CA C 57.305 0.050 1 912 85 85 LEU CB C 41.059 0.050 1 913 85 85 LEU CD1 C 20.808 0.050 2 914 85 85 LEU CD2 C 22.859 0.050 2 915 85 85 LEU CG C 25.646 0.050 1 916 85 85 LEU N N 127.096 0.050 1 917 86 86 GLY H H 7.860 0.005 1 918 86 86 GLY HA2 H 2.203 0.005 1 919 86 86 GLY HA3 H 3.812 0.005 1 920 86 86 GLY C C 174.222 0.050 1 921 86 86 GLY CA C 43.479 0.050 1 922 86 86 GLY N N 105.332 0.050 1 923 87 87 LEU H H 8.546 0.005 1 924 87 87 LEU HA H 4.824 0.005 1 925 87 87 LEU HB2 H 1.417 0.005 2 926 87 87 LEU HB3 H 1.666 0.005 2 927 87 87 LEU HD1 H 0.920 0.005 1 928 87 87 LEU HD2 H 0.920 0.005 1 929 87 87 LEU HG H 1.668 0.005 1 930 87 87 LEU C C 177.984 0.050 1 931 87 87 LEU CA C 56.114 0.050 1 932 87 87 LEU CB C 41.574 0.050 1 933 87 87 LEU CD1 C 22.394 0.050 1 934 87 87 LEU CD2 C 22.394 0.050 1 935 87 87 LEU CG C 24.753 0.050 1 936 87 87 LEU N N 122.856 0.050 1 937 88 88 ARG H H 8.830 0.005 1 938 88 88 ARG HA H 4.484 0.005 1 939 88 88 ARG HB2 H 1.128 0.005 1 940 88 88 ARG HB3 H 1.128 0.005 1 941 88 88 ARG HG2 H 1.503 0.005 1 942 88 88 ARG HG3 H 1.503 0.005 1 943 88 88 ARG C C 175.118 0.050 1 944 88 88 ARG CA C 54.864 0.050 1 945 88 88 ARG CB C 32.277 0.050 1 946 88 88 ARG CG C 23.885 0.050 1 947 88 88 ARG N N 123.136 0.050 1 948 89 89 ARG H H 8.288 0.005 1 949 89 89 ARG HA H 4.344 0.005 1 950 89 89 ARG HB2 H 1.736 0.005 1 951 89 89 ARG HB3 H 1.736 0.005 1 952 89 89 ARG HD2 H 3.142 0.005 1 953 89 89 ARG HD3 H 3.142 0.005 1 954 89 89 ARG HG2 H 1.506 0.005 1 955 89 89 ARG HG3 H 1.506 0.005 1 956 89 89 ARG C C 176.029 0.050 1 957 89 89 ARG CA C 57.348 0.050 1 958 89 89 ARG CB C 28.729 0.050 1 959 89 89 ARG CD C 43.304 0.050 1 960 89 89 ARG CG C 25.353 0.050 1 961 89 89 ARG N N 120.468 0.050 1 962 90 90 LEU H H 8.255 0.005 1 963 90 90 LEU HA H 4.374 0.005 1 964 90 90 LEU HB2 H 1.275 0.005 2 965 90 90 LEU HB3 H 1.551 0.005 2 966 90 90 LEU HD1 H 0.746 0.005 1 967 90 90 LEU HD2 H 0.746 0.005 1 968 90 90 LEU HG H 1.444 0.005 1 969 90 90 LEU C C 176.051 0.050 1 970 90 90 LEU CA C 55.732 0.050 1 971 90 90 LEU CB C 42.088 0.050 1 972 90 90 LEU CD1 C 22.264 0.050 1 973 90 90 LEU CD2 C 22.264 0.050 1 974 90 90 LEU CG C 24.962 0.050 1 975 90 90 LEU N N 124.172 0.050 1 976 91 91 ALA H H 8.196 0.005 1 977 91 91 ALA HA H 4.086 0.005 1 978 91 91 ALA HB H 1.245 0.005 1 979 91 91 ALA C C 175.617 0.050 1 980 91 91 ALA CA C 52.299 0.050 1 981 91 91 ALA CB C 16.767 0.050 1 982 91 91 ALA N N 123.898 0.050 1 983 92 92 TYR H H 7.977 0.005 1 984 92 92 TYR HA H 4.672 0.005 1 985 92 92 TYR HB2 H 2.779 0.005 2 986 92 92 TYR HB3 H 2.979 0.005 2 987 92 92 TYR CA C 57.042 0.050 1 988 92 92 TYR CB C 39.056 0.050 1 989 92 92 TYR N N 120.378 0.050 1 990 93 93 PRO HA H 4.362 0.005 1 991 93 93 PRO HB2 H 1.825 0.005 2 992 93 93 PRO HB3 H 2.163 0.005 2 993 93 93 PRO C C 176.373 0.050 1 994 93 93 PRO CA C 64.498 0.050 1 995 93 93 PRO CB C 30.028 0.050 1 996 93 93 PRO CD C 50.983 0.050 1 997 93 93 PRO CG C 24.988 0.050 1 998 94 94 ILE H H 8.127 0.005 1 999 94 94 ILE HA H 4.094 0.005 1 1000 94 94 ILE HB H 1.775 0.005 1 1001 94 94 ILE HD1 H 0.825 0.005 1 1002 94 94 ILE HG12 H 0.969 0.005 2 1003 94 94 ILE HG13 H 1.579 0.005 2 1004 94 94 ILE HG2 H 0.903 0.005 1 1005 94 94 ILE C C 175.617 0.050 1 1006 94 94 ILE CA C 62.284 0.050 1 1007 94 94 ILE CB C 37.874 0.050 1 1008 94 94 ILE CD1 C 9.278 0.050 1 1009 94 94 ILE CG1 C 24.865 0.050 1 1010 94 94 ILE CG2 C 14.247 0.050 1 1011 94 94 ILE N N 121.332 0.050 1 1012 95 95 ALA H H 8.281 0.005 1 1013 95 95 ALA HA H 4.311 0.005 1 1014 95 95 ALA HB H 1.326 0.005 1 1015 95 95 ALA C C 176.222 0.050 1 1016 95 95 ALA CA C 52.670 0.050 1 1017 95 95 ALA CB C 16.518 0.050 1 1018 95 95 ALA N N 129.133 0.050 1 1019 96 96 LYS H H 7.892 0.005 1 1020 96 96 LYS HA H 4.078 0.005 1 1021 96 96 LYS HB2 H 1.629 0.005 2 1022 96 96 LYS HB3 H 1.733 0.005 2 1023 96 96 LYS HD2 H 1.635 0.005 1 1024 96 96 LYS HD3 H 1.635 0.005 1 1025 96 96 LYS HE2 H 2.882 0.005 1 1026 96 96 LYS HE3 H 2.882 0.005 1 1027 96 96 LYS HG2 H 1.337 0.005 1 1028 96 96 LYS HG3 H 1.337 0.005 1 1029 96 96 LYS CA C 58.739 0.050 1 1030 96 96 LYS CB C 32.025 0.050 1 1031 96 96 LYS CD C 27.187 0.050 1 1032 96 96 LYS CE C 41.329 0.050 1 1033 96 96 LYS CG C 22.418 0.050 1 1034 96 96 LYS N N 126.645 0.050 1 stop_ save_