data_6834 #Corrected using PDB structure: 2A7OA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 37 Y HA 5.05 4.12 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 42 C CB 26.27 32.13 # 80 C CB 24.32 30.15 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 49 T N 108.11 118.23 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted #104 K H 5.71 7.88 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.04 -0.15 -0.06 N/A -0.22 -0.00 # #bmr6834.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6834.str file): #HA CA CB CO N HN #N/A -0.11 -0.11 N/A -0.22 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 +/-0.13 N/A +/-0.35 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.785 0.970 0.994 N/A 0.795 0.558 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.127 0.660 0.645 N/A 1.693 0.285 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the hSet2/HYPB SRI domain ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li M. . . 2 Phatnani H. P. . 5 Greenleaf A. . . 6 Zhou P. . . stop_ _BMRB_accession_number 6834 _BMRB_flat_file_name bmr6834.str _Entry_type new _Submission_date 2005-09-21 _Accession_date 2005-09-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 662 '15N chemical shifts' 110 '13C chemical shifts' 381 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of the Set2-Rpb1 interacting domain of human Set2 and its interaction with the hyperphosphorylated C-terminal domain of Rpb1 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 16314571 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li M. . . 2 Phatnani H. P. . 3 Guan Z. . . 4 Sage H. . . 5 Greenleaf A. L. . 6 Zhou P. . . stop_ _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword "SRI domain" "SRI" "hSRI" "Set2" "hSet2" "phosphoCTD associating protein" "Set2 Rpb1-interacting domain" "PCID" "PCAP" stop_ save_ ################################## # Molecular system description # ################################## save_system_HYPB _Saveframe_category molecular_system _Mol_system_name "Huntingtin interacting protein B isoform 1" _Abbreviation_common HYPB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Huntingtin interacting protein B" $hSRI_domain stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2A7O ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_hSRI_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "the Set2-Rpb1-Interacting domain of Huntingtin interacting protein B isoform 1" _Name_variant . _Abbreviation_common "hSRI domain" _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GSHMTAEADTSSELAKKSKE VFRKEMSQFIVQCLNPYRKP DCKVGRITTTEDFKHLARKL THGVMNKELKYCKNPEDLEC NENVKHKTKEYIKKYMQKFG AVYKPKEDTELE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 THR 6 ALA 7 GLU 8 ALA 9 ASP 10 THR 11 SER 12 SER 13 GLU 14 LEU 15 ALA 16 LYS 17 LYS 18 SER 19 LYS 20 GLU 21 VAL 22 PHE 23 ARG 24 LYS 25 GLU 26 MET 27 SER 28 GLN 29 PHE 30 ILE 31 VAL 32 GLN 33 CYS 34 LEU 35 ASN 36 PRO 37 TYR 38 ARG 39 LYS 40 PRO 41 ASP 42 CYS 43 LYS 44 VAL 45 GLY 46 ARG 47 ILE 48 THR 49 THR 50 THR 51 GLU 52 ASP 53 PHE 54 LYS 55 HIS 56 LEU 57 ALA 58 ARG 59 LYS 60 LEU 61 THR 62 HIS 63 GLY 64 VAL 65 MET 66 ASN 67 LYS 68 GLU 69 LEU 70 LYS 71 TYR 72 CYS 73 LYS 74 ASN 75 PRO 76 GLU 77 ASP 78 LEU 79 GLU 80 CYS 81 ASN 82 GLU 83 ASN 84 VAL 85 LYS 86 HIS 87 LYS 88 THR 89 LYS 90 GLU 91 TYR 92 ILE 93 LYS 94 LYS 95 TYR 96 MET 97 GLN 98 LYS 99 PHE 100 GLY 101 ALA 102 VAL 103 TYR 104 LYS 105 PRO 106 LYS 107 GLU 108 ASP 109 THR 110 GLU 111 LEU 112 GLU stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2006-01-06 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 2A7O "A Chain A, Solution Structure Of The Hset2HYPBSRI DOMAIN" 100.00 112 100 100 4e-61 DBJ BAD32524.1 "mKIAA1732 protein [Mus musculus]" 15.91 704 100 100 2e-58 DBJ BAB21823.2 "KIAA1732 protein [Homo sapiens]" 5.85 1915 100 100 2e-58 EMBL CAD28492.1 "hypothetical protein [Homo sapiens]" 33.23 337 100 100 2e-58 EMBL CAC28349.1 "huntingtin interacting protein 1 [Homosapiens]" 5.43 2061 100 100 2e-58 GenBank AAC26194.1 "Huntingtin interacting protein [Homosapiens]" 62.92 178 100 100 2e-58 GenBank AAH31601.1 "BC031601 protein [Mus musculus]" 26.86 417 100 100 2e-58 GenBank AAH59049.1 "BC031601 protein [Mus musculus]" 15.20 737 100 100 2e-58 GenBank AAH90954.1 "HYPB protein [Homo sapiens]" 6.07 1845 100 100 2e-58 GenBank AAT77612.1 "HSPC069 isoform a [Homo sapiens]" 5.43 2061 100 100 2e-58 REF XP_864118.1 "PREDICTED: similar to huntingtininteracting protein B isoform 1 isoform 9 [Canisfamiliaris]" 26.42 424 100 100 2e-58 REF XP_604005.2 "PREDICTED: similar to huntingtininteracting protein B isoform 1, partial [Bos taurus]" 13.18 850 100 100 2e-58 REF XP_864138.1 "PREDICTED: similar to huntingtininteracting protein B isoform 2 isoform 10 [Canisfamiliaris]" 4.55 2462 100 100 2e-58 REF XP_864158.1 "PREDICTED: similar to huntingtininteracting protein B isoform 1 isoform 11 [Canisfamiliaris]" 4.37 2562 100 100 2e-58 REF XP_516423.1 "PREDICTED: similar to huntingtininteracting protein B isoform 1; huntingtin interactingprotein 1; huntingtin interacting protein HYPB; HSPC069[Pan troglodytes]" 4.37 2563 100 100 2e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hSRI_domain 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 $hSRI_domain 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM "[U-15N]" KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM "[U-95% 13C; U-98% 15N]" KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM "[U-15N]-Lys" KCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM "[U-95% 13C; U-98% 15N]" KCl 100 mM . D2O 100 % . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM ? KCl 100 mM . D2O 100 % . stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hSRI_domain 2.0 mM "[U-10% 13C]" KCl 100 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Task processing stop_ save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task "data analysis" stop_ save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure solution" stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Task "structure solution" stop_ save_ save_XPLOR-NIH _Saveframe_category software _Name XPLOR-NIH _Version 2.9.7 loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D_15N-separated_NOESY 3D_13C-separated_NOESY 2D NOESY 2D TOCSY HNCA HN(CO)CA HN(CA)CB HN(COCA)CB HNCO HNCA-J 4D HC(CCO)NH-TOCSY 15N-HSQC high-resolution 13C-HSQC RDC experiment in phage ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.01 pH temperature 300 0.1 K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Huntingtin interacting protein B" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 MET CA C 55.55 0.000 1 2 4 MET HA H 4.51 0.009 1 3 4 MET CB C 32.77 0.000 1 4 4 MET HB2 H 1.99 0.007 2 5 4 MET HB3 H 2.10 0.003 2 6 4 MET CG C 31.81 0.017 1 7 4 MET HG2 H 2.47 0.003 2 8 4 MET HG3 H 2.54 0.007 2 9 5 THR H H 8.16 0.013 1 10 5 THR N N 115.33 0.042 1 11 5 THR CA C 61.66 0.003 1 12 5 THR HA H 4.34 0.000 1 13 5 THR CB C 69.68 0.016 1 14 5 THR HB H 4.24 0.000 1 15 5 THR CG2 C 21.39 0.048 1 16 5 THR HG2 H 1.21 0.002 1 17 6 ALA H H 8.38 0.003 1 18 6 ALA N N 126.14 0.039 1 19 6 ALA CA C 52.38 0.046 1 20 6 ALA HA H 4.34 0.000 1 21 6 ALA CB C 19.15 0.021 1 22 6 ALA HB H 1.40 0.001 1 23 7 GLU H H 8.38 0.007 1 24 7 GLU N N 120.18 0.000 1 25 7 GLU CA C 56.55 0.009 1 26 7 GLU HA H 4.24 0.001 1 27 7 GLU CB C 30.09 0.006 1 28 7 GLU HB2 H 1.95 0.017 2 29 7 GLU HB3 H 2.06 0.014 2 30 7 GLU CG C 31.30 0.005 1 31 7 GLU HG2 H 2.26 0.000 1 32 7 GLU HG3 H 2.26 0.000 1 33 8 ALA H H 8.28 0.011 1 34 8 ALA N N 124.42 0.003 1 35 8 ALA CA C 52.30 0.000 1 36 8 ALA HA H 4.30 0.001 1 37 8 ALA CB C 19.17 0.000 1 38 8 ALA HB H 1.38 0.011 1 39 9 ASP H H 8.33 0.009 1 40 9 ASP N N 119.56 0.037 1 41 9 ASP CA C 54.08 0.036 1 42 9 ASP HA H 4.70 0.002 1 43 9 ASP CB C 41.04 0.015 1 44 9 ASP HB2 H 2.68 0.002 2 45 9 ASP HB3 H 2.77 0.000 2 46 10 THR H H 8.22 0.002 1 47 10 THR N N 114.68 0.034 1 48 10 THR CA C 61.84 0.055 1 49 10 THR HA H 4.38 0.004 1 50 10 THR CB C 69.16 0.029 1 51 10 THR HB H 4.41 0.004 1 52 10 THR CG2 C 21.35 0.000 1 53 10 THR HG2 H 1.21 0.000 1 54 11 SER H H 8.41 0.006 1 55 11 SER N N 118.06 0.003 1 56 11 SER CA C 59.24 0.035 1 57 11 SER HA H 4.42 0.000 1 58 11 SER CB C 63.54 0.014 1 59 11 SER HB2 H 3.92 0.000 1 60 11 SER HB3 H 3.92 0.000 1 61 12 SER H H 8.43 0.008 1 62 12 SER N N 118.70 0.000 1 63 12 SER CA C 58.53 0.027 1 64 12 SER HA H 4.42 0.009 1 65 12 SER CB C 63.61 0.021 1 66 12 SER HB2 H 4.01 0.006 2 67 12 SER HB3 H 4.18 0.004 2 68 13 GLU H H 8.59 0.008 1 69 13 GLU N N 122.33 0.043 1 70 13 GLU CA C 58.79 0.024 1 71 13 GLU HA H 4.14 0.002 1 73 13 GLU HB2 H 2.11 0.007 1 74 13 GLU HB3 H 2.11 0.007 1 75 13 GLU CG C 36.07 0.046 1 76 13 GLU HG2 H 2.33 0.004 2 77 13 GLU HG3 H 2.37 0.019 2 78 14 LEU H H 8.23 0.013 1 79 14 LEU N N 120.20 0.035 1 80 14 LEU CA C 57.30 0.006 1 81 14 LEU HA H 4.20 0.011 1 82 14 LEU CB C 41.54 0.019 1 83 14 LEU HB2 H 1.63 0.005 2 84 14 LEU HB3 H 1.75 0.007 2 85 14 LEU CG C 27.30 0.000 1 86 14 LEU CD1 C 23.80 0.003 1 87 14 LEU HD1 H 0.92 0.004 1 88 14 LEU CD2 C 24.29 0.016 1 89 14 LEU HD2 H 0.97 0.004 1 90 14 LEU HG H 1.69 0.005 1 91 15 ALA H H 8.31 0.019 1 92 15 ALA N N 122.74 0.037 1 93 15 ALA CA C 54.82 0.031 1 94 15 ALA HA H 3.96 0.005 1 95 15 ALA CB C 18.27 0.050 1 96 15 ALA HB H 1.50 0.000 1 97 16 LYS H H 8.00 0.018 1 98 16 LYS N N 118.28 0.009 1 99 16 LYS CA C 59.33 0.000 1 100 16 LYS HA H 4.00 0.000 1 101 17 LYS H H 8.12 0.012 1 102 17 LYS N N 120.17 0.022 1 103 17 LYS CA C 58.74 0.000 1 104 17 LYS HA H 4.20 0.002 1 105 17 LYS CB C 32.04 0.000 1 106 17 LYS HB2 H 2.00 0.002 1 107 17 LYS HB3 H 2.00 0.002 1 108 17 LYS CG C 24.78 0.026 1 109 17 LYS HG2 H 1.52 0.007 2 110 17 LYS HG3 H 1.61 0.002 2 111 17 LYS CD C 28.86 0.039 1 112 17 LYS HD2 H 1.73 0.002 1 113 17 LYS HD3 H 1.73 0.002 1 114 17 LYS CE C 41.77 0.025 1 115 17 LYS HE2 H 2.98 0.006 1 116 17 LYS HE3 H 2.98 0.006 1 117 18 SER H H 8.45 0.010 1 118 18 SER N N 114.89 0.035 1 119 18 SER CA C 61.17 0.002 1 120 18 SER HA H 4.33 0.003 1 121 18 SER CB C 62.82 0.010 1 122 18 SER HB2 H 4.05 0.006 1 123 18 SER HB3 H 4.05 0.006 1 124 19 LYS H H 8.21 0.005 1 125 19 LYS N N 121.87 0.022 1 126 19 LYS CA C 60.20 0.001 1 127 19 LYS HA H 4.00 0.004 1 128 19 LYS CB C 32.28 0.000 1 129 19 LYS HB2 H 1.93 0.006 1 130 19 LYS HB3 H 1.93 0.006 1 131 19 LYS CG C 25.94 0.051 1 132 19 LYS HG2 H 1.34 0.003 1 133 19 LYS HG3 H 1.62 0.055 1 134 19 LYS CD C 29.60 0.022 1 135 19 LYS HD2 H 1.70 0.010 1 136 19 LYS HD3 H 1.70 0.010 1 137 19 LYS CE C 41.51 0.017 1 138 19 LYS HE2 H 2.87 0.007 1 139 19 LYS HE3 H 2.87 0.007 1 140 20 GLU H H 7.98 0.015 1 141 20 GLU N N 119.78 0.040 1 142 20 GLU CA C 59.04 0.028 1 143 20 GLU HA H 4.23 0.002 1 144 20 GLU CB C 29.08 0.043 1 145 20 GLU HB2 H 2.17 0.004 2 146 20 GLU HB3 H 2.25 0.003 2 147 20 GLU CG C 35.92 0.000 1 148 20 GLU HG2 H 2.40 0.003 1 149 20 GLU HG3 H 2.40 0.003 1 150 21 VAL H H 8.37 0.007 1 151 21 VAL N N 120.39 0.009 1 152 21 VAL CA C 66.53 0.022 1 153 21 VAL HA H 3.73 0.011 1 154 21 VAL CB C 31.80 0.000 1 155 21 VAL HB H 2.16 0.003 1 156 21 VAL CG1 C 21.14 0.048 1 157 21 VAL HG1 H 1.06 0.001 1 158 21 VAL CG2 C 22.78 0.025 1 159 21 VAL HG2 H 1.16 0.006 1 160 22 PHE H H 8.11 0.005 1 161 22 PHE N N 119.77 0.022 1 162 22 PHE CA C 61.62 0.048 1 163 22 PHE HA H 4.10 0.001 1 164 22 PHE CB C 39.55 0.030 1 165 22 PHE HB2 H 3.14 0.003 2 166 22 PHE HB3 H 3.22 0.002 2 167 22 PHE CD1 C 132.29 0.000 1 168 22 PHE HD1 H 7.04 0.002 1 169 22 PHE CD2 C 132.29 0.000 1 170 22 PHE HD2 H 7.04 0.002 1 171 22 PHE CE1 C 129.57 0.000 1 172 22 PHE HE1 H 7.06 0.000 1 173 22 PHE CE2 C 129.57 0.000 1 174 22 PHE HE2 H 7.06 0.000 1 175 22 PHE CZ C 128.60 0.000 1 176 22 PHE HZ H 6.97 0.018 1 177 23 ARG H H 8.75 0.007 1 178 23 ARG N N 118.27 0.017 1 179 23 ARG CA C 60.19 0.017 1 180 23 ARG HA H 3.77 0.007 1 181 23 ARG CB C 30.08 0.021 1 182 23 ARG HB2 H 2.03 0.006 1 183 23 ARG HB3 H 2.03 0.006 1 184 23 ARG CG C 27.43 0.001 1 185 23 ARG HG2 H 1.61 0.002 2 186 23 ARG HG3 H 1.69 0.009 2 187 23 ARG CD C 43.00 0.042 1 188 23 ARG HD2 H 3.22 0.006 2 189 23 ARG HD3 H 3.30 0.009 2 190 24 LYS H H 8.11 0.008 1 191 24 LYS N N 120.38 0.022 1 192 24 LYS CA C 59.92 0.093 1 193 24 LYS HA H 4.01 0.003 1 194 24 LYS CB C 32.29 0.009 1 195 24 LYS HB2 H 2.03 0.006 1 196 24 LYS HB3 H 2.03 0.006 1 197 24 LYS CG C 25.00 0.002 1 198 24 LYS HG2 H 1.63 0.006 1 199 24 LYS HG3 H 1.63 0.006 1 200 24 LYS CD C 29.09 0.041 1 201 24 LYS HD2 H 1.74 0.008 1 202 24 LYS HD3 H 1.74 0.008 1 203 24 LYS CE C 41.77 0.026 1 204 24 LYS HE2 H 3.01 0.004 1 205 24 LYS HE3 H 3.01 0.004 1 206 25 GLU H H 8.34 0.004 1 207 25 GLU N N 119.14 0.037 1 208 25 GLU CA C 59.22 0.006 1 209 25 GLU HA H 4.06 0.006 1 210 25 GLU CB C 29.85 0.000 1 211 25 GLU HB2 H 2.01 0.005 1 212 25 GLU HB3 H 2.01 0.005 1 213 25 GLU CG C 36.41 0.000 1 214 25 GLU HG2 H 2.29 0.007 2 215 25 GLU HG3 H 2.47 0.003 2 216 26 MET H H 9.30 0.008 1 217 26 MET N N 119.54 0.022 1 218 26 MET CA C 56.33 0.040 1 219 26 MET HA H 4.52 0.002 1 220 26 MET CB C 30.83 0.003 1 221 26 MET HB2 H 1.41 0.002 2 222 26 MET HB3 H 1.80 0.002 2 223 26 MET CG C 32.03 0.030 1 224 26 MET HG2 H 2.27 0.002 2 225 26 MET HG3 H 2.31 0.003 2 226 27 SER H H 8.53 0.007 1 227 27 SER N N 115.09 0.014 1 228 27 SER CA C 61.87 0.043 1 229 27 SER HA H 4.19 0.000 1 230 27 SER CB C 62.58 0.034 1 231 27 SER HB2 H 4.04 0.006 1 232 27 SER HB3 H 4.04 0.006 1 233 28 GLN H H 7.34 0.006 1 234 28 GLN N N 118.70 0.002 1 235 28 GLN CA C 58.53 0.027 1 236 28 GLN HA H 4.10 0.004 1 237 28 GLN CB C 28.35 0.049 1 238 28 GLN HB2 H 2.26 0.001 1 239 28 GLN HB3 H 2.26 0.001 1 240 28 GLN CG C 34.00 0.042 1 241 28 GLN HG2 H 2.48 0.004 2 242 28 GLN HG3 H 2.63 0.001 2 243 29 PHE H H 8.00 0.006 1 244 29 PHE N N 121.45 0.002 1 245 29 PHE CA C 61.63 0.040 1 246 29 PHE HA H 4.34 0.002 1 247 29 PHE CB C 38.82 0.017 1 248 29 PHE HB2 H 3.25 0.001 1 249 29 PHE HB3 H 3.25 0.001 1 250 29 PHE CD1 C 130.84 0.000 1 251 29 PHE HD1 H 7.24 0.011 1 252 29 PHE CD2 C 130.84 0.000 1 253 29 PHE HD2 H 7.24 0.011 1 254 29 PHE CE1 C 131.90 0.000 1 255 29 PHE HE1 H 7.34 0.000 1 256 29 PHE CE2 C 131.90 0.000 1 257 29 PHE HE2 H 7.34 0.000 1 258 29 PHE CZ C 130.25 0.000 1 259 29 PHE HZ H 7.19 0.007 1 260 30 ILE H H 9.02 0.009 1 261 30 ILE N N 121.47 0.033 1 262 30 ILE CA C 66.05 0.038 1 263 30 ILE HA H 3.28 0.011 1 264 30 ILE CB C 36.83 0.047 1 265 30 ILE HB H 2.02 0.006 1 266 30 ILE CG2 C 17.02 0.030 1 267 30 ILE HG2 H 0.79 0.004 1 268 30 ILE CG1 C 30.81 0.015 1 269 30 ILE HG12 H 1.05 0.009 2 270 30 ILE HG13 H 2.00 0.005 2 271 30 ILE CD1 C 13.58 0.015 1 272 30 ILE HD1 H 0.84 0.006 1 273 31 VAL H H 7.86 0.004 1 274 31 VAL N N 119.13 0.032 1 275 31 VAL CA C 67.97 0.000 1 276 31 VAL HA H 3.48 0.002 1 277 31 VAL CB C 31.56 0.018 1 278 31 VAL HB H 2.30 0.005 1 279 31 VAL CG1 C 21.07 0.028 1 280 31 VAL HG1 H 1.12 0.005 1 281 31 VAL CG2 C 23.31 0.011 1 282 31 VAL HG2 H 1.12 0.002 1 283 32 GLN H H 7.51 0.013 1 284 32 GLN N N 117.21 0.020 1 285 32 GLN CA C 58.99 0.004 1 286 32 GLN HA H 4.12 0.000 1 287 32 GLN CB C 27.92 0.028 1 288 32 GLN HB2 H 2.15 0.003 2 289 32 GLN HB3 H 2.27 0.002 2 290 32 GLN CG C 33.75 0.030 1 291 32 GLN HG2 H 2.43 0.003 2 292 32 GLN HG3 H 2.55 0.002 2 293 33 CYS H H 7.99 0.012 1 295 33 CYS CA C 62.54 0.019 1 296 33 CYS HA H 4.05 0.002 1 297 33 CYS CB C 27.92 0.028 1 298 33 CYS HB2 H 2.58 0.000 2 299 33 CYS HB3 H 3.01 0.000 2 300 34 LEU H H 8.18 0.009 1 301 34 LEU N N 116.59 0.032 1 302 34 LEU CA C 55.08 0.031 1 303 34 LEU HA H 4.69 0.004 1 304 34 LEU CB C 44.17 0.029 1 305 34 LEU HB2 H 1.38 0.080 2 306 34 LEU HB3 H 1.84 0.007 2 307 34 LEU CG C 26.30 0.000 1 308 34 LEU CD1 C 25.01 0.030 1 309 34 LEU HD1 H 0.32 0.002 1 310 34 LEU CD2 C 22.07 0.018 1 311 34 LEU HD2 H 0.46 0.009 1 312 34 LEU HG H 1.72 0.008 1 313 35 ASN H H 8.10 0.005 1 314 35 ASN N N 120.40 0.001 1 315 35 ASN CA C 57.77 0.032 1 316 35 ASN HA H 4.74 0.003 1 317 35 ASN CB C 36.38 0.041 1 318 35 ASN HB2 H 2.81 0.007 2 319 35 ASN HB3 H 3.06 0.007 2 320 35 ASN ND2 N 110.64 0.004 1 321 35 ASN HD21 H 6.81 0.007 2 322 35 ASN HD22 H 7.51 0.004 2 323 36 PRO CA C 66.03 0.022 1 324 36 PRO HA H 4.26 0.003 1 325 36 PRO CB C 31.07 0.024 1 326 36 PRO HB2 H 1.41 0.003 2 327 36 PRO HB3 H 2.27 0.004 2 328 36 PRO CG C 28.06 0.019 1 329 36 PRO HG2 H 1.98 0.004 1 330 36 PRO HG3 H 1.98 0.004 1 331 36 PRO CD C 50.74 0.026 1 332 36 PRO HD2 H 3.69 0.005 2 333 36 PRO HD3 H 3.80 0.004 2 334 37 TYR H H 8.00 0.001 1 336 37 TYR CA C 59.25 0.036 1 337 37 TYR HA H 5.08 0.002 1 338 37 TYR CB C 35.92 0.014 1 339 37 TYR HB2 H 3.20 0.003 2 340 37 TYR HB3 H 3.73 0.001 2 341 37 TYR CD1 C 134.14 0.000 1 342 37 TYR HD1 H 7.57 0.009 1 343 37 TYR CD2 C 134.14 0.000 1 344 37 TYR HD2 H 7.57 0.009 1 345 37 TYR CE1 C 117.24 0.000 1 346 37 TYR HE1 H 6.81 0.006 1 347 37 TYR CE2 C 117.24 0.000 1 348 37 TYR HE2 H 6.81 0.006 1 349 38 ARG H H 7.93 0.012 1 350 38 ARG N N 115.51 0.025 1 351 38 ARG CA C 55.08 0.028 1 352 38 ARG HA H 4.86 0.003 1 353 38 ARG CB C 30.83 0.020 1 354 38 ARG HB2 H 1.88 0.006 2 355 38 ARG HB3 H 2.06 0.002 2 356 38 ARG CG C 27.21 0.049 1 357 38 ARG HG2 H 1.53 0.007 2 358 38 ARG HG3 H 1.84 0.003 2 359 38 ARG CD C 42.96 0.012 1 360 38 ARG HD2 H 2.65 0.009 2 361 38 ARG HD3 H 2.82 0.004 2 362 39 LYS H H 7.16 0.011 1 363 39 LYS N N 120.39 0.003 1 364 39 LYS CA C 55.06 0.027 1 365 39 LYS HA H 4.39 0.000 1 366 39 LYS CB C 32.04 0.000 1 367 39 LYS HB2 H 1.76 0.006 2 368 39 LYS HB3 H 2.04 0.005 2 369 39 LYS CG C 25.48 0.000 1 370 39 LYS HG2 H 1.55 0.004 2 371 39 LYS HG3 H 1.73 0.002 2 372 39 LYS CD C 28.64 0.000 1 373 39 LYS HD2 H 1.76 0.004 1 374 39 LYS HD3 H 1.76 0.004 1 375 39 LYS HE2 H 3.01 0.007 1 376 39 LYS HE3 H 3.01 0.007 1 377 40 PRO CA C 64.56 0.007 1 378 40 PRO HA H 4.28 0.000 1 379 40 PRO CB C 31.79 0.057 1 380 40 PRO HB2 H 1.99 0.005 2 381 40 PRO HB3 H 2.37 0.010 2 382 40 PRO CG C 27.42 0.009 1 383 40 PRO HG2 H 2.08 0.005 1 384 40 PRO HG3 H 2.08 0.005 1 385 40 PRO CD C 50.52 0.041 1 386 40 PRO HD2 H 3.79 0.010 2 387 40 PRO HD3 H 3.90 0.015 2 388 41 ASP H H 8.00 0.005 1 389 41 ASP N N 112.55 0.004 1 390 41 ASP CA C 52.40 0.043 1 391 41 ASP HA H 4.51 0.004 1 392 41 ASP CB C 39.54 0.036 1 393 41 ASP HB2 H 2.56 0.015 2 394 41 ASP HB3 H 2.83 0.005 2 395 42 CYS H H 7.54 0.009 1 396 42 CYS N N 121.45 0.002 1 397 42 CYS CA C 60.17 0.044 1 398 42 CYS HA H 4.16 0.006 1 400 42 CYS HB2 H 2.67 0.005 2 401 42 CYS HB3 H 3.01 0.005 2 402 43 LYS H H 9.04 0.003 1 403 43 LYS N N 129.53 0.041 1 404 43 LYS CA C 57.06 0.022 1 405 43 LYS HA H 4.44 0.006 1 406 43 LYS CB C 34.01 0.034 1 407 43 LYS HB2 H 1.86 0.008 2 408 43 LYS HB3 H 2.08 0.003 2 409 43 LYS CG C 24.76 0.015 1 410 43 LYS HG2 H 1.55 0.010 2 411 43 LYS HG3 H 1.65 0.004 2 412 43 LYS CD C 28.62 0.037 1 413 43 LYS HD2 H 1.71 0.003 1 414 43 LYS HD3 H 1.71 0.003 1 415 43 LYS CE C 42.00 0.021 1 416 43 LYS HE2 H 3.07 0.016 1 417 43 LYS HE3 H 3.07 0.016 1 418 44 VAL H H 7.44 0.006 1 419 44 VAL N N 118.70 0.003 1 420 44 VAL CA C 61.31 0.018 1 421 44 VAL HA H 4.39 0.003 1 422 44 VAL CB C 35.03 0.041 1 423 44 VAL HB H 1.98 0.004 1 424 44 VAL CG1 C 21.05 0.043 1 425 44 VAL HG1 H 0.94 0.002 1 426 44 VAL CG2 C 21.07 0.046 1 427 44 VAL HG2 H 0.99 0.000 1 428 45 GLY H H 9.22 0.005 1 429 45 GLY N N 113.18 0.004 1 430 45 GLY CA C 46.37 0.012 1 431 45 GLY HA2 H 3.92 0.003 2 432 45 GLY HA3 H 3.15 0.002 2 433 46 ARG H H 7.41 0.011 1 434 46 ARG N N 114.69 0.039 1 435 46 ARG CA C 57.29 0.019 1 436 46 ARG HA H 4.82 0.009 1 437 46 ARG CB C 31.06 0.007 1 438 46 ARG HB2 H 1.61 0.006 2 439 46 ARG HB3 H 2.04 0.006 2 440 46 ARG CG C 27.91 0.003 1 441 46 ARG HG2 H 1.33 0.010 2 442 46 ARG HG3 H 1.81 0.011 2 443 46 ARG CD C 43.70 0.034 1 444 46 ARG HD2 H 3.33 0.031 2 445 46 ARG HD3 H 3.46 0.005 2 446 46 ARG NE N 111.69 0.000 1 447 46 ARG HE H 7.11 0.007 1 448 47 ILE H H 8.73 0.010 1 450 47 ILE CA C 60.74 0.057 1 451 47 ILE HA H 4.62 0.005 1 452 47 ILE CB C 39.81 0.019 1 453 47 ILE HB H 1.58 0.007 1 454 47 ILE CG2 C 18.94 0.022 1 455 47 ILE HG2 H 1.21 0.000 1 456 47 ILE CG1 C 26.73 0.048 1 457 47 ILE HG12 H 0.56 0.009 2 458 47 ILE HG13 H 2.20 0.007 2 459 47 ILE CD1 C 17.00 0.020 1 460 47 ILE HD1 H 0.90 0.007 1 461 48 THR H H 10.08 0.006 1 462 48 THR N N 118.70 0.003 1 463 48 THR CA C 64.07 0.025 1 464 48 THR HA H 4.27 0.003 1 465 48 THR CB C 70.09 0.052 1 466 48 THR HB H 4.43 0.005 1 467 48 THR CG2 C 22.09 0.002 1 468 48 THR HG2 H 1.34 0.004 1 469 49 THR H H 7.16 0.007 1 470 49 THR N N 108.11 0.033 1 471 49 THR CA C 59.03 0.034 1 472 49 THR HA H 5.03 0.006 1 473 49 THR CB C 73.31 0.001 1 474 49 THR HB H 4.72 0.004 1 475 49 THR CG2 C 21.60 0.000 1 476 49 THR HG2 H 1.31 0.000 1 477 50 THR CA C 65.56 0.031 1 478 50 THR HA H 4.04 0.000 1 479 50 THR CB C 68.27 0.056 1 480 50 THR HB H 4.22 0.003 1 481 50 THR CG2 C 22.55 0.000 1 482 50 THR HG2 H 1.33 0.011 1 483 51 GLU H H 8.93 0.012 1 484 51 GLU N N 122.30 0.003 1 485 51 GLU CA C 60.51 0.055 1 486 51 GLU HA H 4.05 0.005 1 487 51 GLU CB C 28.61 0.040 1 488 51 GLU HB2 H 2.06 0.002 2 489 51 GLU HB3 H 2.12 0.001 2 490 51 GLU CG C 36.86 0.045 1 491 51 GLU HG2 H 2.34 0.002 2 492 51 GLU HG3 H 2.49 0.003 2 493 52 ASP H H 8.18 0.008 1 494 52 ASP N N 121.26 0.035 1 495 52 ASP CA C 57.29 0.003 1 496 52 ASP HA H 4.45 0.009 1 497 52 ASP CB C 40.07 0.025 1 498 52 ASP HB2 H 2.70 0.016 2 499 52 ASP HB3 H 2.89 0.019 2 500 53 PHE H H 7.76 0.003 1 501 53 PHE N N 120.19 0.030 1 502 53 PHE CA C 62.12 0.039 1 503 53 PHE HA H 3.89 0.000 1 504 53 PHE CB C 39.32 0.010 1 505 53 PHE HB2 H 3.09 0.008 2 506 53 PHE HB3 H 3.58 0.006 2 507 53 PHE CD1 C 131.13 0.000 1 508 53 PHE HD1 H 7.07 0.000 1 509 53 PHE CD2 C 131.13 0.000 1 510 53 PHE HD2 H 7.07 0.000 1 511 53 PHE CE1 C 131.03 0.000 1 512 53 PHE HE1 H 7.24 0.011 1 513 53 PHE CE2 C 131.03 0.000 1 514 53 PHE HE2 H 7.24 0.011 1 515 53 PHE CZ C 130.64 0.000 1 516 53 PHE HZ H 7.51 0.006 1 517 54 LYS H H 8.55 0.007 1 518 54 LYS N N 117.44 0.024 1 519 54 LYS CA C 59.54 0.028 1 520 54 LYS HA H 3.82 0.005 1 521 54 LYS CB C 32.29 0.009 1 522 54 LYS HB2 H 1.91 0.002 2 523 54 LYS HB3 H 1.97 0.002 2 524 54 LYS CG C 25.75 0.031 1 525 54 LYS HG2 H 1.53 0.003 2 526 54 LYS HG3 H 1.84 0.003 2 527 54 LYS CD C 29.33 0.027 1 528 54 LYS HD2 H 1.75 0.001 1 529 54 LYS HD3 H 1.75 0.001 1 530 54 LYS CE C 41.76 0.019 1 531 54 LYS HE2 H 2.98 0.003 1 532 54 LYS HE3 H 2.98 0.003 1 533 55 HIS H H 8.08 0.006 1 534 55 HIS N N 118.71 0.031 1 535 55 HIS CA C 59.54 0.041 1 536 55 HIS HA H 4.25 0.003 1 537 55 HIS CB C 30.56 0.015 1 538 55 HIS HB2 H 3.33 0.003 2 539 55 HIS HB3 H 3.43 0.002 2 540 56 LEU H H 8.32 0.005 1 541 56 LEU N N 121.45 0.020 1 542 56 LEU CA C 57.54 0.033 1 543 56 LEU HA H 3.88 0.017 1 545 56 LEU HB2 H 1.43 0.004 2 546 56 LEU HB3 H 1.52 0.000 2 547 56 LEU CG C 26.50 0.047 1 548 56 LEU CD1 C 25.02 0.027 1 549 56 LEU HD1 H 0.14 0.002 1 550 56 LEU CD2 C 21.82 0.021 1 551 56 LEU HD2 H 0.69 0.006 1 552 56 LEU HG H 1.14 0.004 1 553 57 ALA H H 8.50 0.004 1 554 57 ALA N N 119.77 0.035 1 555 57 ALA CA C 55.34 0.017 1 556 57 ALA HA H 3.58 0.004 1 557 57 ALA CB C 16.75 0.002 1 558 57 ALA HB H 1.06 0.007 1 559 58 ARG H H 7.70 0.007 1 560 58 ARG N N 119.12 0.003 1 561 58 ARG CA C 59.54 0.031 1 562 58 ARG HA H 4.01 0.007 1 563 58 ARG CB C 29.85 0.000 1 564 58 ARG HB2 H 1.90 0.007 1 565 58 ARG HB3 H 1.90 0.007 1 566 58 ARG CG C 27.43 0.000 1 567 58 ARG HG2 H 1.54 0.006 2 568 58 ARG HG3 H 1.73 0.005 2 569 58 ARG CD C 43.23 0.037 1 570 58 ARG HD2 H 3.21 0.003 1 571 58 ARG HD3 H 3.21 0.003 1 572 59 LYS H H 8.06 0.005 1 573 59 LYS N N 121.03 0.003 1 574 59 LYS CA C 59.29 0.059 1 575 59 LYS HA H 4.02 0.007 1 576 59 LYS CG C 27.37 0.000 1 577 60 LEU H H 8.96 0.005 1 578 60 LEU N N 119.12 0.003 1 579 60 LEU CA C 57.55 0.000 1 580 60 LEU HA H 4.07 0.013 1 582 60 LEU HB2 H 1.11 0.005 2 583 60 LEU HB3 H 1.86 0.004 2 584 60 LEU CG C 26.79 0.016 1 585 60 LEU CD1 C 21.57 0.024 1 586 60 LEU HD1 H 0.28 0.003 1 587 60 LEU CD2 C 26.70 0.001 1 588 60 LEU HD2 H 0.55 0.004 1 589 60 LEU HG H 1.55 0.003 1 590 61 THR H H 7.98 0.003 1 591 61 THR N N 116.36 0.003 1 592 61 THR CA C 68.21 0.002 1 593 61 THR HA H 3.63 0.002 1 594 61 THR CB C 68.00 0.045 1 595 61 THR HB H 4.27 0.014 1 596 61 THR CG2 C 20.87 0.000 1 597 61 THR HG2 H 1.12 0.002 1 598 62 HIS H H 7.92 0.013 1 599 62 HIS N N 119.12 0.002 1 600 62 HIS CA C 59.75 0.042 1 601 62 HIS HA H 4.22 0.004 1 602 62 HIS CB C 30.15 0.051 1 603 62 HIS HB2 H 3.15 0.000 1 604 62 HIS HB3 H 3.15 0.000 1 605 63 GLY H H 8.43 0.005 1 606 63 GLY N N 106.40 0.004 1 607 63 GLY CA C 47.11 0.043 1 608 63 GLY HA2 H 3.99 0.003 2 609 63 GLY HA3 H 3.86 0.000 2 610 64 VAL H H 8.76 0.002 1 611 64 VAL N N 122.08 0.024 1 612 64 VAL CA C 66.51 0.000 1 613 64 VAL HA H 3.63 0.006 1 615 64 VAL HB H 2.20 0.004 1 616 64 VAL CG1 C 22.81 0.021 1 617 64 VAL HG1 H 1.08 0.003 1 618 64 VAL CG2 C 21.30 0.000 1 619 64 VAL HG2 H 1.14 0.005 1 620 65 MET H H 8.22 0.021 1 621 65 MET N N 118.81 0.097 1 622 65 MET CA C 59.47 0.003 1 623 65 MET HA H 3.86 0.002 1 624 65 MET CB C 32.30 0.000 1 625 65 MET HB2 H 2.13 0.005 2 626 65 MET HB3 H 2.27 0.002 2 627 65 MET CG C 31.55 0.001 1 628 65 MET HG2 H 2.33 0.004 2 629 65 MET HG3 H 2.42 0.006 2 630 65 MET CE C 16.73 0.027 1 631 65 MET HE H 2.07 0.002 1 632 66 ASN H H 8.13 0.004 1 633 66 ASN N N 115.52 0.001 1 634 66 ASN CA C 55.84 0.041 1 635 66 ASN HA H 4.35 0.016 1 636 66 ASN CB C 37.84 0.027 1 637 66 ASN HB2 H 2.68 0.005 2 638 66 ASN HB3 H 2.77 0.002 2 639 66 ASN ND2 N 111.78 0.020 1 640 66 ASN HD21 H 6.61 0.003 2 641 66 ASN HD22 H 7.50 0.001 2 642 67 LYS H H 7.76 0.007 1 643 67 LYS N N 119.77 0.028 1 644 67 LYS CA C 59.27 0.000 1 645 67 LYS HA H 4.00 0.000 1 646 67 LYS HB2 H 1.92 0.000 1 647 67 LYS HB3 H 1.92 0.000 1 648 68 GLU H H 8.29 0.005 1 649 68 GLU N N 117.44 0.023 1 650 68 GLU CA C 58.04 0.018 1 651 68 GLU HA H 4.18 0.003 1 652 68 GLU CB C 28.85 0.040 1 653 68 GLU HB2 H 1.81 0.002 2 654 68 GLU HB3 H 1.97 0.008 2 655 68 GLU CG C 36.37 0.052 1 656 68 GLU HG2 H 2.18 0.005 2 657 68 GLU HG3 H 2.47 0.001 2 658 69 LEU H H 8.22 0.008 1 659 69 LEU N N 118.72 0.043 1 660 69 LEU CA C 57.04 0.000 1 661 69 LEU HA H 4.06 0.010 1 662 69 LEU CB C 41.77 0.025 1 663 69 LEU HB2 H 1.48 0.010 2 664 69 LEU HB3 H 1.81 0.006 2 665 69 LEU CG C 27.43 0.000 1 666 69 LEU CD1 C 24.03 0.039 1 667 69 LEU HD1 H 0.84 0.006 1 668 69 LEU CD2 C 25.26 0.027 1 669 69 LEU HD2 H 0.85 0.008 1 670 69 LEU HG H 1.65 0.002 1 671 70 LYS H H 7.33 0.005 1 672 70 LYS N N 117.85 0.003 1 673 70 LYS CA C 58.26 0.000 1 674 70 LYS HA H 3.95 0.003 1 675 70 LYS CB C 31.80 0.002 1 676 70 LYS HB2 H 1.60 0.007 1 677 70 LYS HB3 H 1.73 0.004 1 678 70 LYS CG C 24.77 0.022 1 679 70 LYS HG2 H 1.08 0.003 2 680 70 LYS HG3 H 1.32 0.006 2 681 70 LYS CD C 28.82 0.041 1 682 70 LYS HD2 H 1.56 0.004 1 683 70 LYS HD3 H 1.56 0.004 1 684 70 LYS CE C 41.75 0.000 1 685 70 LYS HE2 H 2.88 0.008 1 686 71 TYR H H 7.33 0.004 1 687 71 TYR N N 115.30 0.003 1 688 71 TYR CA C 57.77 0.038 1 689 71 TYR HA H 4.55 0.003 1 690 71 TYR CB C 38.56 0.035 1 691 71 TYR HB2 H 2.87 0.004 2 692 71 TYR HB3 H 3.31 0.003 2 693 71 TYR CD1 C 132.97 0.000 1 694 71 TYR HD1 H 7.23 0.003 1 695 71 TYR CD2 C 132.97 0.000 1 696 71 TYR HD2 H 7.23 0.003 1 697 71 TYR CE1 C 117.73 0.000 1 698 71 TYR HE1 H 6.81 0.002 1 699 71 TYR CE2 C 117.73 0.000 1 700 71 TYR HE2 H 6.81 0.002 1 701 72 CYS H H 7.48 0.008 1 703 72 CYS CA C 58.78 0.029 1 704 72 CYS HA H 4.44 0.006 1 705 72 CYS CB C 27.63 0.049 1 706 72 CYS HB2 H 2.83 0.011 2 707 72 CYS HB3 H 2.90 0.002 2 708 73 LYS H H 8.82 0.000 1 709 73 LYS N N 125.27 0.002 1 710 73 LYS CA C 58.48 0.039 1 711 73 LYS HA H 4.09 0.002 1 712 73 LYS CB C 32.29 0.009 1 713 73 LYS HB2 H 1.87 0.003 1 714 73 LYS HB3 H 1.87 0.003 1 715 73 LYS CG C 24.77 0.027 1 716 73 LYS HG2 H 1.44 0.001 2 717 73 LYS HG3 H 1.51 0.004 2 718 73 LYS CD C 28.80 0.000 1 719 73 LYS HD2 H 1.70 0.002 1 720 73 LYS HD3 H 1.70 0.002 1 721 73 LYS CE C 41.80 0.000 1 722 73 LYS HE2 H 3.00 0.018 1 723 74 ASN H H 7.92 0.006 1 724 74 ASN N N 115.54 0.039 1 725 74 ASN CA C 50.02 0.024 1 726 74 ASN HA H 5.10 0.000 1 727 74 ASN CB C 39.56 0.012 1 728 74 ASN HB2 H 2.64 0.000 2 729 74 ASN HB3 H 2.95 0.000 2 730 74 ASN ND2 N 114.24 0.000 1 731 74 ASN HD21 H 6.95 0.002 2 732 74 ASN HD22 H 7.83 0.001 2 733 75 PRO CA C 64.82 0.033 1 734 75 PRO HA H 4.15 0.000 1 735 75 PRO CB C 31.80 0.002 1 736 75 PRO HB2 H 1.90 0.006 2 737 75 PRO HB3 H 2.27 0.005 2 738 75 PRO CG C 27.25 0.057 1 739 75 PRO HG2 H 2.06 0.007 1 740 75 PRO HG3 H 2.06 0.007 1 741 75 PRO CD C 50.73 0.000 1 742 75 PRO HD2 H 3.80 0.002 2 743 75 PRO HD3 H 3.94 0.006 2 744 76 GLU H H 9.03 0.008 1 745 76 GLU N N 115.94 0.004 1 746 76 GLU CA C 58.74 0.000 1 747 76 GLU HA H 3.96 0.000 1 748 76 GLU CB C 28.64 0.000 1 749 76 GLU HB2 H 1.80 0.082 1 750 76 GLU HB3 H 1.80 0.082 1 751 77 ASP H H 7.93 0.006 1 752 77 ASP N N 118.08 0.035 1 753 77 ASP CA C 54.15 0.035 1 754 77 ASP HA H 4.58 0.010 1 755 77 ASP CB C 41.04 0.015 1 756 77 ASP HB2 H 2.67 0.006 2 757 77 ASP HB3 H 2.92 0.000 2 758 78 LEU H H 7.12 0.012 1 759 78 LEU N N 121.68 0.033 1 760 78 LEU CA C 56.09 0.042 1 761 78 LEU HA H 3.96 0.002 1 762 78 LEU CB C 42.03 0.033 1 763 78 LEU HB2 H 1.29 0.007 2 764 78 LEU HB3 H 1.44 0.007 2 765 78 LEU CG C 26.78 0.036 1 766 78 LEU CD1 C 23.79 0.007 1 767 78 LEU HD1 H 0.35 0.007 1 768 78 LEU CD2 C 25.00 0.000 1 769 78 LEU HD2 H 0.35 0.017 1 770 78 LEU HG H 1.14 0.004 1 771 79 GLU H H 8.27 0.006 1 772 79 GLU N N 123.79 0.002 1 773 79 GLU CA C 55.32 0.026 1 774 79 GLU HA H 4.66 0.000 1 775 79 GLU CB C 33.25 0.000 1 776 79 GLU HB2 H 1.98 0.008 2 777 79 GLU HB3 H 2.06 0.006 2 778 79 GLU CG C 36.17 0.000 1 779 79 GLU HG2 H 2.13 0.004 2 780 79 GLU HG3 H 2.28 0.005 2 781 80 CYS H H 9.79 0.009 1 782 80 CYS N N 128.88 0.002 1 783 80 CYS CA C 58.49 0.036 1 784 80 CYS HA H 4.30 0.005 1 785 80 CYS CB C 24.27 0.014 1 786 80 CYS HB2 H 2.10 0.000 2 787 80 CYS HB3 H 2.97 0.000 2 788 81 ASN H H 7.06 0.004 1 789 81 ASN N N 120.80 0.035 1 790 81 ASN CA C 51.20 0.020 1 791 81 ASN HA H 4.85 0.009 1 792 81 ASN CB C 39.33 0.027 1 793 81 ASN HB2 H 2.83 0.002 2 794 81 ASN HB3 H 3.38 0.005 2 795 81 ASN ND2 N 113.71 0.001 1 796 81 ASN HD21 H 7.20 0.002 2 797 81 ASN HD22 H 7.98 0.007 2 798 82 GLU H H 8.60 0.003 1 799 82 GLU N N 116.80 0.035 1 800 82 GLU CA C 59.79 0.013 1 801 82 GLU HA H 3.85 0.003 1 802 82 GLU CB C 29.07 0.040 1 803 82 GLU HB2 H 2.02 0.007 1 804 82 GLU HB3 H 2.02 0.007 1 805 82 GLU CG C 35.92 0.000 1 806 82 GLU HG2 H 2.33 0.007 1 807 82 GLU HG3 H 2.33 0.007 1 808 83 ASN H H 8.18 0.003 1 809 83 ASN N N 118.69 0.022 1 810 83 ASN CA C 56.56 0.002 1 811 83 ASN HA H 4.53 0.000 1 812 83 ASN CB C 38.31 0.036 1 813 83 ASN HB2 H 2.87 0.001 2 814 83 ASN HB3 H 2.90 0.000 2 815 83 ASN ND2 N 113.29 0.000 1 816 83 ASN HD21 H 7.01 0.001 2 817 83 ASN HD22 H 7.70 0.004 2 818 84 VAL H H 8.26 0.006 1 819 84 VAL N N 120.82 0.003 1 820 84 VAL CA C 66.02 0.000 1 821 84 VAL HA H 3.69 0.004 1 822 84 VAL CB C 32.05 0.006 1 823 84 VAL HB H 2.18 0.003 1 824 84 VAL CG1 C 21.86 0.033 1 825 84 VAL HG1 H 1.02 0.003 1 826 84 VAL CG2 C 22.81 0.022 1 827 84 VAL HG2 H 1.30 0.003 1 828 85 LYS H H 8.41 0.009 1 829 85 LYS N N 123.39 0.044 1 830 85 LYS CA C 60.93 0.003 1 831 85 LYS HA H 3.27 0.020 1 832 85 LYS CB C 31.80 0.003 1 833 85 LYS HB2 H 1.11 0.009 2 834 85 LYS HB3 H 1.49 0.005 2 835 85 LYS CG C 26.47 0.033 1 836 85 LYS HG2 H 5.38 0.004 2 837 85 LYS HG3 H 1.09 0.015 2 838 85 LYS CD C 29.34 0.041 1 839 85 LYS HD2 H 1.10 0.009 1 840 85 LYS HD3 H 1.10 0.009 1 841 85 LYS CE C 41.52 0.018 1 842 85 LYS HE2 H 2.38 0.004 2 843 85 LYS HE3 H 2.50 0.003 2 844 86 HIS H H 8.38 0.003 1 845 86 HIS N N 119.14 0.025 1 846 86 HIS CA C 60.25 0.043 1 847 86 HIS HA H 4.35 0.019 1 848 86 HIS CB C 29.91 0.056 1 849 86 HIS HB2 H 3.34 0.002 1 850 86 HIS HB3 H 3.34 0.002 1 851 87 LYS H H 8.12 0.006 1 852 87 LYS N N 117.23 0.034 1 853 87 LYS CA C 58.98 0.000 1 854 87 LYS HA H 4.06 0.009 1 855 87 LYS CB C 32.04 0.006 1 856 87 LYS HB2 H 2.00 0.003 1 857 87 LYS HB3 H 2.00 0.003 1 858 87 LYS CG C 24.77 0.022 1 859 87 LYS HG2 H 1.66 0.002 1 860 87 LYS HG3 H 1.66 0.002 1 861 87 LYS CD C 29.59 0.029 1 862 87 LYS HD2 H 1.77 0.004 1 863 87 LYS HD3 H 1.77 0.004 1 864 87 LYS CE C 41.52 0.018 1 865 87 LYS HE2 H 3.00 0.003 1 866 87 LYS HE3 H 3.00 0.003 1 867 88 THR H H 8.35 0.011 1 868 88 THR N N 118.70 0.002 1 869 88 THR CA C 67.97 0.002 1 870 88 THR HA H 3.99 0.004 1 871 88 THR CB C 68.01 0.043 1 872 88 THR HB H 4.52 0.003 1 873 88 THR CG2 C 21.38 0.040 1 874 88 THR HG2 H 1.47 0.000 1 875 89 LYS H H 8.81 0.009 1 876 89 LYS N N 123.38 0.035 1 877 89 LYS CA C 60.68 0.018 1 878 89 LYS HA H 4.10 0.006 1 879 89 LYS CB C 32.29 0.009 1 880 89 LYS HB2 H 2.18 0.003 2 881 89 LYS HB3 H 2.22 0.000 2 882 89 LYS CG C 25.24 0.000 1 883 89 LYS HG2 H 1.63 0.007 2 884 89 LYS HG3 H 1.69 0.003 2 885 89 LYS CD C 29.61 0.000 1 886 89 LYS HD2 H 1.89 0.004 1 887 89 LYS HD3 H 1.89 0.004 1 888 89 LYS CE C 41.80 0.000 1 889 89 LYS HE2 H 3.09 0.004 1 890 89 LYS HE3 H 3.09 0.004 1 891 90 GLU H H 7.71 0.009 1 892 90 GLU N N 117.63 0.012 1 893 90 GLU CA C 59.02 0.043 1 894 90 GLU HA H 4.06 0.009 1 895 90 GLU CB C 29.35 0.032 1 896 90 GLU HB2 H 2.02 0.002 2 897 90 GLU HB3 H 2.09 0.004 2 898 90 GLU CG C 36.12 0.056 1 899 90 GLU HG2 H 2.18 0.022 2 900 90 GLU HG3 H 2.25 0.003 2 901 91 TYR H H 8.13 0.009 1 902 91 TYR N N 121.03 0.007 1 903 91 TYR CA C 60.93 0.000 1 904 91 TYR HA H 4.30 0.004 1 905 91 TYR CB C 38.33 0.023 1 906 91 TYR HB2 H 3.33 0.007 1 907 91 TYR HB3 H 3.33 0.007 1 908 91 TYR CD1 C 132.58 0.000 1 909 91 TYR HD1 H 7.04 0.002 1 910 91 TYR CD2 C 132.58 0.000 1 911 91 TYR HD2 H 7.04 0.002 1 912 91 TYR CE1 C 117.73 0.000 1 913 91 TYR HE1 H 6.72 0.006 1 914 91 TYR CE2 C 117.73 0.000 1 915 91 TYR HE2 H 6.72 0.006 1 916 92 ILE H H 8.64 0.010 1 917 92 ILE N N 119.77 0.033 1 918 92 ILE CA C 65.79 0.011 1 919 92 ILE HA H 3.31 0.018 1 920 92 ILE CB C 37.81 0.035 1 921 92 ILE HB H 1.96 0.004 1 922 92 ILE CG2 C 16.77 0.027 1 923 92 ILE HG2 H 0.70 0.000 1 924 92 ILE CG1 C 30.32 0.019 1 925 92 ILE HG12 H 0.97 0.006 2 926 92 ILE HG13 H 2.12 0.004 2 927 92 ILE CD1 C 14.80 0.002 1 928 92 ILE HD1 H 0.87 0.002 1 929 93 LYS H H 7.89 0.011 1 930 93 LYS N N 118.70 0.003 1 931 93 LYS CA C 59.77 0.050 1 932 93 LYS HA H 4.06 0.004 1 933 93 LYS CB C 32.35 0.058 1 934 93 LYS HB2 H 1.91 0.001 2 935 93 LYS HB3 H 2.02 0.008 2 936 93 LYS HG2 H 1.66 0.000 1 937 93 LYS HG3 H 1.66 0.000 1 938 94 LYS H H 7.54 0.005 1 939 94 LYS N N 117.21 0.003 1 940 94 LYS CA C 58.96 0.000 1 941 94 LYS HA H 4.01 0.007 1 942 94 LYS CB C 32.30 0.000 1 943 94 LYS HB2 H 1.88 0.004 1 944 94 LYS HB3 H 1.88 0.004 1 945 95 TYR H H 8.57 0.003 1 946 95 TYR N N 122.93 0.019 1 947 95 TYR CA C 61.62 0.050 1 948 95 TYR HA H 3.75 0.012 1 949 95 TYR CB C 39.35 0.038 1 950 95 TYR HB2 H 2.54 0.000 2 951 95 TYR HB3 H 2.87 0.000 2 952 95 TYR CD1 C 133.26 0.000 1 953 95 TYR HD1 H 7.02 0.007 1 954 95 TYR CD2 C 133.26 0.000 1 955 95 TYR HD2 H 7.02 0.007 1 956 95 TYR CE1 C 118.12 0.000 1 957 95 TYR HE1 H 6.90 0.008 1 958 95 TYR CE2 C 118.12 0.000 1 959 95 TYR HE2 H 6.90 0.008 1 960 96 MET H H 8.21 0.004 1 961 96 MET N N 111.49 0.003 1 962 96 MET CA C 54.86 0.000 1 963 96 MET HA H 4.76 0.002 1 964 96 MET CB C 29.83 0.026 1 965 96 MET HB2 H 1.85 0.005 2 966 96 MET HB3 H 1.96 0.002 2 967 96 MET CG C 30.33 0.016 1 968 96 MET HG2 H 1.21 0.005 2 969 96 MET HG3 H 2.62 0.004 2 970 96 MET CE C 16.26 0.008 1 971 96 MET HE H 1.46 0.003 1 972 97 GLN H H 7.32 0.007 1 973 97 GLN N N 113.62 0.029 1 974 97 GLN CA C 57.04 0.023 1 975 97 GLN HA H 4.10 0.000 1 977 97 GLN HB2 H 2.19 0.002 1 978 97 GLN HB3 H 2.19 0.002 1 979 97 GLN CG C 33.98 0.044 1 980 97 GLN HG2 H 2.52 0.004 2 981 97 GLN HG3 H 2.68 0.000 2 982 97 GLN NE2 N 111.16 0.000 1 983 97 GLN HE21 H 6.89 0.001 2 984 97 GLN HE22 H 7.42 0.000 2 985 98 LYS H H 7.14 0.006 1 986 98 LYS N N 115.94 0.003 1 987 98 LYS CA C 57.30 0.004 1 988 98 LYS HA H 4.05 0.007 1 989 98 LYS CB C 31.56 0.014 1 990 98 LYS HB2 H 1.40 0.000 1 991 98 LYS HB3 H 1.40 0.000 1 992 98 LYS CG C 23.30 0.000 1 993 98 LYS HG2 H 0.83 0.001 2 994 98 LYS HG3 H 1.12 0.002 2 995 98 LYS CD C 28.87 0.029 1 996 98 LYS HD2 H 1.31 0.000 1 997 98 LYS HD3 H 1.31 0.000 1 998 98 LYS CE C 41.75 0.000 1 999 98 LYS HE2 H 2.57 0.003 2 1000 98 LYS HE3 H 2.64 0.004 2 1001 99 PHE H H 7.33 0.008 1 1002 99 PHE N N 116.36 0.003 1 1003 99 PHE CA C 59.26 0.040 1 1004 99 PHE HA H 4.34 0.001 1 1005 99 PHE CB C 40.05 0.002 1 1006 99 PHE HB2 H 2.69 0.007 2 1007 99 PHE HB3 H 3.59 0.010 2 1008 99 PHE CD1 C 131.32 0.000 1 1009 99 PHE HD1 H 7.57 0.015 1 1010 99 PHE CD2 C 131.32 0.000 1 1011 99 PHE HD2 H 7.57 0.015 1 1012 99 PHE CE1 C 132.78 0.000 1 1013 99 PHE HE1 H 7.32 0.007 1 1014 99 PHE CE2 C 132.78 0.000 1 1015 99 PHE HE2 H 7.32 0.007 1 1016 99 PHE CZ C 129.57 0.000 1 1017 99 PHE HZ H 7.38 0.000 1 1018 100 GLY H H 7.70 0.001 1 1019 100 GLY N N 105.55 0.004 1 1020 100 GLY CA C 44.62 0.043 1 1021 100 GLY HA2 H 4.19 0.001 2 1022 100 GLY HA3 H 3.96 0.002 2 1023 101 ALA H H 8.76 0.003 1 1024 101 ALA N N 125.48 0.002 1 1025 101 ALA CA C 55.10 0.003 1 1026 101 ALA HA H 4.51 0.004 1 1027 101 ALA CB C 19.33 0.031 1 1028 101 ALA HB H 1.55 0.010 1 1029 102 VAL H H 7.73 0.005 1 1031 102 VAL CA C 59.56 0.004 1 1032 102 VAL HA H 4.94 0.003 1 1033 102 VAL CB C 35.92 0.000 1 1034 102 VAL HB H 1.99 0.013 1 1035 102 VAL CG1 C 20.39 0.000 1 1036 102 VAL HG1 H 0.87 0.000 1 1037 102 VAL CG2 C 21.62 0.040 1 1038 102 VAL HG2 H 0.93 0.005 1 1039 103 TYR H H 9.28 0.008 1 1040 103 TYR N N 125.29 0.035 1 1041 103 TYR CA C 58.97 0.034 1 1042 103 TYR HA H 3.54 0.003 1 1043 103 TYR CB C 38.34 0.025 1 1044 103 TYR HB2 H 2.35 0.002 2 1045 103 TYR HB3 H 2.49 0.001 2 1046 103 TYR CD1 C 131.71 0.000 1 1047 103 TYR HD1 H 5.98 0.005 1 1048 103 TYR CD2 C 131.71 0.000 1 1049 103 TYR HD2 H 5.98 0.005 1 1050 103 TYR CE1 C 117.92 0.000 1 1051 103 TYR HE1 H 6.54 0.008 1 1052 103 TYR CE2 C 117.92 0.000 1 1053 103 TYR HE2 H 6.54 0.008 1 1054 104 LYS H H 5.72 0.003 1 1055 104 LYS N N 128.66 0.001 1 1056 104 LYS CA C 52.42 0.025 1 1057 104 LYS HA H 4.34 0.000 1 1058 104 LYS CB C 34.49 0.035 1 1059 104 LYS HB2 H 1.54 0.000 2 1060 104 LYS HB3 H 1.66 0.003 2 1061 104 LYS CG C 24.03 0.000 1 1062 104 LYS HG2 H 1.26 0.000 2 1063 104 LYS HG3 H 1.40 0.000 2 1064 104 LYS CD C 29.13 0.000 1 1065 104 LYS HD2 H 1.70 0.002 1 1066 104 LYS HD3 H 1.70 0.002 1 1067 104 LYS CE C 41.80 0.000 1 1068 104 LYS HE2 H 2.94 0.000 1 1069 105 PRO CA C 63.82 0.024 1 1070 105 PRO HA H 4.05 0.000 1 1071 105 PRO CB C 31.80 0.002 1 1072 105 PRO HB2 H 1.68 0.000 2 1073 105 PRO HB3 H 1.97 0.000 2 1074 105 PRO CG C 26.94 0.000 1 1075 105 PRO HG2 H 1.86 0.003 2 1076 105 PRO HG3 H 1.93 0.003 2 1077 105 PRO CD C 50.75 0.034 1 1078 105 PRO HD2 H 2.94 0.007 2 1079 105 PRO HD3 H 3.54 0.000 2 1080 106 LYS H H 8.27 0.007 1 1081 106 LYS N N 117.42 0.018 1 1082 106 LYS CA C 57.07 0.034 1 1083 106 LYS HA H 4.23 0.006 1 1084 106 LYS CB C 32.53 0.010 1 1085 106 LYS HB2 H 1.82 0.000 1 1086 106 LYS HB3 H 1.82 0.000 1 1087 106 LYS CG C 25.02 0.025 1 1088 106 LYS HG2 H 1.45 0.000 1 1089 106 LYS HG3 H 1.45 0.000 1 1090 106 LYS CD C 28.85 0.040 1 1091 106 LYS HD2 H 1.69 0.004 1 1092 106 LYS HD3 H 1.69 0.004 1 1093 106 LYS CE C 41.76 0.021 1 1094 106 LYS HE2 H 2.97 0.002 1 1095 106 LYS HE3 H 2.97 0.002 1 1096 107 GLU H H 8.00 0.004 1 1097 107 GLU N N 118.26 0.026 1 1098 107 GLU CA C 55.78 0.037 1 1099 107 GLU HA H 4.39 0.001 1 1100 107 GLU CB C 29.61 0.000 1 1101 107 GLU HB2 H 1.96 0.000 2 1102 107 GLU HB3 H 2.30 0.000 2 1103 107 GLU CG C 36.41 0.000 1 1104 107 GLU HG2 H 2.25 0.000 1 1105 107 GLU HG3 H 2.25 0.000 1 1106 108 ASP H H 7.95 0.013 1 1107 108 ASP N N 120.63 0.040 1 1108 108 ASP CA C 53.91 0.032 1 1109 108 ASP HA H 4.89 0.001 1 1110 108 ASP CB C 41.28 0.019 1 1111 108 ASP HB2 H 2.73 0.000 2 1112 108 ASP HB3 H 3.02 0.000 2 1113 109 THR H H 8.12 0.005 1 1114 109 THR N N 112.97 0.003 1 1115 109 THR CA C 61.33 0.033 1 1116 109 THR HA H 4.43 0.002 1 1117 109 THR CB C 69.84 0.046 1 1118 109 THR HB H 4.36 0.009 1 1119 109 THR CG2 C 21.31 0.021 1 1120 109 THR HG2 H 1.17 0.000 1 1121 110 GLU H H 8.42 0.004 1 1124 110 GLU HA H 4.34 0.001 1 1126 110 GLU HB2 H 2.04 0.001 2 1127 110 GLU HB3 H 2.14 0.000 2 1128 110 GLU CG C 36.17 0.000 1 1129 110 GLU HG2 H 2.30 0.000 1 1130 110 GLU HG3 H 2.30 0.000 1 1131 111 LEU H H 8.39 0.010 1 1134 111 LEU HA H 4.38 0.002 1 1136 111 LEU HB2 H 1.63 0.002 2 1137 111 LEU HB3 H 1.69 0.004 2 1138 111 LEU CG C 26.98 0.052 1 1139 111 LEU CD1 C 23.53 0.038 1 1140 111 LEU HD1 H 0.83 0.004 1 1141 111 LEU CD2 C 25.24 0.032 1 1142 111 LEU HD2 H 0.89 0.005 1 1143 111 LEU HG H 1.68 0.006 1 1144 112 GLU H H 7.93 0.011 1 1147 112 GLU HA H 4.14 0.000 1 1149 112 GLU HB2 H 1.92 0.000 2 1150 112 GLU HB3 H 2.06 0.000 2 1151 112 GLU CG C 36.60 0.050 1 1152 112 GLU HG2 H 2.21 0.000 1 1153 112 GLU HG3 H 2.21 0.000 1 stop_ save_