data_15134 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of phl p 3, a major allergen from timothy grass pollen ; _BMRB_accession_number 15134 _BMRB_flat_file_name bmr15134.str _Entry_type original _Submission_date 2007-02-15 _Accession_date 2007-02-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schweimer Kristian . . 2 Matecko Irena . . 3 Roesch Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 588 "13C chemical shifts" 386 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-02 update BMRB 'complete entry citation' 2008-07-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Phl p 3, a major allergen from Timothy grass pollen' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18627309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schweimer Kristian . . 2 Petersen Arnd . . 3 Suck R. . . 4 Becker Wolf-Meinhard . . 5 Roesch Paul . . 6 Matecko Irena . . stop_ _Journal_abbreviation 'Biol. Chem.' _Journal_name_full 'Biological Chemistry' _Journal_volume 389 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 919 _Page_last 923 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phl p 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'phl p 3' $phl_p_3 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_phl_p_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common phl_p_3 _Molecular_mass 12256.045 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; RGSHHHHHHGSAVQVTFTVQ KGSDPKKLVLDIKYTRPGDS LAEVELRQHGSEEWEPLTKK GNVWEVKSSKPLVGPFNFRF MSKGGMRNVFDEVIPTAFSI GKTYKPEE ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 SER 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 GLY 11 SER 12 ALA 13 VAL 14 GLN 15 VAL 16 THR 17 PHE 18 THR 19 VAL 20 GLN 21 LYS 22 GLY 23 SER 24 ASP 25 PRO 26 LYS 27 LYS 28 LEU 29 VAL 30 LEU 31 ASP 32 ILE 33 LYS 34 TYR 35 THR 36 ARG 37 PRO 38 GLY 39 ASP 40 SER 41 LEU 42 ALA 43 GLU 44 VAL 45 GLU 46 LEU 47 ARG 48 GLN 49 HIS 50 GLY 51 SER 52 GLU 53 GLU 54 TRP 55 GLU 56 PRO 57 LEU 58 THR 59 LYS 60 LYS 61 GLY 62 ASN 63 VAL 64 TRP 65 GLU 66 VAL 67 LYS 68 SER 69 SER 70 LYS 71 PRO 72 LEU 73 VAL 74 GLY 75 PRO 76 PHE 77 ASN 78 PHE 79 ARG 80 PHE 81 MET 82 SER 83 LYS 84 GLY 85 GLY 86 MET 87 ARG 88 ASN 89 VAL 90 PHE 91 ASP 92 GLU 93 VAL 94 ILE 95 PRO 96 THR 97 ALA 98 PHE 99 SER 100 ILE 101 GLY 102 LYS 103 THR 104 TYR 105 LYS 106 PRO 107 GLU 108 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2JNZ "Solution Structure Of Phl P 3, A Major Allergen From Timothy Grass Pollen" 100.00 108 100.00 100.00 1.49e-72 PDB 3FT1 "Crystal Structure Of Pollen Allergen Phl P 3" 89.81 100 100.00 100.00 1.76e-63 PDB 3FT9 "X-Ray Crystal Structure Of Pollen Allergen - Phl P 3" 89.81 100 100.00 100.00 1.76e-63 GB AAR31142 "Phl p 3 allergen, partial [Phleum pratense]" 89.81 97 100.00 100.00 1.76e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $phl_p_3 'timothy grass' . Eukaryota Viridiplantae Phleum pratense 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 $phl_p_3 'recombinant technology' . Escherichia coli 'M15 pREP 4' pQE9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $phl_p_3 2 mM '[U-95% 13C; U-95% 15N]' DTT 1 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Pf1 phage solution for RDC measurements' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $phl_p_3 1 mM '[U-95% 13C; U-95% 15N]' 'Pf1 phage' 10 mg/mL 'natural abundance' DTT 1 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 1.2.1 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_home_written _Saveframe_category software _Name home_written _Version 0.0 loop_ _Vendor _Address _Electronic_address 'Kristian Schweimer' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'equipped with CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_2 save_ save_3D_HA(CO)NH-J_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CO)NH-J' _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' 100 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . 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 $NMRView $home_written stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'phl p 3' _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 11 11 SER HA H 4.46 0.02 1 2 11 11 SER HB2 H 3.90 0.02 1 3 11 11 SER HB3 H 3.90 0.02 1 4 11 11 SER C C 174.25 0.15 1 5 11 11 SER CA C 58.32 0.15 1 6 11 11 SER CB C 64.02 0.15 1 7 12 12 ALA H H 8.37 0.02 1 8 12 12 ALA HA H 4.30 0.02 1 9 12 12 ALA HB H 1.39 0.02 1 10 12 12 ALA C C 176.82 0.15 1 11 12 12 ALA CA C 52.83 0.15 1 12 12 12 ALA CB C 19.44 0.15 1 13 12 12 ALA N N 125.78 0.1 1 14 13 13 VAL H H 7.90 0.02 1 15 13 13 VAL HA H 4.34 0.02 1 16 13 13 VAL HB H 1.78 0.02 1 17 13 13 VAL HG1 H 0.63 0.02 2 18 13 13 VAL HG2 H 0.64 0.02 2 19 13 13 VAL C C 174.75 0.15 1 20 13 13 VAL CA C 60.88 0.15 1 21 13 13 VAL CB C 33.56 0.15 1 22 13 13 VAL CG1 C 20.70 0.15 2 23 13 13 VAL CG2 C 21.20 0.15 2 24 13 13 VAL N N 117.69 0.1 1 25 14 14 GLN H H 8.02 0.02 1 26 14 14 GLN HA H 4.59 0.02 1 27 14 14 GLN HB2 H 1.93 0.02 2 28 14 14 GLN HB3 H 1.79 0.02 2 29 14 14 GLN HG2 H 2.22 0.02 1 30 14 14 GLN HG3 H 2.22 0.02 1 31 14 14 GLN C C 174.41 0.15 1 32 14 14 GLN CA C 54.78 0.15 1 33 14 14 GLN CB C 31.12 0.15 1 34 14 14 GLN CG C 33.70 0.15 1 35 14 14 GLN N N 124.98 0.1 1 36 15 15 VAL H H 8.12 0.02 1 37 15 15 VAL HA H 5.23 0.02 1 38 15 15 VAL HB H 1.31 0.02 1 39 15 15 VAL HG1 H 0.12 0.02 2 40 15 15 VAL HG2 H 0.27 0.02 2 41 15 15 VAL C C 174.50 0.15 1 42 15 15 VAL CA C 59.22 0.15 1 43 15 15 VAL CB C 35.21 0.15 1 44 15 15 VAL CG1 C 21.67 0.15 2 45 15 15 VAL CG2 C 21.55 0.15 2 46 15 15 VAL N N 121.17 0.1 1 47 16 16 THR H H 7.95 0.02 1 48 16 16 THR HA H 4.72 0.02 1 49 16 16 THR HB H 4.00 0.02 1 50 16 16 THR HG2 H 1.08 0.02 1 51 16 16 THR C C 172.49 0.15 1 52 16 16 THR CA C 60.58 0.15 1 53 16 16 THR CB C 71.98 0.15 1 54 16 16 THR N N 113.36 0.1 1 55 17 17 PHE H H 8.99 0.02 1 56 17 17 PHE HA H 5.06 0.02 1 57 17 17 PHE HB2 H 3.22 0.02 2 58 17 17 PHE HB3 H 2.54 0.02 2 59 17 17 PHE HD1 H 6.72 0.02 1 60 17 17 PHE HD2 H 6.72 0.02 1 61 17 17 PHE HE1 H 6.28 0.02 1 62 17 17 PHE HE2 H 6.28 0.02 1 63 17 17 PHE HZ H 6.64 0.02 1 64 17 17 PHE C C 175.43 0.15 1 65 17 17 PHE CA C 56.08 0.15 1 66 17 17 PHE CB C 42.78 0.15 1 67 17 17 PHE N N 118.57 0.1 1 68 18 18 THR H H 9.21 0.02 1 69 18 18 THR HA H 5.55 0.02 1 70 18 18 THR HB H 4.03 0.02 1 71 18 18 THR HG2 H 1.08 0.02 1 72 18 18 THR C C 175.38 0.15 1 73 18 18 THR CA C 62.15 0.15 1 74 18 18 THR CB C 70.57 0.15 1 75 18 18 THR N N 119.98 0.1 1 76 19 19 VAL H H 8.59 0.02 1 77 19 19 VAL HA H 4.10 0.02 1 78 19 19 VAL HB H 2.61 0.02 1 79 19 19 VAL HG1 H 1.03 0.02 2 80 19 19 VAL HG2 H 1.03 0.02 2 81 19 19 VAL C C 175.98 0.15 1 82 19 19 VAL CA C 64.29 0.15 1 83 19 19 VAL CB C 31.17 0.15 1 84 19 19 VAL CG1 C 22.30 0.15 1 85 19 19 VAL CG2 C 22.30 0.15 1 86 19 19 VAL N N 130.66 0.1 1 87 20 20 GLN H H 9.10 0.02 1 88 20 20 GLN HA H 4.72 0.02 1 89 20 20 GLN HB2 H 2.32 0.02 2 90 20 20 GLN HB3 H 1.79 0.02 2 91 20 20 GLN HG2 H 2.20 0.02 1 92 20 20 GLN HG3 H 2.20 0.02 1 93 20 20 GLN HE21 H 7.36 0.02 1 94 20 20 GLN HE22 H 6.80 0.02 1 95 20 20 GLN C C 176.98 0.15 1 96 20 20 GLN CA C 54.04 0.15 1 97 20 20 GLN CB C 31.61 0.15 1 98 20 20 GLN CG C 34.50 0.15 1 99 20 20 GLN N N 126.52 0.1 1 100 20 20 GLN NE2 N 114.25 0.1 1 101 21 21 LYS H H 8.77 0.02 1 102 21 21 LYS HA H 4.11 0.02 1 103 21 21 LYS HB2 H 1.86 0.02 1 104 21 21 LYS HB3 H 1.86 0.02 1 105 21 21 LYS HG2 H 1.56 0.02 1 106 21 21 LYS HG3 H 1.56 0.02 1 107 21 21 LYS HD2 H 1.75 0.02 1 108 21 21 LYS HD3 H 1.75 0.02 1 109 21 21 LYS HE2 H 3.04 0.02 1 110 21 21 LYS HE3 H 3.04 0.02 1 111 21 21 LYS C C 175.30 0.15 1 112 21 21 LYS CA C 58.87 0.15 1 113 21 21 LYS CB C 32.31 0.15 1 114 21 21 LYS CG C 25.00 0.15 1 115 21 21 LYS CD C 29.40 0.15 1 116 21 21 LYS CE C 42.00 0.15 1 117 21 21 LYS N N 122.11 0.1 1 118 22 22 GLY H H 8.95 0.02 1 119 22 22 GLY HA2 H 4.49 0.02 2 120 22 22 GLY HA3 H 3.63 0.02 2 121 22 22 GLY C C 174.93 0.15 1 122 22 22 GLY CA C 44.56 0.15 1 123 22 22 GLY N N 113.23 0.1 1 124 23 23 SER H H 7.58 0.02 1 125 23 23 SER HA H 4.89 0.02 1 126 23 23 SER HB2 H 4.16 0.02 2 127 23 23 SER HB3 H 3.82 0.02 2 128 23 23 SER C C 172.76 0.15 1 129 23 23 SER CA C 60.13 0.15 1 130 23 23 SER CB C 64.52 0.15 1 131 23 23 SER N N 115.82 0.1 1 132 24 24 ASP H H 10.67 0.02 1 133 24 24 ASP HA H 4.88 0.02 1 134 24 24 ASP HB2 H 2.85 0.02 2 135 24 24 ASP HB3 H 3.25 0.02 2 136 24 24 ASP CA C 54.35 0.15 1 137 24 24 ASP CB C 41.01 0.15 1 138 24 24 ASP N N 130.06 0.1 1 139 25 25 PRO HA H 4.51 0.02 1 140 25 25 PRO HB2 H 2.55 0.02 2 141 25 25 PRO HB3 H 1.85 0.02 2 142 25 25 PRO HG2 H 2.00 0.02 2 143 25 25 PRO HG3 H 2.16 0.02 2 144 25 25 PRO HD2 H 3.64 0.02 2 145 25 25 PRO HD3 H 3.92 0.02 2 146 25 25 PRO C C 177.02 0.15 1 147 25 25 PRO CA C 66.19 0.15 1 148 25 25 PRO CB C 32.56 0.15 1 149 25 25 PRO CG C 28.20 0.15 1 150 25 25 PRO CD C 51.00 0.15 1 151 26 26 LYS H H 8.77 0.02 1 152 26 26 LYS HA H 4.49 0.02 1 153 26 26 LYS HB2 H 2.49 0.02 2 154 26 26 LYS HB3 H 1.67 0.02 2 155 26 26 LYS HG2 H 0.87 0.02 2 156 26 26 LYS HG3 H 1.32 0.02 2 157 26 26 LYS HD2 H 1.57 0.02 1 158 26 26 LYS HD3 H 1.57 0.02 1 159 26 26 LYS HE2 H 2.83 0.02 1 160 26 26 LYS HE3 H 2.83 0.02 1 161 26 26 LYS C C 174.10 0.15 1 162 26 26 LYS CA C 56.09 0.15 1 163 26 26 LYS CB C 33.63 0.15 1 164 26 26 LYS CG C 25.80 0.15 1 165 26 26 LYS CD C 29.60 0.15 1 166 26 26 LYS CE C 42.00 0.15 1 167 26 26 LYS N N 113.92 0.1 1 168 27 27 LYS H H 8.13 0.02 1 169 27 27 LYS HA H 5.17 0.02 1 170 27 27 LYS HB2 H 1.79 0.02 1 171 27 27 LYS HB3 H 1.79 0.02 1 172 27 27 LYS C C 173.35 0.15 1 173 27 27 LYS CA C 56.09 0.15 1 174 27 27 LYS CB C 35.92 0.15 1 175 27 27 LYS N N 122.55 0.1 1 176 28 28 LEU H H 8.54 0.02 1 177 28 28 LEU HA H 4.54 0.02 1 178 28 28 LEU HB2 H 1.11 0.02 2 179 28 28 LEU HB3 H 1.22 0.02 2 180 28 28 LEU HG H 1.11 0.02 1 181 28 28 LEU HD1 H 0.04 0.02 2 182 28 28 LEU HD2 H 0.15 0.02 2 183 28 28 LEU C C 174.20 0.15 1 184 28 28 LEU CA C 53.31 0.15 1 185 28 28 LEU CB C 44.94 0.15 1 186 28 28 LEU CG C 26.60 0.15 1 187 28 28 LEU CD1 C 24.00 0.15 2 188 28 28 LEU CD2 C 24.10 0.15 2 189 28 28 LEU N N 125.00 0.1 1 190 29 29 VAL H H 8.26 0.02 1 191 29 29 VAL HA H 4.68 0.02 1 192 29 29 VAL HB H 1.83 0.02 1 193 29 29 VAL HG1 H 0.90 0.02 2 194 29 29 VAL HG2 H 0.81 0.02 2 195 29 29 VAL C C 175.65 0.15 1 196 29 29 VAL CA C 61.61 0.15 1 197 29 29 VAL CB C 32.44 0.15 1 198 29 29 VAL CG1 C 21.60 0.15 2 199 29 29 VAL CG2 C 20.58 0.15 2 200 29 29 VAL N N 124.19 0.1 1 201 30 30 LEU H H 9.75 0.02 1 202 30 30 LEU HA H 5.22 0.02 1 203 30 30 LEU HB2 H 1.76 0.02 2 204 30 30 LEU HB3 H 1.16 0.02 2 205 30 30 LEU HG H 1.49 0.02 1 206 30 30 LEU HD1 H 0.75 0.02 2 207 30 30 LEU HD2 H 0.74 0.02 2 208 30 30 LEU C C 175.56 0.15 1 209 30 30 LEU CA C 53.26 0.15 1 210 30 30 LEU CB C 47.08 0.15 1 211 30 30 LEU CG C 26.40 0.15 1 212 30 30 LEU CD1 C 25.30 0.15 2 213 30 30 LEU CD2 C 27.00 0.15 2 214 30 30 LEU N N 125.08 0.1 1 215 31 31 ASP H H 8.84 0.02 1 216 31 31 ASP HA H 5.26 0.02 1 217 31 31 ASP HB2 H 2.47 0.02 2 218 31 31 ASP HB3 H 2.78 0.02 2 219 31 31 ASP C C 176.70 0.15 1 220 31 31 ASP CA C 53.07 0.15 1 221 31 31 ASP CB C 42.59 0.15 1 222 31 31 ASP N N 122.26 0.1 1 223 32 32 ILE H H 8.82 0.02 1 224 32 32 ILE HA H 4.55 0.02 1 225 32 32 ILE HB H 1.37 0.02 1 226 32 32 ILE HG12 H 1.49 0.02 2 227 32 32 ILE HG13 H 0.51 0.02 2 228 32 32 ILE HG2 H 0.22 0.02 1 229 32 32 ILE HD1 H 0.20 0.02 1 230 32 32 ILE C C 174.73 0.15 1 231 32 32 ILE CA C 60.52 0.15 1 232 32 32 ILE CB C 39.56 0.15 1 233 32 32 ILE CG1 C 27.80 0.15 1 234 32 32 ILE CG2 C 16.59 0.15 1 235 32 32 ILE CD1 C 13.20 0.15 1 236 32 32 ILE N N 129.11 0.1 1 237 33 33 LYS H H 8.23 0.02 1 238 33 33 LYS HA H 4.56 0.02 1 239 33 33 LYS HB2 H 1.71 0.02 1 240 33 33 LYS HB3 H 1.71 0.02 1 241 33 33 LYS HG2 H 1.22 0.02 2 242 33 33 LYS HG3 H 1.29 0.02 2 243 33 33 LYS HD2 H 1.57 0.02 1 244 33 33 LYS HD3 H 1.57 0.02 1 245 33 33 LYS HE2 H 2.94 0.02 1 246 33 33 LYS HE3 H 2.94 0.02 1 247 33 33 LYS C C 173.96 0.15 1 248 33 33 LYS CA C 54.80 0.15 1 249 33 33 LYS CB C 32.46 0.15 1 250 33 33 LYS CG C 24.60 0.15 1 251 33 33 LYS CD C 28.80 0.15 1 252 33 33 LYS CE C 42.10 0.15 1 253 33 33 LYS N N 129.15 0.1 1 254 34 34 TYR H H 8.55 0.02 1 255 34 34 TYR HA H 4.84 0.02 1 256 34 34 TYR HB2 H 2.29 0.02 2 257 34 34 TYR HB3 H 2.96 0.02 2 258 34 34 TYR HD1 H 6.62 0.02 1 259 34 34 TYR HD2 H 6.62 0.02 1 260 34 34 TYR HE1 H 6.27 0.02 1 261 34 34 TYR HE2 H 6.27 0.02 1 262 34 34 TYR C C 174.37 0.15 1 263 34 34 TYR CA C 56.63 0.15 1 264 34 34 TYR CB C 41.78 0.15 1 265 34 34 TYR N N 127.82 0.1 1 266 35 35 THR H H 8.46 0.02 1 267 35 35 THR HA H 4.41 0.02 1 268 35 35 THR HB H 3.94 0.02 1 269 35 35 THR HG2 H 1.08 0.02 1 270 35 35 THR C C 172.48 0.15 1 271 35 35 THR CA C 61.23 0.15 1 272 35 35 THR CB C 70.16 0.15 1 273 35 35 THR N N 123.25 0.1 1 274 36 36 ARG H H 8.42 0.02 1 275 36 36 ARG HA H 4.56 0.02 1 276 36 36 ARG HB2 H 1.40 0.02 1 277 36 36 ARG HB3 H 1.40 0.02 1 278 36 36 ARG HG2 H 1.48 0.02 2 279 36 36 ARG HG3 H 1.42 0.02 2 280 36 36 ARG HD2 H 3.02 0.02 2 281 36 36 ARG HD3 H 3.36 0.02 2 282 36 36 ARG CA C 53.68 0.15 1 283 36 36 ARG CB C 33.45 0.15 1 284 36 36 ARG CG C 27.40 0.15 1 285 36 36 ARG CD C 43.40 0.15 1 286 36 36 ARG N N 126.99 0.1 1 287 37 37 PRO HA H 4.29 0.02 1 288 37 37 PRO HB2 H 1.91 0.02 2 289 37 37 PRO HB3 H 2.29 0.02 2 290 37 37 PRO HG2 H 2.10 0.02 2 291 37 37 PRO HG3 H 1.95 0.02 2 292 37 37 PRO HD2 H 3.61 0.02 2 293 37 37 PRO HD3 H 3.72 0.02 2 294 37 37 PRO C C 177.86 0.15 1 295 37 37 PRO CA C 64.26 0.15 1 296 37 37 PRO CB C 31.69 0.15 1 297 37 37 PRO CG C 27.40 0.15 1 298 37 37 PRO CD C 50.80 0.15 1 299 38 38 GLY H H 8.96 0.02 1 300 38 38 GLY HA2 H 4.09 0.02 2 301 38 38 GLY HA3 H 3.81 0.02 2 302 38 38 GLY C C 173.25 0.15 1 303 38 38 GLY CA C 45.98 0.15 1 304 38 38 GLY N N 112.30 0.1 1 305 39 39 ASP H H 8.45 0.02 1 306 39 39 ASP HA H 5.23 0.02 1 307 39 39 ASP HB2 H 2.59 0.02 2 308 39 39 ASP HB3 H 2.67 0.02 2 309 39 39 ASP C C 175.01 0.15 1 310 39 39 ASP CA C 51.66 0.15 1 311 39 39 ASP CB C 45.12 0.15 1 312 39 39 ASP N N 121.36 0.1 1 313 40 40 SER H H 9.86 0.02 1 314 40 40 SER HA H 4.91 0.02 1 315 40 40 SER HB2 H 4.07 0.02 2 316 40 40 SER HB3 H 3.96 0.02 2 317 40 40 SER C C 173.05 0.15 1 318 40 40 SER CA C 58.00 0.15 1 319 40 40 SER CB C 65.30 0.15 1 320 40 40 SER N N 112.97 0.1 1 321 41 41 LEU H H 8.81 0.02 1 322 41 41 LEU HA H 3.49 0.02 1 323 41 41 LEU HB2 H 1.60 0.02 2 324 41 41 LEU HB3 H 0.99 0.02 2 325 41 41 LEU HG H 1.03 0.02 1 326 41 41 LEU HD1 H 0.15 0.02 2 327 41 41 LEU HD2 H 0.20 0.02 2 328 41 41 LEU C C 175.46 0.15 1 329 41 41 LEU CA C 56.53 0.15 1 330 41 41 LEU CB C 42.65 0.15 1 331 41 41 LEU CG C 26.10 0.15 1 332 41 41 LEU CD1 C 23.30 0.15 2 333 41 41 LEU CD2 C 25.00 0.15 2 334 41 41 LEU N N 123.47 0.1 1 335 42 42 ALA H H 8.67 0.02 1 336 42 42 ALA HA H 4.87 0.02 1 337 42 42 ALA HB H 1.32 0.02 1 338 42 42 ALA C C 176.67 0.15 1 339 42 42 ALA CA C 53.47 0.15 1 340 42 42 ALA CB C 21.41 0.15 1 341 42 42 ALA N N 126.73 0.1 1 342 43 43 GLU H H 8.16 0.02 1 343 43 43 GLU HA H 4.84 0.02 1 344 43 43 GLU HB2 H 1.86 0.02 2 345 43 43 GLU HB3 H 2.15 0.02 2 346 43 43 GLU HG2 H 2.33 0.02 1 347 43 43 GLU HG3 H 2.33 0.02 1 348 43 43 GLU C C 173.85 0.15 1 349 43 43 GLU CA C 55.53 0.15 1 350 43 43 GLU CB C 34.96 0.15 1 351 43 43 GLU CG C 36.00 0.15 1 352 43 43 GLU N N 115.46 0.1 1 353 44 44 VAL H H 8.30 0.02 1 354 44 44 VAL HA H 4.61 0.02 1 355 44 44 VAL HB H 1.20 0.02 1 356 44 44 VAL HG1 H 0.48 0.02 2 357 44 44 VAL HG2 H -0.44 0.02 2 358 44 44 VAL C C 173.86 0.15 1 359 44 44 VAL CA C 60.91 0.15 1 360 44 44 VAL CB C 34.94 0.15 1 361 44 44 VAL CG1 C 21.40 0.15 2 362 44 44 VAL CG2 C 20.78 0.15 2 363 44 44 VAL N N 119.98 0.1 1 364 45 45 GLU H H 9.08 0.02 1 365 45 45 GLU HA H 5.24 0.02 1 366 45 45 GLU HB2 H 2.02 0.02 2 367 45 45 GLU HB3 H 2.11 0.02 2 368 45 45 GLU HG2 H 2.16 0.02 1 369 45 45 GLU HG3 H 2.16 0.02 1 370 45 45 GLU C C 173.95 0.15 1 371 45 45 GLU CA C 54.42 0.15 1 372 45 45 GLU CB C 36.46 0.15 1 373 45 45 GLU CG C 36.60 0.15 1 374 45 45 GLU N N 123.94 0.1 1 375 46 46 LEU H H 9.38 0.02 1 376 46 46 LEU HA H 5.15 0.02 1 377 46 46 LEU HB2 H 1.34 0.02 2 378 46 46 LEU HB3 H 1.48 0.02 2 379 46 46 LEU HG H 1.26 0.02 1 380 46 46 LEU HD1 H 0.60 0.02 2 381 46 46 LEU HD2 H 0.40 0.02 2 382 46 46 LEU C C 174.34 0.15 1 383 46 46 LEU CA C 53.00 0.15 1 384 46 46 LEU CB C 46.83 0.15 1 385 46 46 LEU CG C 27.20 0.15 1 386 46 46 LEU CD1 C 26.80 0.15 2 387 46 46 LEU CD2 C 25.50 0.15 2 388 46 46 LEU N N 123.79 0.1 1 389 47 47 ARG H H 8.60 0.02 1 390 47 47 ARG HA H 4.73 0.02 1 391 47 47 ARG HB2 H -0.76 0.02 2 392 47 47 ARG HB3 H 0.50 0.02 2 393 47 47 ARG HG2 H 0.53 0.02 2 394 47 47 ARG HG3 H 1.16 0.02 2 395 47 47 ARG HD2 H 2.90 0.02 2 396 47 47 ARG HD3 H 1.26 0.02 2 397 47 47 ARG HE H 5.86 0.02 1 398 47 47 ARG C C 176.85 0.15 1 399 47 47 ARG CA C 54.79 0.15 1 400 47 47 ARG CB C 32.55 0.15 1 401 47 47 ARG CG C 25.89 0.15 1 402 47 47 ARG CD C 43.18 0.15 1 403 47 47 ARG N N 126.99 0.1 1 404 48 48 GLN H H 9.41 0.02 1 405 48 48 GLN HA H 4.23 0.02 1 406 48 48 GLN HB2 H 1.73 0.02 2 407 48 48 GLN HB3 H 2.95 0.02 2 408 48 48 GLN HG2 H 2.47 0.02 2 409 48 48 GLN HG3 H 1.96 0.02 2 410 48 48 GLN HE21 H 9.51 0.02 1 411 48 48 GLN HE22 H 7.04 0.02 1 412 48 48 GLN C C 175.13 0.15 1 413 48 48 GLN CA C 57.22 0.15 1 414 48 48 GLN CB C 30.80 0.15 1 415 48 48 GLN CG C 36.90 0.15 1 416 48 48 GLN N N 128.67 0.1 1 417 48 48 GLN NE2 N 119.00 0.1 1 418 49 49 HIS H H 8.07 0.02 1 419 49 49 HIS HA H 4.10 0.02 1 420 49 49 HIS HB2 H 2.52 0.02 2 421 49 49 HIS HB3 H 2.87 0.02 2 422 49 49 HIS HD2 H 6.86 0.02 1 423 49 49 HIS C C 176.95 0.15 1 424 49 49 HIS CA C 58.60 0.15 1 425 49 49 HIS CB C 30.06 0.15 1 426 49 49 HIS CD2 C 120.75 0.15 1 427 49 49 HIS N N 120.84 0.1 1 428 50 50 GLY H H 8.31 0.02 1 429 50 50 GLY HA2 H 3.31 0.02 2 430 50 50 GLY HA3 H 3.81 0.02 2 431 50 50 GLY C C 173.22 0.15 1 432 50 50 GLY CA C 45.04 0.15 1 433 50 50 GLY N N 114.34 0.1 1 434 51 51 SER H H 7.48 0.02 1 435 51 51 SER HA H 4.61 0.02 1 436 51 51 SER HB2 H 3.76 0.02 2 437 51 51 SER HB3 H 3.54 0.02 2 438 51 51 SER C C 174.39 0.15 1 439 51 51 SER CA C 55.28 0.15 1 440 51 51 SER CB C 64.98 0.15 1 441 51 51 SER N N 113.39 0.1 1 442 52 52 GLU H H 8.79 0.02 1 443 52 52 GLU HA H 4.28 0.02 1 444 52 52 GLU HB2 H 1.77 0.02 2 445 52 52 GLU HB3 H 2.19 0.02 2 446 52 52 GLU HG2 H 2.14 0.02 2 447 52 52 GLU HG3 H 2.23 0.02 2 448 52 52 GLU C C 176.07 0.15 1 449 52 52 GLU CA C 55.82 0.15 1 450 52 52 GLU CB C 30.74 0.15 1 451 52 52 GLU CG C 36.40 0.15 1 452 52 52 GLU N N 122.77 0.1 1 453 53 53 GLU H H 8.08 0.02 1 454 53 53 GLU HA H 4.33 0.02 1 455 53 53 GLU HB2 H 1.92 0.02 2 456 53 53 GLU HB3 H 1.83 0.02 2 457 53 53 GLU HG2 H 2.14 0.02 2 458 53 53 GLU HG3 H 2.24 0.02 2 459 53 53 GLU C C 174.90 0.15 1 460 53 53 GLU CA C 55.74 0.15 1 461 53 53 GLU CB C 31.46 0.15 1 462 53 53 GLU CG C 36.10 0.15 1 463 53 53 GLU N N 120.30 0.1 1 464 54 54 TRP H H 8.65 0.02 1 465 54 54 TRP HA H 4.71 0.02 1 466 54 54 TRP HB2 H 2.88 0.02 1 467 54 54 TRP HB3 H 2.88 0.02 1 468 54 54 TRP HD1 H 7.21 0.02 1 469 54 54 TRP HE1 H 9.95 0.02 1 470 54 54 TRP HE3 H 6.99 0.02 1 471 54 54 TRP HZ2 H 7.47 0.02 1 472 54 54 TRP HZ3 H 6.67 0.02 1 473 54 54 TRP HH2 H 6.88 0.02 1 474 54 54 TRP C C 176.59 0.15 1 475 54 54 TRP CA C 56.30 0.15 1 476 54 54 TRP CB C 30.28 0.15 1 477 54 54 TRP N N 125.21 0.1 1 478 54 54 TRP NE1 N 128.78 0.1 1 479 55 55 GLU H H 10.30 0.02 1 480 55 55 GLU HA H 5.01 0.02 1 481 55 55 GLU HB2 H 2.16 0.02 1 482 55 55 GLU HB3 H 2.16 0.02 1 483 55 55 GLU HG2 H 2.16 0.02 1 484 55 55 GLU HG3 H 2.16 0.02 1 485 55 55 GLU CA C 53.31 0.15 1 486 55 55 GLU CB C 31.08 0.15 1 487 55 55 GLU CG C 37.00 0.15 1 488 55 55 GLU N N 127.33 0.1 1 489 56 56 PRO HA H 4.76 0.02 1 490 56 56 PRO HB2 H 2.06 0.02 2 491 56 56 PRO HB3 H 2.55 0.02 2 492 56 56 PRO HG2 H 2.29 0.02 2 493 56 56 PRO HG3 H 2.22 0.02 2 494 56 56 PRO HD2 H 4.13 0.02 2 495 56 56 PRO HD3 H 4.03 0.02 2 496 56 56 PRO C C 177.36 0.15 1 497 56 56 PRO CA C 63.87 0.15 1 498 56 56 PRO CB C 32.54 0.15 1 499 56 56 PRO CG C 27.60 0.15 1 500 56 56 PRO CD C 51.10 0.15 1 501 57 57 LEU H H 8.97 0.02 1 502 57 57 LEU HA H 4.91 0.02 1 503 57 57 LEU HB2 H 2.02 0.02 2 504 57 57 LEU HB3 H 1.76 0.02 2 505 57 57 LEU HG H 1.80 0.02 1 506 57 57 LEU HD1 H 1.00 0.02 2 507 57 57 LEU HD2 H 0.86 0.02 2 508 57 57 LEU C C 176.89 0.15 1 509 57 57 LEU CA C 56.05 0.15 1 510 57 57 LEU CB C 43.29 0.15 1 511 57 57 LEU CG C 31.30 0.15 1 512 57 57 LEU CD1 C 26.00 0.15 2 513 57 57 LEU CD2 C 27.10 0.15 2 514 57 57 LEU N N 123.76 0.1 1 515 58 58 THR H H 9.35 0.02 1 516 58 58 THR HA H 4.68 0.02 1 517 58 58 THR HB H 4.05 0.02 1 518 58 58 THR HG2 H 1.22 0.02 1 519 58 58 THR C C 173.37 0.15 1 520 58 58 THR CA C 61.74 0.15 1 521 58 58 THR CB C 71.12 0.15 1 522 58 58 THR N N 117.03 0.1 1 523 59 59 LYS H H 8.80 0.02 1 524 59 59 LYS HA H 3.77 0.02 1 525 59 59 LYS HB2 H -0.06 0.02 2 526 59 59 LYS HB3 H 1.22 0.02 2 527 59 59 LYS HG2 H -0.10 0.02 2 528 59 59 LYS HG3 H 0.61 0.02 2 529 59 59 LYS HD2 H 1.00 0.02 1 530 59 59 LYS HD3 H 1.00 0.02 1 531 59 59 LYS HE2 H 2.65 0.02 2 532 59 59 LYS HE3 H 2.74 0.02 2 533 59 59 LYS C C 175.56 0.15 1 534 59 59 LYS CA C 56.38 0.15 1 535 59 59 LYS CB C 31.44 0.15 1 536 59 59 LYS CG C 24.20 0.15 1 537 59 59 LYS CD C 28.81 0.15 1 538 59 59 LYS CE C 42.10 0.15 1 539 59 59 LYS N N 130.46 0.1 1 540 60 60 LYS H H 8.82 0.02 1 541 60 60 LYS HA H 4.39 0.02 1 542 60 60 LYS HB2 H 1.59 0.02 2 543 60 60 LYS HB3 H 1.42 0.02 2 544 60 60 LYS HG2 H 1.17 0.02 2 545 60 60 LYS HG3 H 1.27 0.02 2 546 60 60 LYS HE2 H 2.87 0.02 1 547 60 60 LYS HE3 H 2.87 0.02 1 548 60 60 LYS C C 175.98 0.15 1 549 60 60 LYS CA C 54.40 0.15 1 550 60 60 LYS CB C 33.13 0.15 1 551 60 60 LYS CG C 24.20 0.15 1 552 60 60 LYS N N 131.69 0.1 1 553 61 61 GLY H H 8.71 0.02 1 554 61 61 GLY HA2 H 3.52 0.02 2 555 61 61 GLY HA3 H 3.94 0.02 2 556 61 61 GLY CA C 47.07 0.15 1 557 61 61 GLY N N 115.06 0.1 1 558 62 62 ASN H H 8.77 0.02 1 559 62 62 ASN HA H 4.73 0.02 1 560 62 62 ASN HB2 H 2.96 0.02 2 561 62 62 ASN HB3 H 2.78 0.02 2 562 62 62 ASN C C 174.91 0.15 1 563 62 62 ASN CA C 53.35 0.15 1 564 62 62 ASN CB C 39.27 0.15 1 565 63 63 VAL H H 7.50 0.02 1 566 63 63 VAL HA H 5.01 0.02 1 567 63 63 VAL HB H 2.12 0.02 1 568 63 63 VAL HG1 H 0.86 0.02 2 569 63 63 VAL HG2 H 0.85 0.02 2 570 63 63 VAL C C 172.81 0.15 1 571 63 63 VAL CA C 59.66 0.15 1 572 63 63 VAL CB C 35.29 0.15 1 573 63 63 VAL CG1 C 18.09 0.15 2 574 63 63 VAL CG2 C 21.90 0.15 2 575 63 63 VAL N N 112.65 0.1 1 576 64 64 TRP H H 9.09 0.02 1 577 64 64 TRP HA H 5.20 0.02 1 578 64 64 TRP HB2 H 2.79 0.02 2 579 64 64 TRP HB3 H 3.12 0.02 2 580 64 64 TRP HD1 H 7.31 0.02 1 581 64 64 TRP HE1 H 10.33 0.02 1 582 64 64 TRP HE3 H 7.11 0.02 1 583 64 64 TRP HZ2 H 7.19 0.02 1 584 64 64 TRP HZ3 H 7.22 0.02 1 585 64 64 TRP HH2 H 6.99 0.02 1 586 64 64 TRP C C 175.68 0.15 1 587 64 64 TRP CA C 55.72 0.15 1 588 64 64 TRP CB C 32.76 0.15 1 589 64 64 TRP N N 119.96 0.1 1 590 64 64 TRP NE1 N 129.43 0.1 1 591 65 65 GLU H H 9.32 0.02 1 592 65 65 GLU HA H 5.97 0.02 1 593 65 65 GLU HB2 H 1.95 0.02 1 594 65 65 GLU HB3 H 1.95 0.02 1 595 65 65 GLU HG2 H 2.08 0.02 1 596 65 65 GLU HG3 H 2.08 0.02 1 597 65 65 GLU C C 175.96 0.15 1 598 65 65 GLU CA C 54.48 0.15 1 599 65 65 GLU CB C 35.88 0.15 1 600 65 65 GLU CG C 37.30 0.15 1 601 65 65 GLU N N 120.44 0.1 1 602 66 66 VAL H H 8.64 0.02 1 603 66 66 VAL HA H 4.79 0.02 1 604 66 66 VAL HB H 2.27 0.02 1 605 66 66 VAL HG1 H 0.90 0.02 2 606 66 66 VAL HG2 H 0.99 0.02 2 607 66 66 VAL C C 170.94 0.15 1 608 66 66 VAL CA C 60.45 0.15 1 609 66 66 VAL CB C 34.53 0.15 1 610 66 66 VAL CG1 C 19.20 0.15 2 611 66 66 VAL CG2 C 21.40 0.15 2 612 66 66 VAL N N 121.72 0.1 1 613 67 67 LYS H H 8.61 0.02 1 614 67 67 LYS HA H 5.29 0.02 1 615 67 67 LYS HB2 H 1.80 0.02 1 616 67 67 LYS HB3 H 1.80 0.02 1 617 67 67 LYS HG2 H 1.39 0.02 1 618 67 67 LYS HG3 H 1.39 0.02 1 619 67 67 LYS HD2 H 1.66 0.02 1 620 67 67 LYS HD3 H 1.66 0.02 1 621 67 67 LYS HE2 H 2.97 0.02 1 622 67 67 LYS HE3 H 2.97 0.02 1 623 67 67 LYS C C 175.02 0.15 1 624 67 67 LYS CA C 54.55 0.15 1 625 67 67 LYS CB C 36.00 0.15 1 626 67 67 LYS CG C 24.50 0.15 1 627 67 67 LYS CD C 29.70 0.15 1 628 67 67 LYS CE C 42.20 0.15 1 629 67 67 LYS N N 125.93 0.1 1 630 68 68 SER H H 8.88 0.02 1 631 68 68 SER HA H 4.86 0.02 1 632 68 68 SER HB2 H 3.73 0.02 2 633 68 68 SER HB3 H 3.95 0.02 2 634 68 68 SER C C 174.23 0.15 1 635 68 68 SER CA C 55.69 0.15 1 636 68 68 SER CB C 64.80 0.15 1 637 68 68 SER N N 116.55 0.1 1 638 69 69 SER H H 8.54 0.02 1 639 69 69 SER HA H 4.49 0.02 1 640 69 69 SER HB2 H 4.00 0.02 1 641 69 69 SER HB3 H 4.00 0.02 1 642 69 69 SER C C 174.14 0.15 1 643 69 69 SER CA C 59.70 0.15 1 644 69 69 SER CB C 63.56 0.15 1 645 69 69 SER N N 118.77 0.1 1 646 70 70 LYS H H 8.12 0.02 1 647 70 70 LYS HA H 4.84 0.02 1 648 70 70 LYS HB2 H 1.70 0.02 2 649 70 70 LYS HB3 H 1.87 0.02 2 650 70 70 LYS HG2 H 1.42 0.02 1 651 70 70 LYS HG3 H 1.42 0.02 1 652 70 70 LYS HE2 H 2.97 0.02 1 653 70 70 LYS HE3 H 2.97 0.02 1 654 70 70 LYS CA C 53.42 0.15 1 655 70 70 LYS CB C 33.35 0.15 1 656 70 70 LYS CG C 24.30 0.15 1 657 70 70 LYS N N 122.03 0.1 1 658 71 71 PRO HA H 4.11 0.02 1 659 71 71 PRO HB2 H 1.82 0.02 2 660 71 71 PRO HB3 H 2.25 0.02 2 661 71 71 PRO HG2 H 1.88 0.02 2 662 71 71 PRO HG3 H 2.20 0.02 2 663 71 71 PRO HD2 H 3.62 0.02 2 664 71 71 PRO HD3 H 3.81 0.02 2 665 71 71 PRO C C 176.97 0.15 1 666 71 71 PRO CA C 63.97 0.15 1 667 71 71 PRO CB C 31.28 0.15 1 668 71 71 PRO CG C 28.10 0.15 1 669 71 71 PRO CD C 50.00 0.15 1 670 72 72 LEU H H 8.67 0.02 1 671 72 72 LEU HA H 4.44 0.02 1 672 72 72 LEU HB2 H 2.00 0.02 2 673 72 72 LEU HB3 H 1.53 0.02 2 674 72 72 LEU HG H 1.76 0.02 1 675 72 72 LEU HD1 H 0.72 0.02 2 676 72 72 LEU HD2 H 0.60 0.02 2 677 72 72 LEU C C 177.84 0.15 1 678 72 72 LEU CA C 54.87 0.15 1 679 72 72 LEU CB C 43.70 0.15 1 680 72 72 LEU CG C 27.40 0.15 1 681 72 72 LEU CD1 C 23.90 0.15 2 682 72 72 LEU CD2 C 26.10 0.15 2 683 72 72 LEU N N 125.28 0.1 1 684 73 73 VAL H H 9.36 0.02 1 685 73 73 VAL HA H 4.07 0.02 1 686 73 73 VAL HB H 2.22 0.02 1 687 73 73 VAL HG1 H 1.05 0.02 2 688 73 73 VAL HG2 H 1.05 0.02 2 689 73 73 VAL C C 173.99 0.15 1 690 73 73 VAL CA C 63.42 0.15 1 691 73 73 VAL CB C 33.08 0.15 1 692 73 73 VAL CG1 C 21.20 0.15 1 693 73 73 VAL CG2 C 21.20 0.15 1 694 73 73 VAL N N 125.16 0.1 1 695 74 74 GLY H H 7.48 0.02 1 696 74 74 GLY HA2 H 2.00 0.02 2 697 74 74 GLY HA3 H 3.28 0.02 2 698 74 74 GLY CA C 42.44 0.15 1 699 74 74 GLY N N 117.78 0.1 1 700 75 75 PRO HA H 4.08 0.02 1 701 75 75 PRO HB2 H 1.42 0.02 2 702 75 75 PRO HB3 H 2.11 0.02 2 703 75 75 PRO HG2 H 1.73 0.02 1 704 75 75 PRO HG3 H 1.73 0.02 1 705 75 75 PRO HD2 H 2.93 0.02 2 706 75 75 PRO HD3 H 3.22 0.02 2 707 75 75 PRO C C 175.47 0.15 1 708 75 75 PRO CA C 61.44 0.15 1 709 75 75 PRO CB C 35.32 0.15 1 710 75 75 PRO CG C 25.20 0.15 1 711 75 75 PRO CD C 50.10 0.15 1 712 76 76 PHE H H 8.73 0.02 1 713 76 76 PHE HA H 4.46 0.02 1 714 76 76 PHE HB2 H 2.54 0.02 1 715 76 76 PHE HB3 H 2.54 0.02 1 716 76 76 PHE HD1 H 6.90 0.02 1 717 76 76 PHE HD2 H 6.90 0.02 1 718 76 76 PHE HE1 H 7.25 0.02 1 719 76 76 PHE HE2 H 7.25 0.02 1 720 76 76 PHE HZ H 7.19 0.02 1 721 76 76 PHE C C 173.79 0.15 1 722 76 76 PHE CA C 58.37 0.15 1 723 76 76 PHE CB C 40.72 0.15 1 724 76 76 PHE N N 120.10 0.1 1 725 77 77 ASN H H 7.75 0.02 1 726 77 77 ASN HA H 5.49 0.02 1 727 77 77 ASN HB2 H 2.67 0.02 2 728 77 77 ASN HB3 H 3.24 0.02 2 729 77 77 ASN HD21 H 7.26 0.02 1 730 77 77 ASN HD22 H 6.71 0.02 1 731 77 77 ASN C C 173.96 0.15 1 732 77 77 ASN CA C 51.38 0.15 1 733 77 77 ASN CB C 41.02 0.15 1 734 77 77 ASN N N 120.10 0.1 1 735 77 77 ASN ND2 N 116.10 0.1 1 736 78 78 PHE H H 9.46 0.02 1 737 78 78 PHE HA H 6.14 0.02 1 738 78 78 PHE HB2 H 3.09 0.02 2 739 78 78 PHE HB3 H 2.83 0.02 2 740 78 78 PHE HD1 H 6.90 0.02 1 741 78 78 PHE HD2 H 6.90 0.02 1 742 78 78 PHE HE1 H 6.65 0.02 1 743 78 78 PHE HE2 H 6.65 0.02 1 744 78 78 PHE HZ H 6.55 0.02 1 745 78 78 PHE C C 173.63 0.15 1 746 78 78 PHE CA C 57.45 0.15 1 747 78 78 PHE CB C 46.08 0.15 1 748 78 78 PHE N N 117.25 0.1 1 749 79 79 ARG H H 9.22 0.02 1 750 79 79 ARG HA H 5.26 0.02 1 751 79 79 ARG HB2 H 1.12 0.02 2 752 79 79 ARG HB3 H 0.66 0.02 2 753 79 79 ARG HG2 H 1.01 0.02 1 754 79 79 ARG HG3 H 1.01 0.02 1 755 79 79 ARG HD2 H 3.03 0.02 1 756 79 79 ARG HD3 H 3.03 0.02 1 757 79 79 ARG C C 173.54 0.15 1 758 79 79 ARG CA C 54.52 0.15 1 759 79 79 ARG CB C 34.02 0.15 1 760 79 79 ARG CG C 25.40 0.15 1 761 79 79 ARG CD C 43.50 0.15 1 762 79 79 ARG N N 120.29 0.1 1 763 80 80 PHE H H 9.16 0.02 1 764 80 80 PHE HA H 5.32 0.02 1 765 80 80 PHE HB2 H 3.17 0.02 2 766 80 80 PHE HB3 H 2.93 0.02 2 767 80 80 PHE HD1 H 7.24 0.02 1 768 80 80 PHE HD2 H 7.24 0.02 1 769 80 80 PHE HZ H 7.09 0.02 1 770 80 80 PHE C C 175.49 0.15 1 771 80 80 PHE CA C 55.26 0.15 1 772 80 80 PHE CB C 43.92 0.15 1 773 80 80 PHE N N 122.40 0.1 1 774 81 81 MET H H 8.62 0.02 1 775 81 81 MET HA H 5.36 0.02 1 776 81 81 MET HB2 H 1.94 0.02 1 777 81 81 MET HB3 H 1.94 0.02 1 778 81 81 MET HG2 H 2.63 0.02 2 779 81 81 MET HG3 H 2.52 0.02 2 780 81 81 MET HE H 1.95 0.02 1 781 81 81 MET C C 175.79 0.15 1 782 81 81 MET CA C 53.74 0.15 1 783 81 81 MET CB C 35.43 0.15 1 784 81 81 MET CG C 31.60 0.15 1 785 81 81 MET CE C 16.70 0.15 1 786 81 81 MET N N 120.03 0.1 1 787 82 82 SER H H 9.22 0.02 1 788 82 82 SER HA H 4.97 0.02 1 789 82 82 SER HB2 H 4.61 0.02 2 790 82 82 SER HB3 H 4.09 0.02 2 791 82 82 SER C C 176.36 0.15 1 792 82 82 SER CA C 57.68 0.15 1 793 82 82 SER CB C 64.78 0.15 1 794 82 82 SER N N 126.36 0.1 1 795 83 83 LYS H H 9.43 0.02 1 796 83 83 LYS HA H 4.00 0.02 1 797 83 83 LYS HB2 H 1.95 0.02 1 798 83 83 LYS HB3 H 1.95 0.02 1 799 83 83 LYS HG2 H 1.40 0.02 2 800 83 83 LYS HG3 H 1.48 0.02 2 801 83 83 LYS HD2 H 1.71 0.02 1 802 83 83 LYS HD3 H 1.71 0.02 1 803 83 83 LYS HE2 H 3.03 0.02 1 804 83 83 LYS HE3 H 3.03 0.02 1 805 83 83 LYS C C 178.36 0.15 1 806 83 83 LYS CA C 59.82 0.15 1 807 83 83 LYS CB C 32.26 0.15 1 808 83 83 LYS CG C 25.80 0.15 1 809 83 83 LYS CD C 29.20 0.15 1 810 83 83 LYS CE C 42.30 0.15 1 811 83 83 LYS N N 126.13 0.1 1 812 84 84 GLY H H 10.04 0.02 1 813 84 84 GLY HA2 H 4.16 0.02 2 814 84 84 GLY HA3 H 3.73 0.02 2 815 84 84 GLY C C 174.30 0.15 1 816 84 84 GLY CA C 44.71 0.15 1 817 84 84 GLY N N 108.20 0.1 1 818 85 85 GLY H H 7.91 0.02 1 819 85 85 GLY HA2 H 4.21 0.02 2 820 85 85 GLY HA3 H 3.78 0.02 2 821 85 85 GLY C C 174.48 0.15 1 822 85 85 GLY CA C 45.77 0.15 1 823 85 85 GLY N N 109.18 0.1 1 824 86 86 MET H H 8.64 0.02 1 825 86 86 MET HA H 4.67 0.02 1 826 86 86 MET HB2 H 1.96 0.02 1 827 86 86 MET HB3 H 1.96 0.02 1 828 86 86 MET HG2 H 2.32 0.02 2 829 86 86 MET HG3 H 2.51 0.02 2 830 86 86 MET HE H 2.04 0.02 1 831 86 86 MET C C 175.93 0.15 1 832 86 86 MET CA C 54.18 0.15 1 833 86 86 MET CB C 31.69 0.15 1 834 86 86 MET CG C 32.40 0.15 1 835 86 86 MET CE C 17.20 0.15 1 836 86 86 MET N N 119.55 0.1 1 837 87 87 ARG H H 8.84 0.02 1 838 87 87 ARG HA H 5.50 0.02 1 839 87 87 ARG HB2 H 1.72 0.02 1 840 87 87 ARG HB3 H 1.72 0.02 1 841 87 87 ARG HG2 H 1.49 0.02 1 842 87 87 ARG HG3 H 1.49 0.02 1 843 87 87 ARG HD2 H 3.05 0.02 2 844 87 87 ARG HD3 H 2.94 0.02 2 845 87 87 ARG C C 175.74 0.15 1 846 87 87 ARG CA C 54.27 0.15 1 847 87 87 ARG CB C 32.69 0.15 1 848 87 87 ARG CG C 27.00 0.15 1 849 87 87 ARG CD C 43.00 0.15 1 850 87 87 ARG N N 128.65 0.1 1 851 88 88 ASN H H 8.16 0.02 1 852 88 88 ASN HA H 4.93 0.02 1 853 88 88 ASN HB2 H 2.09 0.02 2 854 88 88 ASN HB3 H 2.28 0.02 2 855 88 88 ASN HD21 H 7.74 0.02 1 856 88 88 ASN HD22 H 6.88 0.02 1 857 88 88 ASN C C 172.47 0.15 1 858 88 88 ASN CA C 53.88 0.15 1 859 88 88 ASN CB C 44.49 0.15 1 860 88 88 ASN N N 120.16 0.1 1 861 88 88 ASN ND2 N 111.30 0.1 1 862 89 89 VAL H H 8.36 0.02 1 863 89 89 VAL HA H 4.66 0.02 1 864 89 89 VAL HB H 1.80 0.02 1 865 89 89 VAL HG1 H 1.00 0.02 2 866 89 89 VAL HG2 H 0.74 0.02 2 867 89 89 VAL C C 174.31 0.15 1 868 89 89 VAL CA C 61.52 0.15 1 869 89 89 VAL CB C 34.39 0.15 1 870 89 89 VAL CG1 C 21.50 0.15 2 871 89 89 VAL CG2 C 21.30 0.15 2 872 89 89 VAL N N 121.98 0.1 1 873 90 90 PHE H H 9.55 0.02 1 874 90 90 PHE HA H 5.05 0.02 1 875 90 90 PHE HB2 H 2.86 0.02 2 876 90 90 PHE HB3 H 3.18 0.02 2 877 90 90 PHE HD1 H 7.25 0.02 1 878 90 90 PHE HD2 H 7.25 0.02 1 879 90 90 PHE HE1 H 6.99 0.02 1 880 90 90 PHE HE2 H 6.99 0.02 1 881 90 90 PHE HZ H 6.98 0.02 1 882 90 90 PHE C C 174.21 0.15 1 883 90 90 PHE CA C 56.60 0.15 1 884 90 90 PHE CB C 42.58 0.15 1 885 90 90 PHE N N 125.11 0.1 1 886 91 91 ASP H H 9.03 0.02 1 887 91 91 ASP HA H 5.30 0.02 1 888 91 91 ASP HB2 H 2.61 0.02 1 889 91 91 ASP HB3 H 2.61 0.02 1 890 91 91 ASP C C 176.62 0.15 1 891 91 91 ASP CA C 54.22 0.15 1 892 91 91 ASP CB C 42.44 0.15 1 893 91 91 ASP N N 124.66 0.1 1 894 92 92 GLU H H 9.29 0.02 1 895 92 92 GLU HA H 3.13 0.02 1 896 92 92 GLU HB2 H 1.87 0.02 2 897 92 92 GLU HB3 H 2.06 0.02 2 898 92 92 GLU HG2 H 2.36 0.02 2 899 92 92 GLU HG3 H 2.04 0.02 2 900 92 92 GLU C C 175.29 0.15 1 901 92 92 GLU CA C 57.35 0.15 1 902 92 92 GLU CB C 27.13 0.15 1 903 92 92 GLU CG C 37.20 0.15 1 904 92 92 GLU N N 118.59 0.1 1 905 93 93 VAL H H 8.04 0.02 1 906 93 93 VAL HA H 3.91 0.02 1 907 93 93 VAL HB H 1.70 0.02 1 908 93 93 VAL HG1 H 0.58 0.02 2 909 93 93 VAL HG2 H 0.98 0.02 2 910 93 93 VAL C C 175.25 0.15 1 911 93 93 VAL CA C 64.21 0.15 1 912 93 93 VAL CB C 33.54 0.15 1 913 93 93 VAL CG1 C 21.80 0.15 2 914 93 93 VAL CG2 C 23.20 0.15 2 915 93 93 VAL N N 116.54 0.1 1 916 94 94 ILE H H 6.57 0.02 1 917 94 94 ILE HA H 4.23 0.02 1 918 94 94 ILE HB H 1.57 0.02 1 919 94 94 ILE HG12 H 1.08 0.02 2 920 94 94 ILE HG13 H 0.36 0.02 2 921 94 94 ILE HG2 H 0.75 0.02 1 922 94 94 ILE HD1 H 0.36 0.02 1 923 94 94 ILE CA C 56.95 0.15 1 924 94 94 ILE CB C 43.10 0.15 1 925 94 94 ILE CG1 C 26.80 0.15 1 926 94 94 ILE CG2 C 15.33 0.15 1 927 94 94 ILE CD1 C 13.60 0.15 1 928 94 94 ILE N N 114.76 0.1 1 929 95 95 PRO HA H 4.22 0.02 1 930 95 95 PRO HB2 H 1.94 0.02 2 931 95 95 PRO HB3 H 2.16 0.02 2 932 95 95 PRO HG2 H 1.69 0.02 2 933 95 95 PRO HG3 H 2.13 0.02 2 934 95 95 PRO HD2 H 3.16 0.02 2 935 95 95 PRO HD3 H 3.56 0.02 2 936 95 95 PRO C C 173.65 0.15 1 937 95 95 PRO CA C 62.18 0.15 1 938 95 95 PRO CB C 32.25 0.15 1 939 95 95 PRO CG C 26.00 0.15 1 940 95 95 PRO CD C 51.30 0.15 1 941 96 96 THR H H 7.91 0.02 1 942 96 96 THR HA H 3.67 0.02 1 943 96 96 THR HB H 3.80 0.02 1 944 96 96 THR HG2 H 1.23 0.02 1 945 96 96 THR C C 175.57 0.15 1 946 96 96 THR CA C 66.53 0.15 1 947 96 96 THR CB C 68.37 0.15 1 948 96 96 THR N N 112.34 0.1 1 949 97 97 ALA H H 8.13 0.02 1 950 97 97 ALA HA H 4.45 0.02 1 951 97 97 ALA HB H 1.19 0.02 1 952 97 97 ALA C C 176.70 0.15 1 953 97 97 ALA CA C 49.87 0.15 1 954 97 97 ALA CB C 15.78 0.15 1 955 97 97 ALA N N 122.20 0.1 1 956 98 98 PHE H H 7.10 0.02 1 957 98 98 PHE HA H 4.61 0.02 1 958 98 98 PHE HB2 H 3.19 0.02 2 959 98 98 PHE HB3 H 3.10 0.02 2 960 98 98 PHE HD1 H 7.30 0.02 1 961 98 98 PHE HD2 H 7.30 0.02 1 962 98 98 PHE C C 175.02 0.15 1 963 98 98 PHE CA C 56.03 0.15 1 964 98 98 PHE CB C 38.95 0.15 1 965 98 98 PHE N N 118.89 0.1 1 966 99 99 SER H H 8.09 0.02 1 967 99 99 SER HA H 5.01 0.02 1 968 99 99 SER HB2 H 3.72 0.02 2 969 99 99 SER HB3 H 3.92 0.02 2 970 99 99 SER C C 174.13 0.15 1 971 99 99 SER CA C 56.87 0.15 1 972 99 99 SER CB C 64.99 0.15 1 973 99 99 SER N N 114.54 0.1 1 974 100 100 ILE H H 8.93 0.02 1 975 100 100 ILE HA H 3.64 0.02 1 976 100 100 ILE HB H 1.94 0.02 1 977 100 100 ILE HG12 H 1.45 0.02 2 978 100 100 ILE HG13 H 1.85 0.02 2 979 100 100 ILE HG2 H 0.95 0.02 1 980 100 100 ILE HD1 H 1.14 0.02 1 981 100 100 ILE C C 177.48 0.15 1 982 100 100 ILE CA C 63.50 0.15 1 983 100 100 ILE CB C 36.88 0.15 1 984 100 100 ILE CG1 C 29.00 0.15 1 985 100 100 ILE CG2 C 17.55 0.15 1 986 100 100 ILE CD1 C 12.98 0.15 1 987 100 100 ILE N N 126.36 0.1 1 988 101 101 GLY H H 9.03 0.02 1 989 101 101 GLY HA2 H 3.76 0.02 2 990 101 101 GLY HA3 H 4.40 0.02 2 991 101 101 GLY C C 173.43 0.15 1 992 101 101 GLY CA C 44.92 0.15 1 993 101 101 GLY N N 116.81 0.1 1 994 102 102 LYS H H 7.71 0.02 1 995 102 102 LYS HA H 4.39 0.02 1 996 102 102 LYS HB2 H 1.90 0.02 2 997 102 102 LYS HB3 H 1.72 0.02 2 998 102 102 LYS HG2 H 1.25 0.02 2 999 102 102 LYS HG3 H 0.79 0.02 2 1000 102 102 LYS HD2 H 1.65 0.02 1 1001 102 102 LYS HD3 H 1.65 0.02 1 1002 102 102 LYS HE2 H 2.85 0.02 2 1003 102 102 LYS HE3 H 2.93 0.02 2 1004 102 102 LYS C C 174.82 0.15 1 1005 102 102 LYS CA C 55.87 0.15 1 1006 102 102 LYS CB C 33.96 0.15 1 1007 102 102 LYS CG C 25.50 0.15 1 1008 102 102 LYS CD C 29.00 0.15 1 1009 102 102 LYS CE C 42.50 0.15 1 1010 102 102 LYS N N 122.16 0.1 1 1011 103 103 THR H H 8.29 0.02 1 1012 103 103 THR HA H 5.17 0.02 1 1013 103 103 THR HB H 3.87 0.02 1 1014 103 103 THR HG2 H 1.16 0.02 1 1015 103 103 THR C C 173.59 0.15 1 1016 103 103 THR CA C 62.01 0.15 1 1017 103 103 THR CB C 69.88 0.15 1 1018 103 103 THR N N 120.32 0.1 1 1019 104 104 TYR H H 9.80 0.02 1 1020 104 104 TYR HA H 4.83 0.02 1 1021 104 104 TYR HB2 H 3.22 0.02 2 1022 104 104 TYR HB3 H 2.62 0.02 2 1023 104 104 TYR HD1 H 7.30 0.02 1 1024 104 104 TYR HD2 H 7.30 0.02 1 1025 104 104 TYR HE1 H 7.00 0.02 1 1026 104 104 TYR HE2 H 7.00 0.02 1 1027 104 104 TYR C C 174.50 0.15 1 1028 104 104 TYR CA C 57.51 0.15 1 1029 104 104 TYR CB C 41.48 0.15 1 1030 104 104 TYR N N 127.52 0.1 1 1031 105 105 LYS H H 8.98 0.02 1 1032 105 105 LYS HA H 5.15 0.02 1 1033 105 105 LYS HB2 H 1.84 0.02 2 1034 105 105 LYS HB3 H 1.94 0.02 2 1035 105 105 LYS HG2 H 1.47 0.02 1 1036 105 105 LYS HG3 H 1.47 0.02 1 1037 105 105 LYS HD2 H 1.68 0.02 1 1038 105 105 LYS HD3 H 1.68 0.02 1 1039 105 105 LYS HE2 H 2.96 0.02 1 1040 105 105 LYS HE3 H 2.96 0.02 1 1041 105 105 LYS CA C 53.35 0.15 1 1042 105 105 LYS CB C 34.64 0.15 1 1043 105 105 LYS CG C 24.20 0.15 1 1044 105 105 LYS CD C 29.40 0.15 1 1045 105 105 LYS N N 121.75 0.1 1 1046 106 106 PRO HA H 4.63 0.02 1 1047 106 106 PRO HB2 H 2.06 0.02 2 1048 106 106 PRO HB3 H 2.40 0.02 2 1049 106 106 PRO HG2 H 1.35 0.02 2 1050 106 106 PRO HG3 H 1.66 0.02 2 1051 106 106 PRO HD2 H 3.87 0.02 2 1052 106 106 PRO HD3 H 3.53 0.02 2 1053 106 106 PRO C C 176.27 0.15 1 1054 106 106 PRO CA C 62.87 0.15 1 1055 106 106 PRO CB C 32.55 0.15 1 1056 106 106 PRO CG C 27.60 0.15 1 1057 106 106 PRO CD C 51.20 0.15 1 1058 107 107 GLU H H 8.84 0.02 1 1059 107 107 GLU HA H 4.41 0.02 1 1060 107 107 GLU HB2 H 2.08 0.02 2 1061 107 107 GLU HB3 H 2.19 0.02 2 1062 107 107 GLU C C 175.74 0.15 1 1063 107 107 GLU CA C 56.68 0.15 1 1064 107 107 GLU CB C 30.61 0.15 1 1065 107 107 GLU N N 122.65 0.1 1 1066 108 108 GLU H H 8.21 0.02 1 1067 108 108 GLU CA C 58.21 0.15 1 1068 108 108 GLU CB C 31.35 0.15 1 1069 108 108 GLU N N 127.41 0.1 1 stop_ save_