data_7170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Bacillus subtilis Hypothetical Protein yvyC: Northeast Structural Genomics Consortium target SR482 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexandre . . 2 Liu Gaohua . . 3 Atreya Hanudatta S. . 4 Sukumaran Dinesh . . 5 Wang Dongyan . . 6 Cunningham Kellie . . 7 Janjua Haleema . . 8 Ma Li-Chung . . 9 Xiao Rong . . 10 Liu Jinfeng . . 11 Baran Michael . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ _BMRB_accession_number 7170 _BMRB_flat_file_name bmr7170.str _Entry_type new _Submission_date 2006-06-15 _Accession_date 2006-06-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 718 "13C chemical shifts" 510 "15N chemical shifts" 125 "peak list" ? stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of Bacillus subtilis Protein yvyC ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexandre . . 2 Liu Gaohua . . 3 Atreya Hanudatta S. . 4 Sukumaran Dinesh . . 5 Wang Dongyan . . 6 Cunningham Kellie . . 7 Janjua Haleema . . 8 Ma Li-Chung . . 9 Xiao Rong . . 10 Liu Jinfeng . . 11 Baran Michael . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ _Journal_abbreviation "Proteins: Struct. Funct. Genet." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "sr482 monomer" _Abbreviation_common "sr482 monomer" loop_ _Mol_system_component_name _Mol_label "sr482 monomer" $sr482_protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 2HC5 ? ? ? stop_ save_ ######################## # Monomeric polymers # ######################## save_sr482_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sr482 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; LNIERLTTLQPVWDRYDTQI HNQKDNDNEVPVHQVSYTNL AEMVGEMNKLLEPSQVHLKF ELHDKLNEYYVKVIEDSTNE VIREIPPKRWLDFYAAMTEF LGLFVDEKKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ASN 3 ILE 4 GLU 5 ARG 6 LEU 7 THR 8 THR 9 LEU 10 GLN 11 PRO 12 VAL 13 TRP 14 ASP 15 ARG 16 TYR 17 ASP 18 THR 19 GLN 20 ILE 21 HIS 22 ASN 23 GLN 24 LYS 25 ASP 26 ASN 27 ASP 28 ASN 29 GLU 30 VAL 31 PRO 32 VAL 33 HIS 34 GLN 35 VAL 36 SER 37 TYR 38 THR 39 ASN 40 LEU 41 ALA 42 GLU 43 MET 44 VAL 45 GLY 46 GLU 47 MET 48 ASN 49 LYS 50 LEU 51 LEU 52 GLU 53 PRO 54 SER 55 GLN 56 VAL 57 HIS 58 LEU 59 LYS 60 PHE 61 GLU 62 LEU 63 HIS 64 ASP 65 LYS 66 LEU 67 ASN 68 GLU 69 TYR 70 TYR 71 VAL 72 LYS 73 VAL 74 ILE 75 GLU 76 ASP 77 SER 78 THR 79 ASN 80 GLU 81 VAL 82 ILE 83 ARG 84 GLU 85 ILE 86 PRO 87 PRO 88 LYS 89 ARG 90 TRP 91 LEU 92 ASP 93 PHE 94 TYR 95 ALA 96 ALA 97 MET 98 THR 99 GLU 100 PHE 101 LEU 102 GLY 103 LEU 104 PHE 105 VAL 106 ASP 107 GLU 108 LYS 109 LYS 110 LEU 111 GLU 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS 117 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sr482_protein "B. subtilis" 1423 Eubacteria "Not applicable" Bacillus subtilis 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 $sr482_protein "recombinant technology" "E. coli" ? ? BL21(DE3)+Magic pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sr482_protein 1.1 mM "[U-100% 13C; U-100% 15N]" Tris 10 mM ? NaCl 100 mM ? NaN3 0.02 "% w/w" ? stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sr482_protein 1.1 mM "[U-5% 13C; U-100% 15N]" Tris 10 mM ? NaCl 100 mM ? NaN3 0.02 "% w/w" ? stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address "Varian, Inc." ? ? stop_ loop_ _Task "NMR data acqusition" stop_ save_ save_xeasy _Saveframe_category software _Name xeasy _Version 1.3.13 loop_ _Task "Spectral analysis" stop_ _Details ; Ch. Bartels, T.-H. Xia, M. Billeter, P. Guntert and K. Wuthrich (1995), J. Biomolecular NMR 5, 1-10. ; save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.3 loop_ _Task "Spectral analysis" stop_ _Details ; The Computer Aided Resonance Assignment Tutorial by Rochus Keller, first edition 2004, ISBN 3-85600-112-3, CANTINA Verlag. ; save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0 loop_ _Task "NMR data processing" stop_ _Details ; Guntert, P., Dutsch, V., Wider, G. & Wuthrich K., J. Biomol. NMR 2, 619-629 (1992). ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_750MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 1H15N_HSQC 2D 1H13C_HSQC (ali) 2D 1H13C_HSQC (aro) 2D CT-1H13C_HSQC (ali) 2D CT-1H13C_HSQC (aro) 3D HNCO (4,3)D GFT CABCA(CO)NHN (4,3)D GFT HNNCABCA (4,3)D GFT HABCAB(CO)NHN (4,3)D GFT HCCH-COSY (ali) (4,3)D GFT HCCH-COSY (aro) 3D 15N-, 13Cali-, 13Caro-resolved NOESY 2D CT-1H13C_HSQC (methyl) ; save_ save_2D_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H15N_HSQC _Sample_label $NC save_ save_2D_1H13C_HSQC_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H13C_HSQC_(ali) _Sample_label $NC save_ save_2D_1H13C_HSQC_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H13C_HSQC_(aro) _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_CT-1H13C_HSQC_(ali) _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_CT-1H13C_HSQC_(aro) _Sample_label $NC save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _Sample_label $NC save_ save_(4,3)D_GFT_CABCA(CO)NHN _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_CABCA(CO)NHN _Sample_label $NC save_ save_(4,3)D_GFT_HABCAB(CO)NHN _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HABCAB(CO)NHN _Sample_label $NC save_ save_(4,3)D_GFT_HNNCABCA _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HNNCABCA _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HCCH-COSY_(ali) _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HCCH-COSY_(aro) _Sample_label $NC save_ save_3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(methyl) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_CT-1H13C_HSQC_(methyl) _Sample_label $NC5 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.1 K pH 6.5 0.1 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $2D_1H15N_HSQC $2D_1H13C_HSQC_(ali) $2D_1H13C_HSQC_(aro) $2D_CT-1H13C_HSQC_(ali) $2D_CT-1H13C_HSQC_(aro) $3D_HNCO $(4,3)D_GFT_CABCA(CO)NHN $(4,3)D_GFT_HNNCABCA $(4,3)D_GFT_HABCAB(CO)NHN $(4,3)D_GFT_HCCH-COSY_(ali) $(4,3)D_GFT_HCCH-COSY_(aro) $3D_15N-,_13Cali-,_13Caro-resolved_NOESY $2D_CT-1H13C_HSQC_(methyl) stop_ loop_ _Sample_label $NC $NC5 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "sr482 monomer" loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LEU HA H 4.353 0.02 1 2 1 1 LEU HB2 H 1.409 0.02 1 3 1 1 LEU HB3 H 1.290 0.02 1 4 1 1 LEU HG H 1.469 0.02 1 5 1 1 LEU HD1 H 0.722 0.02 1 6 1 1 LEU HD2 H 0.630 0.02 1 7 1 1 LEU C C 175.791 0.3 1 8 1 1 LEU CA C 54.692 0.3 1 9 1 1 LEU CB C 42.754 0.3 1 10 1 1 LEU CG C 27.031 0.3 1 11 1 1 LEU CD1 C 23.938 0.3 1 12 1 1 LEU CD2 C 25.202 0.3 1 13 2 2 ASN H H 8.464 0.02 1 14 2 2 ASN HA H 4.842 0.02 1 15 2 2 ASN HB2 H 2.791 0.02 2 16 2 2 ASN HB3 H 2.924 0.02 2 17 2 2 ASN HD21 H 7.693 0.02 2 18 2 2 ASN HD22 H 7.064 0.02 2 19 2 2 ASN C C 176.686 0.3 1 20 2 2 ASN CA C 53.108 0.3 1 21 2 2 ASN CB C 38.420 0.3 1 22 2 2 ASN N N 119.445 0.3 1 23 2 2 ASN ND2 N 112.020 0.3 1 24 3 3 ILE H H 8.713 0.02 1 25 3 3 ILE HA H 3.897 0.02 1 26 3 3 ILE HB H 1.889 0.02 1 27 3 3 ILE HG12 H 1.352 0.02 2 28 3 3 ILE HG13 H 1.297 0.02 2 29 3 3 ILE HG2 H 0.939 0.02 1 30 3 3 ILE HD1 H 0.806 0.02 1 31 3 3 ILE C C 176.031 0.3 1 32 3 3 ILE CA C 61.985 0.3 1 33 3 3 ILE CB C 38.414 0.3 1 34 3 3 ILE CG1 C 29.124 0.3 1 35 3 3 ILE CG2 C 18.540 0.3 1 36 3 3 ILE CD1 C 14.165 0.3 1 37 3 3 ILE N N 125.868 0.3 1 38 4 4 GLU H H 8.525 0.02 1 39 4 4 GLU HA H 4.281 0.02 1 40 4 4 GLU HB2 H 2.067 0.02 1 41 4 4 GLU HB3 H 2.067 0.02 1 42 4 4 GLU HG2 H 2.363 0.02 1 43 4 4 GLU HG3 H 2.363 0.02 1 44 4 4 GLU C C 177.559 0.3 1 45 4 4 GLU CA C 58.380 0.3 1 46 4 4 GLU CB C 29.127 0.3 1 47 4 4 GLU CG C 36.895 0.3 1 48 4 4 GLU N N 120.028 0.3 1 49 5 5 ARG H H 7.618 0.02 1 50 5 5 ARG HA H 4.322 0.02 1 51 5 5 ARG HB2 H 1.808 0.02 1 52 5 5 ARG HB3 H 2.152 0.02 1 53 5 5 ARG HG2 H 1.708 0.02 2 54 5 5 ARG HG3 H 1.603 0.02 2 55 5 5 ARG HD2 H 3.228 0.02 1 56 5 5 ARG HD3 H 3.228 0.02 1 57 5 5 ARG HE H 7.366 0.02 1 58 5 5 ARG C C 175.748 0.3 1 59 5 5 ARG CA C 54.702 0.3 1 60 5 5 ARG CB C 30.554 0.3 1 61 5 5 ARG CG C 27.640 0.3 1 62 5 5 ARG CD C 43.156 0.3 1 63 5 5 ARG N N 114.127 0.3 1 64 5 5 ARG NE N 84.670 0.3 1 65 6 6 LEU H H 7.594 0.02 1 66 6 6 LEU HA H 4.360 0.02 1 67 6 6 LEU HB2 H 1.161 0.02 1 68 6 6 LEU HB3 H 1.985 0.02 1 69 6 6 LEU HG H 1.388 0.02 1 70 6 6 LEU HD1 H 1.020 0.02 1 71 6 6 LEU HD2 H 0.656 0.02 1 72 6 6 LEU C C 176.642 0.3 1 73 6 6 LEU CA C 55.589 0.3 1 74 6 6 LEU CB C 42.227 0.3 1 75 6 6 LEU CG C 27.189 0.3 1 76 6 6 LEU CD1 C 24.200 0.3 1 77 6 6 LEU CD2 C 25.973 0.3 1 78 6 6 LEU N N 123.326 0.3 1 79 7 7 THR H H 8.762 0.02 1 80 7 7 THR HA H 4.297 0.02 1 81 7 7 THR HB H 4.430 0.02 1 82 7 7 THR HG2 H 1.189 0.02 1 83 7 7 THR C C 174.242 0.3 1 84 7 7 THR CA C 61.174 0.3 1 85 7 7 THR CB C 70.306 0.3 1 86 7 7 THR CG2 C 21.779 0.3 1 87 7 7 THR N N 114.544 0.3 1 88 8 8 THR H H 7.345 0.02 1 89 8 8 THR HA H 4.874 0.02 1 90 8 8 THR HB H 4.375 0.02 1 91 8 8 THR HG2 H 1.256 0.02 1 92 8 8 THR C C 171.100 0.3 1 93 8 8 THR CA C 59.270 0.3 1 94 8 8 THR CB C 68.993 0.3 1 95 8 8 THR CG2 C 19.873 0.3 1 96 8 8 THR N N 114.683 0.3 1 97 9 9 LEU H H 8.876 0.02 1 98 9 9 LEU HA H 4.474 0.02 1 99 9 9 LEU HB2 H 1.180 0.02 1 100 9 9 LEU HB3 H 1.384 0.02 1 101 9 9 LEU HG H 1.615 0.02 1 102 9 9 LEU HD1 H 0.940 0.02 1 103 9 9 LEU HD2 H 0.809 0.02 1 104 9 9 LEU C C 177.341 0.3 1 105 9 9 LEU CA C 52.075 0.3 1 106 9 9 LEU CB C 42.080 0.3 1 107 9 9 LEU CG C 26.939 0.3 1 108 9 9 LEU CD1 C 25.564 0.3 1 109 9 9 LEU CD2 C 23.207 0.3 1 110 9 9 LEU N N 122.750 0.3 1 111 10 10 GLN H H 8.876 0.02 1 112 10 10 GLN HA H 4.128 0.02 1 113 10 10 GLN HB2 H 2.347 0.02 1 114 10 10 GLN HB3 H 2.133 0.02 1 115 10 10 GLN HG2 H 2.496 0.02 1 116 10 10 GLN HG3 H 2.496 0.02 1 117 10 10 GLN HE21 H 8.138 0.02 1 118 10 10 GLN HE22 H 7.000 0.02 1 119 10 10 GLN CA C 60.556 0.3 1 120 10 10 GLN CB C 26.196 0.3 1 121 10 10 GLN CG C 33.031 0.3 1 122 10 10 GLN N N 123.933 0.3 1 123 10 10 GLN NE2 N 116.689 0.3 1 124 11 11 PRO HA H 4.314 0.02 1 125 11 11 PRO HB2 H 1.020 0.02 1 126 11 11 PRO HB3 H 2.305 0.02 1 127 11 11 PRO HG2 H 1.976 0.02 2 128 11 11 PRO HG3 H 1.940 0.02 2 129 11 11 PRO HD2 H 3.654 0.02 1 130 11 11 PRO HD3 H 2.812 0.02 1 131 11 11 PRO C C 179.872 0.3 1 132 11 11 PRO CA C 65.734 0.3 1 133 11 11 PRO CB C 31.375 0.3 1 134 11 11 PRO CG C 28.793 0.3 1 135 11 11 PRO CD C 49.684 0.3 1 136 12 12 VAL H H 7.047 0.02 1 137 12 12 VAL HA H 3.209 0.02 1 138 12 12 VAL HB H 1.519 0.02 1 139 12 12 VAL HG1 H 0.273 0.02 1 140 12 12 VAL HG2 H 0.141 0.02 1 141 12 12 VAL C C 177.624 0.3 1 142 12 12 VAL CA C 65.307 0.3 1 143 12 12 VAL CB C 30.778 0.3 1 144 12 12 VAL CG1 C 22.769 0.3 1 145 12 12 VAL CG2 C 21.144 0.3 1 146 12 12 VAL N N 116.698 0.3 1 147 13 13 TRP H H 7.503 0.02 1 148 13 13 TRP HA H 4.898 0.02 1 149 13 13 TRP HB2 H 3.168 0.02 1 150 13 13 TRP HB3 H 3.505 0.02 1 151 13 13 TRP HD1 H 6.816 0.02 1 152 13 13 TRP HE1 H 9.471 0.02 1 153 13 13 TRP HE3 H 7.412 0.02 1 154 13 13 TRP HZ2 H 7.073 0.02 1 155 13 13 TRP HZ3 H 6.219 0.02 1 156 13 13 TRP HH2 H 6.611 0.02 1 157 13 13 TRP C C 178.301 0.3 1 158 13 13 TRP CA C 58.739 0.3 1 159 13 13 TRP CB C 29.679 0.3 1 160 13 13 TRP CD1 C 127.368 0.3 1 161 13 13 TRP CE3 C 120.349 0.3 1 162 13 13 TRP CZ2 C 112.600 0.3 1 163 13 13 TRP CZ3 C 121.212 0.3 1 164 13 13 TRP CH2 C 123.022 0.3 1 165 13 13 TRP N N 120.054 0.3 1 166 13 13 TRP NE1 N 126.815 0.3 1 167 14 14 ASP H H 8.888 0.02 1 168 14 14 ASP HA H 4.457 0.02 1 169 14 14 ASP HB2 H 2.679 0.02 1 170 14 14 ASP HB3 H 2.679 0.02 1 171 14 14 ASP C C 178.912 0.3 1 172 14 14 ASP CA C 57.308 0.3 1 173 14 14 ASP CB C 40.049 0.3 1 174 14 14 ASP N N 117.093 0.3 1 175 15 15 ARG H H 7.222 0.02 1 176 15 15 ARG HA H 4.112 0.02 1 177 15 15 ARG HB2 H 1.939 0.02 1 178 15 15 ARG HB3 H 1.939 0.02 1 179 15 15 ARG HG2 H 1.774 0.02 2 180 15 15 ARG HG3 H 1.641 0.02 2 181 15 15 ARG HD2 H 3.206 0.02 2 182 15 15 ARG HD3 H 3.116 0.02 2 183 15 15 ARG HE H 7.296 0.02 1 184 15 15 ARG C C 178.170 0.3 1 185 15 15 ARG CA C 58.492 0.3 1 186 15 15 ARG CB C 30.135 0.3 1 187 15 15 ARG CG C 26.990 0.3 1 188 15 15 ARG CD C 43.401 0.3 1 189 15 15 ARG N N 120.437 0.3 1 190 15 15 ARG NE N 84.693 0.3 1 191 16 16 TYR H H 8.917 0.02 1 192 16 16 TYR HA H 4.212 0.02 1 193 16 16 TYR HB2 H 3.050 0.02 1 194 16 16 TYR HB3 H 3.473 0.02 1 195 16 16 TYR HD1 H 7.269 0.02 1 196 16 16 TYR HD2 H 7.269 0.02 1 197 16 16 TYR HE1 H 6.990 0.02 1 198 16 16 TYR HE2 H 6.990 0.02 1 199 16 16 TYR C C 177.559 0.3 1 200 16 16 TYR CA C 61.099 0.3 1 201 16 16 TYR CB C 39.858 0.3 1 202 16 16 TYR CD1 C 132.375 0.3 1 203 16 16 TYR CE1 C 117.689 0.3 1 204 16 16 TYR N N 122.167 0.3 1 205 17 17 ASP H H 9.280 0.02 1 206 17 17 ASP HA H 4.539 0.02 1 207 17 17 ASP HB2 H 2.777 0.02 2 208 17 17 ASP HB3 H 2.925 0.02 2 209 17 17 ASP C C 178.345 0.3 1 210 17 17 ASP CA C 56.417 0.3 1 211 17 17 ASP CB C 40.477 0.3 1 212 17 17 ASP N N 117.835 0.3 1 213 18 18 THR H H 7.653 0.02 1 214 18 18 THR HA H 4.260 0.02 1 215 18 18 THR HB H 4.361 0.02 1 216 18 18 THR HG2 H 1.296 0.02 1 217 18 18 THR C C 175.289 0.3 1 218 18 18 THR CA C 63.639 0.3 1 219 18 18 THR CB C 69.314 0.3 1 220 18 18 THR CG2 C 21.655 0.3 1 221 18 18 THR N N 112.414 0.3 1 222 19 19 GLN H H 7.834 0.02 1 223 19 19 GLN HA H 4.214 0.02 1 224 19 19 GLN HB2 H 2.094 0.02 1 225 19 19 GLN HB3 H 2.019 0.02 1 226 19 19 GLN HG2 H 2.405 0.02 2 227 19 19 GLN HG3 H 2.318 0.02 2 228 19 19 GLN HE21 H 7.404 0.02 2 229 19 19 GLN HE22 H 6.796 0.02 2 230 19 19 GLN C C 176.708 0.3 1 231 19 19 GLN CA C 56.799 0.3 1 232 19 19 GLN CB C 28.703 0.3 1 233 19 19 GLN CG C 33.671 0.3 1 234 19 19 GLN N N 122.357 0.3 1 235 19 19 GLN NE2 N 110.980 0.3 1 236 20 20 ILE H H 7.878 0.02 1 237 20 20 ILE HA H 4.002 0.02 1 238 20 20 ILE HB H 1.782 0.02 1 239 20 20 ILE HG12 H 1.271 0.02 2 240 20 20 ILE HG13 H 1.068 0.02 2 241 20 20 ILE HG2 H 0.765 0.02 1 242 20 20 ILE HD1 H 0.744 0.02 1 243 20 20 ILE C C 176.664 0.3 1 244 20 20 ILE CA C 61.593 0.3 1 245 20 20 ILE CB C 38.197 0.3 1 246 20 20 ILE CG1 C 27.497 0.3 1 247 20 20 ILE CG2 C 17.608 0.3 1 248 20 20 ILE CD1 C 13.111 0.3 1 249 20 20 ILE N N 119.713 0.3 1 250 21 21 HIS H H 8.221 0.02 1 251 21 21 HIS HA H 4.644 0.02 1 252 21 21 HIS HB2 H 3.230 0.02 2 253 21 21 HIS HB3 H 3.119 0.02 2 254 21 21 HIS HD2 H 7.167 0.02 1 255 21 21 HIS C C 174.962 0.3 1 256 21 21 HIS CA C 55.903 0.3 1 257 21 21 HIS CB C 29.854 0.3 1 258 21 21 HIS CD2 C 119.548 0.3 1 259 21 21 HIS N N 121.591 0.3 1 260 22 22 ASN H H 8.269 0.02 1 261 22 22 ASN HA H 4.694 0.02 1 262 22 22 ASN HB2 H 2.842 0.02 2 263 22 22 ASN HB3 H 2.760 0.02 2 264 22 22 ASN HD21 H 7.622 0.02 2 265 22 22 ASN HD22 H 6.914 0.02 2 266 22 22 ASN C C 176.178 0.3 1 267 22 22 ASN CA C 53.341 0.3 1 268 22 22 ASN CB C 38.931 0.3 1 269 22 22 ASN N N 119.278 0.3 1 270 22 22 ASN ND2 N 113.046 0.3 1 271 23 23 GLN H H 8.256 0.02 1 272 23 23 GLN HA H 4.305 0.02 1 273 23 23 GLN HB2 H 2.135 0.02 1 274 23 23 GLN HB3 H 2.017 0.02 1 275 23 23 GLN HG2 H 2.385 0.02 1 276 23 23 GLN HG3 H 2.385 0.02 1 277 23 23 GLN HE21 H 7.569 0.02 2 278 23 23 GLN HE22 H 6.890 0.02 2 279 23 23 GLN C C 175.988 0.3 1 280 23 23 GLN CA C 56.007 0.3 1 281 23 23 GLN CB C 29.275 0.3 1 282 23 23 GLN CG C 33.770 0.3 1 283 23 23 GLN N N 120.811 0.3 1 284 23 23 GLN NE2 N 112.404 0.3 1 285 24 24 LYS H H 8.358 0.02 1 286 24 24 LYS HA H 4.323 0.02 1 287 24 24 LYS HB2 H 1.845 0.02 2 288 24 24 LYS HB3 H 1.770 0.02 2 289 24 24 LYS HG2 H 1.429 0.02 1 290 24 24 LYS HG3 H 1.429 0.02 1 291 24 24 LYS HD2 H 1.675 0.02 1 292 24 24 LYS HD3 H 1.675 0.02 1 293 24 24 LYS HE2 H 2.987 0.02 1 294 24 24 LYS HE3 H 2.987 0.02 1 295 24 24 LYS C C 176.424 0.3 1 296 24 24 LYS CA C 56.108 0.3 1 297 24 24 LYS CB C 33.005 0.3 1 298 24 24 LYS CG C 24.805 0.3 1 299 24 24 LYS CD C 29.072 0.3 1 300 24 24 LYS CE C 42.016 0.3 1 301 24 24 LYS N N 122.167 0.3 1 302 25 25 ASP H H 8.352 0.02 1 303 25 25 ASP HA H 4.589 0.02 1 304 25 25 ASP HB2 H 2.726 0.02 2 305 25 25 ASP HB3 H 2.626 0.02 2 306 25 25 ASP C C 176.053 0.3 1 307 25 25 ASP CA C 54.671 0.3 1 308 25 25 ASP CB C 41.105 0.3 1 309 25 25 ASP N N 121.006 0.3 1 310 26 26 ASN H H 8.328 0.02 1 311 26 26 ASN HA H 4.688 0.02 1 312 26 26 ASN HB2 H 2.840 0.02 2 313 26 26 ASN HB3 H 2.760 0.02 2 314 26 26 ASN HD21 H 7.622 0.02 2 315 26 26 ASN HD22 H 6.914 0.02 2 316 26 26 ASN C C 175.093 0.3 1 317 26 26 ASN CA C 53.301 0.3 1 318 26 26 ASN CB C 39.014 0.3 1 319 26 26 ASN N N 118.360 0.3 1 320 26 26 ASN ND2 N 113.121 0.3 1 321 27 27 ASP H H 8.358 0.02 1 322 27 27 ASP HA H 4.592 0.02 1 323 27 27 ASP HB2 H 2.638 0.02 2 324 27 27 ASP HB3 H 2.727 0.02 2 325 27 27 ASP C C 176.097 0.3 1 326 27 27 ASP CA C 54.787 0.3 1 327 27 27 ASP CB C 41.110 0.3 1 328 27 27 ASP N N 120.713 0.3 1 329 28 28 ASN H H 8.335 0.02 1 330 28 28 ASN HA H 4.687 0.02 1 331 28 28 ASN HB2 H 2.838 0.02 2 332 28 28 ASN HB3 H 2.763 0.02 2 333 28 28 ASN HD21 H 7.622 0.02 2 334 28 28 ASN HD22 H 6.914 0.02 2 335 28 28 ASN C C 175.115 0.3 1 336 28 28 ASN CA C 53.502 0.3 1 337 28 28 ASN CB C 39.021 0.3 1 338 28 28 ASN N N 118.208 0.3 1 339 28 28 ASN ND2 N 112.965 0.3 1 340 29 29 GLU H H 8.273 0.02 1 341 29 29 GLU HA H 4.289 0.02 1 342 29 29 GLU HB2 H 2.060 0.02 2 343 29 29 GLU HB3 H 1.958 0.02 2 344 29 29 GLU HG2 H 2.276 0.02 2 345 29 29 GLU HG3 H 2.203 0.02 2 346 29 29 GLU C C 176.250 0.3 1 347 29 29 GLU CA C 56.198 0.3 1 348 29 29 GLU CB C 30.286 0.3 1 349 29 29 GLU CG C 36.136 0.3 1 350 29 29 GLU N N 120.604 0.3 1 351 30 30 VAL H H 8.098 0.02 1 352 30 30 VAL HA H 4.390 0.02 1 353 30 30 VAL HB H 2.074 0.02 1 354 30 30 VAL HG1 H 0.948 0.02 1 355 30 30 VAL HG2 H 0.948 0.02 1 356 30 30 VAL CA C 59.732 0.3 1 357 30 30 VAL CB C 32.517 0.3 1 358 30 30 VAL CG1 C 20.812 0.3 1 359 30 30 VAL N N 122.570 0.3 1 360 31 31 PRO HA H 4.453 0.02 1 361 31 31 PRO HB2 H 2.279 0.02 1 362 31 31 PRO HB3 H 1.819 0.02 1 363 31 31 PRO HG2 H 2.003 0.02 2 364 31 31 PRO HG3 H 2.035 0.02 2 365 31 31 PRO HD2 H 3.678 0.02 1 366 31 31 PRO HD3 H 3.890 0.02 1 367 31 31 PRO C C 176.904 0.3 1 368 31 31 PRO CA C 62.819 0.3 1 369 31 31 PRO CB C 32.018 0.3 1 370 31 31 PRO CG C 27.668 0.3 1 371 31 31 PRO CD C 50.948 0.3 1 372 32 32 VAL H H 8.209 0.02 1 373 32 32 VAL HA H 4.044 0.02 1 374 32 32 VAL HB H 2.036 0.02 1 375 32 32 VAL HG1 H 0.906 0.02 1 376 32 32 VAL HG2 H 0.955 0.02 1 377 32 32 VAL C C 174.678 0.3 1 378 32 32 VAL CA C 62.217 0.3 1 379 32 32 VAL CB C 32.835 0.3 1 380 32 32 VAL CG1 C 21.234 0.3 1 381 32 32 VAL CG2 C 20.987 0.3 1 382 32 32 VAL N N 120.235 0.3 1 383 33 33 HIS H H 8.377 0.02 1 384 33 33 HIS HA H 4.701 0.02 1 385 33 33 HIS HB2 H 3.145 0.02 2 386 33 33 HIS HB3 H 3.106 0.02 2 387 33 33 HIS HD2 H 7.101 0.02 1 388 33 33 HIS C C 176.132 0.3 1 389 33 33 HIS CA C 55.393 0.3 1 390 33 33 HIS CB C 30.332 0.3 1 391 33 33 HIS CD2 C 119.416 0.3 1 392 33 33 HIS N N 121.972 0.3 1 393 34 34 GLN H H 8.390 0.02 1 394 34 34 GLN HA H 4.391 0.02 1 395 34 34 GLN HB2 H 2.078 0.02 2 396 34 34 GLN HB3 H 1.957 0.02 2 397 34 34 GLN HG2 H 2.329 0.02 1 398 34 34 GLN HG3 H 2.329 0.02 1 399 34 34 GLN HE21 H 7.528 0.02 1 400 34 34 GLN HE22 H 6.920 0.02 1 401 34 34 GLN C C 175.508 0.3 1 402 34 34 GLN CA C 55.383 0.3 1 403 34 34 GLN CB C 29.929 0.3 1 404 34 34 GLN CG C 33.811 0.3 1 405 34 34 GLN N N 121.963 0.3 1 406 34 34 GLN NE2 N 111.939 0.3 1 407 35 35 VAL H H 8.162 0.02 1 408 35 35 VAL HA H 4.297 0.02 1 409 35 35 VAL HB H 2.113 0.02 1 410 35 35 VAL HG1 H 1.001 0.02 1 411 35 35 VAL HG2 H 1.054 0.02 1 412 35 35 VAL C C 175.224 0.3 1 413 35 35 VAL CA C 61.077 0.3 1 414 35 35 VAL CB C 32.825 0.3 1 415 35 35 VAL CG1 C 22.046 0.3 1 416 35 35 VAL CG2 C 21.273 0.3 1 417 35 35 VAL N N 121.396 0.3 1 418 36 36 SER H H 8.640 0.02 1 419 36 36 SER HA H 4.515 0.02 1 420 36 36 SER HB2 H 4.018 0.02 1 421 36 36 SER HB3 H 4.240 0.02 1 422 36 36 SER C C 174.046 0.3 1 423 36 36 SER CA C 57.039 0.3 1 424 36 36 SER CB C 64.490 0.3 1 425 36 36 SER N N 122.161 0.3 1 426 37 37 TYR H H 8.844 0.02 1 427 37 37 TYR HA H 3.606 0.02 1 428 37 37 TYR HB2 H 2.622 0.02 1 429 37 37 TYR HB3 H 2.780 0.02 1 430 37 37 TYR HD1 H 6.394 0.02 1 431 37 37 TYR HD2 H 6.394 0.02 1 432 37 37 TYR HE1 H 6.507 0.02 1 433 37 37 TYR HE2 H 6.507 0.02 1 434 37 37 TYR C C 176.599 0.3 1 435 37 37 TYR CA C 61.593 0.3 1 436 37 37 TYR CB C 38.094 0.3 1 437 37 37 TYR CD1 C 132.138 0.3 1 438 37 37 TYR CE1 C 117.462 0.3 1 439 37 37 TYR N N 123.250 0.3 1 440 38 38 THR H H 8.080 0.02 1 441 38 38 THR HA H 3.729 0.02 1 442 38 38 THR HB H 4.006 0.02 1 443 38 38 THR HG2 H 1.219 0.02 1 444 38 38 THR C C 176.599 0.3 1 445 38 38 THR CA C 65.307 0.3 1 446 38 38 THR CB C 68.288 0.3 1 447 38 38 THR CG2 C 22.058 0.3 1 448 38 38 THR N N 111.248 0.3 1 449 39 39 ASN H H 7.656 0.02 1 450 39 39 ASN HA H 4.536 0.02 1 451 39 39 ASN HB2 H 2.780 0.02 1 452 39 39 ASN HB3 H 2.690 0.02 1 453 39 39 ASN HD21 H 7.717 0.02 2 454 39 39 ASN HD22 H 7.013 0.02 2 455 39 39 ASN C C 177.013 0.3 1 456 39 39 ASN CA C 55.337 0.3 1 457 39 39 ASN CB C 38.212 0.3 1 458 39 39 ASN N N 120.025 0.3 1 459 39 39 ASN ND2 N 111.787 0.3 1 460 40 40 LEU H H 8.378 0.02 1 461 40 40 LEU HA H 3.603 0.02 1 462 40 40 LEU HB2 H 1.338 0.02 1 463 40 40 LEU HB3 H 1.338 0.02 1 464 40 40 LEU HG H 1.026 0.02 1 465 40 40 LEU HD1 H 0.412 0.02 1 466 40 40 LEU HD2 H 0.065 0.02 1 467 40 40 LEU C C 177.712 0.3 1 468 40 40 LEU CA C 57.864 0.3 1 469 40 40 LEU CB C 41.432 0.3 1 470 40 40 LEU CG C 26.820 0.3 1 471 40 40 LEU CD1 C 25.574 0.3 1 472 40 40 LEU CD2 C 23.194 0.3 1 473 40 40 LEU N N 122.407 0.3 1 474 41 41 ALA H H 8.352 0.02 1 475 41 41 ALA HA H 3.573 0.02 1 476 41 41 ALA HB H 1.100 0.02 1 477 41 41 ALA C C 181.203 0.3 1 478 41 41 ALA CA C 55.168 0.3 1 479 41 41 ALA CB C 17.415 0.3 1 480 41 41 ALA N N 120.012 0.3 1 481 42 42 GLU H H 7.623 0.02 1 482 42 42 GLU HA H 4.049 0.02 1 483 42 42 GLU HB2 H 2.200 0.02 2 484 42 42 GLU HB3 H 2.107 0.02 2 485 42 42 GLU HG2 H 2.423 0.02 2 486 42 42 GLU HG3 H 2.265 0.02 2 487 42 42 GLU C C 179.392 0.3 1 488 42 42 GLU CA C 58.909 0.3 1 489 42 42 GLU CB C 29.476 0.3 1 490 42 42 GLU CG C 36.105 0.3 1 491 42 42 GLU N N 118.869 0.3 1 492 43 43 MET H H 8.068 0.02 1 493 43 43 MET HA H 4.276 0.02 1 494 43 43 MET HB2 H 2.246 0.02 1 495 43 43 MET HB3 H 2.246 0.02 1 496 43 43 MET HG2 H 2.831 0.02 2 497 43 43 MET HG3 H 2.229 0.02 2 498 43 43 MET HE H 1.680 0.02 1 499 43 43 MET C C 178.519 0.3 1 500 43 43 MET CA C 59.402 0.3 1 501 43 43 MET CB C 35.483 0.3 1 502 43 43 MET CG C 33.801 0.3 1 503 43 43 MET CE C 18.134 0.3 1 504 43 43 MET N N 119.640 0.3 1 505 44 44 VAL H H 8.616 0.02 1 506 44 44 VAL HA H 3.465 0.02 1 507 44 44 VAL HB H 1.944 0.02 1 508 44 44 VAL HG1 H 0.748 0.02 1 509 44 44 VAL HG2 H 0.420 0.02 1 510 44 44 VAL C C 177.712 0.3 1 511 44 44 VAL CA C 66.938 0.3 1 512 44 44 VAL CB C 31.587 0.3 1 513 44 44 VAL CG1 C 22.066 0.3 1 514 44 44 VAL CG2 C 24.925 0.3 1 515 44 44 VAL N N 120.767 0.3 1 516 45 45 GLY H H 7.902 0.02 1 517 45 45 GLY HA2 H 4.024 0.02 1 518 45 45 GLY HA3 H 4.024 0.02 1 519 45 45 GLY C C 177.079 0.3 1 520 45 45 GLY CA C 47.309 0.3 1 521 45 45 GLY N N 106.169 0.3 1 522 46 46 GLU H H 8.247 0.02 1 523 46 46 GLU HA H 4.121 0.02 1 524 46 46 GLU HB2 H 2.348 0.02 1 525 46 46 GLU HB3 H 2.348 0.02 1 526 46 46 GLU HG2 H 2.438 0.02 2 527 46 46 GLU HG3 H 2.278 0.02 2 528 46 46 GLU C C 178.934 0.3 1 529 46 46 GLU CA C 58.899 0.3 1 530 46 46 GLU CB C 29.725 0.3 1 531 46 46 GLU CG C 35.723 0.3 1 532 46 46 GLU N N 122.757 0.3 1 533 47 47 MET H H 8.209 0.02 1 534 47 47 MET HA H 4.333 0.02 1 535 47 47 MET HB2 H 1.723 0.02 2 536 47 47 MET HB3 H 2.255 0.02 2 537 47 47 MET HG2 H 2.544 0.02 2 538 47 47 MET HG3 H 2.453 0.02 2 539 47 47 MET HE H 1.706 0.02 1 540 47 47 MET C C 177.864 0.3 1 541 47 47 MET CA C 57.432 0.3 1 542 47 47 MET CB C 33.163 0.3 1 543 47 47 MET CG C 32.405 0.3 1 544 47 47 MET CE C 18.668 0.3 1 545 47 47 MET N N 118.666 0.3 1 546 48 48 ASN H H 8.188 0.02 1 547 48 48 ASN HA H 4.777 0.02 1 548 48 48 ASN HB2 H 2.984 0.02 1 549 48 48 ASN HB3 H 2.984 0.02 1 550 48 48 ASN HD21 H 7.514 0.02 2 551 48 48 ASN HD22 H 8.263 0.02 2 552 48 48 ASN C C 178.541 0.3 1 553 48 48 ASN CA C 56.219 0.3 1 554 48 48 ASN CB C 38.123 0.3 1 555 48 48 ASN N N 115.456 0.3 1 556 48 48 ASN ND2 N 114.558 0.3 1 557 49 49 LYS H H 8.045 0.02 1 558 49 49 LYS HA H 4.186 0.02 1 559 49 49 LYS HB2 H 1.997 0.02 1 560 49 49 LYS HB3 H 1.997 0.02 1 561 49 49 LYS HG2 H 1.576 0.02 2 562 49 49 LYS HG3 H 1.496 0.02 2 563 49 49 LYS HD2 H 1.740 0.02 1 564 49 49 LYS HD3 H 1.740 0.02 1 565 49 49 LYS HE2 H 2.986 0.02 1 566 49 49 LYS HE3 H 2.986 0.02 1 567 49 49 LYS C C 179.828 0.3 1 568 49 49 LYS CA C 58.820 0.3 1 569 49 49 LYS CB C 32.142 0.3 1 570 49 49 LYS CG C 24.963 0.3 1 571 49 49 LYS CD C 28.872 0.3 1 572 49 49 LYS CE C 41.992 0.3 1 573 49 49 LYS N N 120.421 0.3 1 574 50 50 LEU H H 8.366 0.02 1 575 50 50 LEU HA H 4.112 0.02 1 576 50 50 LEU HB2 H 1.486 0.02 2 577 50 50 LEU HB3 H 1.928 0.02 2 578 50 50 LEU HG H 1.835 0.02 1 579 50 50 LEU HD1 H 0.831 0.02 1 580 50 50 LEU HD2 H 0.860 0.02 1 581 50 50 LEU C C 178.214 0.3 1 582 50 50 LEU CA C 57.247 0.3 1 583 50 50 LEU CB C 42.545 0.3 1 584 50 50 LEU CG C 27.221 0.3 1 585 50 50 LEU CD1 C 25.549 0.3 1 586 50 50 LEU CD2 C 24.132 0.3 1 587 50 50 LEU N N 120.024 0.3 1 588 51 51 LEU H H 7.471 0.02 1 589 51 51 LEU HA H 4.294 0.02 1 590 51 51 LEU HB2 H 1.710 0.02 2 591 51 51 LEU HB3 H 2.098 0.02 2 592 51 51 LEU HG H 1.948 0.02 1 593 51 51 LEU HD1 H 1.043 0.02 1 594 51 51 LEU HD2 H 0.862 0.02 1 595 51 51 LEU C C 179.414 0.3 1 596 51 51 LEU CA C 54.662 0.3 1 597 51 51 LEU CB C 42.334 0.3 1 598 51 51 LEU CG C 27.216 0.3 1 599 51 51 LEU CD1 C 26.634 0.3 1 600 51 51 LEU CD2 C 22.862 0.3 1 601 51 51 LEU N N 111.068 0.3 1 602 52 52 GLU H H 7.764 0.02 1 603 52 52 GLU HA H 4.242 0.02 1 604 52 52 GLU HB2 H 2.396 0.02 2 605 52 52 GLU HB3 H 2.242 0.02 2 606 52 52 GLU HG2 H 2.602 0.02 2 607 52 52 GLU HG3 H 2.327 0.02 2 608 52 52 GLU CA C 61.246 0.3 1 609 52 52 GLU CB C 27.835 0.3 1 610 52 52 GLU CG C 36.552 0.3 1 611 52 52 GLU N N 125.685 0.3 1 612 53 53 PRO HA H 4.778 0.02 1 613 53 53 PRO HB2 H 1.824 0.02 2 614 53 53 PRO HB3 H 2.383 0.02 2 615 53 53 PRO HG2 H 2.034 0.02 2 616 53 53 PRO HG3 H 1.922 0.02 2 617 53 53 PRO HD2 H 3.757 0.02 2 618 53 53 PRO HD3 H 3.610 0.02 2 619 53 53 PRO C C 176.664 0.3 1 620 53 53 PRO CA C 63.933 0.3 1 621 53 53 PRO CB C 31.686 0.3 1 622 53 53 PRO CG C 27.855 0.3 1 623 53 53 PRO CD C 50.201 0.3 1 624 54 54 SER H H 7.823 0.02 1 625 54 54 SER HA H 5.019 0.02 1 626 54 54 SER HB2 H 3.819 0.02 2 627 54 54 SER HB3 H 4.395 0.02 2 628 54 54 SER HG H 5.905 0.02 1 629 54 54 SER C C 173.893 0.3 1 630 54 54 SER CA C 58.301 0.3 1 631 54 54 SER CB C 66.371 0.3 1 632 54 54 SER N N 114.536 0.3 1 633 55 55 GLN H H 7.940 0.02 1 634 55 55 GLN HA H 4.415 0.02 1 635 55 55 GLN HB2 H 1.665 0.02 1 636 55 55 GLN HB3 H 2.594 0.02 1 637 55 55 GLN HG2 H 2.474 0.02 2 638 55 55 GLN HG3 H 2.396 0.02 2 639 55 55 GLN HE21 H 7.802 0.02 2 640 55 55 GLN HE22 H 6.929 0.02 2 641 55 55 GLN C C 175.442 0.3 1 642 55 55 GLN CA C 53.955 0.3 1 643 55 55 GLN CB C 28.568 0.3 1 644 55 55 GLN CG C 33.432 0.3 1 645 55 55 GLN N N 115.151 0.3 1 646 55 55 GLN NE2 N 113.779 0.3 1 647 56 56 VAL H H 7.902 0.02 1 648 56 56 VAL HA H 3.721 0.02 1 649 56 56 VAL HB H 2.144 0.02 1 650 56 56 VAL HG1 H 0.788 0.02 1 651 56 56 VAL HG2 H 0.893 0.02 1 652 56 56 VAL C C 176.381 0.3 1 653 56 56 VAL CA C 63.667 0.3 1 654 56 56 VAL CB C 31.796 0.3 1 655 56 56 VAL CG1 C 22.676 0.3 1 656 56 56 VAL CG2 C 22.400 0.3 1 657 56 56 VAL N N 117.874 0.3 1 658 57 57 HIS H H 8.718 0.02 1 659 57 57 HIS HA H 4.341 0.02 1 660 57 57 HIS HB2 H 3.331 0.02 2 661 57 57 HIS HB3 H 3.570 0.02 2 662 57 57 HIS HD2 H 7.222 0.02 1 663 57 57 HIS C C 173.435 0.3 1 664 57 57 HIS CA C 55.952 0.3 1 665 57 57 HIS CB C 26.704 0.3 1 666 57 57 HIS CD2 C 119.522 0.3 1 667 57 57 HIS N N 116.901 0.3 1 668 58 58 LEU H H 7.258 0.02 1 669 58 58 LEU HA H 5.356 0.02 1 670 58 58 LEU HB2 H 1.011 0.02 2 671 58 58 LEU HB3 H 1.331 0.02 2 672 58 58 LEU HG H 1.678 0.02 1 673 58 58 LEU HD1 H 0.897 0.02 1 674 58 58 LEU HD2 H 0.901 0.02 1 675 58 58 LEU C C 175.573 0.3 1 676 58 58 LEU CA C 53.026 0.3 1 677 58 58 LEU CB C 46.072 0.3 1 678 58 58 LEU CG C 26.407 0.3 1 679 58 58 LEU CD1 C 25.993 0.3 1 680 58 58 LEU CD2 C 24.116 0.3 1 681 58 58 LEU N N 115.551 0.3 1 682 59 59 LYS H H 8.976 0.02 1 683 59 59 LYS HA H 4.570 0.02 1 684 59 59 LYS HB2 H 1.694 0.02 1 685 59 59 LYS HB3 H 1.694 0.02 1 686 59 59 LYS HG2 H 1.322 0.02 1 687 59 59 LYS HG3 H 1.322 0.02 1 688 59 59 LYS HD2 H 1.675 0.02 1 689 59 59 LYS HD3 H 1.675 0.02 1 690 59 59 LYS HE2 H 2.944 0.02 2 691 59 59 LYS HE3 H 2.882 0.02 2 692 59 59 LYS C C 173.806 0.3 1 693 59 59 LYS CA C 54.228 0.3 1 694 59 59 LYS CB C 36.095 0.3 1 695 59 59 LYS CG C 24.980 0.3 1 696 59 59 LYS CD C 29.078 0.3 1 697 59 59 LYS CE C 42.152 0.3 1 698 59 59 LYS N N 119.786 0.3 1 699 60 60 PHE H H 9.362 0.02 1 700 60 60 PHE HA H 5.371 0.02 1 701 60 60 PHE HB2 H 2.729 0.02 1 702 60 60 PHE HB3 H 3.071 0.02 1 703 60 60 PHE HD1 H 7.299 0.02 1 704 60 60 PHE HD2 H 7.299 0.02 1 705 60 60 PHE HE1 H 7.137 0.02 1 706 60 60 PHE HE2 H 7.137 0.02 1 707 60 60 PHE HZ H 7.086 0.02 1 708 60 60 PHE C C 176.184 0.3 1 709 60 60 PHE CA C 56.208 0.3 1 710 60 60 PHE CB C 41.093 0.3 1 711 60 60 PHE CD1 C 131.050 0.3 1 712 60 60 PHE CE1 C 130.821 0.3 1 713 60 60 PHE CZ C 127.627 0.3 1 714 60 60 PHE N N 121.191 0.3 1 715 61 61 GLU H H 9.207 0.02 1 716 61 61 GLU HA H 4.665 0.02 1 717 61 61 GLU HB2 H 1.802 0.02 1 718 61 61 GLU HB3 H 1.943 0.02 1 719 61 61 GLU HG2 H 2.128 0.02 1 720 61 61 GLU HG3 H 2.128 0.02 1 721 61 61 GLU C C 174.417 0.3 1 722 61 61 GLU CA C 54.660 0.3 1 723 61 61 GLU CB C 35.055 0.3 1 724 61 61 GLU CG C 36.340 0.3 1 725 61 61 GLU N N 122.745 0.3 1 726 62 62 LEU H H 9.040 0.02 1 727 62 62 LEU HA H 4.625 0.02 1 728 62 62 LEU HB2 H 1.177 0.02 2 729 62 62 LEU HB3 H 1.714 0.02 2 730 62 62 LEU HG H 1.333 0.02 1 731 62 62 LEU HD1 H 0.369 0.02 1 732 62 62 LEU HD2 H 0.553 0.02 1 733 62 62 LEU C C 175.573 0.3 1 734 62 62 LEU CA C 54.970 0.3 1 735 62 62 LEU CB C 43.360 0.3 1 736 62 62 LEU CG C 27.634 0.3 1 737 62 62 LEU CD1 C 25.954 0.3 1 738 62 62 LEU CD2 C 24.544 0.3 1 739 62 62 LEU N N 127.983 0.3 1 740 63 63 HIS H H 9.155 0.02 1 741 63 63 HIS HA H 4.730 0.02 1 742 63 63 HIS HB2 H 2.360 0.02 2 743 63 63 HIS HB3 H 2.742 0.02 2 744 63 63 HIS HD2 H 6.752 0.02 1 745 63 63 HIS C C 172.562 0.3 1 746 63 63 HIS CA C 55.636 0.3 1 747 63 63 HIS CB C 33.609 0.3 1 748 63 63 HIS CD2 C 118.370 0.3 1 749 63 63 HIS N N 126.617 0.3 1 750 64 64 ASP H H 8.221 0.02 1 751 64 64 ASP HA H 4.955 0.02 1 752 64 64 ASP HB2 H 2.403 0.02 2 753 64 64 ASP HB3 H 2.541 0.02 2 754 64 64 ASP C C 175.202 0.3 1 755 64 64 ASP CA C 53.112 0.3 1 756 64 64 ASP CB C 42.384 0.3 1 757 64 64 ASP N N 121.982 0.3 1 758 65 65 LYS H H 8.309 0.02 1 759 65 65 LYS HA H 4.351 0.02 1 760 65 65 LYS HB2 H 1.534 0.02 2 761 65 65 LYS HB3 H 1.707 0.02 2 762 65 65 LYS HG2 H 1.239 0.02 2 763 65 65 LYS HG3 H 1.128 0.02 2 764 65 65 LYS HD2 H 1.472 0.02 1 765 65 65 LYS HD3 H 1.472 0.02 1 766 65 65 LYS HE2 H 2.694 0.02 1 767 65 65 LYS HE3 H 2.694 0.02 1 768 65 65 LYS C C 175.551 0.3 1 769 65 65 LYS CA C 55.398 0.3 1 770 65 65 LYS CB C 34.057 0.3 1 771 65 65 LYS CG C 24.786 0.3 1 772 65 65 LYS CD C 29.214 0.3 1 773 65 65 LYS CE C 41.704 0.3 1 774 65 65 LYS N N 123.299 0.3 1 775 66 66 LEU H H 8.973 0.02 1 776 66 66 LEU HA H 3.886 0.02 1 777 66 66 LEU HB2 H 1.610 0.02 1 778 66 66 LEU HB3 H 1.837 0.02 1 779 66 66 LEU HG H 1.538 0.02 1 780 66 66 LEU HD1 H 0.911 0.02 1 781 66 66 LEU HD2 H 0.859 0.02 1 782 66 66 LEU C C 176.511 0.3 1 783 66 66 LEU CA C 56.300 0.3 1 784 66 66 LEU CB C 39.661 0.3 1 785 66 66 LEU CG C 27.224 0.3 1 786 66 66 LEU CD1 C 25.334 0.3 1 787 66 66 LEU CD2 C 23.525 0.3 1 788 66 66 LEU N N 124.494 0.3 1 789 67 67 ASN H H 8.631 0.02 1 790 67 67 ASN HA H 4.433 0.02 1 791 67 67 ASN HB2 H 2.999 0.02 1 792 67 67 ASN HB3 H 2.999 0.02 1 793 67 67 ASN HD21 H 7.612 0.02 1 794 67 67 ASN HD22 H 6.922 0.02 1 795 67 67 ASN C C 174.220 0.3 1 796 67 67 ASN CA C 54.288 0.3 1 797 67 67 ASN CB C 38.014 0.3 1 798 67 67 ASN N N 114.127 0.3 1 799 67 67 ASN ND2 N 113.292 0.3 1 800 68 68 GLU H H 7.890 0.02 1 801 68 68 GLU HA H 4.563 0.02 1 802 68 68 GLU HB2 H 2.117 0.02 2 803 68 68 GLU HB3 H 2.039 0.02 2 804 68 68 GLU HG2 H 2.298 0.02 2 805 68 68 GLU HG3 H 2.224 0.02 2 806 68 68 GLU C C 174.504 0.3 1 807 68 68 GLU CA C 54.986 0.3 1 808 68 68 GLU CB C 32.419 0.3 1 809 68 68 GLU CG C 36.344 0.3 1 810 68 68 GLU N N 119.201 0.3 1 811 69 69 TYR H H 8.016 0.02 1 812 69 69 TYR HA H 5.418 0.02 1 813 69 69 TYR HB2 H 2.866 0.02 2 814 69 69 TYR HB3 H 3.036 0.02 2 815 69 69 TYR HD1 H 6.992 0.02 1 816 69 69 TYR HD2 H 6.992 0.02 1 817 69 69 TYR HE1 H 6.759 0.02 1 818 69 69 TYR HE2 H 6.759 0.02 1 819 69 69 TYR C C 174.548 0.3 1 820 69 69 TYR CA C 56.291 0.3 1 821 69 69 TYR CB C 39.833 0.3 1 822 69 69 TYR CD1 C 132.498 0.3 1 823 69 69 TYR CE1 C 117.569 0.3 1 824 69 69 TYR N N 119.840 0.3 1 825 70 70 TYR H H 8.592 0.02 1 826 70 70 TYR HA H 4.638 0.02 1 827 70 70 TYR HB2 H 2.846 0.02 2 828 70 70 TYR HB3 H 3.198 0.02 2 829 70 70 TYR HD1 H 6.839 0.02 1 830 70 70 TYR HD2 H 6.839 0.02 1 831 70 70 TYR HE1 H 6.614 0.02 1 832 70 70 TYR HE2 H 6.614 0.02 1 833 70 70 TYR C C 173.107 0.3 1 834 70 70 TYR CA C 56.528 0.3 1 835 70 70 TYR CB C 39.860 0.3 1 836 70 70 TYR CD1 C 132.376 0.3 1 837 70 70 TYR CE1 C 117.672 0.3 1 838 70 70 TYR N N 116.695 0.3 1 839 71 71 VAL H H 8.669 0.02 1 840 71 71 VAL HA H 4.717 0.02 1 841 71 71 VAL HB H 2.126 0.02 1 842 71 71 VAL HG1 H 0.942 0.02 1 843 71 71 VAL HG2 H 0.374 0.02 1 844 71 71 VAL C C 175.900 0.3 1 845 71 71 VAL CA C 61.180 0.3 1 846 71 71 VAL CB C 33.676 0.3 1 847 71 71 VAL CG1 C 22.333 0.3 1 848 71 71 VAL CG2 C 21.945 0.3 1 849 71 71 VAL N N 119.228 0.3 1 850 72 72 LYS H H 9.515 0.02 1 851 72 72 LYS HA H 4.676 0.02 1 852 72 72 LYS HB2 H 1.768 0.02 1 853 72 72 LYS HB3 H 1.675 0.02 1 854 72 72 LYS HG2 H 1.414 0.02 1 855 72 72 LYS HG3 H 1.414 0.02 1 856 72 72 LYS HD2 H 1.423 0.02 2 857 72 72 LYS HD3 H 1.309 0.02 2 858 72 72 LYS HE2 H 2.613 0.02 2 859 72 72 LYS HE3 H 2.466 0.02 2 860 72 72 LYS C C 174.417 0.3 1 861 72 72 LYS CA C 55.770 0.3 1 862 72 72 LYS CB C 35.434 0.3 1 863 72 72 LYS CG C 26.208 0.3 1 864 72 72 LYS CD C 29.838 0.3 1 865 72 72 LYS CE C 41.535 0.3 1 866 72 72 LYS N N 127.007 0.3 1 867 73 73 VAL H H 8.496 0.02 1 868 73 73 VAL HA H 4.360 0.02 1 869 73 73 VAL HB H 1.943 0.02 1 870 73 73 VAL HG1 H 0.617 0.02 1 871 73 73 VAL HG2 H 0.791 0.02 1 872 73 73 VAL C C 174.678 0.3 1 873 73 73 VAL CA C 61.376 0.3 1 874 73 73 VAL CB C 31.485 0.3 1 875 73 73 VAL CG1 C 22.277 0.3 1 876 73 73 VAL CG2 C 20.831 0.3 1 877 73 73 VAL N N 123.494 0.3 1 878 74 74 ILE H H 9.143 0.02 1 879 74 74 ILE HA H 4.756 0.02 1 880 74 74 ILE HB H 1.477 0.02 1 881 74 74 ILE HG12 H 1.279 0.02 2 882 74 74 ILE HG13 H 0.821 0.02 2 883 74 74 ILE HG2 H 0.622 0.02 1 884 74 74 ILE HD1 H 0.663 0.02 1 885 74 74 ILE C C 175.508 0.3 1 886 74 74 ILE CA C 59.395 0.3 1 887 74 74 ILE CB C 41.715 0.3 1 888 74 74 ILE CG1 C 28.073 0.3 1 889 74 74 ILE CG2 C 17.758 0.3 1 890 74 74 ILE CD1 C 14.603 0.3 1 891 74 74 ILE N N 127.429 0.3 1 892 75 75 GLU H H 8.715 0.02 1 893 75 75 GLU HA H 4.702 0.02 1 894 75 75 GLU HB2 H 1.913 0.02 1 895 75 75 GLU HB3 H 2.319 0.02 1 896 75 75 GLU HG2 H 2.448 0.02 1 897 75 75 GLU HG3 H 2.448 0.02 1 898 75 75 GLU C C 177.450 0.3 1 899 75 75 GLU CA C 55.991 0.3 1 900 75 75 GLU CB C 30.544 0.3 1 901 75 75 GLU CG C 36.679 0.3 1 902 75 75 GLU N N 128.293 0.3 1 903 76 76 ASP H H 8.300 0.02 1 904 76 76 ASP HA H 4.233 0.02 1 905 76 76 ASP HB2 H 2.432 0.02 2 906 76 76 ASP HB3 H 2.749 0.02 2 907 76 76 ASP C C 177.864 0.3 1 908 76 76 ASP CA C 56.330 0.3 1 909 76 76 ASP CB C 41.103 0.3 1 910 76 76 ASP N N 126.461 0.3 1 911 77 77 SER H H 8.704 0.02 1 912 77 77 SER HA H 4.290 0.02 1 913 77 77 SER HB2 H 3.958 0.02 1 914 77 77 SER HB3 H 3.958 0.02 1 915 77 77 SER C C 176.381 0.3 1 916 77 77 SER CA C 60.559 0.3 1 917 77 77 SER CB C 62.630 0.3 1 918 77 77 SER N N 114.166 0.3 1 919 78 78 THR H H 7.770 0.02 1 920 78 78 THR HA H 4.370 0.02 1 921 78 78 THR HB H 4.334 0.02 1 922 78 78 THR HG2 H 1.187 0.02 1 923 78 78 THR C C 176.053 0.3 1 924 78 78 THR CA C 61.291 0.3 1 925 78 78 THR CB C 70.283 0.3 1 926 78 78 THR CG2 C 21.656 0.3 1 927 78 78 THR N N 110.087 0.3 1 928 79 79 ASN H H 8.332 0.02 1 929 79 79 ASN HA H 4.292 0.02 1 930 79 79 ASN HB2 H 2.886 0.02 2 931 79 79 ASN HB3 H 3.035 0.02 2 932 79 79 ASN HD21 H 7.421 0.02 2 933 79 79 ASN HD22 H 6.750 0.02 2 934 79 79 ASN C C 174.046 0.3 1 935 79 79 ASN CA C 54.722 0.3 1 936 79 79 ASN CB C 37.785 0.3 1 937 79 79 ASN N N 117.353 0.3 1 938 79 79 ASN ND2 N 112.412 0.3 1 939 80 80 GLU H H 7.811 0.02 1 940 80 80 GLU HA H 4.217 0.02 1 941 80 80 GLU HB2 H 1.830 0.02 1 942 80 80 GLU HB3 H 1.830 0.02 1 943 80 80 GLU HG2 H 2.202 0.02 2 944 80 80 GLU HG3 H 2.071 0.02 2 945 80 80 GLU C C 175.639 0.3 1 946 80 80 GLU CA C 55.993 0.3 1 947 80 80 GLU CB C 30.961 0.3 1 948 80 80 GLU CG C 36.136 0.3 1 949 80 80 GLU N N 118.859 0.3 1 950 81 81 VAL H H 8.631 0.02 1 951 81 81 VAL HA H 4.110 0.02 1 952 81 81 VAL HB H 2.004 0.02 1 953 81 81 VAL HG1 H 0.934 0.02 1 954 81 81 VAL HG2 H 0.816 0.02 1 955 81 81 VAL C C 176.839 0.3 1 956 81 81 VAL CA C 62.305 0.3 1 957 81 81 VAL CB C 31.334 0.3 1 958 81 81 VAL CG1 C 22.388 0.3 1 959 81 81 VAL CG2 C 21.868 0.3 1 960 81 81 VAL N N 124.119 0.3 1 961 82 82 ILE H H 9.002 0.02 1 962 82 82 ILE HA H 4.196 0.02 1 963 82 82 ILE HB H 1.709 0.02 1 964 82 82 ILE HG12 H 1.186 0.02 2 965 82 82 ILE HG13 H 1.056 0.02 2 966 82 82 ILE HG2 H 0.775 0.02 1 967 82 82 ILE HD1 H 0.710 0.02 1 968 82 82 ILE C C 176.424 0.3 1 969 82 82 ILE CA C 61.264 0.3 1 970 82 82 ILE CB C 38.826 0.3 1 971 82 82 ILE CG1 C 26.817 0.3 1 972 82 82 ILE CG2 C 18.331 0.3 1 973 82 82 ILE CD1 C 13.572 0.3 1 974 82 82 ILE N N 125.848 0.3 1 975 83 83 ARG H H 7.480 0.02 1 976 83 83 ARG HA H 4.419 0.02 1 977 83 83 ARG HB2 H 1.224 0.02 1 978 83 83 ARG HB3 H 1.391 0.02 1 979 83 83 ARG HG2 H 1.139 0.02 2 980 83 83 ARG HG3 H 0.906 0.02 2 981 83 83 ARG HD2 H 2.591 0.02 2 982 83 83 ARG HD3 H 2.081 0.02 2 983 83 83 ARG HE H 6.379 0.02 1 984 83 83 ARG C C 173.325 0.3 1 985 83 83 ARG CA C 54.749 0.3 1 986 83 83 ARG CB C 35.722 0.3 1 987 83 83 ARG CG C 27.830 0.3 1 988 83 83 ARG CD C 42.657 0.3 1 989 83 83 ARG N N 117.874 0.3 1 990 83 83 ARG NE N 83.124 0.3 1 991 84 84 GLU H H 8.401 0.02 1 992 84 84 GLU HA H 5.170 0.02 1 993 84 84 GLU HB2 H 1.810 0.02 2 994 84 84 GLU HB3 H 1.739 0.02 2 995 84 84 GLU HG2 H 2.123 0.02 2 996 84 84 GLU HG3 H 2.002 0.02 2 997 84 84 GLU C C 175.682 0.3 1 998 84 84 GLU CA C 54.718 0.3 1 999 84 84 GLU CB C 32.397 0.3 1 1000 84 84 GLU CG C 36.999 0.3 1 1001 84 84 GLU N N 119.846 0.3 1 1002 85 85 ILE H H 9.796 0.02 1 1003 85 85 ILE HA H 4.767 0.02 1 1004 85 85 ILE HB H 2.024 0.02 1 1005 85 85 ILE HG12 H 1.194 0.02 2 1006 85 85 ILE HG13 H 0.927 0.02 2 1007 85 85 ILE HG2 H 1.268 0.02 1 1008 85 85 ILE HD1 H 0.267 0.02 1 1009 85 85 ILE CA C 57.970 0.3 1 1010 85 85 ILE CB C 40.887 0.3 1 1011 85 85 ILE CG1 C 26.621 0.3 1 1012 85 85 ILE CG2 C 16.341 0.3 1 1013 85 85 ILE CD1 C 12.956 0.3 1 1014 85 85 ILE N N 126.031 0.3 1 1015 86 86 PRO HA H 4.781 0.02 1 1016 86 86 PRO HB2 H 2.479 0.02 1 1017 86 86 PRO HB3 H 2.240 0.02 1 1018 86 86 PRO HG2 H 2.291 0.02 2 1019 86 86 PRO HG3 H 1.984 0.02 2 1020 86 86 PRO HD2 H 4.103 0.02 2 1021 86 86 PRO HD3 H 3.982 0.02 2 1022 86 86 PRO CA C 61.000 0.3 1 1023 86 86 PRO CB C 31.064 0.3 1 1024 86 86 PRO CG C 27.137 0.3 1 1025 86 86 PRO CD C 51.245 0.3 1 1026 87 87 PRO HA H 4.308 0.02 1 1027 87 87 PRO HB2 H 2.377 0.02 2 1028 87 87 PRO HB3 H 2.069 0.02 2 1029 87 87 PRO HG2 H 2.057 0.02 2 1030 87 87 PRO HG3 H 1.767 0.02 2 1031 87 87 PRO HD2 H 3.786 0.02 1 1032 87 87 PRO HD3 H 3.719 0.02 1 1033 87 87 PRO C C 179.086 0.3 1 1034 87 87 PRO CA C 65.971 0.3 1 1035 87 87 PRO CB C 31.789 0.3 1 1036 87 87 PRO CG C 28.691 0.3 1 1037 87 87 PRO CD C 50.412 0.3 1 1038 88 88 LYS H H 8.703 0.02 1 1039 88 88 LYS HA H 4.307 0.02 1 1040 88 88 LYS HB2 H 2.013 0.02 2 1041 88 88 LYS HB3 H 1.933 0.02 2 1042 88 88 LYS HG2 H 1.499 0.02 1 1043 88 88 LYS HG3 H 1.499 0.02 1 1044 88 88 LYS HD2 H 1.756 0.02 1 1045 88 88 LYS HD3 H 1.756 0.02 1 1046 88 88 LYS HE2 H 3.016 0.02 1 1047 88 88 LYS HE3 H 3.016 0.02 1 1048 88 88 LYS C C 177.493 0.3 1 1049 88 88 LYS CA C 58.689 0.3 1 1050 88 88 LYS CB C 32.203 0.3 1 1051 88 88 LYS CG C 25.796 0.3 1 1052 88 88 LYS CD C 29.521 0.3 1 1053 88 88 LYS CE C 42.066 0.3 1 1054 88 88 LYS N N 114.363 0.3 1 1055 89 89 ARG H H 7.805 0.02 1 1056 89 89 ARG HA H 4.874 0.02 1 1057 89 89 ARG HB2 H 2.804 0.02 2 1058 89 89 ARG HB3 H 1.953 0.02 2 1059 89 89 ARG HG2 H 1.591 0.02 2 1060 89 89 ARG HG3 H 1.853 0.02 2 1061 89 89 ARG HD2 H 3.250 0.02 2 1062 89 89 ARG HD3 H 3.200 0.02 2 1063 89 89 ARG HE H 7.531 0.02 1 1064 89 89 ARG C C 177.079 0.3 1 1065 89 89 ARG CA C 55.370 0.3 1 1066 89 89 ARG CB C 31.376 0.3 1 1067 89 89 ARG CG C 27.032 0.3 1 1068 89 89 ARG CD C 42.551 0.3 1 1069 89 89 ARG N N 115.754 0.3 1 1070 89 89 ARG NE N 83.701 0.3 1 1071 90 90 TRP H H 7.978 0.02 1 1072 90 90 TRP HA H 4.443 0.02 1 1073 90 90 TRP HB2 H 3.354 0.02 1 1074 90 90 TRP HB3 H 3.298 0.02 1 1075 90 90 TRP HD1 H 6.712 0.02 1 1076 90 90 TRP HE1 H 9.187 0.02 1 1077 90 90 TRP HE3 H 7.384 0.02 1 1078 90 90 TRP HZ2 H 7.104 0.02 1 1079 90 90 TRP HZ3 H 6.747 0.02 1 1080 90 90 TRP HH2 H 6.638 0.02 1 1081 90 90 TRP C C 176.795 0.3 1 1082 90 90 TRP CA C 60.487 0.3 1 1083 90 90 TRP CB C 29.082 0.3 1 1084 90 90 TRP CD1 C 125.500 0.3 1 1085 90 90 TRP CE3 C 120.178 0.3 1 1086 90 90 TRP CZ2 C 112.897 0.3 1 1087 90 90 TRP CZ3 C 121.617 0.3 1 1088 90 90 TRP CH2 C 122.526 0.3 1 1089 90 90 TRP N N 121.383 0.3 1 1090 90 90 TRP NE1 N 125.918 0.3 1 1091 91 91 LEU H H 8.680 0.02 1 1092 91 91 LEU HA H 3.883 0.02 1 1093 91 91 LEU HB2 H 1.522 0.02 2 1094 91 91 LEU HB3 H 1.896 0.02 2 1095 91 91 LEU HG H 1.892 0.02 1 1096 91 91 LEU HD1 H 0.943 0.02 1 1097 91 91 LEU HD2 H 0.843 0.02 1 1098 91 91 LEU C C 179.894 0.3 1 1099 91 91 LEU CA C 58.066 0.3 1 1100 91 91 LEU CB C 40.072 0.3 1 1101 91 91 LEU CG C 27.424 0.3 1 1102 91 91 LEU CD1 C 25.484 0.3 1 1103 91 91 LEU CD2 C 22.877 0.3 1 1104 91 91 LEU N N 116.512 0.3 1 1105 92 92 ASP H H 7.770 0.02 1 1106 92 92 ASP HA H 4.499 0.02 1 1107 92 92 ASP HB2 H 2.870 0.02 2 1108 92 92 ASP HB3 H 3.089 0.02 2 1109 92 92 ASP C C 179.196 0.3 1 1110 92 92 ASP CA C 57.039 0.3 1 1111 92 92 ASP CB C 40.498 0.3 1 1112 92 92 ASP N N 120.225 0.3 1 1113 93 93 PHE H H 7.940 0.02 1 1114 93 93 PHE HA H 3.828 0.02 1 1115 93 93 PHE HB2 H 2.705 0.02 1 1116 93 93 PHE HB3 H 2.953 0.02 1 1117 93 93 PHE HD1 H 5.958 0.02 1 1118 93 93 PHE HD2 H 5.958 0.02 1 1119 93 93 PHE HE1 H 6.186 0.02 1 1120 93 93 PHE HE2 H 6.186 0.02 1 1121 93 93 PHE HZ H 6.651 0.02 1 1122 93 93 PHE C C 175.311 0.3 1 1123 93 93 PHE CA C 61.590 0.3 1 1124 93 93 PHE CB C 38.431 0.3 1 1125 93 93 PHE CD1 C 129.900 0.3 1 1126 93 93 PHE CE1 C 130.175 0.3 1 1127 93 93 PHE CZ C 128.208 0.3 1 1128 93 93 PHE N N 122.565 0.3 1 1129 94 94 TYR H H 8.956 0.02 1 1130 94 94 TYR HA H 3.072 0.02 1 1131 94 94 TYR HB2 H 1.967 0.02 1 1132 94 94 TYR HB3 H 2.598 0.02 1 1133 94 94 TYR HD1 H 6.835 0.02 1 1134 94 94 TYR HD2 H 6.835 0.02 1 1135 94 94 TYR HE1 H 6.793 0.02 1 1136 94 94 TYR HE2 H 6.793 0.02 1 1137 94 94 TYR C C 178.126 0.3 1 1138 94 94 TYR CA C 61.385 0.3 1 1139 94 94 TYR CB C 38.605 0.3 1 1140 94 94 TYR CD1 C 131.768 0.3 1 1141 94 94 TYR CE1 C 118.001 0.3 1 1142 94 94 TYR N N 120.611 0.3 1 1143 95 95 ALA H H 8.242 0.02 1 1144 95 95 ALA HA H 3.929 0.02 1 1145 95 95 ALA HB H 1.482 0.02 1 1146 95 95 ALA C C 179.414 0.3 1 1147 95 95 ALA CA C 54.755 0.3 1 1148 95 95 ALA CB C 18.339 0.3 1 1149 95 95 ALA N N 121.714 0.3 1 1150 96 96 ALA H H 7.316 0.02 1 1151 96 96 ALA HA H 3.979 0.02 1 1152 96 96 ALA HB H 1.326 0.02 1 1153 96 96 ALA C C 180.330 0.3 1 1154 96 96 ALA CA C 54.663 0.3 1 1155 96 96 ALA CB C 17.994 0.3 1 1156 96 96 ALA N N 120.403 0.3 1 1157 97 97 MET H H 8.304 0.02 1 1158 97 97 MET HA H 3.925 0.02 1 1159 97 97 MET HB2 H 1.338 0.02 1 1160 97 97 MET HB3 H 1.338 0.02 1 1161 97 97 MET HG2 H 1.602 0.02 2 1162 97 97 MET HG3 H 1.698 0.02 2 1163 97 97 MET HE H 1.919 0.02 1 1164 97 97 MET C C 177.886 0.3 1 1165 97 97 MET CA C 56.827 0.3 1 1166 97 97 MET CB C 31.577 0.3 1 1167 97 97 MET CG C 32.197 0.3 1 1168 97 97 MET CE C 17.918 0.3 1 1169 97 97 MET N N 118.455 0.3 1 1170 98 98 THR H H 8.136 0.02 1 1171 98 98 THR HA H 3.523 0.02 1 1172 98 98 THR HB H 3.972 0.02 1 1173 98 98 THR HG2 H 0.766 0.02 1 1174 98 98 THR C C 177.297 0.3 1 1175 98 98 THR CA C 66.148 0.3 1 1176 98 98 THR CB C 68.097 0.3 1 1177 98 98 THR CG2 C 21.532 0.3 1 1178 98 98 THR N N 112.804 0.3 1 1179 99 99 GLU H H 7.717 0.02 1 1180 99 99 GLU HA H 3.986 0.02 1 1181 99 99 GLU HB2 H 2.018 0.02 1 1182 99 99 GLU HB3 H 2.018 0.02 1 1183 99 99 GLU HG2 H 2.352 0.02 2 1184 99 99 GLU HG3 H 2.165 0.02 2 1185 99 99 GLU C C 178.694 0.3 1 1186 99 99 GLU CA C 58.910 0.3 1 1187 99 99 GLU CB C 29.537 0.3 1 1188 99 99 GLU CG C 36.345 0.3 1 1189 99 99 GLU N N 121.882 0.3 1 1190 100 100 PHE H H 7.834 0.02 1 1191 100 100 PHE HA H 4.328 0.02 1 1192 100 100 PHE HB2 H 2.898 0.02 1 1193 100 100 PHE HB3 H 3.134 0.02 1 1194 100 100 PHE HD1 H 7.079 0.02 1 1195 100 100 PHE HD2 H 7.079 0.02 1 1196 100 100 PHE HE1 H 7.267 0.02 1 1197 100 100 PHE HE2 H 7.267 0.02 1 1198 100 100 PHE HZ H 7.383 0.02 1 1199 100 100 PHE C C 176.926 0.3 1 1200 100 100 PHE CA C 60.290 0.3 1 1201 100 100 PHE CB C 40.279 0.3 1 1202 100 100 PHE CD1 C 131.230 0.3 1 1203 100 100 PHE CE1 C 130.293 0.3 1 1204 100 100 PHE CZ C 128.885 0.3 1 1205 100 100 PHE N N 120.711 0.3 1 1206 101 101 LEU H H 8.478 0.02 1 1207 101 101 LEU HA H 3.909 0.02 1 1208 101 101 LEU HB2 H 1.380 0.02 1 1209 101 101 LEU HB3 H 1.731 0.02 1 1210 101 101 LEU HG H 1.919 0.02 1 1211 101 101 LEU HD1 H 0.726 0.02 1 1212 101 101 LEU HD2 H 0.675 0.02 1 1213 101 101 LEU C C 178.454 0.3 1 1214 101 101 LEU CA C 56.077 0.3 1 1215 101 101 LEU CB C 41.393 0.3 1 1216 101 101 LEU CG C 27.246 0.3 1 1217 101 101 LEU CD1 C 26.606 0.3 1 1218 101 101 LEU CD2 C 22.901 0.3 1 1219 101 101 LEU N N 115.346 0.3 1 1220 102 102 GLY H H 7.618 0.02 1 1221 102 102 GLY HA2 H 3.904 0.02 1 1222 102 102 GLY HA3 H 3.826 0.02 1 1223 102 102 GLY C C 174.940 0.3 1 1224 102 102 GLY CA C 46.288 0.3 1 1225 102 102 GLY N N 106.343 0.3 1 1226 103 103 LEU H H 7.509 0.02 1 1227 103 103 LEU HA H 4.086 0.02 1 1228 103 103 LEU HB2 H 1.338 0.02 1 1229 103 103 LEU HB3 H 1.050 0.02 1 1230 103 103 LEU HG H 1.570 0.02 1 1231 103 103 LEU HD1 H 0.771 0.02 1 1232 103 103 LEU HD2 H 0.719 0.02 1 1233 103 103 LEU C C 176.948 0.3 1 1234 103 103 LEU CA C 55.173 0.3 1 1235 103 103 LEU CB C 41.923 0.3 1 1236 103 103 LEU CG C 26.824 0.3 1 1237 103 103 LEU CD1 C 25.371 0.3 1 1238 103 103 LEU CD2 C 22.958 0.3 1 1239 103 103 LEU N N 118.664 0.3 1 1240 104 104 PHE H H 7.937 0.02 1 1241 104 104 PHE HA H 4.589 0.02 1 1242 104 104 PHE HB2 H 2.838 0.02 2 1243 104 104 PHE HB3 H 3.048 0.02 2 1244 104 104 PHE HD1 H 7.050 0.02 1 1245 104 104 PHE HD2 H 7.050 0.02 1 1246 104 104 PHE HE1 H 6.891 0.02 1 1247 104 104 PHE HE2 H 6.891 0.02 1 1248 104 104 PHE HZ H 7.142 0.02 1 1249 104 104 PHE C C 175.246 0.3 1 1250 104 104 PHE CA C 57.364 0.3 1 1251 104 104 PHE CB C 40.277 0.3 1 1252 104 104 PHE CD1 C 131.149 0.3 1 1253 104 104 PHE CE1 C 130.945 0.3 1 1254 104 104 PHE CZ C 129.282 0.3 1 1255 104 104 PHE N N 117.483 0.3 1 1256 105 105 VAL H H 7.782 0.02 1 1257 105 105 VAL HA H 4.181 0.02 1 1258 105 105 VAL HB H 2.016 0.02 1 1259 105 105 VAL HG1 H 0.895 0.02 1 1260 105 105 VAL HG2 H 0.879 0.02 1 1261 105 105 VAL C C 174.962 0.3 1 1262 105 105 VAL CA C 61.259 0.3 1 1263 105 105 VAL CB C 33.650 0.3 1 1264 105 105 VAL CG1 C 21.488 0.3 1 1265 105 105 VAL CG2 C 20.822 0.3 1 1266 105 105 VAL N N 119.250 0.3 1 1267 106 106 ASP H H 8.309 0.02 1 1268 106 106 ASP HA H 4.584 0.02 1 1269 106 106 ASP HB2 H 2.727 0.02 2 1270 106 106 ASP HB3 H 2.611 0.02 2 1271 106 106 ASP C C 176.533 0.3 1 1272 106 106 ASP CA C 53.931 0.3 1 1273 106 106 ASP CB C 41.519 0.3 1 1274 106 106 ASP N N 123.885 0.3 1 1275 107 107 GLU H H 8.619 0.02 1 1276 107 107 GLU HA H 4.110 0.02 1 1277 107 107 GLU HB2 H 2.063 0.02 2 1278 107 107 GLU HB3 H 1.999 0.02 2 1279 107 107 GLU HG2 H 2.290 0.02 2 1280 107 107 GLU HG3 H 2.233 0.02 2 1281 107 107 GLU C C 177.275 0.3 1 1282 107 107 GLU CA C 57.451 0.3 1 1283 107 107 GLU CB C 29.932 0.3 1 1284 107 107 GLU CG C 36.139 0.3 1 1285 107 107 GLU N N 123.319 0.3 1 1286 108 108 LYS H H 8.361 0.02 1 1287 108 108 LYS HA H 4.194 0.02 1 1288 108 108 LYS HB2 H 1.819 0.02 1 1289 108 108 LYS HB3 H 1.819 0.02 1 1290 108 108 LYS HG2 H 1.459 0.02 2 1291 108 108 LYS HG3 H 1.409 0.02 2 1292 108 108 LYS HD2 H 1.666 0.02 1 1293 108 108 LYS HD3 H 1.666 0.02 1 1294 108 108 LYS HE2 H 2.989 0.02 1 1295 108 108 LYS HE3 H 2.989 0.02 1 1296 108 108 LYS C C 177.384 0.3 1 1297 108 108 LYS CA C 56.834 0.3 1 1298 108 108 LYS CB C 32.052 0.3 1 1299 108 108 LYS CG C 25.051 0.3 1 1300 108 108 LYS CD C 28.932 0.3 1 1301 108 108 LYS CE C 42.056 0.3 1 1302 108 108 LYS N N 120.372 0.3 1 1303 109 109 LYS H H 7.989 0.02 1 1304 109 109 LYS HA H 4.221 0.02 1 1305 109 109 LYS HB2 H 1.835 0.02 2 1306 109 109 LYS HB3 H 1.776 0.02 2 1307 109 109 LYS HG2 H 1.443 0.02 2 1308 109 109 LYS HG3 H 1.360 0.02 2 1309 109 109 LYS HD2 H 1.665 0.02 1 1310 109 109 LYS HD3 H 1.665 0.02 1 1311 109 109 LYS HE2 H 2.980 0.02 1 1312 109 109 LYS HE3 H 2.980 0.02 1 1313 109 109 LYS C C 176.752 0.3 1 1314 109 109 LYS CA C 56.417 0.3 1 1315 109 109 LYS CB C 32.619 0.3 1 1316 109 109 LYS CG C 25.186 0.3 1 1317 109 109 LYS CD C 29.076 0.3 1 1318 109 109 LYS CE C 42.120 0.3 1 1319 109 109 LYS N N 120.225 0.3 1 1320 110 110 LEU H H 7.916 0.02 1 1321 110 110 LEU HA H 4.255 0.02 1 1322 110 110 LEU HB2 H 1.604 0.02 2 1323 110 110 LEU HB3 H 1.483 0.02 2 1324 110 110 LEU HG H 1.551 0.02 1 1325 110 110 LEU HD1 H 0.845 0.02 1 1326 110 110 LEU HD2 H 0.787 0.02 1 1327 110 110 LEU C C 177.253 0.3 1 1328 110 110 LEU CA C 54.865 0.3 1 1329 110 110 LEU CB C 42.135 0.3 1 1330 110 110 LEU CG C 27.029 0.3 1 1331 110 110 LEU CD1 C 25.371 0.3 1 1332 110 110 LEU CD2 C 23.511 0.3 1 1333 110 110 LEU N N 121.196 0.3 1 1334 111 111 GLU H H 8.159 0.02 1 1335 111 111 GLU HA H 4.152 0.02 1 1336 111 111 GLU HB2 H 1.892 0.02 1 1337 111 111 GLU HB3 H 1.892 0.02 1 1338 111 111 GLU HG2 H 2.202 0.02 2 1339 111 111 GLU HG3 H 2.126 0.02 2 1340 111 111 GLU C C 176.381 0.3 1 1341 111 111 GLU CA C 56.445 0.3 1 1342 111 111 GLU CB C 30.154 0.3 1 1343 111 111 GLU CG C 36.132 0.3 1 1344 111 111 GLU N N 120.667 0.3 1 1345 112 112 HIS H H 8.277 0.02 1 1346 112 112 HIS HA H 4.548 0.02 1 1347 112 112 HIS HB2 H 3.058 0.02 2 1348 112 112 HIS HB3 H 2.998 0.02 2 1349 112 112 HIS HD2 H 6.984 0.02 1 1350 112 112 HIS CA C 55.732 0.3 1 1351 112 112 HIS CB C 30.137 0.3 1 1352 112 112 HIS CD2 C 119.147 0.3 1 1353 112 112 HIS N N 119.237 0.3 1 stop_ save_ save_15N _Saveframe_category spectral_peak_list _Experiment_label $3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Number_of_spectral_dimensions 3 _Sample_label $NC _Sample_conditions_label $conditions_1 _Text_data_format text _Text_data ; # Number of dimensions 3 #INAME 1 H #INAME 2 N #INAME 3 H 2 7.000 116.689 2.347 3 U 2.137E+003 0.000E+000 - 0 4268 4269 4140 3 7.000 116.689 8.876 4 U 3.138E+003 0.000E+000 - 0 4268 4269 39 #VC 0.17 4268 4269 211 #VC 0.83 4 7.000 116.689 2.496 3 U 1.598E+004 0.000E+000 - 0 4268 4269 4147 5 7.000 116.689 2.133 3 U 1.005E+003 0.000E+000 - 0 4268 4269 4143 6 7.000 116.689 8.138 3 U 1.222E+005 0.000E+000 - 0 4268 4269 4267 7 7.000 116.689 4.128 3 U 2.017E+003 0.000E+000 - 0 4268 4269 4137 9 7.569 112.404 2.385 3 U 1.629E+004 0.000E+000 - 0 4276 4278 3245 10 7.569 112.404 8.256 3 U 4.982E+003 0.000E+000 - 0 4276 4278 121 11 7.569 112.404 6.890 3 U 3.980E+005 0.000E+000 - 0 4276 4278 4277 16 8.366 120.024 1.928 3 U 2.590E+004 0.000E+000 - 0 450 451 3060 18 8.366 120.024 8.045 3 U 1.720E+004 0.000E+000 - 0 450 451 137 19 8.366 120.024 7.471 3 U 1.215E+004 0.000E+000 - 0 450 451 325 20 8.366 120.024 4.186 3 U 2.066E+004 0.000E+000 - 0 450 451 2919 21 8.366 120.024 1.486 3 U 1.843E+004 0.000E+000 - 0 450 451 3024 #VC 0.75 450 451 3410 #VC 0.25 22 8.366 120.024 1.835 9 U 4.000E+002 0.000E+000 - 0 450 451 3436 23 8.366 120.024 1.997 3 U 2.741E+004 0.000E+000 - 0 450 451 2985 24 8.366 120.024 0.860 4 U 1.112E+004 0.000E+000 - 0 450 451 3444 #VC 0.55 450 451 3440 #VC 0.45 25 8.366 120.024 4.112 3 U 2.696E+004 0.000E+000 - 0 450 451 2915 #VC 0.87 450 451 2889 #VC 0.13 27 8.390 121.963 1.957 3 U 8.920E+003 0.000E+000 - 0 679 680 4210 30 8.390 121.963 2.329 4 U 4.415E+003 0.000E+000 - 0 679 680 4220 31 8.390 121.963 2.078 3 U 7.431E+003 0.000E+000 - 0 679 680 2946 35 8.390 121.963 4.391 3 U 6.982E+003 0.000E+000 - 0 679 680 2857 36 6.929 113.779 2.474 3 U 6.283E+003 0.000E+000 - 0 4302 4301 3472 38 6.929 113.779 1.665 3 U 8.643E+002 0.000E+000 - 0 4302 4301 3010 39 6.929 113.779 7.802 3 U 2.916E+005 0.000E+000 - 0 4302 4301 4300 40 6.929 113.779 2.396 3 U 8.431E+003 0.000E+000 - 0 4302 4301 3475 42 6.929 113.779 2.594 3 U 1.352E+003 0.000E+000 - 0 4302 4301 3046 45 8.162 121.396 2.113 3 U 2.388E+004 0.000E+000 - 0 107 108 2939 46 8.162 121.396 1.957 3 U 6.613E+003 0.000E+000 - 0 107 108 4210 47 8.162 121.396 8.640 3 U 4.437E+003 0.000E+000 - 0 107 108 79 48 8.162 121.396 1.046 4 U 2.044E+004 0.000E+000 - 0 107 108 3313 #VC 0.66 107 108 3309 #VC 0.34 49 8.162 121.396 2.078 9 U 4.000E+002 0.000E+000 - 0 107 108 2946 51 8.162 121.396 4.297 3 U 1.241E+004 0.000E+000 - 0 107 108 2849 52 8.162 121.396 4.391 3 U 4.872E+004 0.000E+000 - 0 107 108 2857 54 8.352 121.006 2.626 9 U 4.000E+002 0.000E+000 - 0 0 0 0 55 8.352 121.006 1.845 3 U 8.886E+003 0.000E+000 - 0 115 116 2950 56 8.352 121.006 4.323 3 U 5.681E+004 0.000E+000 - 0 115 116 2861 57 8.352 121.006 1.770 3 U 7.238E+003 0.000E+000 - 0 115 116 3246 58 8.352 121.006 2.726 10 U 4.000E+002 0.000E+000 - 0 0 0 0 59 8.352 121.006 4.589 10 U 4.000E+002 0.000E+000 - 0 0 0 0 61 8.159 120.667 2.202 3 U 7.795E+003 0.000E+000 - 0 123 124 4036 62 8.159 120.667 1.892 3 U 3.991E+004 0.000E+000 - 0 123 124 2968 63 8.159 120.667 1.604 3 U 8.567E+003 0.000E+000 - 0 123 124 2953 64 8.159 120.667 2.126 3 U 5.777E+003 0.000E+000 - 0 123 124 4039 65 8.159 120.667 4.255 4 U 4.249E+004 0.000E+000 - 0 123 124 2864 66 8.159 120.667 7.916 3 U 1.559E+004 0.000E+000 - 0 123 124 111 67 8.159 120.667 1.483 3 U 9.249E+003 0.000E+000 - 0 123 124 4012 68 8.159 120.667 4.152 3 U 2.169E+004 0.000E+000 - 0 123 124 2883 69 8.273 120.604 1.958 3 U 2.941E+004 0.000E+000 - 0 131 132 3278 72 8.273 120.604 2.203 3 U 8.170E+003 0.000E+000 - 0 131 132 3289 74 8.273 120.604 4.289 9 U 4.000E+002 0.000E+000 - 0 131 132 2917 75 8.273 120.604 2.276 3 U 7.738E+003 0.000E+000 - 0 131 132 3286 76 8.273 120.604 8.098 3 U 2.034E+004 0.000E+000 - 0 131 132 67 77 8.273 120.604 2.060 9 U 4.000E+002 0.000E+000 - 0 131 132 2983 79 8.361 120.372 2.033 3 U 1.012E+004 0.000E+000 - 0 139 140 2960 #VC 0.60 139 140 3943 #VC 0.40 84 8.361 120.372 1.666 3 U 2.969E+003 0.000E+000 - 0 139 140 3969 85 8.361 120.372 8.619 3 U 2.972E+004 0.000E+000 - 0 139 140 45 86 8.361 120.372 1.819 3 U 4.493E+004 0.000E+000 - 0 139 140 2961 87 8.361 120.372 7.989 3 U 2.253E+004 0.000E+000 - 0 139 140 147 88 8.361 120.372 1.448 4 U 1.627E+004 0.000E+000 - 0 139 140 3965 #VC 0.55 139 140 3962 #VC 0.45 89 8.361 120.372 4.110 3 U 2.385E+004 0.000E+000 - 0 139 140 2872 90 8.361 120.372 4.194 3 U 3.131E+004 0.000E+000 - 0 139 140 2873 92 8.917 122.167 3.473 3 U 1.102E+004 0.000E+000 - 0 73 74 3047 93 8.917 122.167 4.112 3 U 3.351E+003 0.000E+000 - 0 73 74 2847 95 8.917 122.167 1.939 3 U 1.176E+004 0.000E+000 - 0 73 74 2937 96 8.917 122.167 4.212 3 U 8.692E+003 0.000E+000 - 0 73 74 2895 97 8.917 122.167 9.280 3 U 9.192E+003 0.000E+000 - 0 73 74 205 99 8.917 122.167 3.050 3 U 1.151E+004 0.000E+000 - 0 73 74 3011 100 8.917 122.167 7.222 3 U 1.374E+004 0.000E+000 - 0 73 74 133 #VC 0.75 73 74 4321 #VC 0.25 102 7.770 110.087 4.370 9 U 4.000E+002 0.000E+000 - 0 335 336 2897 103 7.770 110.087 4.290 10 U 4.000E+002 0.000E+000 - 0 335 336 2916 #VC 0.50 335 336 2888 #VC 0.50 104 7.770 110.087 1.187 3 U 1.482E+004 0.000E+000 - 0 335 336 3711 105 7.770 110.087 8.704 3 U 1.407E+004 0.000E+000 - 0 335 336 249 106 7.770 110.087 3.958 3 U 6.781E+003 0.000E+000 - 0 335 336 2982 107 7.770 110.087 8.332 3 U 3.141E+004 0.000E+000 - 0 335 336 209 108 7.770 110.087 4.334 9 U 4.000E+002 0.000E+000 - 0 335 336 2975 110 7.622 113.121 2.840 10 U 4.000E+002 0.000E+000 - 0 0 0 0 112 7.622 113.121 6.914 10 U 4.000E+002 0.000E+000 - 0 0 0 0 113 7.622 113.121 2.760 10 U 4.000E+002 0.000E+000 - 0 0 0 0 115 7.717 121.882 2.352 3 U 6.339E+003 0.000E+000 - 0 97 98 3887 117 7.717 121.882 2.165 3 U 5.873E+003 0.000E+000 - 0 97 98 3890 119 7.717 121.882 2.018 3 U 2.745E+004 0.000E+000 - 0 97 98 2954 120 7.717 121.882 3.523 3 U 3.202E+003 0.000E+000 - 0 97 98 2854 121 7.717 121.882 7.834 3 U 2.073E+004 0.000E+000 - 0 97 98 125 122 7.717 121.882 8.136 3 U 1.032E+004 0.000E+000 - 0 97 98 271 123 7.717 121.882 3.980 4 U 2.552E+004 0.000E+000 - 0 97 98 2943 #VC 0.30 97 98 2865 #VC 0.70 125 8.876 123.933 2.347 3 U 9.113E+003 0.000E+000 - 0 39 40 4140 127 8.876 123.933 2.496 3 U 4.420E+003 0.000E+000 - 0 39 40 4147 128 8.876 123.933 3.654 3 U 4.233E+003 0.000E+000 - 0 39 40 4078 129 8.876 123.933 4.474 3 U 3.881E+003 0.000E+000 - 0 39 40 2835 130 8.876 123.933 2.133 3 U 7.113E+003 0.000E+000 - 0 39 40 4143 131 8.876 123.933 1.384 3 U 1.625E+003 0.000E+000 - 0 39 40 3032 133 8.876 123.933 4.128 3 U 6.283E+003 0.000E+000 - 0 39 40 4137 134 8.876 123.933 2.812 3 U 3.506E+003 0.000E+000 - 0 39 40 4081 135 8.876 123.933 1.180 3 U 1.132E+003 0.000E+000 - 0 39 40 2996 136 7.594 123.326 1.020 3 U 5.448E+003 0.000E+000 - 0 47 48 3123 138 7.594 123.326 1.808 3 U 3.303E+003 0.000E+000 - 0 47 48 2997 139 7.594 123.326 1.388 3 U 4.284E+003 0.000E+000 - 0 47 48 3119 140 7.594 123.326 4.360 9 U 4.000E+002 0.000E+000 - 0 47 48 2908 141 7.594 123.326 1.985 3 U 1.720E+004 0.000E+000 - 0 47 48 3055 142 7.594 123.326 0.656 3 U 5.255E+003 0.000E+000 - 0 47 48 3127 143 7.594 123.326 1.161 3 U 1.411E+004 0.000E+000 - 0 47 48 3019 144 7.594 123.326 4.322 9 U 4.000E+002 0.000E+000 - 0 47 48 2839 145 7.594 123.326 2.152 3 U 2.728E+003 0.000E+000 - 0 47 48 3033 146 9.515 127.007 1.675 3 U 4.795E+003 0.000E+000 - 0 13 14 3637 148 9.515 127.007 4.676 9 U 4.000E+002 0.000E+000 - 0 13 14 2837 150 9.515 127.007 4.717 3 U 2.404E+004 0.000E+000 - 0 13 14 2824 151 9.515 127.007 2.126 4 U 1.607E+003 0.000E+000 - 0 13 14 2926 #VC 0.56 13 14 3784 #VC 0.44 154 9.515 127.007 1.414 4 U 6.886E+003 0.000E+000 - 0 13 14 3645 #VC 0.65 13 14 3652 #VC 0.35 155 9.515 127.007 1.309 3 U 2.208E+003 0.000E+000 - 0 13 14 3655 156 9.515 127.007 1.768 3 U 7.431E+003 0.000E+000 - 0 13 14 2933 #VC 0.60 13 14 2990 #VC 0.40 157 8.478 115.346 1.919 3 U 9.624E+003 0.000E+000 - 0 235 236 3900 159 8.478 115.346 4.328 3 U 1.702E+003 0.000E+000 - 0 235 236 2905 160 8.478 115.346 1.380 3 U 4.920E+003 0.000E+000 - 0 235 236 2989 161 8.478 115.346 3.909 3 U 7.568E+003 0.000E+000 - 0 235 236 2819 #VC 0.70 235 236 2912 #VC 0.30 162 8.478 115.346 3.134 3 U 2.487E+003 0.000E+000 - 0 235 236 3053 163 8.478 115.346 7.618 3 U 6.476E+003 0.000E+000 - 0 235 236 1 164 8.478 115.346 0.703 9 U 4.000E+002 0.000E+000 - 0 0 0 0 165 8.478 115.346 7.834 3 U 5.809E+003 0.000E+000 - 0 235 236 125 167 8.478 115.346 2.898 3 U 4.364E+003 0.000E+000 - 0 235 236 3017 168 8.478 115.346 1.731 3 U 7.568E+003 0.000E+000 - 0 235 236 3025 169 8.352 120.012 1.100 3 U 4.576E+004 0.000E+000 - 0 453 454 2970 170 8.352 120.012 1.338 3 U 1.920E+004 0.000E+000 - 0 453 454 2986 173 8.352 120.012 7.623 3 U 1.573E+004 0.000E+000 - 0 453 454 187 174 8.352 120.012 3.583 4 U 2.086E+004 0.000E+000 - 0 453 454 2914 #VC 0.15 453 454 2920 #VC 0.30 453 454 2887 #VC 0.55 175 8.631 114.127 4.433 3 U 3.095E+004 0.000E+000 - 0 251 252 2886 176 8.631 114.127 3.886 3 U 1.392E+004 0.000E+000 - 0 251 252 2910 177 8.631 114.127 1.837 3 U 9.067E+003 0.000E+000 - 0 251 252 3057 180 8.631 114.127 1.610 3 U 1.126E+004 0.000E+000 - 0 251 252 3021 181 8.631 114.127 2.999 3 U 1.011E+004 0.000E+000 - 0 251 252 2969 182 8.631 114.127 8.973 3 U 8.442E+003 0.000E+000 - 0 251 252 33 183 8.631 114.127 7.890 3 U 1.552E+004 0.000E+000 - 0 251 252 185 193 7.811 118.859 4.217 3 U 1.963E+004 0.000E+000 - 0 191 192 2834 194 7.811 118.859 1.830 3 U 3.966E+004 0.000E+000 - 0 191 192 2931 196 7.811 118.859 2.071 3 U 8.295E+003 0.000E+000 - 0 191 192 3722 197 7.811 118.859 8.631 3 U 4.892E+003 0.000E+000 - 0 191 192 37 198 7.811 118.859 3.035 3 U 2.559E+003 0.000E+000 - 0 191 192 3045 199 7.811 118.859 4.307 3 U 1.975E+004 0.000E+000 - 0 191 192 2888 #VC 0.50 191 192 2975 #VC 0.50 200 7.811 118.859 2.202 3 U 8.181E+003 0.000E+000 - 0 191 192 3719 201 7.811 118.859 2.886 3 U 1.861E+003 0.000E+000 - 0 191 192 3009 202 7.811 118.859 8.332 3 U 2.192E+004 0.000E+000 - 0 191 192 209 203 8.335 118.208 4.687 10 U 4.000E+002 0.000E+000 - 0 0 0 0 205 8.335 118.208 2.638 9 U 4.000E+002 0.000E+000 - 0 0 0 0 206 8.335 118.208 4.592 10 U 4.000E+002 0.000E+000 - 0 0 0 0 208 8.335 118.208 2.838 10 U 4.000E+002 0.000E+000 - 0 0 0 0 209 8.335 118.208 2.727 10 U 4.000E+002 0.000E+000 - 0 0 0 0 211 8.335 118.208 2.763 10 U 4.000E+002 0.000E+000 - 0 0 0 0 212 7.937 117.483 1.338 3 U 4.653E+003 0.000E+000 - 0 207 208 3012 213 7.937 117.483 3.048 3 U 7.602E+003 0.000E+000 - 0 207 208 3044 215 7.937 117.483 7.050 3 U 9.374E+003 0.000E+000 - 0 207 208 4375 216 7.937 117.483 2.838 3 U 1.196E+004 0.000E+000 - 0 207 208 3008 217 7.937 117.483 1.050 3 U 3.487E+003 0.000E+000 - 0 207 208 3048 218 7.937 117.483 4.589 3 U 1.033E+004 0.000E+000 - 0 207 208 2885 219 7.937 117.483 7.509 3 U 1.300E+004 0.000E+000 - 0 207 208 195 221 7.937 117.483 4.086 3 U 1.033E+004 0.000E+000 - 0 207 208 2896 223 7.937 117.483 7.782 3 U 1.486E+004 0.000E+000 - 0 207 208 183 225 8.592 116.695 4.638 3 U 6.564E+003 0.000E+000 - 0 215 216 2884 226 8.592 116.695 5.418 3 U 2.086E+004 0.000E+000 - 0 215 216 2900 228 8.592 116.695 8.016 3 U 1.605E+003 0.000E+000 - 0 215 216 163 229 8.592 116.695 3.036 3 U 3.977E+003 0.000E+000 - 0 215 216 3050 230 8.592 116.695 3.198 3 U 2.583E+003 0.000E+000 - 0 215 216 3043 231 8.592 116.695 2.866 9 U 4.000E+002 0.000E+000 - 0 215 216 3014 232 8.592 116.695 2.846 9 U 4.000E+002 0.000E+000 - 0 215 216 3007 233 8.592 116.695 6.839 3 U 6.195E+003 0.000E+000 - 0 215 216 4323 234 8.680 116.512 0.943 3 U 6.894E+003 0.000E+000 - 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7.258 3 U 8.397E+003 0.000E+000 - 0 213 214 231 547 8.718 116.901 3.570 3 U 2.833E+003 0.000E+000 - 0 213 214 3051 548 8.718 116.901 3.721 3 U 9.624E+003 0.000E+000 - 0 213 214 2899 549 8.718 116.901 7.902 3 U 6.902E+003 0.000E+000 - 0 213 214 201 550 7.989 120.225 8.361 3 U 3.318E+004 0.000E+000 - 0 147 148 139 551 7.989 120.225 1.443 3 U 1.461E+004 0.000E+000 - 0 147 148 3990 553 7.989 120.225 1.800 4 U 4.435E+004 0.000E+000 - 0 147 148 2961 #VC 0.20 147 148 2948 #VC 0.40 147 148 3982 #VC 0.40 557 7.989 120.225 1.665 4 U 7.136E+003 0.000E+000 - 0 147 148 3997 558 7.989 120.225 1.360 3 U 8.795E+003 0.000E+000 - 0 147 148 3993 560 7.989 120.225 4.205 4 U 4.769E+004 0.000E+000 - 0 147 148 2873 #VC 0.50 147 148 2859 #VC 0.50 563 7.503 120.054 1.519 3 U 1.041E+004 0.000E+000 - 0 155 156 2963 564 7.503 120.054 6.816 3 U 3.323E+003 0.000E+000 - 0 155 156 4383 565 7.503 120.054 3.185 3 U 8.408E+003 0.000E+000 - 0 155 156 3013 #VC 0.50 155 156 2876 #VC 0.50 568 7.503 120.054 4.898 3 U 5.415E+003 0.000E+000 - 0 155 156 2898 569 7.503 120.054 8.888 3 U 1.020E+004 0.000E+000 - 0 155 156 211 570 7.503 120.054 7.047 3 U 1.980E+004 0.000E+000 - 0 155 156 219 573 7.503 120.054 3.505 3 U 4.659E+003 0.000E+000 - 0 155 156 3049 576 8.016 119.840 8.592 3 U 4.437E+003 0.000E+000 - 0 163 164 215 577 8.016 119.840 4.563 3 U 3.949E+004 0.000E+000 - 0 163 164 2879 578 8.016 119.840 5.418 3 U 7.408E+003 0.000E+000 - 0 163 164 2900 580 8.016 119.840 2.039 3 U 7.522E+003 0.000E+000 - 0 163 164 3611 581 8.016 119.840 3.036 3 U 5.464E+003 0.000E+000 - 0 163 164 3050 582 8.016 119.840 2.866 3 U 8.692E+003 0.000E+000 - 0 163 164 3014 583 8.016 119.840 2.117 3 U 1.027E+004 0.000E+000 - 0 163 164 2965 584 8.016 119.840 6.992 3 U 8.783E+003 0.000E+000 - 0 163 164 4325 585 8.277 119.237 4.548 3 U 2.230E+003 0.000E+000 - 0 179 180 2852 586 8.277 119.237 3.058 3 U 2.768E+003 0.000E+000 - 0 179 180 2942 587 8.277 119.237 1.892 3 U 1.533E+003 0.000E+000 - 0 179 180 2968 589 8.277 119.237 2.998 3 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2.690 3 U 5.769E+003 0.000E+000 - 0 4290 4292 3324 619 7.717 111.787 4.536 3 U 7.556E+003 0.000E+000 - 0 4290 4292 2850 620 7.717 111.787 2.780 3 U 6.637E+003 0.000E+000 - 0 4290 4292 2940 623 7.717 111.787 7.013 3 U 1.134E+005 0.000E+000 - 0 4290 4292 4291 624 8.221 121.591 4.644 3 U 6.725E+003 0.000E+000 - 0 103 104 2918 625 8.221 121.591 3.230 3 U 4.943E+003 0.000E+000 - 0 103 104 2984 626 8.221 121.591 1.782 3 U 3.636E+003 0.000E+000 - 0 103 104 2945 627 8.221 121.591 4.002 3 U 1.348E+004 0.000E+000 - 0 103 104 2856 629 8.221 121.591 3.119 3 U 8.636E+003 0.000E+000 - 0 103 104 3235 630 8.221 121.591 7.878 3 U 6.717E+003 0.000E+000 - 0 103 104 167 631 7.916 121.196 8.159 3 U 2.307E+004 0.000E+000 - 0 111 112 123 632 7.916 121.196 0.845 3 U 5.415E+003 0.000E+000 - 0 111 112 4024 633 7.916 121.196 1.590 3 U 3.686E+004 0.000E+000 - 0 111 112 2953 #VC 0.55 111 112 4020 #VC 0.45 636 7.916 121.196 1.810 3 U 1.085E+004 0.000E+000 - 0 111 112 2948 #VC 0.50 111 112 3982 #VC 0.50 637 7.916 121.196 4.236 4 U 4.242E+004 0.000E+000 - 0 111 112 2864 #VC 0.50 111 112 2859 #VC 0.50 639 7.916 121.196 1.483 3 U 1.641E+004 0.000E+000 - 0 111 112 4012 640 7.916 121.196 0.787 3 U 4.966E+003 0.000E+000 - 0 111 112 4028 642 8.956 120.611 1.967 3 U 1.228E+004 0.000E+000 - 0 127 128 2944 643 8.956 120.611 2.953 3 U 4.068E+003 0.000E+00