data_36299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SPA-2 SHD ; _BMRB_accession_number 36299 _BMRB_flat_file_name bmr36299.str _Entry_type original _Submission_date 2019-11-12 _Accession_date 2019-04-15 _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 Fan J. S. . 2 Wong J. Y. . 3 Zheng P. . . 4 Yang D. . . 5 Jedd G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 657 "13C chemical shifts" 458 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-05 original BMRB . stop_ _Original_release_date 2020-04-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Spitzenkorper assembly mechanisms reveal conserved features of fungal and metazoan polarity scaffolds ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fan J. S. . 2 Wong J. Y. . 3 Zheng P. . . 4 Yang D. . . 5 Jedd G. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Spa2-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 17781.943 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 155 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MGENQELVLSDHYISLKRYL SATSRDGNPKPPPNKARDKL QRLTEVQFLELSTDVYDELK RREQVARRGPNAPPETAPPD FLLPQDNFHPKRNQARQKLS SLGPPRFRDLATDVFCELER RYPNFANLEMPLNAS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 LEU 15 VAL 16 PRO 17 ARG 18 GLY 19 SER 20 HIS 21 MET 22 GLY 23 GLU 24 ASN 25 GLN 26 GLU 27 LEU 28 VAL 29 LEU 30 SER 31 ASP 32 HIS 33 TYR 34 ILE 35 SER 36 LEU 37 LYS 38 ARG 39 TYR 40 LEU 41 SER 42 ALA 43 THR 44 SER 45 ARG 46 ASP 47 GLY 48 ASN 49 PRO 50 LYS 51 PRO 52 PRO 53 PRO 54 ASN 55 LYS 56 ALA 57 ARG 58 ASP 59 LYS 60 LEU 61 GLN 62 ARG 63 LEU 64 THR 65 GLU 66 VAL 67 GLN 68 PHE 69 LEU 70 GLU 71 LEU 72 SER 73 THR 74 ASP 75 VAL 76 TYR 77 ASP 78 GLU 79 LEU 80 LYS 81 ARG 82 ARG 83 GLU 84 GLN 85 VAL 86 ALA 87 ARG 88 ARG 89 GLY 90 PRO 91 ASN 92 ALA 93 PRO 94 PRO 95 GLU 96 THR 97 ALA 98 PRO 99 PRO 100 ASP 101 PHE 102 LEU 103 LEU 104 PRO 105 GLN 106 ASP 107 ASN 108 PHE 109 HIS 110 PRO 111 LYS 112 ARG 113 ASN 114 GLN 115 ALA 116 ARG 117 GLN 118 LYS 119 LEU 120 SER 121 SER 122 LEU 123 GLY 124 PRO 125 PRO 126 ARG 127 PHE 128 ARG 129 ASP 130 LEU 131 ALA 132 THR 133 ASP 134 VAL 135 PHE 136 CYS 137 GLU 138 LEU 139 GLU 140 ARG 141 ARG 142 TYR 143 PRO 144 ASN 145 PHE 146 ALA 147 ASN 148 LEU 149 GLU 150 MET 151 PRO 152 LEU 153 ASN 154 ALA 155 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Neurospora crassa' 5141 Eukaryota Fungi Neurospora crassa 'spa2, NCU03115' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM [U-13C; U-15N] SHD, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM '[U-13C; U-15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'disodium hydrogen phosphate' 10 mM 'natural abundance' 'sodium dihydrogen phospahte' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details '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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_4D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D NOESY' _Sample_label $sample_1 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' 10 0.1 mM pH 6.5 0.05 pH pressure 1 0.01 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.1013291188 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '4D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 21 MET HA H 4.404 0.00 1 2 1 21 MET CA C 55.818 0.00 1 3 2 22 GLY H H 8.363 0.01 1 4 2 22 GLY HA2 H 3.929 0.00 2 5 2 22 GLY CA C 45.402 0.03 1 6 2 22 GLY N N 109.765 0.03 1 7 3 23 GLU H H 8.310 0.00 1 8 3 23 GLU HA H 4.253 0.00 1 9 3 23 GLU HB2 H 1.999 0.00 2 10 3 23 GLU HB3 H 1.940 0.01 2 11 3 23 GLU HG2 H 2.220 0.00 2 12 3 23 GLU C C 181.433 0.00 1 13 3 23 GLU CA C 56.927 0.01 1 14 3 23 GLU CB C 30.380 0.03 1 15 3 23 GLU CG C 36.362 0.02 1 16 3 23 GLU N N 120.589 0.02 1 17 4 24 ASN H H 8.506 0.00 1 18 4 24 ASN HA H 4.630 0.00 1 19 4 24 ASN HB2 H 2.825 0.01 2 20 4 24 ASN HD21 H 6.976 0.00 2 21 4 24 ASN HD22 H 7.623 0.00 2 22 4 24 ASN C C 174.061 0.00 1 23 4 24 ASN CA C 53.842 0.01 1 24 4 24 ASN CB C 38.586 0.02 1 25 4 24 ASN N N 119.498 0.02 1 26 4 24 ASN ND2 N 112.602 0.00 1 27 5 25 GLN H H 8.579 0.00 1 28 5 25 GLN HA H 4.051 0.01 1 29 5 25 GLN HB3 H 2.071 0.00 2 30 5 25 GLN HG3 H 2.337 0.00 1 31 5 25 GLN HE21 H 6.736 0.00 2 32 5 25 GLN HE22 H 7.330 0.00 2 33 5 25 GLN C C 176.725 0.00 1 34 5 25 GLN CA C 58.563 0.06 1 35 5 25 GLN CB C 28.369 0.07 1 36 5 25 GLN CG C 33.886 0.02 1 37 5 25 GLN N N 121.824 0.02 1 38 5 25 GLN NE2 N 110.791 0.00 1 39 6 26 GLU H H 8.309 0.00 1 40 6 26 GLU HA H 3.620 0.01 1 41 6 26 GLU HB3 H 1.989 0.00 2 42 6 26 GLU HG2 H 2.131 0.01 2 43 6 26 GLU C C 180.280 0.00 1 44 6 26 GLU CA C 59.828 0.03 1 45 6 26 GLU CB C 29.539 0.02 1 46 6 26 GLU CG C 36.969 0.03 1 47 6 26 GLU N N 119.228 0.04 1 48 7 27 LEU H H 7.583 0.00 1 49 7 27 LEU HA H 3.915 0.01 1 50 7 27 LEU HB2 H 1.531 0.01 2 51 7 27 LEU HB3 H 1.645 0.02 2 52 7 27 LEU HG H 1.543 0.01 1 53 7 27 LEU HD1 H 0.766 0.01 2 54 7 27 LEU HD2 H 0.834 0.01 2 55 7 27 LEU CA C 57.679 0.03 1 56 7 27 LEU CB C 41.463 0.04 1 57 7 27 LEU CG C 27.018 0.03 1 58 7 27 LEU CD1 C 23.822 0.12 2 59 7 27 LEU CD2 C 24.826 0.08 2 60 7 27 LEU N N 119.068 0.01 1 61 8 28 VAL H H 7.410 0.00 1 62 8 28 VAL HA H 3.522 0.01 1 63 8 28 VAL HB H 1.861 0.00 1 64 8 28 VAL HG1 H 0.578 0.01 2 65 8 28 VAL HG2 H 0.862 0.00 2 66 8 28 VAL CA C 65.495 0.06 1 67 8 28 VAL CB C 31.710 0.04 1 68 8 28 VAL CG1 C 21.013 0.07 2 69 8 28 VAL CG2 C 21.940 0.09 2 70 8 28 VAL N N 120.313 0.04 1 71 9 29 LEU H H 7.754 0.01 1 72 9 29 LEU HA H 3.455 0.01 1 73 9 29 LEU HB2 H 1.375 0.00 2 74 9 29 LEU HB3 H 1.589 0.00 2 75 9 29 LEU HG H 1.555 0.00 1 76 9 29 LEU HD1 H 0.884 0.01 2 77 9 29 LEU HD2 H 0.799 0.01 2 78 9 29 LEU CA C 57.116 0.04 1 79 9 29 LEU CB C 41.137 0.04 1 80 9 29 LEU CG C 27.023 0.02 1 81 9 29 LEU CD1 C 23.425 0.14 2 82 9 29 LEU CD2 C 26.712 0.07 2 83 9 29 LEU N N 117.521 0.02 1 84 10 30 SER H H 7.899 0.00 1 85 10 30 SER HA H 2.932 0.01 1 86 10 30 SER HB2 H 3.520 0.01 2 87 10 30 SER HB3 H 3.396 0.00 2 88 10 30 SER CA C 61.588 0.07 1 89 10 30 SER CB C 62.192 0.02 1 90 10 30 SER N N 115.302 0.02 1 91 11 31 ASP H H 7.009 0.00 1 92 11 31 ASP HA H 4.491 0.00 1 93 11 31 ASP HB2 H 2.720 0.00 2 94 11 31 ASP HB3 H 2.627 0.01 2 95 11 31 ASP C C 176.234 0.00 1 96 11 31 ASP CA C 57.117 0.01 1 97 11 31 ASP CB C 40.442 0.02 1 98 11 31 ASP N N 122.764 0.01 1 99 12 32 HIS H H 7.664 0.00 1 100 12 32 HIS HA H 4.295 0.01 1 101 12 32 HIS HB2 H 3.050 0.01 2 102 12 32 HIS HB3 H 3.401 0.00 2 103 12 32 HIS HD2 H 5.031 0.00 1 104 12 32 HIS HE1 H 7.463 0.00 1 105 12 32 HIS CA C 58.083 0.02 1 106 12 32 HIS CB C 30.835 0.05 1 107 12 32 HIS CD2 C 114.898 0.02 1 108 12 32 HIS CE1 C 137.449 0.03 1 109 12 32 HIS N N 121.405 0.04 1 110 13 33 TYR H H 8.605 0.00 1 111 13 33 TYR HA H 3.978 0.00 1 112 13 33 TYR HB2 H 2.941 0.00 2 113 13 33 TYR HD1 H 6.874 0.01 3 114 13 33 TYR HE1 H 6.559 0.00 3 115 13 33 TYR CA C 63.246 0.05 1 116 13 33 TYR CB C 38.873 0.01 1 117 13 33 TYR CD1 C 132.212 0.06 1 118 13 33 TYR CE1 C 119.893 0.04 1 119 13 33 TYR N N 118.751 0.02 1 120 14 34 ILE H H 8.335 0.00 1 121 14 34 ILE HA H 3.668 0.01 1 122 14 34 ILE HB H 2.082 0.00 1 123 14 34 ILE HG12 H 1.718 0.00 2 124 14 34 ILE HG13 H 1.502 0.01 2 125 14 34 ILE HG2 H 0.997 0.00 1 126 14 34 ILE HD1 H 0.882 0.01 1 127 14 34 ILE CA C 63.873 0.01 1 128 14 34 ILE CB C 37.641 0.01 1 129 14 34 ILE CG1 C 28.673 0.02 1 130 14 34 ILE CG2 C 17.795 0.07 1 131 14 34 ILE CD1 C 12.057 0.09 1 132 14 34 ILE N N 118.867 0.03 1 133 15 35 SER H H 8.131 0.00 1 134 15 35 SER HA H 4.265 0.01 1 135 15 35 SER HB2 H 4.282 0.01 2 136 15 35 SER HB3 H 3.917 0.01 2 137 15 35 SER CA C 63.475 0.03 1 138 15 35 SER CB C 63.027 0.05 1 139 15 35 SER N N 116.057 0.02 1 140 16 36 LEU H H 8.740 0.00 1 141 16 36 LEU HA H 4.013 0.00 1 142 16 36 LEU HB2 H 1.230 0.00 2 143 16 36 LEU HB3 H 2.204 0.00 2 144 16 36 LEU HG H 1.916 0.00 1 145 16 36 LEU HD1 H 0.907 0.02 2 146 16 36 LEU HD2 H 1.042 0.01 2 147 16 36 LEU CA C 58.490 0.07 1 148 16 36 LEU CB C 42.915 0.02 1 149 16 36 LEU CG C 27.648 0.00 1 150 16 36 LEU CD1 C 23.885 0.03 2 151 16 36 LEU CD2 C 26.058 0.07 2 152 16 36 LEU N N 123.601 0.01 1 153 17 37 LYS H H 8.864 0.00 1 154 17 37 LYS HA H 3.072 0.00 1 155 17 37 LYS HB2 H 1.907 0.00 2 156 17 37 LYS HB3 H 1.592 0.01 2 157 17 37 LYS HG3 H 1.310 0.00 2 158 17 37 LYS CA C 60.573 0.02 1 159 17 37 LYS CB C 32.968 0.04 1 160 17 37 LYS CG C 25.713 0.00 1 161 17 37 LYS N N 121.134 0.03 1 162 18 38 ARG H H 8.174 0.00 1 163 18 38 ARG HA H 3.932 0.01 1 164 18 38 ARG HB3 H 1.948 0.01 2 165 18 38 ARG HG2 H 1.645 0.01 2 166 18 38 ARG HG3 H 1.841 0.00 2 167 18 38 ARG HD2 H 3.206 0.00 2 168 18 38 ARG CA C 59.652 0.05 1 169 18 38 ARG CB C 30.338 0.00 1 170 18 38 ARG CG C 27.467 0.10 1 171 18 38 ARG CD C 43.617 0.03 1 172 18 38 ARG N N 118.996 0.03 1 173 19 39 TYR H H 7.732 0.01 1 174 19 39 TYR HA H 4.426 0.01 1 175 19 39 TYR HB2 H 2.910 0.00 2 176 19 39 TYR HB3 H 3.371 0.00 2 177 19 39 TYR HD1 H 6.928 0.01 3 178 19 39 TYR HE1 H 6.584 0.00 3 179 19 39 TYR CA C 60.184 0.03 1 180 19 39 TYR CB C 39.531 0.03 1 181 19 39 TYR CD1 C 133.425 0.08 1 182 19 39 TYR CE1 C 117.740 0.03 1 183 19 39 TYR N N 121.544 0.02 1 184 20 40 LEU H H 8.954 0.00 1 185 20 40 LEU HA H 3.382 0.00 1 186 20 40 LEU HB2 H 1.089 0.01 2 187 20 40 LEU HB3 H 1.358 0.01 2 188 20 40 LEU HG H 1.680 0.01 1 189 20 40 LEU HD1 H 0.601 0.01 2 190 20 40 LEU HD2 H 0.317 0.01 2 191 20 40 LEU CA C 56.927 0.02 1 192 20 40 LEU CB C 40.979 0.05 1 193 20 40 LEU CG C 27.079 0.02 1 194 20 40 LEU CD1 C 22.803 0.11 1 195 20 40 LEU CD2 C 25.569 0.06 1 196 20 40 LEU N N 120.319 0.02 1 197 21 41 SER H H 7.887 0.00 1 198 21 41 SER HA H 3.871 0.00 1 199 21 41 SER HB2 H 3.861 0.01 2 200 21 41 SER CA C 61.438 0.08 1 201 21 41 SER CB C 63.023 0.03 1 202 21 41 SER N N 113.779 0.02 1 203 22 42 ALA H H 7.754 0.01 1 204 22 42 ALA HA H 4.194 0.00 1 205 22 42 ALA HB H 1.462 0.00 1 206 22 42 ALA CA C 54.145 0.01 1 207 22 42 ALA CB C 18.867 0.05 1 208 22 42 ALA N N 122.833 0.04 1 209 23 43 THR H H 7.261 0.00 1 210 23 43 THR HA H 4.313 0.00 1 211 23 43 THR HB H 4.272 0.00 1 212 23 43 THR HG2 H 1.042 0.00 1 213 23 43 THR CA C 61.007 0.03 1 214 23 43 THR CB C 70.032 0.00 1 215 23 43 THR CG2 C 21.545 0.08 1 216 23 43 THR N N 105.671 0.03 1 217 24 44 SER H H 7.338 0.00 1 218 24 44 SER HA H 4.399 0.00 1 219 24 44 SER HB2 H 3.822 0.01 2 220 24 44 SER CA C 57.992 0.00 1 221 24 44 SER CB C 64.245 0.01 1 222 24 44 SER N N 117.303 0.01 1 223 25 45 ARG HA H 4.238 0.00 1 224 25 45 ARG HB3 H 1.821 0.00 2 225 25 45 ARG HG3 H 1.655 0.00 2 226 25 45 ARG CA C 57.354 0.00 1 227 25 45 ARG CB C 30.225 0.00 1 228 25 45 ARG CG C 27.136 0.00 1 229 26 46 ASP H H 8.012 0.00 1 230 26 46 ASP HA H 4.609 0.01 1 231 26 46 ASP HB2 H 2.590 0.00 2 232 26 46 ASP HB3 H 2.775 0.00 2 233 26 46 ASP C C 177.467 0.00 1 234 26 46 ASP CA C 53.656 0.02 1 235 26 46 ASP CB C 41.249 0.03 1 236 26 46 ASP N N 117.765 0.02 1 237 27 47 GLY H H 7.938 0.00 1 238 27 47 GLY HA2 H 3.825 0.01 2 239 27 47 GLY HA3 H 4.018 0.00 2 240 27 47 GLY CA C 45.442 0.04 1 241 27 47 GLY N N 108.732 0.03 1 242 28 48 ASN H H 8.066 0.01 1 243 28 48 ASN HA H 4.940 0.01 1 244 28 48 ASN HB2 H 2.656 0.00 2 245 28 48 ASN HB3 H 2.955 0.00 2 246 28 48 ASN HD21 H 6.857 0.00 2 247 28 48 ASN HD22 H 7.660 0.00 2 248 28 48 ASN C C 174.567 0.00 1 249 28 48 ASN CA C 50.789 0.06 1 250 28 48 ASN CB C 39.134 0.01 1 251 28 48 ASN N N 119.688 0.06 1 252 28 48 ASN ND2 N 112.716 0.02 1 253 29 49 PRO HA H 4.166 0.00 1 254 29 49 PRO HB3 H 2.012 0.00 2 255 29 49 PRO HG2 H 1.937 0.00 2 256 29 49 PRO HD3 H 3.851 0.00 2 257 29 49 PRO CA C 63.372 0.00 1 258 29 49 PRO CB C 32.486 0.00 1 259 29 49 PRO CG C 26.974 0.00 1 260 29 49 PRO CD C 50.553 0.00 1 261 30 50 LYS H H 7.975 0.00 1 262 30 50 LYS HA H 4.505 0.00 1 263 30 50 LYS HB2 H 1.767 0.00 2 264 30 50 LYS HG2 H 1.530 0.00 2 265 30 50 LYS HD3 H 1.732 0.00 2 266 30 50 LYS CA C 54.118 0.00 1 267 30 50 LYS CB C 32.546 0.00 1 268 30 50 LYS CG C 25.103 0.00 1 269 30 50 LYS CD C 29.291 0.00 1 270 30 50 LYS N N 120.999 0.01 1 271 34 54 ASN C C 174.489 0.00 1 272 34 54 ASN CB C 38.773 0.00 1 273 35 55 LYS HA H 4.255 0.00 1 274 35 55 LYS HB3 H 1.787 0.00 2 275 35 55 LYS HG3 H 1.405 0.00 2 276 35 55 LYS CA C 56.578 0.00 1 277 35 55 LYS CB C 32.929 0.00 1 278 35 55 LYS CG C 24.698 0.00 1 279 36 56 ALA H H 8.272 0.00 1 280 36 56 ALA HA H 4.214 0.00 1 281 36 56 ALA HB H 1.372 0.00 1 282 36 56 ALA CA C 53.170 0.04 1 283 36 56 ALA CB C 18.873 0.07 1 284 36 56 ALA N N 124.866 0.02 1 285 37 57 ARG H H 8.305 0.00 1 286 37 57 ARG HA H 4.319 0.01 1 287 37 57 ARG HB2 H 1.796 0.00 2 288 37 57 ARG HB3 H 1.873 0.00 2 289 37 57 ARG HG2 H 1.644 0.00 2 290 37 57 ARG CA C 56.537 0.02 1 291 37 57 ARG CB C 30.325 0.04 1 292 37 57 ARG CG C 27.443 0.04 1 293 37 57 ARG N N 120.983 0.02 1 294 38 58 ASP H H 8.174 0.00 1 295 38 58 ASP HA H 4.504 0.01 1 296 38 58 ASP HB2 H 2.697 0.00 2 297 38 58 ASP HB3 H 2.513 0.00 2 298 38 58 ASP C C 176.953 0.00 1 299 38 58 ASP CA C 55.064 0.07 1 300 38 58 ASP CB C 40.870 0.01 1 301 38 58 ASP N N 120.526 0.03 1 302 39 59 LYS H H 7.961 0.00 1 303 39 59 LYS HA H 4.007 0.02 1 304 39 59 LYS HB2 H 1.805 0.00 2 305 39 59 LYS HG3 H 1.427 0.01 2 306 39 59 LYS HD2 H 1.629 0.00 2 307 39 59 LYS CA C 58.869 0.04 1 308 39 59 LYS CB C 32.611 0.04 1 309 39 59 LYS CG C 25.017 0.02 1 310 39 59 LYS CD C 29.008 0.04 1 311 39 59 LYS N N 119.217 0.05 1 312 40 60 LEU H H 8.278 0.00 1 313 40 60 LEU HA H 4.224 0.01 1 314 40 60 LEU HB2 H 1.482 0.00 2 315 40 60 LEU HB3 H 1.673 0.00 2 316 40 60 LEU HG H 1.739 0.00 1 317 40 60 LEU HD1 H 0.823 0.01 2 318 40 60 LEU HD2 H 0.922 0.00 2 319 40 60 LEU CA C 56.023 0.06 1 320 40 60 LEU CB C 41.554 0.07 1 321 40 60 LEU CG C 27.194 0.00 1 322 40 60 LEU CD1 C 22.854 0.03 2 323 40 60 LEU CD2 C 26.590 0.07 2 324 40 60 LEU N N 117.932 0.05 1 325 41 61 GLN H H 7.554 0.00 1 326 41 61 GLN HA H 4.074 0.01 1 327 41 61 GLN HB3 H 1.944 0.00 1 328 41 61 GLN HG2 H 2.411 0.00 1 329 41 61 GLN HE21 H 6.758 0.00 2 330 41 61 GLN HE22 H 7.315 0.00 2 331 41 61 GLN C C 177.066 0.00 1 332 41 61 GLN CA C 58.371 0.03 1 333 41 61 GLN CB C 27.994 0.05 1 334 41 61 GLN CG C 33.561 0.04 1 335 41 61 GLN N N 117.019 0.02 1 336 41 61 GLN NE2 N 110.023 0.00 1 337 42 62 ARG H H 7.427 0.00 1 338 42 62 ARG HA H 4.189 0.01 1 339 42 62 ARG HB2 H 1.930 0.01 2 340 42 62 ARG HB3 H 1.723 0.01 2 341 42 62 ARG HG2 H 1.608 0.01 2 342 42 62 ARG HD2 H 3.124 0.00 2 343 42 62 ARG CA C 56.048 0.11 1 344 42 62 ARG CB C 30.205 0.05 1 345 42 62 ARG CG C 27.376 0.02 1 346 42 62 ARG CD C 43.310 0.00 1 347 42 62 ARG N N 113.499 0.02 1 348 43 63 LEU H H 7.105 0.00 1 349 43 63 LEU HA H 4.415 0.01 1 350 43 63 LEU HB2 H 1.893 0.01 2 351 43 63 LEU HB3 H 1.650 0.01 2 352 43 63 LEU HG H 1.899 0.00 1 353 43 63 LEU HD1 H 0.830 0.00 2 354 43 63 LEU HD2 H 1.033 0.01 2 355 43 63 LEU CA C 55.513 0.04 1 356 43 63 LEU CB C 41.781 0.06 1 357 43 63 LEU CG C 27.610 0.00 1 358 43 63 LEU CD1 C 22.615 0.11 2 359 43 63 LEU CD2 C 26.964 0.05 2 360 43 63 LEU N N 119.718 0.02 1 361 44 64 THR H H 8.839 0.01 1 362 44 64 THR HA H 4.373 0.00 1 363 44 64 THR HB H 4.803 0.00 1 364 44 64 THR HG2 H 1.360 0.01 1 365 44 64 THR CA C 61.316 0.02 1 366 44 64 THR CB C 70.708 0.01 1 367 44 64 THR CG2 C 21.600 0.07 1 368 44 64 THR N N 114.654 0.03 1 369 45 65 GLU H H 9.030 0.00 1 370 45 65 GLU HA H 4.092 0.00 1 371 45 65 GLU HB3 H 2.189 0.00 2 372 45 65 GLU HG3 H 2.413 0.00 2 373 45 65 GLU C C 181.073 0.00 1 374 45 65 GLU CA C 60.916 0.07 1 375 45 65 GLU CB C 29.399 0.00 1 376 45 65 GLU CG C 36.730 0.06 1 377 45 65 GLU N N 120.575 0.02 1 378 46 66 VAL H H 8.092 0.00 1 379 46 66 VAL HA H 3.820 0.01 1 380 46 66 VAL HB H 1.917 0.00 1 381 46 66 VAL HG1 H 0.905 0.00 2 382 46 66 VAL HG2 H 1.053 0.00 2 383 46 66 VAL CA C 66.186 0.03 1 384 46 66 VAL CB C 32.050 0.01 1 385 46 66 VAL CG1 C 21.013 0.10 2 386 46 66 VAL CG2 C 22.784 0.12 2 387 46 66 VAL N N 117.912 0.04 1 388 47 67 GLN H H 7.465 0.00 1 389 47 67 GLN HA H 3.986 0.01 1 390 47 67 GLN HB2 H 1.915 0.00 2 391 47 67 GLN HB3 H 2.311 0.00 2 392 47 67 GLN HG3 H 2.457 0.01 1 393 47 67 GLN HE21 H 6.758 0.00 2 394 47 67 GLN HE22 H 7.458 0.00 2 395 47 67 GLN C C 177.196 0.00 1 396 47 67 GLN CA C 58.471 0.07 1 397 47 67 GLN CB C 29.685 0.01 1 398 47 67 GLN CG C 34.407 0.04 1 399 47 67 GLN N N 118.938 0.04 1 400 47 67 GLN NE2 N 110.699 0.04 1 401 48 68 PHE H H 9.193 0.01 1 402 48 68 PHE HA H 4.206 0.01 1 403 48 68 PHE HB3 H 3.043 0.00 2 404 48 68 PHE HD1 H 7.295 0.01 3 405 48 68 PHE HE1 H 7.245 0.00 3 406 48 68 PHE CA C 61.995 0.02 1 407 48 68 PHE CB C 38.919 0.04 1 408 48 68 PHE CD1 C 131.296 0.05 1 409 48 68 PHE CE1 C 130.531 0.03 1 410 48 68 PHE N N 120.557 0.03 1 411 49 69 LEU H H 8.204 0.00 1 412 49 69 LEU HA H 3.951 0.00 1 413 49 69 LEU HB2 H 2.005 0.00 2 414 49 69 LEU HB3 H 1.817 0.00 2 415 49 69 LEU HG H 1.593 0.01 1 416 49 69 LEU HD1 H 0.879 0.01 2 417 49 69 LEU HD2 H 0.938 0.01 2 418 49 69 LEU CA C 58.587 0.04 1 419 49 69 LEU CB C 41.425 0.02 1 420 49 69 LEU CG C 27.604 0.04 1 421 49 69 LEU CD1 C 23.597 0.11 2 422 49 69 LEU CD2 C 25.762 0.06 2 423 49 69 LEU N N 120.707 0.03 1 424 50 70 GLU H H 8.031 0.01 1 425 50 70 GLU HA H 3.695 0.01 1 426 50 70 GLU HB2 H 1.623 0.01 2 427 50 70 GLU HB3 H 2.015 0.00 2 428 50 70 GLU HG2 H 2.664 0.00 2 429 50 70 GLU HG3 H 1.920 0.00 2 430 50 70 GLU C C 180.083 0.00 1 431 50 70 GLU CA C 60.514 0.04 1 432 50 70 GLU CB C 29.218 0.02 1 433 50 70 GLU CG C 37.381 0.02 1 434 50 70 GLU N N 120.750 0.04 1 435 51 71 LEU H H 7.403 0.00 1 436 51 71 LEU HA H 4.066 0.02 1 437 51 71 LEU HB2 H 1.675 0.01 2 438 51 71 LEU HB3 H 1.525 0.02 2 439 51 71 LEU HG H 1.356 0.01 1 440 51 71 LEU HD1 H 0.917 0.01 2 441 51 71 LEU HD2 H 0.889 0.00 2 442 51 71 LEU CA C 58.290 0.08 1 443 51 71 LEU CB C 41.445 0.03 1 444 51 71 LEU CG C 27.325 0.02 1 445 51 71 LEU CD1 C 22.982 0.07 1 446 51 71 LEU CD2 C 27.763 0.05 1 447 51 71 LEU N N 119.735 0.02 1 448 52 72 SER H H 8.538 0.00 1 449 52 72 SER HA H 3.632 0.01 1 450 52 72 SER HB2 H 2.915 0.00 2 451 52 72 SER HB3 H 3.748 0.01 2 452 52 72 SER CA C 62.437 0.05 1 453 52 72 SER CB C 63.000 0.04 1 454 52 72 SER N N 112.138 0.03 1 455 53 73 THR H H 7.981 0.00 1 456 53 73 THR HA H 3.453 0.01 1 457 53 73 THR HB H 4.203 0.00 1 458 53 73 THR HG2 H 1.312 0.00 1 459 53 73 THR CA C 67.309 0.09 1 460 53 73 THR CB C 69.044 0.01 1 461 53 73 THR CG2 C 20.735 0.08 1 462 53 73 THR N N 114.074 0.03 1 463 54 74 ASP H H 8.238 0.00 1 464 54 74 ASP HA H 4.113 0.01 1 465 54 74 ASP HB2 H 2.934 0.01 2 466 54 74 ASP HB3 H 2.445 0.00 2 467 54 74 ASP C C 175.418 0.00 1 468 54 74 ASP CA C 58.396 0.05 1 469 54 74 ASP CB C 39.902 0.03 1 470 54 74 ASP N N 124.203 0.02 1 471 55 75 VAL H H 8.396 0.00 1 472 55 75 VAL HA H 3.495 0.01 1 473 55 75 VAL HB H 2.093 0.00 1 474 55 75 VAL HG1 H 0.783 0.00 2 475 55 75 VAL HG2 H 0.989 0.00 2 476 55 75 VAL CA C 67.907 0.01 1 477 55 75 VAL CB C 31.547 0.03 1 478 55 75 VAL CG1 C 20.979 0.07 2 479 55 75 VAL CG2 C 24.265 0.06 2 480 55 75 VAL N N 119.230 0.02 1 481 56 76 TYR H H 8.508 0.00 1 482 56 76 TYR HA H 3.972 0.01 1 483 56 76 TYR HB2 H 2.667 0.00 2 484 56 76 TYR HB3 H 2.347 0.00 2 485 56 76 TYR HD1 H 7.101 0.00 3 486 56 76 TYR HE1 H 6.868 0.00 3 487 56 76 TYR CA C 61.162 0.01 1 488 56 76 TYR CB C 38.101 0.01 1 489 56 76 TYR CD1 C 133.986 0.03 1 490 56 76 TYR CE1 C 118.534 0.06 1 491 56 76 TYR N N 122.064 0.01 1 492 57 77 ASP H H 9.222 0.00 1 493 57 77 ASP HA H 4.142 0.01 1 494 57 77 ASP HB2 H 2.573 0.00 2 495 57 77 ASP HB3 H 2.870 0.00 2 496 57 77 ASP C C 175.614 0.00 1 497 57 77 ASP CA C 57.373 0.04 1 498 57 77 ASP CB C 39.505 0.04 1 499 57 77 ASP N N 120.543 0.01 1 500 58 78 GLU H H 8.535 0.00 1 501 58 78 GLU HA H 4.507 0.01 1 502 58 78 GLU HB2 H 1.949 0.00 2 503 58 78 GLU HB3 H 2.210 0.00 2 504 58 78 GLU HG2 H 1.400 0.00 2 505 58 78 GLU C C 178.883 0.00 1 506 58 78 GLU CA C 57.952 0.01 1 507 58 78 GLU CB C 27.780 0.02 1 508 58 78 GLU CG C 35.495 0.05 1 509 58 78 GLU N N 124.822 0.02 1 510 59 79 LEU H H 8.964 0.00 1 511 59 79 LEU HA H 3.598 0.01 1 512 59 79 LEU HB2 H 1.399 0.00 2 513 59 79 LEU HB3 H 2.115 0.00 2 514 59 79 LEU HG H 1.256 0.00 1 515 59 79 LEU HD1 H 0.301 0.00 2 516 59 79 LEU HD2 H 0.626 0.01 2 517 59 79 LEU CA C 58.661 0.07 1 518 59 79 LEU CB C 41.446 0.01 1 519 59 79 LEU CG C 26.757 0.03 1 520 59 79 LEU CD1 C 23.631 0.06 2 521 59 79 LEU CD2 C 25.965 0.04 2 522 59 79 LEU N N 124.110 0.05 1 523 60 80 LYS H H 8.342 0.00 1 524 60 80 LYS HA H 3.767 0.00 1 525 60 80 LYS HB2 H 1.537 0.01 2 526 60 80 LYS HB3 H 1.699 0.00 2 527 60 80 LYS HG2 H 0.960 0.01 2 528 60 80 LYS HD3 H 1.333 0.00 2 529 60 80 LYS HE2 H 2.548 0.00 2 530 60 80 LYS HE3 H 2.761 0.00 2 531 60 80 LYS CA C 58.121 0.05 1 532 60 80 LYS CB C 30.799 0.02 1 533 60 80 LYS CG C 23.682 0.10 1 534 60 80 LYS CD C 27.724 0.01 1 535 60 80 LYS CE C 42.090 0.04 1 536 60 80 LYS N N 117.689 0.03 1 537 61 81 ARG H H 7.827 0.00 1 538 61 81 ARG HA H 3.814 0.00 1 539 61 81 ARG HB2 H 2.015 0.00 2 540 61 81 ARG HB3 H 1.661 0.02 2 541 61 81 ARG HG3 H 1.389 0.00 2 542 61 81 ARG CA C 59.934 0.04 1 543 61 81 ARG CB C 30.368 0.09 1 544 61 81 ARG CG C 25.884 0.00 1 545 61 81 ARG N N 122.525 0.02 1 546 62 82 ARG H H 8.496 0.00 1 547 62 82 ARG HA H 3.604 0.01 1 548 62 82 ARG HB2 H 1.597 0.00 2 549 62 82 ARG HG2 H 1.174 0.00 2 550 62 82 ARG HD2 H 2.846 0.00 2 551 62 82 ARG HD3 H 1.838 0.00 2 552 62 82 ARG HE H 8.754 0.00 1 553 62 82 ARG CA C 60.500 0.03 1 554 62 82 ARG CB C 29.517 0.03 1 555 62 82 ARG CG C 29.738 0.00 1 556 62 82 ARG CD C 43.180 0.02 1 557 62 82 ARG N N 118.040 0.02 1 558 62 82 ARG NE N 89.106 0.05 1 559 63 83 GLU H H 8.637 0.01 1 560 63 83 GLU HA H 3.977 0.00 1 561 63 83 GLU HB2 H 1.938 0.01 2 562 63 83 GLU HB3 H 2.123 0.00 2 563 63 83 GLU HG2 H 2.386 0.00 2 564 63 83 GLU HG3 H 2.077 0.00 2 565 63 83 GLU C C 180.511 0.00 1 566 63 83 GLU CA C 59.445 0.07 1 567 63 83 GLU CB C 29.956 0.05 1 568 63 83 GLU CG C 37.003 0.05 1 569 63 83 GLU N N 121.380 0.02 1 570 64 84 GLN H H 7.811 0.00 1 571 64 84 GLN HA H 3.926 0.00 1 572 64 84 GLN HB2 H 2.021 0.00 2 573 64 84 GLN HB3 H 2.296 0.00 2 574 64 84 GLN HG2 H 2.344 0.00 2 575 64 84 GLN HG3 H 2.513 0.00 2 576 64 84 GLN HE21 H 6.765 0.00 2 577 64 84 GLN HE22 H 7.335 0.00 2 578 64 84 GLN C C 177.178 0.00 1 579 64 84 GLN CA C 58.947 0.03 1 580 64 84 GLN CB C 28.401 0.02 1 581 64 84 GLN CG C 34.114 0.04 1 582 64 84 GLN N N 119.094 0.02 1 583 64 84 GLN NE2 N 111.127 0.00 1 584 65 85 VAL H H 8.043 0.00 1 585 65 85 VAL HA H 3.411 0.00 1 586 65 85 VAL HB H 2.086 0.00 1 587 65 85 VAL HG1 H 0.945 0.00 2 588 65 85 VAL HG2 H 0.875 0.01 2 589 65 85 VAL CA C 66.469 0.06 1 590 65 85 VAL CB C 32.043 0.01 1 591 65 85 VAL CG1 C 22.639 0.15 2 592 65 85 VAL CG2 C 21.152 0.08 2 593 65 85 VAL N N 120.077 0.01 1 594 66 86 ALA H H 7.791 0.00 1 595 66 86 ALA HA H 4.114 0.00 1 596 66 86 ALA HB H 1.460 0.01 1 597 66 86 ALA CA C 54.293 0.04 1 598 66 86 ALA CB C 18.552 0.05 1 599 66 86 ALA N N 120.690 0.03 1 600 67 87 ARG H H 7.507 0.00 1 601 67 87 ARG HA H 4.211 0.02 1 602 67 87 ARG HB2 H 1.804 0.00 2 603 67 87 ARG HB3 H 1.904 0.00 2 604 67 87 ARG HG2 H 1.705 0.00 2 605 67 87 ARG HD3 H 3.136 0.00 2 606 67 87 ARG CA C 56.677 0.01 1 607 67 87 ARG CB C 30.672 0.01 1 608 67 87 ARG CG C 27.479 0.00 1 609 67 87 ARG CD C 43.609 0.00 1 610 67 87 ARG N N 115.181 0.03 1 611 68 88 ARG H H 7.364 0.00 1 612 68 88 ARG HA H 4.118 0.00 1 613 68 88 ARG HB3 H 1.822 0.00 2 614 68 88 ARG HG2 H 1.702 0.00 2 615 68 88 ARG HD3 H 3.155 0.00 2 616 68 88 ARG CA C 57.035 0.01 1 617 68 88 ARG CB C 30.752 0.01 1 618 68 88 ARG CG C 27.259 0.01 1 619 68 88 ARG CD C 43.713 0.00 1 620 68 88 ARG N N 120.453 0.02 1 621 69 89 GLY H H 8.154 0.00 1 622 69 89 GLY HA2 H 3.992 0.00 2 623 69 89 GLY HA3 H 4.241 0.00 2 624 69 89 GLY CA C 44.505 0.01 1 625 69 89 GLY N N 110.355 0.01 1 626 70 90 PRO HA H 4.380 0.00 1 627 70 90 PRO HD3 H 3.629 0.00 1 628 70 90 PRO CA C 63.954 0.01 1 629 70 90 PRO CD C 49.749 0.00 1 630 71 91 ASN H H 8.566 0.00 1 631 71 91 ASN HA H 4.701 0.00 1 632 71 91 ASN HB2 H 2.691 0.00 1 633 71 91 ASN HB3 H 2.878 0.00 1 634 71 91 ASN HD21 H 6.899 0.00 2 635 71 91 ASN HD22 H 7.565 0.00 2 636 71 91 ASN C C 175.251 0.00 1 637 71 91 ASN CA C 52.816 0.05 1 638 71 91 ASN CB C 38.345 0.06 1 639 71 91 ASN N N 116.246 0.03 1 640 71 91 ASN ND2 N 113.149 0.01 1 641 72 92 ALA H H 7.451 0.00 1 642 72 92 ALA HA H 4.434 0.01 1 643 72 92 ALA HB H 1.279 0.00 1 644 72 92 ALA CA C 50.838 0.00 1 645 72 92 ALA CB C 17.718 0.08 1 646 72 92 ALA N N 124.205 0.02 1 647 73 93 PRO HA H 4.676 0.00 1 648 73 93 PRO HB2 H 2.365 0.00 2 649 73 93 PRO HB3 H 2.039 0.01 2 650 73 93 PRO HD2 H 3.500 0.00 2 651 73 93 PRO HD3 H 3.814 0.00 2 652 73 93 PRO CA C 61.532 0.00 1 653 73 93 PRO CB C 31.275 0.04 1 654 73 93 PRO CD C 50.480 0.01 1 655 74 94 PRO HA H 4.244 0.01 1 656 74 94 PRO HB2 H 2.311 0.00 2 657 74 94 PRO HB3 H 1.918 0.00 2 658 74 94 PRO HG3 H 2.065 0.00 2 659 74 94 PRO HD2 H 3.838 0.00 2 660 74 94 PRO CA C 64.846 0.09 1 661 74 94 PRO CB C 31.803 0.05 1 662 74 94 PRO CG C 27.529 0.00 1 663 74 94 PRO CD C 50.883 0.00 1 664 75 95 GLU H H 9.414 0.00 1 665 75 95 GLU HA H 4.164 0.00 1 666 75 95 GLU HB2 H 2.040 0.00 2 667 75 95 GLU HG3 H 2.280 0.01 2 668 75 95 GLU C C 180.954 0.00 1 669 75 95 GLU CA C 58.917 0.04 1 670 75 95 GLU CB C 28.608 0.05 1 671 75 95 GLU CG C 36.318 0.01 1 672 75 95 GLU N N 117.111 0.02 1 673 76 96 THR H H 7.436 0.00 1 674 76 96 THR HA H 4.415 0.00 1 675 76 96 THR HB H 4.443 0.00 1 676 76 96 THR HG2 H 1.103 0.01 1 677 76 96 THR CA C 60.383 0.01 1 678 76 96 THR CB C 69.002 0.00 1 679 76 96 THR CG2 C 22.047 0.09 1 680 76 96 THR N N 108.225 0.03 1 681 77 97 ALA H H 7.418 0.00 1 682 77 97 ALA HA H 4.141 0.00 1 683 77 97 ALA HB H 1.293 0.00 1 684 77 97 ALA CA C 51.060 0.02 1 685 77 97 ALA CB C 17.900 0.10 1 686 77 97 ALA N N 126.507 0.02 1 687 78 98 PRO HB2 H 1.700 0.00 2 688 78 98 PRO HG2 H 1.790 0.00 2 689 78 98 PRO HD2 H 3.509 0.00 2 690 78 98 PRO HD3 H 3.726 0.00 2 691 78 98 PRO CB C 30.047 0.00 1 692 78 98 PRO CG C 27.605 0.02 1 693 78 98 PRO CD C 50.189 0.08 1 694 79 99 PRO HA H 4.332 0.00 1 695 79 99 PRO HB2 H 2.024 0.00 2 696 79 99 PRO HG2 H 1.739 0.00 2 697 79 99 PRO HG3 H 1.916 0.00 2 698 79 99 PRO CA C 62.253 0.01 1 699 79 99 PRO CB C 32.234 0.01 1 700 79 99 PRO CG C 27.319 0.03 1 701 80 100 ASP H H 8.329 0.00 1 702 80 100 ASP HA H 4.218 0.00 1 703 80 100 ASP HB2 H 2.774 0.00 2 704 80 100 ASP HB3 H 2.419 0.00 2 705 80 100 ASP C C 177.257 0.00 1 706 80 100 ASP CA C 55.537 0.01 1 707 80 100 ASP CB C 41.181 0.03 1 708 80 100 ASP N N 118.874 0.03 1 709 81 101 PHE H H 7.106 0.00 1 710 81 101 PHE HA H 4.429 0.01 1 711 81 101 PHE HB2 H 3.034 0.01 2 712 81 101 PHE HB3 H 3.484 0.01 2 713 81 101 PHE HD1 H 6.967 0.00 3 714 81 101 PHE HE1 H 7.220 0.00 3 715 81 101 PHE CA C 54.731 0.04 1 716 81 101 PHE CB C 40.695 0.09 1 717 81 101 PHE CD1 C 133.253 0.07 1 718 81 101 PHE CE1 C 130.940 0.04 1 719 81 101 PHE N N 110.988 0.02 1 720 82 102 LEU H H 9.216 0.00 1 721 82 102 LEU HA H 4.133 0.00 1 722 82 102 LEU HB2 H 1.624 0.00 2 723 82 102 LEU HG H 1.978 0.00 1 724 82 102 LEU HD1 H 0.806 0.01 2 725 82 102 LEU HD2 H 0.985 0.01 2 726 82 102 LEU CA C 54.971 0.00 1 727 82 102 LEU CB C 41.237 0.00 1 728 82 102 LEU CG C 26.470 0.00 1 729 82 102 LEU CD1 C 23.146 0.06 2 730 82 102 LEU CD2 C 25.930 0.08 2 731 82 102 LEU N N 118.657 0.05 1 732 83 103 LEU H H 7.868 0.00 1 733 83 103 LEU HA H 4.138 0.00 1 734 83 103 LEU HB3 H 1.509 0.00 2 735 83 103 LEU HG H 1.638 0.00 1 736 83 103 LEU HD1 H 0.568 0.01 2 737 83 103 LEU HD2 H 0.831 0.00 2 738 83 103 LEU CA C 53.260 0.04 1 739 83 103 LEU CB C 40.519 0.00 1 740 83 103 LEU CG C 26.639 0.00 1 741 83 103 LEU CD1 C 22.233 0.08 2 742 83 103 LEU CD2 C 25.260 0.08 2 743 83 103 LEU N N 125.876 0.03 1 744 84 104 PRO HA H 4.199 0.00 1 745 84 104 PRO HB2 H 1.893 0.00 2 746 84 104 PRO HB3 H 2.061 0.00 2 747 84 104 PRO HG3 H 2.088 0.00 2 748 84 104 PRO HD2 H 3.740 0.00 2 749 84 104 PRO CA C 63.386 0.02 1 750 84 104 PRO CB C 31.733 0.05 1 751 84 104 PRO CG C 27.691 0.00 1 752 84 104 PRO CD C 50.079 0.00 1 753 85 105 GLN H H 8.188 0.00 1 754 85 105 GLN HA H 4.604 0.00 1 755 85 105 GLN HB2 H 1.204 0.00 2 756 85 105 GLN HB3 H 1.836 0.01 2 757 85 105 GLN HG2 H 2.111 0.01 1 758 85 105 GLN HE21 H 6.726 0.00 2 759 85 105 GLN HE22 H 7.190 0.00 2 760 85 105 GLN C C 176.951 0.00 1 761 85 105 GLN CA C 53.705 0.00 1 762 85 105 GLN CB C 30.821 0.06 1 763 85 105 GLN CG C 33.463 0.03 1 764 85 105 GLN N N 118.598 0.03 1 765 85 105 GLN NE2 N 112.859 0.00 1 766 86 106 ASP H H 7.609 0.00 1 767 86 106 ASP HA H 4.341 0.01 1 768 86 106 ASP HB2 H 2.596 0.00 2 769 86 106 ASP C C 176.639 0.00 1 770 86 106 ASP CA C 56.599 0.02 1 771 86 106 ASP CB C 40.346 0.02 1 772 86 106 ASP N N 118.018 0.02 1 773 87 107 ASN H H 8.086 0.00 1 774 87 107 ASN HA H 4.578 0.00 1 775 87 107 ASN HB2 H 2.738 0.00 2 776 87 107 ASN HB3 H 2.569 0.00 2 777 87 107 ASN HD21 H 6.376 0.00 2 778 87 107 ASN HD22 H 7.357 0.00 2 779 87 107 ASN C C 174.163 0.00 1 780 87 107 ASN CA C 53.206 0.00 1 781 87 107 ASN CB C 37.175 0.04 1 782 87 107 ASN N N 111.863 0.03 1 783 87 107 ASN ND2 N 112.916 0.00 1 784 88 108 PHE H H 7.387 0.00 1 785 88 108 PHE HA H 5.203 0.00 1 786 88 108 PHE HB2 H 2.964 0.01 2 787 88 108 PHE HB3 H 3.205 0.01 2 788 88 108 PHE HD1 H 7.106 0.00 3 789 88 108 PHE HE1 H 7.106 0.00 3 790 88 108 PHE CA C 52.689 0.01 1 791 88 108 PHE CB C 39.388 0.08 1 792 88 108 PHE CD1 C 129.512 0.03 1 793 88 108 PHE CE1 C 131.005 0.01 1 794 88 108 PHE N N 119.373 0.03 1 795 89 109 HIS H H 8.706 0.00 1 796 89 109 HIS HA H 4.618 0.00 1 797 89 109 HIS HB2 H 3.279 0.00 2 798 89 109 HIS HB3 H 2.975 0.00 2 799 89 109 HIS HD2 H 7.213 0.00 1 800 89 109 HIS CA C 55.895 0.00 1 801 89 109 HIS CB C 31.165 0.02 1 802 89 109 HIS CD2 C 118.917 0.02 1 803 89 109 HIS N N 122.018 0.02 1 804 90 110 PRO HA H 4.453 0.00 1 805 90 110 PRO HB3 H 2.399 0.00 2 806 90 110 PRO HG3 H 1.989 0.00 2 807 90 110 PRO HD2 H 2.705 0.00 2 808 90 110 PRO HD3 H 3.710 0.00 2 809 90 110 PRO CA C 66.703 0.00 1 810 90 110 PRO CB C 32.332 0.00 1 811 90 110 PRO CG C 27.770 0.00 1 812 90 110 PRO CD C 50.441 0.05 1 813 91 111 LYS H H 10.702 0.00 1 814 91 111 LYS HA H 4.098 0.00 1 815 91 111 LYS HB2 H 1.833 0.00 2 816 91 111 LYS HB3 H 1.990 0.00 2 817 91 111 LYS HG2 H 1.610 0.01 2 818 91 111 LYS HD2 H 1.630 0.00 2 819 91 111 LYS CA C 59.775 0.07 1 820 91 111 LYS CB C 32.008 0.01 1 821 91 111 LYS CG C 25.551 0.00 1 822 91 111 LYS CD C 29.208 0.00 1 823 91 111 LYS N N 119.760 0.02 1 824 92 112 ARG H H 7.700 0.00 1 825 92 112 ARG HA H 4.278 0.01 1 826 92 112 ARG HB2 H 1.732 0.01 2 827 92 112 ARG HB3 H 2.045 0.00 2 828 92 112 ARG HG2 H 1.360 0.01 2 829 92 112 ARG HG3 H 1.177 0.00 2 830 92 112 ARG HD2 H 2.912 0.00 2 831 92 112 ARG HD3 H 2.519 0.00 2 832 92 112 ARG HE H 8.697 0.00 1 833 92 112 ARG CA C 58.187 0.06 1 834 92 112 ARG CB C 29.687 0.04 1 835 92 112 ARG CG C 26.471 0.04 1 836 92 112 ARG CD C 42.978 0.13 1 837 92 112 ARG N N 122.563 0.03 1 838 92 112 ARG NE N 86.125 0.05 1 839 93 113 ASN H H 8.158 0.00 1 840 93 113 ASN HA H 4.666 0.00 1 841 93 113 ASN HB2 H 2.998 0.00 2 842 93 113 ASN HB3 H 2.706 0.00 2 843 93 113 ASN HD21 H 7.842 0.00 2 844 93 113 ASN HD22 H 7.610 0.00 2 845 93 113 ASN C C 172.742 0.00 1 846 93 113 ASN CA C 56.861 0.02 1 847 93 113 ASN CB C 37.846 0.06 1 848 93 113 ASN N N 117.597 0.04 1 849 93 113 ASN ND2 N 118.009 0.01 1 850 94 114 GLN H H 8.484 0.01 1 851 94 114 GLN HA H 4.051 0.01 1 852 94 114 GLN HB2 H 2.113 0.01 2 853 94 114 GLN HG2 H 2.341 0.01 2 854 94 114 GLN HG3 H 2.495 0.00 2 855 94 114 GLN HE21 H 6.792 0.00 2 856 94 114 GLN HE22 H 7.425 0.00 2 857 94 114 GLN C C 177.374 0.00 1 858 94 114 GLN CA C 59.396 0.07 1 859 94 114 GLN CB C 28.410 0.05 1 860 94 114 GLN CG C 34.009 0.04 1 861 94 114 GLN N N 121.041 0.02 1 862 94 114 GLN NE2 N 111.267 0.01 1 863 95 115 ALA H H 8.004 0.00 1 864 95 115 ALA HA H 4.001 0.01 1 865 95 115 ALA HB H 1.524 0.01 1 866 95 115 ALA CA C 55.376 0.04 1 867 95 115 ALA CB C 18.301 0.07 1 868 95 115 ALA N N 123.547 0.02 1 869 96 116 ARG H H 8.444 0.00 1 870 96 116 ARG HA H 3.768 0.00 1 871 96 116 ARG HB2 H 1.680 0.00 2 872 96 116 ARG HB3 H 1.249 0.00 2 873 96 116 ARG HG2 H 1.900 0.00 2 874 96 116 ARG HG3 H 2.102 0.00 2 875 96 116 ARG HD2 H 2.589 0.00 2 876 96 116 ARG HD3 H 3.262 0.00 2 877 96 116 ARG HE H 8.323 0.00 1 878 96 116 ARG CA C 60.144 0.03 1 879 96 116 ARG CB C 30.171 0.02 1 880 96 116 ARG CG C 30.811 0.11 1 881 96 116 ARG CD C 44.413 0.02 1 882 96 116 ARG N N 118.246 0.04 1 883 96 116 ARG NE N 82.319 0.06 1 884 97 117 GLN H H 8.057 0.00 1 885 97 117 GLN HA H 4.026 0.02 1 886 97 117 GLN HB2 H 2.159 0.01 2 887 97 117 GLN HG3 H 1.754 0.01 2 888 97 117 GLN HE21 H 6.113 0.00 2 889 97 117 GLN HE22 H 6.273 0.00 2 890 97 117 GLN C C 176.234 0.00 1 891 97 117 GLN CA C 59.794 0.11 1 892 97 117 GLN CB C 27.122 0.06 1 893 97 117 GLN CG C 32.687 0.02 1 894 97 117 GLN N N 120.745 0.03 1 895 97 117 GLN NE2 N 109.584 0.00 1 896 98 118 LYS H H 8.052 0.00 1 897 98 118 LYS HA H 4.023 0.01 1 898 98 118 LYS HB2 H 1.863 0.01 2 899 98 118 LYS HG3 H 1.537 0.00 2 900 98 118 LYS HD3 H 1.608 0.00 2 901 98 118 LYS HE2 H 2.912 0.00 2 902 98 118 LYS CA C 58.527 0.08 1 903 98 118 LYS CB C 32.149 0.05 1 904 98 118 LYS CG C 25.542 0.00 1 905 98 118 LYS CD C 29.093 0.00 1 906 98 118 LYS CE C 41.974 0.00 1 907 98 118 LYS N N 118.814 0.01 1 908 99 119 LEU H H 7.497 0.00 1 909 99 119 LEU HA H 4.094 0.01 1 910 99 119 LEU HB2 H 1.337 0.00 2 911 99 119 LEU HB3 H 2.001 0.00 2 912 99 119 LEU HG H 2.097 0.00 1 913 99 119 LEU HD1 H 0.879 0.01 2 914 99 119 LEU HD2 H 0.908 0.01 2 915 99 119 LEU CA C 58.057 0.02 1 916 99 119 LEU CB C 42.386 0.04 1 917 99 119 LEU CG C 26.312 0.00 1 918 99 119 LEU CD1 C 23.479 0.06 1 919 99 119 LEU CD2 C 27.345 0.04 1 920 99 119 LEU N N 119.872 0.03 1 921 100 120 SER H H 7.431 0.00 1 922 100 120 SER HA H 4.312 0.00 1 923 100 120 SER HB2 H 4.153 0.01 2 924 100 120 SER HB3 H 4.593 0.00 2 925 100 120 SER CA C 60.853 0.09 1 926 100 120 SER CB C 63.735 0.10 1 927 100 120 SER N N 112.180 0.06 1 928 101 121 SER H H 7.637 0.00 1 929 101 121 SER HA H 4.375 0.00 1 930 101 121 SER HB2 H 3.980 0.00 2 931 101 121 SER CA C 59.229 0.03 1 932 101 121 SER CB C 64.317 0.01 1 933 101 121 SER N N 115.841 0.03 1 934 102 122 LEU H H 7.262 0.00 1 935 102 122 LEU HA H 4.339 0.00 1 936 102 122 LEU HB2 H 1.397 0.00 2 937 102 122 LEU HB3 H 2.071 0.00 2 938 102 122 LEU HG H 1.887 0.00 1 939 102 122 LEU HD1 H 0.877 0.01 2 940 102 122 LEU HD2 H 1.064 0.01 2 941 102 122 LEU CA C 54.908 0.00 1 942 102 122 LEU CB C 42.194 0.03 1 943 102 122 LEU CG C 27.096 0.01 1 944 102 122 LEU CD1 C 23.054 0.09 1 945 102 122 LEU CD2 C 26.640 0.09 1 946 102 122 LEU N N 121.983 0.02 1 947 104 124 PRO HA H 4.447 0.00 1 948 104 124 PRO CA C 67.880 0.03 1 949 105 125 PRO HA H 4.400 0.01 1 950 105 125 PRO HB2 H 2.362 0.00 2 951 105 125 PRO HG2 H 2.096 0.00 2 952 105 125 PRO HD2 H 3.771 0.00 2 953 105 125 PRO HD3 H 3.610 0.00 2 954 105 125 PRO CA C 66.417 0.07 1 955 105 125 PRO CB C 31.088 0.00 1 956 105 125 PRO CG C 28.369 0.00 1 957 105 125 PRO CD C 49.997 0.02 1 958 106 126 ARG H H 7.107 0.00 1 959 106 126 ARG HA H 4.330 0.02 1 960 106 126 ARG HB2 H 1.958 0.01 2 961 106 126 ARG HG2 H 1.829 0.00 2 962 106 126 ARG HD3 H 3.329 0.00 2 963 106 126 ARG CA C 58.070 0.02 1 964 106 126 ARG CB C 30.838 0.04 1 965 106 126 ARG CG C 27.365 0.01 1 966 106 126 ARG CD C 43.080 0.00 1 967 106 126 ARG N N 116.918 0.04 1 968 107 127 PHE H H 9.076 0.00 1 969 107 127 PHE HA H 4.132 0.00 1 970 107 127 PHE HB3 H 2.949 0.00 2 971 107 127 PHE HD1 H 7.208 0.00 3 972 107 127 PHE HE1 H 6.823 0.00 3 973 107 127 PHE HZ H 7.172 0.01 1 974 107 127 PHE CA C 62.498 0.03 1 975 107 127 PHE CB C 39.213 0.02 1 976 107 127 PHE CD1 C 131.526 0.04 1 977 107 127 PHE CE1 C 130.298 0.07 1 978 107 127 PHE CZ C 128.777 0.02 1 979 107 127 PHE N N 122.763 0.02 1 980 108 128 ARG H H 8.549 0.01 1 981 108 128 ARG HA H 3.893 0.01 1 982 108 128 ARG HB2 H 1.829 0.00 2 983 108 128 ARG HB3 H 2.008 0.00 2 984 108 128 ARG HG3 H 1.388 0.00 2 985 108 128 ARG CA C 60.340 0.02 1 986 108 128 ARG CB C 29.302 0.06 1 987 108 128 ARG CG C 29.003 0.00 1 988 108 128 ARG N N 119.563 0.02 1 989 109 129 ASP H H 7.800 0.01 1 990 109 129 ASP HA H 4.363 0.01 1 991 109 129 ASP HB3 H 2.798 0.00 2 992 109 129 ASP CA C 57.928 0.04 1 993 109 129 ASP CB C 40.669 0.02 1 994 109 129 ASP N N 121.297 0.01 1 995 110 130 LEU H H 7.372 0.00 1 996 110 130 LEU HA H 4.293 0.00 1 997 110 130 LEU HB2 H 1.506 0.00 2 998 110 130 LEU HB3 H 1.764 0.00 2 999 110 130 LEU HG H 1.298 0.00 1 1000 110 130 LEU HD1 H 0.948 0.01 2 1001 110 130 LEU HD2 H 0.815 0.01 2 1002 110 130 LEU CA C 57.978 0.04 1 1003 110 130 LEU CB C 41.225 0.03 1 1004 110 130 LEU CG C 27.342 0.04 1 1005 110 130 LEU CD1 C 22.335 0.11 21 1006 110 130 LEU CD2 C 27.420 0.06 2 1007 110 130 LEU N N 122.627 0.04 1 1008 111 131 ALA H H 8.644 0.00 1 1009 111 131 ALA HA H 3.664 0.01 1 1010 111 131 ALA HB H 1.173 0.01 1 1011 111 131 ALA CA C 55.358 0.04 1 1012 111 131 ALA CB C 17.557 0.07 1 1013 111 131 ALA N N 120.197 0.03 1 1014 112 132 THR H H 8.440 0.00 1 1015 112 132 THR HA H 3.944 0.01 1 1016 112 132 THR HB H 4.568 0.00 1 1017 112 132 THR HG2 H 1.305 0.00 1 1018 112 132 THR CA C 67.725 0.06 1 1019 112 132 THR CB C 68.776 0.00 1 1020 112 132 THR CG2 C 21.814 0.03 1 1021 112 132 THR N N 114.793 0.01 1 1022 113 133 ASP H H 8.125 0.00 1 1023 113 133 ASP HA H 4.409 0.00 1 1024 113 133 ASP HB2 H 3.124 0.00 2 1025 113 133 ASP HB3 H 2.563 0.00 2 1026 113 133 ASP C C 175.767 0.00 1 1027 113 133 ASP CA C 58.314 0.04 1 1028 113 133 ASP CB C 39.902 0.02 1 1029 113 133 ASP N N 124.414 0.03 1 1030 114 134 VAL H H 8.494 0.00 1 1031 114 134 VAL HA H 3.626 0.00 1 1032 114 134 VAL HB H 2.162 0.00 1 1033 114 134 VAL HG1 H 1.042 0.01 2 1034 114 134 VAL HG2 H 1.012 0.01 2 1035 114 134 VAL CA C 68.065 0.05 1 1036 114 134 VAL CB C 31.687 0.01 1 1037 114 134 VAL CG1 C 22.100 0.07 2 1038 114 134 VAL CG2 C 23.676 0.04 2 1039 114 134 VAL N N 121.099 0.04 1 1040 115 135 PHE H H 8.990 0.00 1 1041 115 135 PHE HA H 4.270 0.00 1 1042 115 135 PHE HB2 H 3.198 0.01 2 1043 115 135 PHE HB3 H 3.408 0.00 2 1044 115 135 PHE HD1 H 7.045 0.00 3 1045 115 135 PHE HE1 H 6.717 0.00 3 1046 115 135 PHE CA C 62.509 0.03 1 1047 115 135 PHE CB C 40.444 0.04 1 1048 115 135 PHE CD1 C 131.277 0.10 1 1049 115 135 PHE CE1 C 131.566 0.00 1 1050 115 135 PHE N N 121.852 0.03 1 1051 116 136 CYS H H 8.830 0.00 1 1052 116 136 CYS HA H 3.995 0.00 1 1053 116 136 CYS HB2 H 2.974 0.00 2 1054 116 136 CYS HB3 H 3.126 0.00 2 1055 116 136 CYS CA C 63.647 0.10 1 1056 116 136 CYS CB C 27.046 0.02 1 1057 116 136 CYS N N 115.483 0.05 1 1058 117 137 GLU H H 8.044 0.00 1 1059 117 137 GLU HA H 4.487 0.00 1 1060 117 137 GLU HB3 H 1.996 0.00 2 1061 117 137 GLU HG3 H 1.741 0.01 2 1062 117 137 GLU C C 178.375 0.00 1 1063 117 137 GLU CA C 57.695 0.05 1 1064 117 137 GLU CB C 28.700 0.02 1 1065 117 137 GLU CG C 35.100 0.07 1 1066 117 137 GLU N N 122.790 0.02 1 1067 118 138 LEU H H 9.143 0.00 1 1068 118 138 LEU HA H 4.132 0.01 1 1069 118 138 LEU HB2 H 1.693 0.01 2 1070 118 138 LEU HB3 H 2.697 0.02 2 1071 118 138 LEU HG H 2.278 0.00 1 1072 118 138 LEU HD1 H 1.440 0.01 2 1073 118 138 LEU HD2 H 1.251 0.00 2 1074 118 138 LEU CA C 59.269 0.03 1 1075 118 138 LEU CB C 43.517 0.05 1 1076 118 138 LEU CG C 28.286 0.00 1 1077 118 138 LEU CD1 C 26.795 0.07 2 1078 118 138 LEU CD2 C 27.225 0.07 2 1079 118 138 LEU N N 123.066 0.02 1 1080 119 139 GLU H H 7.512 0.00 1 1081 119 139 GLU HA H 3.642 0.00 1 1082 119 139 GLU HB2 H 1.889 0.00 2 1083 119 139 GLU HG2 H 2.097 0.01 2 1084 119 139 GLU C C 179.852 0.00 1 1085 119 139 GLU CA C 58.859 0.02 1 1086 119 139 GLU CB C 30.597 0.01 1 1087 119 139 GLU CG C 39.059 0.04 1 1088 119 139 GLU N N 115.270 0.02 1 1089 120 140 ARG H H 7.625 0.00 1 1090 120 140 ARG HA H 3.728 0.01 1 1091 120 140 ARG HB2 H 1.730 0.00 2 1092 120 140 ARG HG2 H 1.293 0.00 2 1093 120 140 ARG HG3 H 1.513 0.00 2 1094 120 140 ARG HD2 H 2.894 0.00 2 1095 120 140 ARG HE H 8.594 0.00 1 1096 120 140 ARG CA C 58.869 0.01 1 1097 120 140 ARG CB C 30.755 0.02 1 1098 120 140 ARG CG C 27.326 0.05 1 1099 120 140 ARG CD C 42.435 0.00 1 1100 120 140 ARG N N 118.228 0.02 1 1101 120 140 ARG NE N 82.915 0.06 1 1102 121 141 ARG H H 7.967 0.01 1 1103 121 141 ARG HA H 3.482 0.00 1 1104 121 141 ARG HB2 H 1.292 0.00 2 1105 121 141 ARG HB3 H 0.962 0.01 2 1106 121 141 ARG HG2 H 1.045 0.00 2 1107 121 141 ARG HG3 H 1.352 0.01 2 1108 121 141 ARG HD2 H 2.065 0.00 2 1109 121 141 ARG HE H 8.728 0.00 1 1110 121 141 ARG CA C 58.897 0.02 1 1111 121 141 ARG CB C 31.566 0.03 1 1112 121 141 ARG CG C 29.409 0.08 1 1113 121 141 ARG CD C 43.464 0.00 1 1114 121 141 ARG N N 116.252 0.02 1 1115 121 141 ARG NE N 89.153 0.05 1 1116 122 142 TYR H H 7.658 0.00 1 1117 122 142 TYR HA H 4.343 0.00 1 1118 122 142 TYR HB2 H 1.402 0.00 2 1119 122 142 TYR HB3 H 1.721 0.00 2 1120 122 142 TYR HD1 H 6.841 0.01 3 1121 122 142 TYR HE1 H 6.590 0.01 3 1122 122 142 TYR CA C 55.008 0.00 1 1123 122 142 TYR CB C 35.334 0.02 1 1124 122 142 TYR CD1 C 133.715 0.04 1 1125 122 142 TYR CE1 C 117.448 0.04 1 1126 122 142 TYR N N 116.811 0.01 1 1127 123 143 PRO HA H 4.431 0.00 1 1128 123 143 PRO HB2 H 1.771 0.00 2 1129 123 143 PRO HG3 H 1.812 0.01 2 1130 123 143 PRO HD2 H 3.099 0.00 2 1131 123 143 PRO HD3 H 3.345 0.00 2 1132 123 143 PRO CA C 64.700 0.05 1 1133 123 143 PRO CB C 31.729 0.00 1 1134 123 143 PRO CG C 27.243 0.03 1 1135 123 143 PRO CD C 49.626 0.05 1 1136 124 144 ASN H H 8.683 0.00 1 1137 124 144 ASN HA H 4.431 0.01 1 1138 124 144 ASN HB2 H 2.732 0.00 2 1139 124 144 ASN HD21 H 6.950 0.00 2 1140 124 144 ASN HD22 H 7.740 0.00 2 1141 124 144 ASN C C 174.014 0.00 1 1142 124 144 ASN CA C 55.045 0.04 1 1143 124 144 ASN CB C 36.771 0.01 1 1144 124 144 ASN N N 114.175 0.03 1 1145 124 144 ASN ND2 N 114.653 0.00 1 1146 125 145 PHE H H 8.589 0.00 1 1147 125 145 PHE HA H 4.281 0.01 1 1148 125 145 PHE HB2 H 2.421 0.01 2 1149 125 145 PHE HB3 H 1.688 0.00 2 1150 125 145 PHE HD1 H 6.627 0.00 3 1151 125 145 PHE HE1 H 6.914 0.00 3 1152 125 145 PHE HZ H 6.637 0.00 1 1153 125 145 PHE CA C 56.528 0.11 1 1154 125 145 PHE CB C 34.234 0.03 1 1155 125 145 PHE CD1 C 129.197 0.10 1 1156 125 145 PHE CE1 C 130.596 0.04 1 1157 125 145 PHE CZ C 128.548 0.04 1 1158 125 145 PHE N N 122.286 0.03 1 1159 126 146 ALA H H 7.322 0.00 1 1160 126 146 ALA HA H 4.308 0.00 1 1161 126 146 ALA HB H 1.366 0.00 1 1162 126 146 ALA CA C 54.303 0.11 1 1163 126 146 ALA CB C 18.660 0.08 1 1164 126 146 ALA N N 118.238 0.02 1 1165 127 147 ASN H H 7.446 0.00 1 1166 127 147 ASN HA H 4.833 0.01 1 1167 127 147 ASN HB2 H 2.659 0.00 1 1168 127 147 ASN HB3 H 2.984 0.00 1 1169 127 147 ASN HD21 H 6.899 0.00 2 1170 127 147 ASN HD22 H 7.562 0.00 2 1171 127 147 ASN C C 174.167 0.00 1 1172 127 147 ASN CA C 52.713 0.00 1 1173 127 147 ASN CB C 39.400 0.07 1 1174 127 147 ASN N N 112.684 0.05 1 1175 127 147 ASN ND2 N 112.917 0.01 1 1176 128 148 LEU H H 7.582 0.00 1 1177 128 148 LEU HA H 4.207 0.01 1 1178 128 148 LEU HB2 H 1.474 0.00 2 1179 128 148 LEU HB3 H 1.903 0.00 2 1180 128 148 LEU HG H 1.783 0.01 1 1181 128 148 LEU HD1 H 0.856 0.00 2 1182 128 148 LEU HD2 H 0.719 0.01 2 1183 128 148 LEU CA C 55.909 0.00 1 1184 128 148 LEU CB C 42.522 0.04 1 1185 128 148 LEU CG C 27.044 0.07 1 1186 128 148 LEU CD1 C 22.924 0.10 2 1187 128 148 LEU CD2 C 25.493 0.05 2 1188 128 148 LEU N N 121.481 0.04 1 1189 129 149 GLU H H 8.611 0.00 1 1190 129 149 GLU HA H 4.261 0.03 1 1191 129 149 GLU HB2 H 2.007 0.00 2 1192 129 149 GLU HB3 H 1.902 0.02 2 1193 129 149 GLU HG2 H 2.237 0.00 2 1194 129 149 GLU C C 181.183 0.00 1 1195 129 149 GLU CA C 55.922 0.01 1 1196 129 149 GLU CB C 30.759 0.01 1 1197 129 149 GLU CG C 36.361 0.03 1 1198 129 149 GLU N N 122.101 0.02 1 1199 130 150 MET H H 8.378 0.00 1 1200 130 150 MET HA H 4.793 0.01 1 1201 130 150 MET HB3 H 2.557 0.01 2 1202 130 150 MET HG2 H 1.985 0.00 2 1203 130 150 MET HE H 2.094 0.00 1 1204 130 150 MET CA C 52.792 0.01 1 1205 130 150 MET CB C 31.942 0.01 1 1206 130 150 MET CG C 32.797 0.00 1 1207 130 150 MET CE C 17.238 0.11 1 1208 130 150 MET N N 122.211 0.03 1 1209 131 151 PRO HA H 4.385 0.00 1 1210 131 151 PRO HB2 H 1.863 0.00 2 1211 131 151 PRO HB3 H 2.291 0.00 2 1212 131 151 PRO HG3 H 2.006 0.00 2 1213 131 151 PRO HD2 H 3.617 0.00 2 1214 131 151 PRO HD3 H 3.878 0.00 2 1215 131 151 PRO CA C 62.807 0.00 1 1216 131 151 PRO CB C 32.094 0.03 1 1217 131 151 PRO CG C 27.539 0.01 1 1218 131 151 PRO CD C 50.809 0.06 1 1219 132 152 LEU H H 8.392 0.00 1 1220 132 152 LEU HA H 4.214 0.01 1 1221 132 152 LEU HB3 H 1.563 0.01 2 1222 132 152 LEU HG H 1.630 0.00 1 1223 132 152 LEU HD1 H 0.855 0.00 2 1224 132 152 LEU HD2 H 0.898 0.00 2 1225 132 152 LEU CA C 55.608 0.04 1 1226 132 152 LEU CB C 42.481 0.01 1 1227 132 152 LEU CG C 27.017 0.00 1 1228 132 152 LEU CD1 C 23.688 0.06 2 1229 132 152 LEU CD2 C 24.928 0.00 2 1230 132 152 LEU N N 122.415 0.03 1 1231 133 153 ASN H H 8.337 0.00 1 1232 133 153 ASN HA H 4.656 0.00 1 1233 133 153 ASN HB2 H 2.733 0.00 2 1234 133 153 ASN C C 174.326 0.00 1 1235 133 153 ASN CA C 52.996 0.03 1 1236 133 153 ASN CB C 39.038 0.01 1 1237 133 153 ASN N N 118.381 0.01 1 1238 134 154 ALA H H 8.194 0.00 1 1239 134 154 ALA HA H 4.338 0.00 1 1240 134 154 ALA HB H 1.345 0.00 1 1241 134 154 ALA CA C 52.469 0.01 1 1242 134 154 ALA CB C 19.597 0.10 1 1243 134 154 ALA N N 124.806 0.03 1 1244 135 155 SER H H 7.877 0.00 1 1245 135 155 SER HA H 4.201 0.00 1 1246 135 155 SER HB3 H 3.803 0.00 2 1247 135 155 SER CA C 59.998 0.00 1 1248 135 155 SER CB C 64.920 0.00 1 1249 135 155 SER N N 120.822 0.01 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 36299 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 S/N >> >> G2N-HN 109.720 8.355 72 >> E3N-HN 120.598 8.314 160 >> N4N-HN 119.482 8.503 69 >> N4ND2-HD21 112.601 6.976 151 >> N4ND2-HD22 112.604 7.623 138 >> Q5N-HN 121.809 8.575 65 >> Q5NE2-HE21 110.790 6.736 200 >> Q5NE2-HE22 110.792 7.330 210 >> E6N-HN 119.178 8.305 118 >> L7N-HN 119.065 7.580 99 >> V8N-HN 120.318 7.410 94 >> L9N-HN 117.492 7.757 61 >> S10N-HN 115.302 7.899 74 >> D11N-HN 122.740 7.009 81 >> H12N-HN 121.387 7.664 66 >> Y13N-HN 118.720 8.608 45 >> I14N-HN 118.894 8.337 101 >> S15N-HN 116.052 8.129 67 >> L16N-HN 123.598 8.740 43 >> K17N-HN 121.140 8.865 46 >> R18N-HN 118.982 8.174 55 >> Y19N-HN 121.554 7.740 53 >> L20N-HN 120.333 8.955 37 >> S21N-HN 113.765 7.889 66 >> A22N-HN 122.824 7.755 80 >> T23N-HN 105.654 7.260 38 >> S24N-HN 117.311 7.337 39 >> D26N-HN 117.737 8.011 47 >> G27N-HN 108.703 7.940 44 >> N28N-HN 119.688 8.068 35 >> N28ND2-HD21 112.697 6.857 72 >> N28ND2-HD22 112.735 7.660 73 >> K30N-HN 120.976 7.975 104 >> A36N-HN 124.889 8.273 35 >> R37N-HN 120.962 8.306 43 >> D38N-HN 120.553 8.175 46 >> K39N-HN 119.204 7.964 62 >> L40N-HN 117.914 8.279 55 >> Q41N-HN 117.011 7.554 69 >> Q41NE2-HE21 110.020 6.758 106 >> Q41NE2-HE22 110.026 7.315 117 >> R42N-HN 113.484 7.427 53 >> L43N-HN 119.712 7.105 68 >> T44N-HN 114.651 8.837 50 >> E45N-HN 120.579 9.031 22 >> V46N-HN 117.895 8.091 91 >> Q47N-HN 118.936 7.465 65 >> Q47NE2-HE21 110.668 6.758 47 >> Q47NE2-HE22 110.679 7.459 28 >> F48N-HN 120.553 9.193 62 >> L49N-HN 120.684 8.201 82 >> E50N-HN 120.704 8.030 75 >> L51N-HN 119.707 7.402 69 >> S52N-HN 112.136 8.537 56 >> T53N-HN 114.052 7.980 43 >> D54N-HN 124.174 8.239 66 >> V55N-HN 119.187 8.394 53 >> Y56N-HN 122.070 8.509 52 >> D57N-HN 120.553 9.219 72 >> E58N-HN 124.830 8.533 44 >> L59N-HN 124.105 8.963 46 >> K60N-HN 117.663 8.342 56 >> R61N-HN 122.514 7.826 54 >> R62N-HN 118.021 8.494 41 >> R62NE-HE 89.081 8.752 22 >> E63N-HN 121.359 8.632 58 >> Q64N-HN 119.099 7.811 76 >> Q64NE2-HE21 111.131 6.765 135 >> Q64NE2-HE22 111.124 7.335 125 >> V65N-HN 120.088 8.042 70 >> A66N-HN 120.682 7.790 87 >> R67N-HN 115.149 7.505 121 >> R68N-HN 120.431 7.363 123 >> G69N-HN 110.367 8.153 124 >> N71N-HN 116.217 8.571 10 >> N71ND2-HD21 113.157 6.899 152 >> N71ND2-HD22 113.141 7.565 115 >> A72N-HN 124.184 7.451 181 >> E75N-HN 117.123 9.415 101 >> T76N-HN 108.173 7.435 96 >> A77N-HN 126.489 7.415 139 >> D80N-HN 118.869 8.331 126 >> F81N-HN 110.963 7.106 79 >> L82N-HN 118.624 9.213 20 >> L83N-HN 125.895 7.869 58 >> Q85N-HN 118.605 8.186 58 >> Q85NE2-HE21 112.858 6.726 203 >> Q85NE2-HE22 112.861 7.190 169 >> D86N-HN 118.025 7.611 28 >> N87N-HN 111.872 8.088 53 >> N87ND2-HD21 112.917 6.376 88 >> N87ND2-HD22 112.916 7.357 78 >> F88N-HN 119.392 7.387 98 >> H89N-HN 122.018 8.705 59 >> K91N-HN 119.749 10.712 23 >> R92N-HN 122.572 7.702 64 >> R92NE-HE 86.077 8.695 28 >> N93N-HN 117.614 8.159 61 >> N93ND2-HD21 118.010 7.846 18 >> Q94N-HN 121.056 8.483 101 >> Q94NE2-HE21 111.256 6.792 88 >> Q94NE2-HE22 111.279 7.425 71 >> A95N-HN 123.536 8.003 92 >> R96N-HN 118.222 8.444 55 >> R96NE-HE 82.255 8.322 28 >> Q97N-HN 120.704 8.055 94 >> Q97NE2-HE21 109.584 6.113 103 >> Q97NE2-HE22 109.584 6.273 112 >> K98N-HN 118.832 8.052 80 >> L99N-HN 119.876 7.496 62 >> S100N-HN 112.160 7.431 64 >> S101N-HN 115.857 7.636 86 >> L102N-HN 121.964 7.262 72 >> R106N-HN 116.917 7.109 60 >> F107N-HN 122.740 9.076 49 >> R108N-HN 119.570 8.546 56 >> D109N-HN 121.310 7.799 71 >> L110N-HN 122.641 7.370 55 >> A111N-HN 120.165 8.642 67 >> T112N-HN 114.790 8.440 52 >> D113N-HN 124.409 8.124 72 >> V114N-HN 121.069 8.489 107 >> F115N-HN 121.842 8.989 48 >> C116N-HN 115.462 8.829 53 >> E117N-HN 122.783 8.042 56 >> L118N-HN 123.059 9.143 45 >> E119N-HN 115.224 7.511 108 >> R120N-HN 118.190 7.625 66 >> R120NE-HE 82.852 8.592 15 >> R121N-HN 116.229 7.967 44 >> R121NE-HE 89.197 8.729 22 >> Y122N-HN 116.821 7.656 67 >> N124N-HN 114.168 8.685 67 >> N124ND2-HD21 114.653 6.950 95 >> N124ND2-HD22 114.652 7.740 90 >> F125N-HN 122.283 8.592 63 >> A126N-HN 118.215 7.320 86 >> N127N-HN 112.665 7.446 88 >> N127ND2-HD21 112.906 6.899 126 >> N127ND2-HD22 112.927 7.562 245 >> L128N-HN 121.458 7.580 96 >> E129N-HN 122.099 8.612 77 >> M130N-HN 122.225 8.381 124 >> L132N-HN 122.416 8.392 185 >> N133N-HN 118.394 8.338 84 >> A134N-HN 124.831 8.193 63 >> S135N-HN 120.838 7.878 528 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 14 ppm . . . 4.735 . . 36299 1 >> 2 . . N 15 N . aliased 20 ppm . . . 117 . . 36299 1 >> >> stop_ >> >>save_ >> ; save_