data_27610 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C, and 15N backbone assignment of Fibronectin type III 14 ; _BMRB_accession_number 27610 _BMRB_flat_file_name bmr27610.str _Entry_type original _Submission_date 2018-09-13 _Accession_date 2018-09-13 _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 Zhong Xueyin . . 2 Arnolds Oliver . . 3 Krenczyk Oktavian . . 4 Gajewski Jana . . 5 Puetz Stefanie . . 6 Herrmann Christian . . 7 Stoll Raphael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 524 "13C chemical shifts" 389 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-04 update BMRB 'update entry citation' 2018-10-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27609 'FN III 13 module' stop_ _Original_release_date 2018-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure in solution of fibronectin type III-domain 14 reveals its synergistic heparin binding site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30260627 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhong Xueyin . . 2 Arnolds Oliver . . 3 Krenczyk Oktavian . . 4 Gajewski Jana . . 5 Puetz Stefanie . . 6 Herrmann Christian . . 7 Stoll Raphael . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 57 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6045 _Page_last 6049 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FN III 14 module' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FNIII14 $FNIII14 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FNIII14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FNIII14 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; GHMDAPSNLRFLATTPNSLL VSWQPPRARITGYIIKYEKP GSPPREVVPRPRPGVTEATI TGLEPGTEYTIYVIALKNNQ KSEPLIGRKKT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 ASP 5 ALA 6 PRO 7 SER 8 ASN 9 LEU 10 ARG 11 PHE 12 LEU 13 ALA 14 THR 15 THR 16 PRO 17 ASN 18 SER 19 LEU 20 LEU 21 VAL 22 SER 23 TRP 24 GLN 25 PRO 26 PRO 27 ARG 28 ALA 29 ARG 30 ILE 31 THR 32 GLY 33 TYR 34 ILE 35 ILE 36 LYS 37 TYR 38 GLU 39 LYS 40 PRO 41 GLY 42 SER 43 PRO 44 PRO 45 ARG 46 GLU 47 VAL 48 VAL 49 PRO 50 ARG 51 PRO 52 ARG 53 PRO 54 GLY 55 VAL 56 THR 57 GLU 58 ALA 59 THR 60 ILE 61 THR 62 GLY 63 LEU 64 GLU 65 PRO 66 GLY 67 THR 68 GLU 69 TYR 70 THR 71 ILE 72 TYR 73 VAL 74 ILE 75 ALA 76 LEU 77 LYS 78 ASN 79 ASN 80 GLN 81 LYS 82 SER 83 GLU 84 PRO 85 LEU 86 ILE 87 GLY 88 ARG 89 LYS 90 LYS 91 THR 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 $FNIII14 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FNIII14 'recombinant technology' . Escherichia coli . pET-19 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FNIII14 1 mM '[U-13C; U-15N]' NaCl 137 mM 'natural abundance' KCl 2.7 mM 'natural abundance' Na2HPO4 10 mM 'natural abundance' KH2PO4 1.4 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . CCPN . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.163 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D CBCA(CO)NH' '3D HNHA' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FNIII14 _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 3 3 MET HA H 4.406 0.005 1 2 3 3 MET HB2 H 1.851 0.017 2 3 3 3 MET HB3 H 1.917 0.036 2 4 3 3 MET HG2 H 2.335 0.003 2 5 3 3 MET HG3 H 2.335 0.003 2 6 3 3 MET HE H 1.855 0.003 1 7 3 3 MET C C 174.514 . 1 8 3 3 MET CA C 55.711 0.094 1 9 3 3 MET CB C 33.664 0.085 1 10 3 3 MET CG C 31.562 0.031 1 11 3 3 MET CE C 17.595 0.019 1 12 4 4 ASP H H 8.734 0.002 1 13 4 4 ASP HA H 4.639 0.005 1 14 4 4 ASP HB2 H 2.689 0.012 2 15 4 4 ASP HB3 H 2.707 0.015 2 16 4 4 ASP C C 173.096 . 1 17 4 4 ASP CA C 53.833 0.075 1 18 4 4 ASP CB C 40.902 0.064 1 19 4 4 ASP N N 122.662 0.046 1 20 5 5 ALA H H 7.839 0.002 1 21 5 5 ALA HA H 4.840 0.003 1 22 5 5 ALA HB H 1.468 0.003 1 23 5 5 ALA CA C 50.050 0.046 1 24 5 5 ALA CB C 19.465 0.054 1 25 5 5 ALA N N 120.553 0.05 1 26 6 6 PRO HA H 4.748 0.014 1 27 6 6 PRO HB2 H 2.277 0.005 2 28 6 6 PRO HB3 H 1.863 0.006 2 29 6 6 PRO HG2 H 1.657 0.006 2 30 6 6 PRO HG3 H 1.657 0.006 2 31 6 6 PRO HD2 H 3.837 0.008 2 32 6 6 PRO HD3 H 3.835 0.006 2 33 6 6 PRO C C 173.222 . 1 34 6 6 PRO CA C 62.616 0.085 1 35 6 6 PRO CB C 32.055 0.105 1 36 6 6 PRO CG C 27.891 0.057 1 37 6 6 PRO CD C 50.047 0.004 1 38 7 7 SER H H 8.878 0.001 1 39 7 7 SER HA H 4.875 0.01 1 40 7 7 SER HB2 H 3.959 0.009 2 41 7 7 SER HB3 H 3.761 0.005 2 42 7 7 SER C C 173.017 . 1 43 7 7 SER CA C 57.645 0.041 1 44 7 7 SER CB C 67.447 0.085 1 45 7 7 SER N N 113.066 0.028 1 46 8 8 ASN H H 9.081 0.005 1 47 8 8 ASN HA H 4.227 0.008 1 48 8 8 ASN HB2 H 2.934 0.007 2 49 8 8 ASN HB3 H 2.620 0.013 2 50 8 8 ASN HD21 H 7.292 0.001 1 51 8 8 ASN HD22 H 6.847 0.001 1 52 8 8 ASN C C 173.086 . 1 53 8 8 ASN CA C 54.127 0.094 1 54 8 8 ASN CB C 37.505 0.073 1 55 8 8 ASN CG C 178.260 0.012 1 56 8 8 ASN N N 116.637 0.043 1 57 8 8 ASN ND2 N 112.043 0.015 1 58 9 9 LEU H H 8.072 0.005 1 59 9 9 LEU HA H 4.707 0.009 1 60 9 9 LEU HB2 H 1.657 0.007 2 61 9 9 LEU HB3 H 1.158 0.011 2 62 9 9 LEU HG H 1.008 0.003 1 63 9 9 LEU HD1 H 0.527 0.001 2 64 9 9 LEU HD2 H 0.676 0.004 2 65 9 9 LEU C C 177.373 . 1 66 9 9 LEU CA C 55.634 0.048 1 67 9 9 LEU CB C 42.204 0.072 1 68 9 9 LEU CG C 26.615 0.089 1 69 9 9 LEU CD1 C 26.813 0.094 2 70 9 9 LEU CD2 C 24.160 . 2 71 9 9 LEU N N 121.789 0.081 1 72 10 10 ARG H H 9.224 0.002 1 73 10 10 ARG HA H 4.597 0.008 1 74 10 10 ARG HB2 H 1.595 0.017 2 75 10 10 ARG HB3 H 1.656 0.026 2 76 10 10 ARG HG2 H 1.531 0.017 1 77 10 10 ARG HG3 H 1.531 0.017 1 78 10 10 ARG HD2 H 3.120 0.019 1 79 10 10 ARG HD3 H 3.120 0.019 1 80 10 10 ARG C C 174.172 . 1 81 10 10 ARG CA C 54.678 0.084 1 82 10 10 ARG CB C 33.965 0.055 1 83 10 10 ARG CG C 27.128 0.075 1 84 10 10 ARG CD C 43.757 0.042 1 85 10 10 ARG N N 127.902 0.049 1 86 11 11 PHE H H 8.734 0.001 1 87 11 11 PHE HA H 5.181 0.004 1 88 11 11 PHE HB2 H 2.939 0.023 2 89 11 11 PHE HB3 H 2.880 0.021 2 90 11 11 PHE HD1 H 7.109 0.002 1 91 11 11 PHE HD2 H 7.109 0.002 1 92 11 11 PHE HE1 H 7.221 0.004 1 93 11 11 PHE HE2 H 7.221 0.004 1 94 11 11 PHE C C 176.165 . 1 95 11 11 PHE CA C 56.803 0.051 1 96 11 11 PHE CB C 40.421 0.017 1 97 11 11 PHE CD1 C 132.003 0.35 1 98 11 11 PHE CD2 C 132.003 0.35 1 99 11 11 PHE CE1 C 131.548 0.492 1 100 11 11 PHE CE2 C 131.548 0.492 1 101 11 11 PHE N N 119.496 0.051 1 102 12 12 LEU H H 8.811 0.003 1 103 12 12 LEU HA H 4.423 0.005 1 104 12 12 LEU HB2 H 1.540 0.026 2 105 12 12 LEU HB3 H 1.625 0.022 2 106 12 12 LEU HG H 1.416 0.013 1 107 12 12 LEU HD1 H 0.815 0.004 2 108 12 12 LEU HD2 H 0.777 0.008 2 109 12 12 LEU C C 176.462 . 1 110 12 12 LEU CA C 55.157 0.066 1 111 12 12 LEU CB C 43.558 0.06 1 112 12 12 LEU CG C 27.432 0.083 1 113 12 12 LEU CD1 C 24.765 0.068 2 114 12 12 LEU CD2 C 23.449 0.075 2 115 12 12 LEU N N 124.785 0.039 1 116 13 13 ALA H H 8.197 0.003 1 117 13 13 ALA HA H 4.651 0.004 1 118 13 13 ALA HB H 1.382 0.003 1 119 13 13 ALA C C 176.607 . 1 120 13 13 ALA CA C 52.539 0.085 1 121 13 13 ALA CB C 19.766 0.092 1 122 13 13 ALA N N 122.936 0.057 1 123 14 14 THR H H 8.330 0.004 1 124 14 14 THR HA H 4.649 0.005 1 125 14 14 THR HB H 4.154 0.004 1 126 14 14 THR HG2 H 1.189 0.006 1 127 14 14 THR C C 174.074 . 1 128 14 14 THR CA C 61.624 0.041 1 129 14 14 THR CB C 70.162 0.05 1 130 14 14 THR CG2 C 21.680 0.152 1 131 14 14 THR N N 116.645 0.037 1 132 15 15 THR H H 8.601 0.001 1 133 15 15 THR HA H 4.780 0.004 1 134 15 15 THR HB H 4.589 0.005 1 135 15 15 THR HG2 H 1.189 0.003 1 136 15 15 THR CA C 60.154 0.046 1 137 15 15 THR CB C 69.412 0.049 1 138 15 15 THR CG2 C 21.503 0.003 1 139 15 15 THR N N 116.002 0.047 1 140 16 16 PRO HA H 4.562 0.01 1 141 16 16 PRO HB2 H 2.417 0.01 2 142 16 16 PRO HB3 H 1.767 0.007 2 143 16 16 PRO HG2 H 2.007 0.029 2 144 16 16 PRO HG3 H 2.120 0.003 2 145 16 16 PRO C C 175.556 . 1 146 16 16 PRO CA C 64.989 0.075 1 147 16 16 PRO CB C 32.181 0.048 1 148 16 16 PRO CG C 28.323 0.002 1 149 17 17 ASN H H 7.791 0.003 1 150 17 17 ASN HA H 4.733 0.014 1 151 17 17 ASN HB2 H 3.035 0.01 2 152 17 17 ASN HB3 H 2.764 0.008 2 153 17 17 ASN HD21 H 7.595 0.003 1 154 17 17 ASN HD22 H 6.976 0.01 1 155 17 17 ASN C C 174.165 . 1 156 17 17 ASN CA C 52.144 0.058 1 157 17 17 ASN CB C 40.690 0.079 1 158 17 17 ASN CG C 178.077 0.005 1 159 17 17 ASN N N 108.905 0.049 1 160 17 17 ASN ND2 N 110.759 0.065 1 161 18 18 SER H H 7.750 0.004 1 162 18 18 SER HA H 5.324 0.006 1 163 18 18 SER HB2 H 3.682 0.005 2 164 18 18 SER HB3 H 3.682 0.005 2 165 18 18 SER C C 171.572 . 1 166 18 18 SER CA C 57.340 0.055 1 167 18 18 SER CB C 67.117 0.039 1 168 18 18 SER N N 113.572 0.052 1 169 19 19 LEU H H 8.538 0.012 1 170 19 19 LEU HA H 4.876 0.003 1 171 19 19 LEU HB2 H 1.330 0.018 2 172 19 19 LEU HB3 H 1.384 0.016 2 173 19 19 LEU HG H 0.618 0.007 1 174 19 19 LEU HD1 H 0.759 0.009 1 175 19 19 LEU C C 174.082 . 1 176 19 19 LEU CA C 53.775 0.059 1 177 19 19 LEU CB C 47.728 0.028 1 178 19 19 LEU CG C 25.964 0.02 1 179 19 19 LEU CD1 C 24.906 0.014 1 180 19 19 LEU N N 119.027 0.063 1 181 20 20 LEU H H 8.861 0.001 1 182 20 20 LEU HA H 5.094 0.008 1 183 20 20 LEU HB2 H 1.894 0.008 2 184 20 20 LEU HB3 H 1.378 0.01 2 185 20 20 LEU HG H 1.375 0.001 1 186 20 20 LEU HD1 H 0.763 0.011 1 187 20 20 LEU C C 175.590 . 1 188 20 20 LEU CA C 54.713 0.054 1 189 20 20 LEU CB C 43.398 0.089 1 190 20 20 LEU CG C 28.040 0.158 1 191 20 20 LEU CD1 C 25.761 0.067 1 192 20 20 LEU N N 126.542 0.06 1 193 21 21 VAL H H 9.045 0.004 1 194 21 21 VAL HA H 5.097 0.013 1 195 21 21 VAL HB H 2.025 0.005 1 196 21 21 VAL HG1 H 0.806 0.014 2 197 21 21 VAL HG2 H 0.929 0.002 2 198 21 21 VAL C C 173.570 . 1 199 21 21 VAL CA C 59.103 0.064 1 200 21 21 VAL CB C 34.571 0.056 1 201 21 21 VAL CG1 C 22.660 0.086 2 202 21 21 VAL CG2 C 20.244 0.005 2 203 21 21 VAL N N 124.396 0.052 1 204 22 22 SER H H 8.777 0.004 1 205 22 22 SER HA H 5.220 0.007 1 206 22 22 SER HB2 H 3.743 0.005 2 207 22 22 SER HB3 H 3.413 0.009 2 208 22 22 SER C C 172.424 . 1 209 22 22 SER CA C 56.075 0.135 1 210 22 22 SER CB C 66.677 0.066 1 211 22 22 SER N N 116.972 0.048 1 212 23 23 TRP H H 7.672 0.001 1 213 23 23 TRP HA H 5.145 0.006 1 214 23 23 TRP HB2 H 3.055 0.006 2 215 23 23 TRP HB3 H 2.889 0.018 2 216 23 23 TRP HD1 H 6.568 0.006 1 217 23 23 TRP HE1 H 8.505 0.002 1 218 23 23 TRP HZ2 H 5.990 0.005 1 219 23 23 TRP HH2 H 6.209 0.006 1 220 23 23 TRP C C 173.538 . 1 221 23 23 TRP CA C 56.998 0.042 1 222 23 23 TRP CB C 30.758 0.028 1 223 23 23 TRP CD1 C 124.553 0.0 1 224 23 23 TRP CZ2 C 113.653 0.08 1 225 23 23 TRP CH2 C 123.163 0.029 1 226 23 23 TRP N N 119.090 0.045 1 227 23 23 TRP NE1 N 125.387 0.058 1 228 24 24 GLN H H 9.269 0.004 1 229 24 24 GLN HA H 4.943 0.005 1 230 24 24 GLN HB2 H 2.106 0.021 2 231 24 24 GLN HB3 H 2.186 0.013 2 232 24 24 GLN HG2 H 2.444 0.015 2 233 24 24 GLN HG3 H 2.446 0.015 2 234 24 24 GLN HE21 H 6.872 0.003 1 235 24 24 GLN HE22 H 7.618 0.002 1 236 24 24 GLN CA C 52.065 0.053 1 237 24 24 GLN CB C 29.350 0.135 1 238 24 24 GLN CG C 33.675 0.145 1 239 24 24 GLN CD C 180.39 0.014 1 240 24 24 GLN N N 118.839 0.054 1 241 24 24 GLN NE2 N 112.625 0.042 1 242 25 25 PRO HA H 4.946 0.002 1 243 25 25 PRO HB2 H 2.599 0.004 2 244 25 25 PRO HB3 H 2.149 0.004 2 245 25 25 PRO HG2 H 2.113 0.002 2 246 25 25 PRO HG3 H 2.116 0.005 2 247 25 25 PRO HD2 H 3.837 0.024 2 248 25 25 PRO HD3 H 3.889 0.012 2 249 25 25 PRO CA C 61.932 0.048 1 250 25 25 PRO CB C 31.562 0.024 1 251 25 25 PRO CG C 27.729 0.046 1 252 25 25 PRO CD C 51.288 0.011 1 253 26 26 PRO HA H 4.531 0.004 1 254 26 26 PRO HB2 H 2.085 0.006 2 255 26 26 PRO HB3 H 1.934 0.002 2 256 26 26 PRO HG2 H 1.661 0.004 1 257 26 26 PRO HG3 H 1.661 0.004 1 258 26 26 PRO HD2 H 3.949 0.009 2 259 26 26 PRO HD3 H 3.688 0.01 2 260 26 26 PRO C C 175.912 . 1 261 26 26 PRO CA C 62.149 0.048 1 262 26 26 PRO CB C 32.199 0.017 1 263 26 26 PRO CG C 27.702 0.002 1 264 26 26 PRO CD C 50.756 0.037 1 265 27 27 ARG H H 10.038 0.007 1 266 27 27 ARG HA H 4.237 0.02 1 267 27 27 ARG HB2 H 1.827 0.009 2 268 27 27 ARG HB3 H 1.852 0.011 2 269 27 27 ARG HG2 H 1.675 0.013 2 270 27 27 ARG HG3 H 1.737 0.023 2 271 27 27 ARG HD2 H 3.229 0.003 2 272 27 27 ARG HD3 H 3.229 0.003 2 273 27 27 ARG C C 177.471 . 1 274 27 27 ARG CA C 57.137 0.041 1 275 27 27 ARG CB C 29.732 0.058 1 276 27 27 ARG CG C 27.626 0.075 1 277 27 27 ARG CD C 43.399 0.007 1 278 27 27 ARG N N 123.402 0.043 1 279 28 28 ALA H H 8.038 0.004 1 280 28 28 ALA HA H 4.263 0.002 1 281 28 28 ALA HB H 1.334 0.004 1 282 28 28 ALA CA C 51.586 0.067 1 283 28 28 ALA CB C 20.547 0.029 1 284 28 28 ALA N N 122.003 0.054 1 285 29 29 ARG HA H 4.296 0.004 1 286 29 29 ARG HB2 H 1.752 0.005 2 287 29 29 ARG HB3 H 1.752 0.005 2 288 29 29 ARG HG2 H 1.559 0.0 1 289 29 29 ARG HG3 H 1.559 0.0 1 290 29 29 ARG HD2 H 3.235 0.003 1 291 29 29 ARG HD3 H 3.235 0.003 1 292 29 29 ARG C C 176.048 . 1 293 29 29 ARG CA C 56.609 0.028 1 294 29 29 ARG CB C 29.635 0.065 1 295 29 29 ARG CG C 27.285 0.001 1 296 30 30 ILE H H 7.896 0.003 1 297 30 30 ILE HA H 4.721 0.006 1 298 30 30 ILE HB H 2.361 0.006 1 299 30 30 ILE HG12 H 1.170 0.011 2 300 30 30 ILE HG13 H 1.137 0.0 2 301 30 30 ILE HG2 H 0.752 0.007 1 302 30 30 ILE HD1 H 0.606 0.003 1 303 30 30 ILE C C 176.520 . 1 304 30 30 ILE CA C 60.018 0.043 1 305 30 30 ILE CB C 41.439 0.019 1 306 30 30 ILE CG1 C 25.618 0.042 1 307 30 30 ILE CG2 C 19.186 0.106 1 308 30 30 ILE CD1 C 14.677 0.037 1 309 30 30 ILE N N 117.628 0.067 1 310 31 31 THR H H 9.453 0.003 1 311 31 31 THR HA H 4.540 0.007 1 312 31 31 THR HB H 4.511 0.009 1 313 31 31 THR HG2 H 1.171 0.013 1 314 31 31 THR C C 174.972 . 1 315 31 31 THR CA C 61.895 0.083 1 316 31 31 THR CB C 69.448 0.096 1 317 31 31 THR CG2 C 21.472 0.056 1 318 31 31 THR N N 108.835 0.047 1 319 32 32 GLY H H 7.387 0.005 1 320 32 32 GLY HA2 H 4.460 0.011 2 321 32 32 GLY HA3 H 3.658 0.01 2 322 32 32 GLY C C 169.059 . 1 323 32 32 GLY CA C 45.057 0.06 1 324 32 32 GLY N N 108.752 0.039 1 325 33 33 TYR H H 7.808 0.001 1 326 33 33 TYR HA H 5.478 0.005 1 327 33 33 TYR HB2 H 2.640 0.009 2 328 33 33 TYR HB3 H 2.344 0.009 2 329 33 33 TYR HD1 H 6.725 0.006 1 330 33 33 TYR HD2 H 6.725 0.006 1 331 33 33 TYR C C 174.577 . 1 332 33 33 TYR CA C 57.095 0.026 1 333 33 33 TYR CB C 43.384 0.039 1 334 33 33 TYR CD1 C 133.359 0.002 1 335 33 33 TYR CD2 C 133.359 0.002 1 336 33 33 TYR N N 115.043 0.048 1 337 34 34 ILE H H 8.937 0.006 1 338 34 34 ILE HA H 4.321 0.01 1 339 34 34 ILE HB H 1.390 0.006 1 340 34 34 ILE HG12 H 1.567 0.003 2 341 34 34 ILE HG13 H 1.567 0.007 2 342 34 34 ILE HG2 H 0.766 0.006 1 343 34 34 ILE C C 175.284 . 1 344 34 34 ILE CA C 61.003 0.059 1 345 34 34 ILE CB C 42.750 0.046 1 346 34 34 ILE CG1 C 27.639 0.079 1 347 34 34 ILE CG2 C 17.258 0.084 1 348 34 34 ILE CD1 C 14.942 . 1 349 34 34 ILE N N 117.366 0.043 1 350 35 35 ILE H H 9.103 0.004 1 351 35 35 ILE HA H 5.320 0.008 1 352 35 35 ILE HB H 1.654 0.006 1 353 35 35 ILE HG12 H 1.220 0.013 1 354 35 35 ILE HG13 H 1.220 0.013 1 355 35 35 ILE HG2 H 0.772 0.006 1 356 35 35 ILE HD1 H 0.498 0.005 1 357 35 35 ILE C C 175.488 . 1 358 35 35 ILE CA C 59.507 0.063 1 359 35 35 ILE CB C 39.540 0.027 1 360 35 35 ILE CG1 C 27.663 0.013 1 361 35 35 ILE CG2 C 17.275 . 1 362 35 35 ILE CD1 C 14.657 0.043 1 363 35 35 ILE N N 125.456 0.053 1 364 36 36 LYS H H 9.172 0.004 1 365 36 36 LYS HA H 5.742 0.006 1 366 36 36 LYS HB2 H 1.520 0.006 1 367 36 36 LYS HB3 H 1.520 0.006 1 368 36 36 LYS HG2 H 1.248 0.008 2 369 36 36 LYS HG3 H 1.129 0.002 2 370 36 36 LYS HD2 H 1.255 0.004 1 371 36 36 LYS HD3 H 1.255 0.004 1 372 36 36 LYS HE2 H 2.270 0.003 2 373 36 36 LYS HE3 H 2.403 0.01 2 374 36 36 LYS C C 175.046 . 1 375 36 36 LYS CA C 53.509 0.036 1 376 36 36 LYS CB C 36.988 0.067 1 377 36 36 LYS CG C 25.734 0.06 1 378 36 36 LYS CD C 29.725 0.049 1 379 36 36 LYS CE C 41.545 0.08 1 380 36 36 LYS N N 124.335 0.047 1 381 37 37 TYR H H 9.066 0.003 1 382 37 37 TYR HA H 6.205 0.005 1 383 37 37 TYR HB2 H 2.923 0.012 2 384 37 37 TYR HB3 H 2.740 0.008 2 385 37 37 TYR HD1 H 6.788 0.006 1 386 37 37 TYR HD2 H 6.788 0.006 1 387 37 37 TYR HE1 H 6.575 0.007 1 388 37 37 TYR HE2 H 6.575 0.007 1 389 37 37 TYR C C 174.398 . 1 390 37 37 TYR CA C 55.276 0.033 1 391 37 37 TYR CB C 41.902 0.056 1 392 37 37 TYR CD1 C 133.889 0.08 1 393 37 37 TYR CD2 C 133.889 0.08 1 394 37 37 TYR CE1 C 118.049 . 1 395 37 37 TYR CE2 C 118.049 . 1 396 37 37 TYR N N 116.596 0.041 1 397 38 38 GLU H H 9.430 0.002 1 398 38 38 GLU HA H 5.051 0.006 1 399 38 38 GLU HB2 H 2.218 0.006 2 400 38 38 GLU HB3 H 1.949 0.011 2 401 38 38 GLU C C 173.461 . 1 402 38 38 GLU CA C 54.619 0.038 1 403 38 38 GLU CB C 35.370 0.103 1 404 38 38 GLU CG C 37.382 . 1 405 38 38 GLU N N 122.368 0.062 1 406 39 39 LYS H H 8.304 0.004 1 407 39 39 LYS HA H 4.943 0.002 1 408 39 39 LYS HB2 H 1.333 0.009 2 409 39 39 LYS HB3 H 1.563 0.008 2 410 39 39 LYS HG2 H 1.327 0.01 2 411 39 39 LYS HG3 H 1.128 0.009 2 412 39 39 LYS HD2 H 1.603 0.0 1 413 39 39 LYS HD3 H 1.603 0.0 1 414 39 39 LYS HE2 H 3.001 0.018 2 415 39 39 LYS HE3 H 2.973 0.002 2 416 39 39 LYS CA C 52.913 0.036 1 417 39 39 LYS CB C 32.924 0.052 1 418 39 39 LYS CG C 23.791 0.104 1 419 39 39 LYS CD C 30.434 . 1 420 39 39 LYS CE C 42.474 0.105 1 421 39 39 LYS N N 124.474 0.06 1 422 40 40 PRO HA H 4.338 0.002 1 423 40 40 PRO HB2 H 2.295 0.002 2 424 40 40 PRO HB3 H 1.827 0.001 2 425 40 40 PRO HG2 H 1.955 0.003 2 426 40 40 PRO HG3 H 2.117 0.002 2 427 40 40 PRO HD2 H 3.434 0.003 2 428 40 40 PRO HD3 H 4.082 0.004 2 429 40 40 PRO C C 178.614 . 1 430 40 40 PRO CA C 64.485 0.046 1 431 40 40 PRO CB C 31.638 0.018 1 432 40 40 PRO CG C 28.166 0.014 1 433 40 40 PRO CD C 50.808 0.028 1 434 41 41 GLY H H 8.897 0.021 1 435 41 41 GLY HA2 H 4.272 0.01 2 436 41 41 GLY HA3 H 3.730 0.017 2 437 41 41 GLY C C 174.114 . 1 438 41 41 GLY CA C 45.689 0.068 1 439 41 41 GLY N N 113.269 0.053 1 440 42 42 SER H H 8.137 0.003 1 441 42 42 SER HA H 5.144 0.006 1 442 42 42 SER HB2 H 3.771 0.005 2 443 42 42 SER HB3 H 3.936 0.004 2 444 42 42 SER CA C 56.499 0.081 1 445 42 42 SER CB C 65.117 0.042 1 446 42 42 SER N N 116.488 0.074 1 447 43 43 PRO HA H 4.770 0.001 1 448 43 43 PRO HB2 H 2.416 0.002 2 449 43 43 PRO HB3 H 2.415 0.002 2 450 43 43 PRO HG2 H 2.032 0.0 1 451 43 43 PRO HG3 H 2.032 0.0 1 452 43 43 PRO HD2 H 3.716 0.006 2 453 43 43 PRO HD3 H 3.895 0.002 2 454 43 43 PRO CA C 61.700 . 1 455 43 43 PRO CB C 30.857 . 1 456 43 43 PRO CG C 27.690 . 1 457 43 43 PRO CD C 50.713 0.101 1 458 44 44 PRO HA H 4.583 0.003 1 459 44 44 PRO HB2 H 2.023 0.007 2 460 44 44 PRO HB3 H 1.590 0.005 2 461 44 44 PRO HG2 H 1.949 0.001 1 462 44 44 PRO HG3 H 1.949 0.001 1 463 44 44 PRO HD2 H 3.875 0.002 2 464 44 44 PRO HD3 H 3.597 0.014 2 465 44 44 PRO C C 175.989 . 1 466 44 44 PRO CA C 62.737 0.013 1 467 44 44 PRO CB C 32.536 0.015 1 468 44 44 PRO CG C 27.066 0.002 1 469 44 44 PRO CD C 50.380 0.003 1 470 45 45 ARG H H 8.309 0.003 1 471 45 45 ARG HA H 4.524 0.007 1 472 45 45 ARG HB2 H 1.516 0.011 2 473 45 45 ARG HB3 H 0.857 0.004 2 474 45 45 ARG HG2 H 1.366 0.002 1 475 45 45 ARG HG3 H 1.366 0.002 1 476 45 45 ARG HD2 H 3.184 0.004 1 477 45 45 ARG HD3 H 3.184 0.004 1 478 45 45 ARG C C 174.396 . 1 479 45 45 ARG CA C 54.067 0.039 1 480 45 45 ARG CB C 33.445 0.057 1 481 45 45 ARG CG C 27.012 0.017 1 482 45 45 ARG CD C 43.749 0.078 1 483 45 45 ARG N N 121.236 0.05 1 484 46 46 GLU H H 8.298 0.004 1 485 46 46 GLU HA H 5.244 0.005 1 486 46 46 GLU HB2 H 2.125 0.009 2 487 46 46 GLU HB3 H 1.858 0.019 2 488 46 46 GLU HG2 H 2.264 0.013 2 489 46 46 GLU HG3 H 2.108 0.01 2 490 46 46 GLU C C 177.749 . 1 491 46 46 GLU CA C 55.810 0.023 1 492 46 46 GLU CB C 32.456 0.166 1 493 46 46 GLU CG C 38.029 0.098 1 494 46 46 GLU N N 118.488 0.043 1 495 47 47 VAL H H 8.579 0.006 1 496 47 47 VAL HA H 4.153 0.007 1 497 47 47 VAL HB H 2.019 0.009 1 498 47 47 VAL HG1 H 1.047 0.011 2 499 47 47 VAL HG2 H 1.077 0.008 2 500 47 47 VAL C C 174.831 . 1 501 47 47 VAL CA C 63.769 0.071 1 502 47 47 VAL CB C 33.359 0.031 1 503 47 47 VAL CG1 C 21.001 0.036 2 504 47 47 VAL CG2 C 23.843 0.077 2 505 47 47 VAL N N 123.302 0.044 1 506 48 48 VAL H H 8.316 0.003 1 507 48 48 VAL HA H 4.432 0.009 1 508 48 48 VAL HB H 2.029 0.007 1 509 48 48 VAL HG1 H 0.950 0.023 2 510 48 48 VAL HG2 H 0.975 0.005 2 511 48 48 VAL CA C 58.759 0.06 1 512 48 48 VAL CB C 35.135 0.047 1 513 48 48 VAL CG1 C 20.397 0.003 2 514 48 48 VAL CG2 C 20.687 0.129 2 515 48 48 VAL N N 125.913 0.04 1 516 49 49 PRO HA H 4.797 0.002 1 517 49 49 PRO HB2 H 2.483 0.002 2 518 49 49 PRO HB3 H 2.155 0.001 2 519 49 49 PRO HG2 H 1.989 0.001 2 520 49 49 PRO HG3 H 1.904 0.002 2 521 49 49 PRO HD2 H 3.587 0.003 2 522 49 49 PRO HD3 H 3.663 0.002 2 523 49 49 PRO C C 176.007 . 1 524 49 49 PRO CA C 62.724 0.011 1 525 49 49 PRO CB C 34.688 0.037 1 526 49 49 PRO CG C 25.225 0.003 1 527 49 49 PRO CD C 50.056 0.0 1 528 50 50 ARG H H 8.693 0.001 1 529 50 50 ARG HA H 4.567 0.007 1 530 50 50 ARG HB2 H 2.443 0.004 2 531 50 50 ARG HB3 H 1.728 0.006 2 532 50 50 ARG HG2 H 2.287 0.006 2 533 50 50 ARG HG3 H 2.034 0.005 2 534 50 50 ARG HD2 H 3.185 0.006 2 535 50 50 ARG HD3 H 3.121 0.004 2 536 50 50 ARG CA C 55.966 0.118 1 537 50 50 ARG CB C 29.744 0.061 1 538 50 50 ARG CG C 27.723 0.066 1 539 50 50 ARG CD C 44.162 0.115 1 540 50 50 ARG N N 122.290 0.005 1 541 51 51 PRO HA H 4.567 0.003 1 542 51 51 PRO HB2 H 2.080 0.004 2 543 51 51 PRO HB3 H 2.544 0.003 2 544 51 51 PRO HG2 H 2.132 0.006 2 545 51 51 PRO HG3 H 2.132 0.005 2 546 51 51 PRO HD2 H 4.028 0.012 2 547 51 51 PRO HD3 H 3.679 0.01 2 548 51 51 PRO CA C 63.219 0.011 1 549 51 51 PRO CB C 32.125 0.03 1 550 51 51 PRO CG C 27.461 0.0 1 551 51 51 PRO CD C 50.613 0.014 1 552 52 52 ARG H H 8.175 0.0 1 553 52 52 ARG HA H 4.633 0.01 1 554 52 52 ARG HB2 H 2.197 0.005 2 555 52 52 ARG HB3 H 1.819 0.012 2 556 52 52 ARG HG2 H 1.962 0.013 2 557 52 52 ARG HG3 H 1.980 0.014 2 558 52 52 ARG HD2 H 3.368 0.008 1 559 52 52 ARG HD3 H 3.368 0.008 1 560 52 52 ARG CA C 54.568 0.054 1 561 52 52 ARG CB C 29.636 0.045 1 562 52 52 ARG CG C 27.787 0.053 1 563 52 52 ARG CD C 43.346 0.021 1 564 52 52 ARG N N 122.885 0.034 1 565 53 53 PRO HA H 4.270 0.003 1 566 53 53 PRO HB2 H 1.964 0.002 2 567 53 53 PRO HB3 H 2.035 0.004 2 568 53 53 PRO HG2 H 1.750 0.002 2 569 53 53 PRO HG3 H 2.146 0.003 2 570 53 53 PRO HD2 H 3.787 0.008 2 571 53 53 PRO HD3 H 3.787 0.007 2 572 53 53 PRO C C 177.439 . 1 573 53 53 PRO CA C 64.696 0.025 1 574 53 53 PRO CB C 31.890 0.137 1 575 53 53 PRO CG C 28.410 0.002 1 576 53 53 PRO CD C 50.009 0.137 1 577 54 54 GLY H H 8.377 0.003 1 578 54 54 GLY HA2 H 4.211 0.007 2 579 54 54 GLY HA3 H 4.005 0.008 2 580 54 54 GLY C C 174.387 . 1 581 54 54 GLY CA C 45.255 0.032 1 582 54 54 GLY N N 109.972 0.049 1 583 55 55 VAL H H 7.630 0.003 1 584 55 55 VAL HA H 4.342 0.005 1 585 55 55 VAL HB H 2.474 0.005 1 586 55 55 VAL HG1 H 1.199 0.006 2 587 55 55 VAL HG2 H 1.181 0.007 2 588 55 55 VAL C C 176.135 . 1 589 55 55 VAL CA C 62.148 0.083 1 590 55 55 VAL CB C 33.192 0.054 1 591 55 55 VAL CG1 C 20.830 0.061 2 592 55 55 VAL CG2 C 22.182 0.042 2 593 55 55 VAL N N 118.884 0.058 1 594 56 56 THR H H 8.312 0.005 1 595 56 56 THR HA H 3.302 0.003 1 596 56 56 THR HB H 4.218 0.003 1 597 56 56 THR HG2 H 0.842 0.007 1 598 56 56 THR C C 170.942 . 1 599 56 56 THR CA C 59.618 0.043 1 600 56 56 THR CB C 68.438 0.078 1 601 56 56 THR CG2 C 21.540 0.055 1 602 56 56 THR N N 112.006 0.043 1 603 57 57 GLU H H 6.523 0.002 1 604 57 57 GLU HA H 4.912 0.009 1 605 57 57 GLU HB2 H 1.661 0.036 2 606 57 57 GLU HB3 H 1.728 0.021 2 607 57 57 GLU HG2 H 1.933 0.018 1 608 57 57 GLU HG3 H 1.933 0.018 1 609 57 57 GLU C C 174.910 . 1 610 57 57 GLU CA C 54.120 0.044 1 611 57 57 GLU CB C 33.319 0.036 1 612 57 57 GLU CG C 35.258 0.082 1 613 57 57 GLU N N 115.319 0.041 1 614 58 58 ALA H H 9.001 0.005 1 615 58 58 ALA HA H 4.599 0.01 1 616 58 58 ALA HB H 1.382 0.003 1 617 58 58 ALA C C 174.959 . 1 618 58 58 ALA CA C 51.995 0.064 1 619 58 58 ALA CB C 22.255 0.055 1 620 58 58 ALA N N 120.594 0.047 1 621 59 59 THR H H 8.418 0.002 1 622 59 59 THR HA H 5.036 0.006 1 623 59 59 THR HB H 3.916 0.003 1 624 59 59 THR HG2 H 1.020 0.008 1 625 59 59 THR C C 173.764 . 1 626 59 59 THR CA C 62.084 0.065 1 627 59 59 THR CB C 69.754 0.047 1 628 59 59 THR CG2 C 21.579 0.018 1 629 59 59 THR N N 117.055 0.061 1 630 60 60 ILE H H 9.289 0.003 1 631 60 60 ILE HA H 4.099 0.007 1 632 60 60 ILE HB H 1.439 0.006 1 633 60 60 ILE HG12 H 0.713 0.023 2 634 60 60 ILE HG13 H 0.713 0.023 2 635 60 60 ILE HG2 H 0.075 0.004 1 636 60 60 ILE HD1 H 0.555 0.007 1 637 60 60 ILE C C 175.072 . 1 638 60 60 ILE CA C 61.085 0.029 1 639 60 60 ILE CB C 38.968 0.042 1 640 60 60 ILE CG1 C 26.908 0.021 1 641 60 60 ILE CG2 C 17.908 0.065 1 642 60 60 ILE CD1 C 14.505 0.033 1 643 60 60 ILE N N 128.596 0.092 1 644 61 61 THR H H 8.143 0.008 1 645 61 61 THR HA H 4.796 0.005 1 646 61 61 THR HB H 4.285 0.003 1 647 61 61 THR HG2 H 1.096 0.005 1 648 61 61 THR C C 174.338 . 1 649 61 61 THR CA C 60.040 0.076 1 650 61 61 THR CB C 71.247 0.071 1 651 61 61 THR CG2 C 21.585 0.055 1 652 61 61 THR N N 116.537 0.071 1 653 62 62 GLY H H 8.502 0.005 1 654 62 62 GLY HA2 H 3.880 0.023 2 655 62 62 GLY HA3 H 3.935 0.028 2 656 62 62 GLY C C 175.455 . 1 657 62 62 GLY CA C 46.376 0.036 1 658 62 62 GLY N N 107.182 0.05 1 659 63 63 LEU H H 7.990 0.004 1 660 63 63 LEU HA H 4.225 0.004 1 661 63 63 LEU HB2 H 1.074 0.011 2 662 63 63 LEU HB3 H 1.258 0.007 2 663 63 63 LEU HG H -0.008 0.007 1 664 63 63 LEU HD1 H -0.288 0.007 2 665 63 63 LEU HD2 H -0.288 0.007 2 666 63 63 LEU C C 176.171 . 1 667 63 63 LEU CA C 53.838 0.043 1 668 63 63 LEU CB C 40.948 0.015 1 669 63 63 LEU CG C 25.598 0.071 1 670 63 63 LEU CD1 C 19.972 0.006 2 671 63 63 LEU CD2 C 19.972 0.006 2 672 63 63 LEU N N 118.730 0.055 1 673 64 64 GLU H H 8.531 0.003 1 674 64 64 GLU HA H 4.693 0.001 1 675 64 64 GLU HB2 H 2.090 0.0 2 676 64 64 GLU HB3 H 2.002 0.004 2 677 64 64 GLU HG2 H 2.369 0.003 2 678 64 64 GLU HG3 H 2.368 0.0 2 679 64 64 GLU CA C 53.789 0.022 1 680 64 64 GLU CB C 30.611 0.001 1 681 64 64 GLU CG C 36.340 0.0 1 682 64 64 GLU N N 121.524 0.082 1 683 65 65 PRO HA H 4.780 0.012 1 684 65 65 PRO HB2 H 2.363 0.005 2 685 65 65 PRO HB3 H 1.956 0.005 2 686 65 65 PRO HG2 H 1.979 0.0 2 687 65 65 PRO HG3 H 1.980 0.004 2 688 65 65 PRO HD2 H 3.798 0.006 2 689 65 65 PRO HD3 H 3.726 0.002 2 690 65 65 PRO C C 178.748 . 1 691 65 65 PRO CA C 62.772 0.042 1 692 65 65 PRO CB C 32.982 0.024 1 693 65 65 PRO CG C 27.087 0.001 1 694 65 65 PRO CD C 50.830 0.002 1 695 66 66 GLY H H 8.220 0.005 1 696 66 66 GLY HA2 H 3.863 0.014 2 697 66 66 GLY HA3 H 3.901 0.012 2 698 66 66 GLY C C 174.708 . 1 699 66 66 GLY CA C 47.603 0.14 1 700 66 66 GLY N N 112.562 0.04 1 701 67 67 THR H H 8.035 0.005 1 702 67 67 THR HA H 4.341 0.014 1 703 67 67 THR HB H 3.870 0.006 1 704 67 67 THR HG2 H 0.635 0.003 1 705 67 67 THR C C 171.489 . 1 706 67 67 THR CA C 61.965 0.079 1 707 67 67 THR CB C 71.282 0.069 1 708 67 67 THR CG2 C 20.762 0.044 1 709 67 67 THR N N 116.901 0.053 1 710 68 68 GLU H H 8.604 0.003 1 711 68 68 GLU HA H 4.420 0.007 1 712 68 68 GLU HB2 H 2.010 0.004 2 713 68 68 GLU HB3 H 1.691 0.025 2 714 68 68 GLU C C 174.349 . 1 715 68 68 GLU CA C 56.189 0.015 1 716 68 68 GLU CB C 30.961 0.073 1 717 68 68 GLU CG C 37.679 . 1 718 68 68 GLU N N 126.343 0.055 1 719 69 69 TYR H H 8.618 0.005 1 720 69 69 TYR HA H 5.100 0.003 1 721 69 69 TYR HB2 H 2.713 0.007 2 722 69 69 TYR HB3 H 2.713 0.007 2 723 69 69 TYR HD1 H 7.087 0.006 1 724 69 69 TYR HD2 H 7.087 0.006 1 725 69 69 TYR C C 175.960 . 1 726 69 69 TYR CA C 58.190 0.067 1 727 69 69 TYR CB C 41.835 0.082 1 728 69 69 TYR CD1 C 133.408 0.026 1 729 69 69 TYR CD2 C 133.408 0.026 1 730 69 69 TYR N N 126.225 0.076 1 731 70 70 THR H H 9.154 0.005 1 732 70 70 THR HA H 4.816 0.015 1 733 70 70 THR HB H 4.103 0.005 1 734 70 70 THR HG2 H 0.791 0.004 1 735 70 70 THR C C 172.921 . 1 736 70 70 THR CA C 62.729 0.036 1 737 70 70 THR CB C 69.561 0.026 1 738 70 70 THR CG2 C 21.494 0.076 1 739 70 70 THR N N 117.948 0.042 1 740 71 71 ILE H H 9.308 0.003 1 741 71 71 ILE HA H 5.052 0.008 1 742 71 71 ILE HB H 1.810 0.012 1 743 71 71 ILE HG12 H 1.501 0.006 2 744 71 71 ILE HG13 H 1.413 0.009 2 745 71 71 ILE HG2 H 0.865 0.015 1 746 71 71 ILE HD1 H 0.796 0.004 1 747 71 71 ILE C C 172.866 . 1 748 71 71 ILE CA C 58.959 0.08 1 749 71 71 ILE CB C 40.035 0.108 1 750 71 71 ILE CG1 C 30.113 0.089 1 751 71 71 ILE CG2 C 18.995 0.123 1 752 71 71 ILE CD1 C 13.424 0.072 1 753 71 71 ILE N N 129.202 0.052 1 754 72 72 TYR H H 9.118 0.005 1 755 72 72 TYR HA H 5.205 0.008 1 756 72 72 TYR HB2 H 2.894 0.008 2 757 72 72 TYR HB3 H 2.475 0.002 2 758 72 72 TYR HD1 H 6.858 0.006 1 759 72 72 TYR HD2 H 6.858 0.006 1 760 72 72 TYR HE1 H 6.708 0.005 1 761 72 72 TYR HE2 H 6.708 0.005 1 762 72 72 TYR C C 175.137 . 1 763 72 72 TYR CA C 55.328 0.052 1 764 72 72 TYR CB C 40.831 0.049 1 765 72 72 TYR CD1 C 133.886 . 1 766 72 72 TYR CD2 C 133.886 . 1 767 72 72 TYR CE1 C 118.049 . 1 768 72 72 TYR CE2 C 118.049 . 1 769 72 72 TYR N N 122.363 0.06 1 770 73 73 VAL H H 9.468 0.009 1 771 73 73 VAL HA H 4.447 0.01 1 772 73 73 VAL HB H 1.624 0.005 1 773 73 73 VAL HG1 H 0.368 0.01 2 774 73 73 VAL HG2 H -0.525 0.01 2 775 73 73 VAL C C 175.070 . 1 776 73 73 VAL CA C 62.225 0.062 1 777 73 73 VAL CB C 32.751 0.073 1 778 73 73 VAL CG1 C 20.165 0.017 2 779 73 73 VAL CG2 C 19.167 0.034 2 780 73 73 VAL N N 122.663 0.078 1 781 74 74 ILE H H 9.115 0.003 1 782 74 74 ILE HA H 4.007 0.006 1 783 74 74 ILE HB H 1.682 0.005 1 784 74 74 ILE HG12 H 1.321 0.012 2 785 74 74 ILE HG13 H 1.316 0.013 2 786 74 74 ILE HG2 H 0.879 0.015 1 787 74 74 ILE HD1 H 0.750 0.005 1 788 74 74 ILE C C 175.022 . 1 789 74 74 ILE CA C 60.543 0.046 1 790 74 74 ILE CB C 42.720 0.044 1 791 74 74 ILE CG1 C 28.909 0.088 1 792 74 74 ILE CG2 C 17.786 0.111 1 793 74 74 ILE CD1 C 14.674 0.086 1 794 74 74 ILE N N 128.476 0.053 1 795 75 75 ALA H H 8.422 0.004 1 796 75 75 ALA HA H 4.644 0.006 1 797 75 75 ALA HB H 1.323 0.004 1 798 75 75 ALA C C 175.137 . 1 799 75 75 ALA CA C 50.964 0.109 1 800 75 75 ALA CB C 21.376 0.088 1 801 75 75 ALA N N 127.451 0.061 1 802 76 76 LEU H H 8.247 0.003 1 803 76 76 LEU HA H 5.056 0.005 1 804 76 76 LEU HB2 H 1.218 0.021 2 805 76 76 LEU HB3 H 1.259 0.012 2 806 76 76 LEU HG H 1.258 0.012 1 807 76 76 LEU HD1 H 0.685 0.01 2 808 76 76 LEU HD2 H 0.676 0.01 2 809 76 76 LEU C C 176.456 . 1 810 76 76 LEU CA C 53.311 0.099 1 811 76 76 LEU CB C 44.933 0.086 1 812 76 76 LEU CG C 27.291 0.029 1 813 76 76 LEU CD1 C 24.081 0.056 2 814 76 76 LEU CD2 C 25.104 0.354 2 815 76 76 LEU N N 120.319 0.06 1 816 77 77 LYS H H 8.505 0.004 1 817 77 77 LYS HA H 4.773 . 1 818 77 77 LYS HB2 H 1.605 . 2 819 77 77 LYS HB3 H 1.826 . 2 820 77 77 LYS HG2 H 1.325 . 1 821 77 77 LYS HG3 H 1.325 . 1 822 77 77 LYS CA C 56.029 0.026 1 823 77 77 LYS CB C 33.487 . 1 824 77 77 LYS N N 121.768 0.034 1 825 78 78 ASN HA H 4.068 0.009 1 826 78 78 ASN HB2 H 2.925 0.008 2 827 78 78 ASN HB3 H 3.148 0.004 2 828 78 78 ASN HD21 H 7.691 0.001 1 829 78 78 ASN HD22 H 7.009 0.001 1 830 78 78 ASN CA C 56.260 0.065 1 831 78 78 ASN CB C 37.023 0.049 1 832 78 78 ASN CG C 176.931 . 1 833 78 78 ASN ND2 N 113.666 0.05 1 834 79 79 ASN HA H 4.722 0.006 1 835 79 79 ASN HB2 H 2.882 0.007 2 836 79 79 ASN HB3 H 2.850 0.015 2 837 79 79 ASN HD21 H 6.990 0.0 1 838 79 79 ASN HD22 H 7.615 0.001 1 839 79 79 ASN C C 174.804 . 1 840 79 79 ASN CA C 53.969 0.036 1 841 79 79 ASN CB C 38.643 0.036 1 842 79 79 ASN CG C 177.824 . 1 843 79 79 ASN ND2 N 113.689 0.003 1 844 80 80 GLN H H 8.082 0.006 1 845 80 80 GLN HA H 4.405 0.009 1 846 80 80 GLN HB2 H 2.123 0.008 2 847 80 80 GLN HB3 H 2.123 0.008 2 848 80 80 GLN HG2 H 2.342 0.015 1 849 80 80 GLN HG3 H 2.342 0.015 1 850 80 80 GLN HE21 H 7.523 0.001 1 851 80 80 GLN HE22 H 6.907 0.002 1 852 80 80 GLN C C 174.847 . 1 853 80 80 GLN CA C 55.506 0.054 1 854 80 80 GLN CB C 30.481 0.053 1 855 80 80 GLN CG C 34.123 0.063 1 856 80 80 GLN CD C 180.30 . 1 857 80 80 GLN N N 121.105 0.061 1 858 80 80 GLN NE2 N 112.048 0.011 1 859 81 81 LYS H H 8.545 0.005 1 860 81 81 LYS HA H 4.943 0.004 1 861 81 81 LYS HB2 H 1.772 0.016 2 862 81 81 LYS HB3 H 1.607 0.01 2 863 81 81 LYS HG2 H 1.338 0.008 2 864 81 81 LYS HG3 H 1.200 0.006 2 865 81 81 LYS HD2 H 1.563 0.003 2 866 81 81 LYS HD3 H 1.602 0.003 2 867 81 81 LYS HE2 H 2.855 0.007 2 868 81 81 LYS HE3 H 2.879 0.005 2 869 81 81 LYS C C 176.841 . 1 870 81 81 LYS CA C 55.347 0.082 1 871 81 81 LYS CB C 35.222 0.08 1 872 81 81 LYS CG C 25.161 0.063 1 873 81 81 LYS CD C 29.671 0.06 1 874 81 81 LYS CE C 42.046 0.059 1 875 81 81 LYS N N 122.958 0.038 1 876 82 82 SER H H 8.892 0.006 1 877 82 82 SER HA H 4.315 0.003 1 878 82 82 SER HB2 H 3.850 0.006 2 879 82 82 SER HB3 H 4.304 0.006 2 880 82 82 SER C C 174.139 . 1 881 82 82 SER CA C 58.192 0.08 1 882 82 82 SER CB C 66.452 0.05 1 883 82 82 SER N N 119.235 0.039 1 884 83 83 GLU H H 8.623 0.001 1 885 83 83 GLU HA H 4.499 0.004 1 886 83 83 GLU HB2 H 1.920 0.004 2 887 83 83 GLU HB3 H 2.124 0.004 2 888 83 83 GLU HG2 H 2.390 0.003 1 889 83 83 GLU HG3 H 2.390 0.003 1 890 83 83 GLU CA C 55.407 0.029 1 891 83 83 GLU CB C 29.107 0.004 1 892 83 83 GLU CG C 36.321 0.111 1 893 83 83 GLU N N 119.575 0.052 1 894 84 84 PRO HA H 4.547 0.004 1 895 84 84 PRO HB2 H 2.040 0.003 2 896 84 84 PRO HB3 H 1.830 0.003 2 897 84 84 PRO HG2 H 2.273 0.01 2 898 84 84 PRO HG3 H 2.159 0.003 2 899 84 84 PRO HD2 H 3.847 0.005 1 900 84 84 PRO HD3 H 3.847 0.005 1 901 84 84 PRO C C 176.218 . 1 902 84 84 PRO CA C 62.671 0.129 1 903 84 84 PRO CB C 32.204 0.005 1 904 84 84 PRO CG C 27.264 0.064 1 905 84 84 PRO CD C 50.066 0.004 1 906 85 85 LEU H H 8.950 0.002 1 907 85 85 LEU HA H 4.579 0.006 1 908 85 85 LEU HB2 H 1.875 0.008 2 909 85 85 LEU HB3 H 1.378 0.004 2 910 85 85 LEU HG H 1.335 0.011 1 911 85 85 LEU HD1 H 0.562 0.01 2 912 85 85 LEU HD2 H 1.058 0.008 2 913 85 85 LEU C C 174.992 . 1 914 85 85 LEU CA C 54.408 0.061 1 915 85 85 LEU CB C 42.809 0.057 1 916 85 85 LEU CG C 26.880 0.0 1 917 85 85 LEU CD1 C 26.848 0.032 2 918 85 85 LEU CD2 C 22.102 0.065 2 919 85 85 LEU N N 126.601 0.046 1 920 86 86 ILE H H 8.378 0.007 1 921 86 86 ILE HA H 5.307 0.009 1 922 86 86 ILE HB H 1.420 0.006 1 923 86 86 ILE HG12 H 0.661 0.005 2 924 86 86 ILE HG13 H 0.671 0.003 2 925 86 86 ILE HG2 H 0.475 0.007 1 926 86 86 ILE HD1 H 0.851 0.006 1 927 86 86 ILE C C 177.023 . 1 928 86 86 ILE CA C 60.095 0.04 1 929 86 86 ILE CB C 41.192 0.128 1 930 86 86 ILE CG1 C 27.810 0.062 1 931 86 86 ILE CG2 C 17.032 0.032 1 932 86 86 ILE CD1 C 14.109 0.095 1 933 86 86 ILE N N 126.540 0.041 1 934 87 87 GLY H H 8.689 0.004 1 935 87 87 GLY HA2 H 3.850 0.011 2 936 87 87 GLY HA3 H 4.558 0.009 2 937 87 87 GLY C C 170.604 . 1 938 87 87 GLY CA C 44.941 0.082 1 939 87 87 GLY N N 114.132 0.043 1 940 88 88 ARG H H 8.537 0.008 1 941 88 88 ARG HA H 5.630 0.005 1 942 88 88 ARG HB2 H 1.576 0.027 2 943 88 88 ARG HB3 H 1.617 0.004 2 944 88 88 ARG HG2 H 1.477 0.005 1 945 88 88 ARG HG3 H 1.477 0.005 1 946 88 88 ARG HD2 H 3.030 0.005 1 947 88 88 ARG HD3 H 3.030 0.005 1 948 88 88 ARG C C 174.650 . 1 949 88 88 ARG CA C 54.800 0.057 1 950 88 88 ARG CB C 34.126 0.058 1 951 88 88 ARG CG C 27.579 0.06 1 952 88 88 ARG CD C 43.510 0.068 1 953 88 88 ARG N N 119.229 0.037 1 954 89 89 LYS H H 8.616 0.007 1 955 89 89 LYS HA H 4.190 0.003 1 956 89 89 LYS HB2 H 0.918 0.013 2 957 89 89 LYS HB3 H 0.148 0.005 2 958 89 89 LYS HG2 H 1.046 0.0 2 959 89 89 LYS HG3 H 0.810 0.002 2 960 89 89 LYS HD2 H 1.187 0.006 1 961 89 89 LYS HD3 H 1.187 0.006 1 962 89 89 LYS HE2 H 2.819 0.005 1 963 89 89 LYS HE3 H 2.819 0.005 1 964 89 89 LYS C C 173.270 . 1 965 89 89 LYS CA C 54.462 0.071 1 966 89 89 LYS CB C 35.306 0.037 1 967 89 89 LYS CG C 24.919 0.0 1 968 89 89 LYS CD C 28.054 0.096 1 969 89 89 LYS CE C 42.666 0.001 1 970 89 89 LYS N N 122.254 0.041 1 971 90 90 LYS H H 8.120 0.002 1 972 90 90 LYS HA H 5.228 0.008 1 973 90 90 LYS HB2 H 1.828 0.01 2 974 90 90 LYS HB3 H 1.593 0.011 2 975 90 90 LYS HG2 H 1.178 0.008 2 976 90 90 LYS HG3 H 1.593 0.007 2 977 90 90 LYS HE2 H 2.851 . 2 978 90 90 LYS HE3 H 2.853 . 2 979 90 90 LYS C C 176.876 . 1 980 90 90 LYS CA C 55.230 0.123 1 981 90 90 LYS CB C 34.341 0.064 1 982 90 90 LYS CG C 25.053 0.085 1 983 90 90 LYS CD C 29.735 . 1 984 90 90 LYS CE C 42.078 . 1 985 90 90 LYS N N 127.134 0.047 1 986 91 91 THR H H 8.702 0.003 1 987 91 91 THR HA H 4.026 0.003 1 988 91 91 THR HB H 4.755 0.003 1 989 91 91 THR HG2 H 1.132 0.005 1 990 91 91 THR CA C 62.834 0.028 1 991 91 91 THR CB C 70.238 0.042 1 992 91 91 THR CG2 C 23.774 0.048 1 993 91 91 THR N N 123.096 0.055 1 stop_ save_