data_4729 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13CA, 13CB, 13C' assignments of the EGF-like module pair 3-4 from vitamin K-dependent protein S ; _BMRB_accession_number 4729 _BMRB_flat_file_name bmr4729.str _Entry_type original _Submission_date 2000-04-28 _Accession_date 2000-05-01 _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 Muranyi Andreas . . 2 Evenas Johan . . 3 Stenberg Yvonne . . 4 Stenflo Johan . . 5 Drakenberg Torbjorn . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 831 "13C chemical shifts" 404 "15N chemical shifts" 170 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-11 original author . stop_ _Original_release_date 2000-05-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N and 13C assignments and secondary structure of the EGF-like module pair 3-4 from vitamin K-dependent protein S ; _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 Muranyi Andreas . . 2 Evenas Johan . . 3 Stenberg Yvonne . . 4 Stenflo Johan . . 5 Drakenberg Torbjorn . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume . _Journal_issue . _Journal_CSD . _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_system_pS_EGF_3-4 _Saveframe_category molecular_system _Mol_system_name 'EGF-like module pair 3-4 from human vitamin K-dependent protein S' _Abbreviation_common 'pS EGF 3-4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomer 1' $pS_EGF_3-4 'monomer 2' $pS_EGF_3-4 'Ca 1' $CA 'Ca 2' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'monomer 1' 1 'monomer 2' stop_ loop_ _Biological_function anticoagulant stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pS_EGF_3-4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'EGF-like module pair 3-4 from human vitamin K-dependent protein S' _Abbreviation_common 'pS EGF 3-4' _Molecular_mass . _Mol_thiol_state 'not reported' _Details ; The sequence of the protein in this study comprises residues 159-245 of human protein S with the addition of an N-terminal dipeptide (His - Met) derived from the His-tag. In the wild-type protein residues 178 and 217 are beta-hydroxylated aspargine (Hyn). The protein used in this study was expressed in E. coli with Asn in position 178 and 217. ; ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; HMKDVDECSLKPSICGTAVC KNIPGDFECECPEGYRYNLK SKSCEDIDECSENMCAQLCV NYPGGYTCYCDGKKGFKLAQ DQKSCEVVS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 157 HIS 2 158 MET 3 159 LYS 4 160 ASP 5 161 VAL 6 162 ASP 7 163 GLU 8 164 CYS 9 165 SER 10 166 LEU 11 167 LYS 12 168 PRO 13 169 SER 14 170 ILE 15 171 CYS 16 172 GLY 17 173 THR 18 174 ALA 19 175 VAL 20 176 CYS 21 177 LYS 22 178 ASN 23 179 ILE 24 180 PRO 25 181 GLY 26 182 ASP 27 183 PHE 28 184 GLU 29 185 CYS 30 186 GLU 31 187 CYS 32 188 PRO 33 189 GLU 34 190 GLY 35 191 TYR 36 192 ARG 37 193 TYR 38 194 ASN 39 195 LEU 40 196 LYS 41 197 SER 42 198 LYS 43 199 SER 44 200 CYS 45 201 GLU 46 202 ASP 47 203 ILE 48 204 ASP 49 205 GLU 50 206 CYS 51 207 SER 52 208 GLU 53 209 ASN 54 210 MET 55 211 CYS 56 212 ALA 57 213 GLN 58 214 LEU 59 215 CYS 60 216 VAL 61 217 ASN 62 218 TYR 63 219 PRO 64 220 GLY 65 221 GLY 66 222 TYR 67 223 THR 68 224 CYS 69 225 TYR 70 226 CYS 71 227 ASP 72 228 GLY 73 229 LYS 74 230 LYS 75 231 GLY 76 232 PHE 77 233 LYS 78 234 LEU 79 235 ALA 80 236 GLN 81 237 ASP 82 238 GLN 83 239 LYS 84 240 SER 85 241 CYS 86 242 GLU 87 243 VAL 88 244 VAL 89 245 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-20 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17338 EGF34 100.00 109 100.00 100.00 4.30e-57 BMRB 17462 EGF 100.00 109 100.00 100.00 4.30e-57 BMRB 4728 "EGF 3 module from human vitamin K-dependent protein S" 50.56 45 100.00 100.00 4.29e-22 PDB 1Z6C "Solution Structure Of An Egf Pair (Egf34) From Vitamin K- Dependent Protein S" 97.75 87 100.00 100.00 5.69e-54 GB EAW68856 "hCG1789240 [Homo sapiens]" 95.51 168 98.82 98.82 1.29e-50 REF XP_009444184 "PREDICTED: LOW QUALITY PROTEIN: vitamin K-dependent protein S-like [Pan troglodytes]" 97.75 671 97.70 97.70 3.30e-49 REF XP_014199791 "PREDICTED: vitamin K-dependent protein S [Pan paniscus]" 97.75 676 100.00 100.00 6.72e-52 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 10:53:37 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pS_EGF_3-4 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 $pS_EGF_3-4 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3) pLysS' . 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 $pS_EGF_3-4 1.5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $pS_EGF_3-4 . mM 0.5 1.5 '[U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $pS_EGF_3-4 . mM 1.2 1.9 '[U-99% 15N; U-99% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 98.0 _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varain _Model Unity-Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NOESY,_with_mixing_times_80_and_150_ms._1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY, with mixing times 80 and 150 ms.' _Sample_label . save_ save_1H_TOCSY,_with_DIPSI_isotropic_mixing_times_of_40_and_110_ms._2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY, with DIPSI isotropic mixing times of 40 and 110 ms.' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC,_with_a_DIPSI_mixing_sequence_(40-110_ms)_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC, with a DIPSI mixing sequence (40-110 ms)' _Sample_label . save_ save_1H-15N_NOESY-HSQC,_with_mixing_times_of_80_and_150_ms_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC, with mixing times of 80 and 150 ms' _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY, with mixing times 80 and 150 ms.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY, with DIPSI isotropic mixing times of 40 and 110 ms.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC, with a DIPSI mixing sequence (40-110 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC, with mixing times of 80 and 150 ms' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 309 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_pS_EGF_3-4_major_form _Saveframe_category assigned_chemical_shifts _Details 'Major form, in which the Lys 167 - Pro 168 peptide bond is trans.' loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'monomer 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 . 2 MET CA C 56.07 0.015 1 2 . 3 LYS CA C 56.83 0.015 1 3 . 3 LYS CB C 33.16 0.015 1 4 . 3 LYS H H 8.53 0.015 1 5 . 3 LYS HA H 4.30 0.015 1 6 . 3 LYS HB2 H 1.81 0.015 1 7 . 3 LYS HB3 H 1.81 0.015 1 8 . 3 LYS HG2 H 1.44 0.015 1 9 . 3 LYS HG3 H 1.44 0.015 1 10 . 3 LYS N N 122.47 0.015 1 11 . 4 ASP CA C 54.87 0.015 1 12 . 4 ASP CB C 41.52 0.015 1 13 . 4 ASP H H 8.30 0.015 1 14 . 4 ASP HA H 4.63 0.015 1 15 . 4 ASP HB2 H 2.65 0.015 1 16 . 4 ASP HB3 H 2.65 0.015 1 17 . 4 ASP N N 121.43 0.015 1 18 . 5 VAL CA C 62.02 0.015 1 19 . 5 VAL CB C 33.55 0.015 1 20 . 5 VAL H H 7.96 0.015 1 21 . 5 VAL HA H 4.10 0.015 1 22 . 5 VAL HB H 2.05 0.015 1 23 . 5 VAL HG1 H 0.88 0.015 1 24 . 5 VAL HG2 H 0.88 0.015 1 25 . 5 VAL N N 119.19 0.015 1 26 . 6 ASP CA C 52.95 0.015 1 27 . 6 ASP H H 8.30 0.015 1 28 . 6 ASP HA H 4.68 0.015 1 29 . 6 ASP HB2 H 2.57 0.015 2 30 . 6 ASP HB3 H 2.82 0.015 2 31 . 6 ASP N N 124.13 0.015 1 32 . 6 ASP C C 174.55 0.015 1 33 . 7 GLU CA C 59.47 0.015 1 34 . 7 GLU H H 8.59 0.015 1 35 . 7 GLU HA H 3.96 0.015 1 36 . 7 GLU HB2 H 1.92 0.015 1 37 . 7 GLU HB3 H 1.92 0.015 1 38 . 7 GLU HG2 H 2.27 0.015 1 39 . 7 GLU HG3 H 2.27 0.015 1 40 . 7 GLU N N 124.52 0.015 1 41 . 8 CYS CA C 57.11 0.015 1 42 . 8 CYS H H 8.37 0.015 1 43 . 8 CYS HA H 4.17 0.015 1 44 . 8 CYS HB2 H 2.97 0.015 1 45 . 8 CYS HB3 H 2.97 0.015 1 46 . 8 CYS N N 114.75 0.015 1 47 . 9 SER CA C 60.38 0.015 1 48 . 9 SER H H 7.68 0.015 1 49 . 9 SER HA H 4.25 0.015 1 50 . 9 SER HB2 H 3.82 0.015 1 51 . 9 SER HB3 H 3.82 0.015 1 52 . 9 SER N N 114.07 0.015 1 53 . 9 SER C C 175.58 0.015 1 54 . 10 LEU C C 170.61 0.015 1 55 . 10 LEU CA C 56.75 0.015 1 56 . 10 LEU CB C 42.98 0.015 1 57 . 10 LEU H H 7.44 0.015 1 58 . 10 LEU HA H 4.19 0.015 1 59 . 10 LEU HB2 H 1.57 0.015 2 60 . 10 LEU HB3 H 1.70 0.015 2 61 . 10 LEU HG H 1.65 0.015 1 62 . 10 LEU HD1 H 0.83 0.015 1 63 . 10 LEU HD2 H 0.83 0.015 1 64 . 10 LEU N N 120.75 0.015 1 65 . 11 LYS CA C 53.51 0.015 1 66 . 11 LYS CB C 33.24 0.015 1 67 . 11 LYS H H 7.45 0.015 1 68 . 11 LYS HA H 4.68 0.015 1 69 . 11 LYS HB2 H 1.59 0.015 4 70 . 11 LYS HB3 H 1.59 0.015 4 71 . 11 LYS HG2 H 1.25 0.015 1 72 . 11 LYS HG3 H 1.25 0.015 1 73 . 11 LYS HD2 H 1.59 0.015 4 74 . 11 LYS HD3 H 1.59 0.015 4 75 . 11 LYS N N 118.42 0.015 1 76 . 12 PRO C C 178.19 0.015 1 77 . 12 PRO CA C 64.26 0.015 1 78 . 12 PRO HA H 4.44 0.015 1 79 . 12 PRO HG2 H 1.96 0.015 1 80 . 12 PRO HG3 H 1.96 0.015 1 81 . 13 SER HB3 H 4.52 0.015 2 82 . 13 SER N N 113.13 0.015 1 83 . 13 SER C C 177.18 0.015 1 84 . 13 SER CA C 59.11 0.015 1 85 . 13 SER H H 8.37 0.015 1 86 . 13 SER HA H 4.66 0.015 1 87 . 13 SER HB2 H 4.01 0.015 2 88 . 14 ILE H H 7.76 0.015 1 89 . 14 ILE HA H 4.00 0.015 1 90 . 14 ILE HB H 1.80 0.015 1 91 . 14 ILE HG12 H 1.24 0.015 2 92 . 14 ILE HG13 H 1.62 0.015 2 93 . 14 ILE HG2 H 0.96 0.015 1 94 . 14 ILE HD1 H 0.64 0.015 1 95 . 14 ILE N N 124.20 0.015 1 96 . 14 ILE C C 176.00 0.015 1 97 . 14 ILE CA C 63.50 0.015 1 98 . 15 CYS H H 8.43 0.015 1 99 . 15 CYS HA H 5.10 0.015 1 100 . 15 CYS HB2 H 2.35 0.015 2 101 . 15 CYS HB3 H 2.87 0.015 2 102 . 15 CYS N N 117.92 0.015 1 103 . 15 CYS C C 175.42 0.015 1 104 . 15 CYS CA C 53.91 0.015 1 105 . 16 GLY H H 7.94 0.015 1 106 . 16 GLY HA2 H 3.75 0.015 2 107 . 16 GLY HA3 H 4.67 0.015 2 108 . 16 GLY N N 108.23 0.015 1 109 . 16 GLY C C 176.18 0.015 1 110 . 16 GLY CA C 47.59 0.015 1 111 . 17 THR H H 8.44 0.015 1 112 . 17 THR HA H 4.45 0.015 1 113 . 17 THR HG2 H 1.28 0.015 1 114 . 17 THR N N 116.87 0.015 1 115 . 17 THR C C 175.52 0.015 1 116 . 17 THR CA C 61.86 0.015 1 117 . 18 ALA H H 8.26 0.015 1 118 . 18 ALA HA H 4.58 0.015 1 119 . 18 ALA HB H 1.45 0.015 1 120 . 18 ALA N N 126.32 0.015 1 121 . 18 ALA C C 175.11 0.015 1 122 . 18 ALA CA C 51.74 0.015 1 123 . 18 ALA CB C 20.86 0.015 1 124 . 19 VAL H H 7.83 0.015 1 125 . 19 VAL HA H 4.01 0.015 1 126 . 19 VAL HB H 1.92 0.015 1 127 . 19 VAL HG1 H 0.86 0.015 2 128 . 19 VAL HG2 H 0.94 0.015 2 129 . 19 VAL N N 118.39 0.015 1 130 . 19 VAL C C 175.09 0.015 1 131 . 19 VAL CA C 62.67 0.015 1 132 . 19 VAL CB C 34.14 0.015 1 133 . 20 CYS H H 8.51 0.015 1 134 . 20 CYS HA H 5.06 0.015 1 135 . 20 CYS HB2 H 2.57 0.015 2 136 . 20 CYS HB3 H 3.04 0.015 2 137 . 20 CYS N N 127.15 0.015 1 138 . 21 LYS HA H 4.61 0.015 1 139 . 21 LYS HB2 H 1.82 0.015 1 140 . 21 LYS HB3 H 1.82 0.015 1 141 . 21 LYS HG2 H 1.28 0.015 2 142 . 21 LYS HG3 H 1.40 0.015 2 143 . 21 LYS HD2 H 1.64 0.015 1 144 . 21 LYS HD3 H 1.64 0.015 1 145 . 22 ASN H H 8.66 0.015 1 146 . 22 ASN HA H 4.87 0.015 1 147 . 22 ASN HB2 H 2.72 0.015 2 148 . 22 ASN HB3 H 2.81 0.015 2 149 . 22 ASN HD21 H 7.37 0.015 2 150 . 22 ASN HD22 H 7.45 0.015 2 151 . 22 ASN N N 123.55 0.015 1 152 . 22 ASN ND2 N 114.58 0.015 1 153 . 22 ASN C C 175.10 0.015 1 154 . 22 ASN CA C 54.87 0.015 1 155 . 23 ILE H H 7.91 0.015 1 156 . 23 ILE HA H 4.71 0.015 1 157 . 23 ILE HB H 1.94 0.015 1 158 . 23 ILE HG12 H 0.83 0.015 2 159 . 23 ILE HG13 H 0.95 0.015 2 160 . 23 ILE HG2 H 0.71 0.015 1 161 . 23 ILE HD1 H 0.55 0.015 1 162 . 23 ILE N N 119.84 0.015 1 163 . 23 ILE CA C 59.43 0.015 1 164 . 24 PRO HA H 4.32 0.015 1 165 . 25 GLY H H 8.81 0.015 1 166 . 25 GLY HA2 H 3.87 0.015 2 167 . 25 GLY HA3 H 4.05 0.015 2 168 . 25 GLY N N 114.69 0.015 1 169 . 25 GLY C C 176.58 0.015 1 170 . 25 GLY CA C 46.75 0.015 1 171 . 26 ASP H H 8.27 0.015 1 172 . 26 ASP HA H 4.87 0.015 1 173 . 26 ASP HB2 H 2.44 0.015 2 174 . 26 ASP HB3 H 2.54 0.015 2 175 . 26 ASP N N 121.13 0.015 1 176 . 26 ASP CA C 54.39 0.015 1 177 . 27 PHE H H 8.75 0.015 1 178 . 27 PHE HA H 5.28 0.015 1 179 . 27 PHE HB2 H 2.97 0.015 1 180 . 27 PHE HB3 H 2.97 0.015 1 181 . 27 PHE N N 117.41 0.015 1 182 . 27 PHE CA C 56.79 0.015 1 183 . 28 GLU H H 9.03 0.015 1 184 . 28 GLU HA H 4.36 0.015 1 185 . 28 GLU HB2 H 1.82 0.015 1 186 . 28 GLU HB3 H 1.82 0.015 1 187 . 28 GLU N N 119.53 0.015 1 188 . 28 GLU C C 174.07 0.015 1 189 . 29 CYS H H 8.14 0.015 1 190 . 29 CYS N N 120.16 0.015 1 191 . 30 GLU CA C 55.74 0.015 1 192 . 30 GLU H H 9.43 0.015 1 193 . 30 GLU HA H 4.54 0.015 1 194 . 30 GLU HB2 H 1.84 0.015 2 195 . 30 GLU HB3 H 1.96 0.015 2 196 . 30 GLU HG2 H 2.08 0.015 2 197 . 30 GLU HG3 H 2.21 0.015 2 198 . 30 GLU N N 123.98 0.015 1 199 . 30 GLU C C 174.87 0.015 1 200 . 31 CYS CA C 53.18 0.015 1 201 . 31 CYS H H 8.65 0.015 1 202 . 31 CYS HA H 5.28 0.015 1 203 . 31 CYS HB2 H 2.55 0.015 2 204 . 31 CYS HB3 H 2.95 0.015 2 205 . 31 CYS N N 122.04 0.015 1 206 . 32 PRO CA C 62.54 0.015 1 207 . 32 PRO CB C 32.48 0.015 1 208 . 32 PRO HA H 4.56 0.015 1 209 . 32 PRO HB2 H 1.82 0.015 2 210 . 32 PRO HD2 H 3.07 0.015 2 211 . 32 PRO C C 174.86 0.015 1 212 . 33 GLU CA C 58.60 0.015 1 213 . 33 GLU CB C 30.04 0.015 1 214 . 33 GLU H H 8.39 0.015 1 215 . 33 GLU HA H 4.17 0.015 1 216 . 33 GLU HB2 H 1.91 0.015 2 217 . 33 GLU HB3 H 2.08 0.015 2 218 . 33 GLU HG2 H 2.42 0.015 1 219 . 33 GLU HG3 H 2.42 0.015 1 220 . 33 GLU N N 119.92 0.015 1 221 . 33 GLU C C 177.39 0.015 1 222 . 34 GLY CA C 45.09 0.015 1 223 . 34 GLY H H 8.84 0.015 1 224 . 34 GLY HA2 H 3.42 0.015 2 225 . 34 GLY HA3 H 4.37 0.015 2 226 . 34 GLY N N 111.00 0.015 1 227 . 34 GLY C C 173.45 0.015 1 228 . 35 TYR CA C 56.89 0.015 1 229 . 35 TYR CB C 42.34 0.015 1 230 . 35 TYR H H 8.31 0.015 1 231 . 35 TYR HA H 5.17 0.015 1 232 . 35 TYR HB2 H 2.54 0.015 2 233 . 35 TYR HB3 H 3.10 0.015 2 234 . 35 TYR HD1 H 6.80 0.015 1 235 . 35 TYR HD2 H 6.80 0.015 1 236 . 35 TYR N N 117.95 0.015 1 237 . 35 TYR C C 174.13 0.015 1 238 . 36 ARG CA C 54.67 0.015 1 239 . 36 ARG CB C 34.65 0.015 1 240 . 36 ARG CG C 27.36 0.015 1 241 . 36 ARG CD C 44.11 0.015 1 242 . 36 ARG H H 9.41 0.015 1 243 . 36 ARG HA H 4.76 0.015 1 244 . 36 ARG HB2 H 1.72 0.015 1 245 . 36 ARG HB3 H 1.72 0.015 1 246 . 36 ARG HG2 H 1.59 0.015 1 247 . 36 ARG HG3 H 1.59 0.015 1 248 . 36 ARG HD2 H 3.19 0.015 1 249 . 36 ARG HD3 H 3.19 0.015 1 250 . 36 ARG HE H 7.15 0.015 1 251 . 36 ARG N N 118.42 0.015 1 252 . 36 ARG NE N 84.13 0.015 1 253 . 36 ARG C C 175.40 0.015 1 254 . 37 TYR CA C 59.70 0.015 1 255 . 37 TYR CB C 38.88 0.015 1 256 . 37 TYR H H 9.12 0.015 1 257 . 37 TYR HA H 4.50 0.015 1 258 . 37 TYR HB2 H 2.88 0.015 1 259 . 37 TYR HB3 H 2.88 0.015 1 260 . 37 TYR HD1 H 6.73 0.015 1 261 . 37 TYR HD2 H 6.73 0.015 1 262 . 37 TYR HE1 H 6.59 0.015 1 263 . 37 TYR HE2 H 6.59 0.015 1 264 . 37 TYR N N 127.38 0.015 1 265 . 37 TYR C C 174.42 0.015 1 266 . 38 ASN CA C 52.05 0.015 1 267 . 38 ASN CB C 39.59 0.015 1 268 . 38 ASN H H 8.29 0.015 1 269 . 38 ASN HA H 4.67 0.015 1 270 . 38 ASN HB2 H 2.28 0.015 1 271 . 38 ASN HB3 H 2.28 0.015 1 272 . 38 ASN HD21 H 6.78 0.015 2 273 . 38 ASN HD22 H 7.90 0.015 2 274 . 38 ASN N N 128.83 0.015 1 275 . 38 ASN ND2 N 113.52 0.015 1 276 . 38 ASN C C 174.81 0.015 1 277 . 39 LEU CA C 58.03 0.015 1 278 . 39 LEU CB C 42.76 0.015 1 279 . 39 LEU H H 8.35 0.015 1 280 . 39 LEU HA H 3.79 0.015 1 281 . 39 LEU HB2 H 1.74 0.015 1 282 . 39 LEU HB3 H 1.74 0.015 1 283 . 39 LEU HD1 H 1.04 0.015 1 284 . 39 LEU HD2 H 1.04 0.015 1 285 . 39 LEU N N 125.40 0.015 1 286 . 39 LEU C C 178.03 0.015 1 287 . 40 LYS CA C 58.85 0.015 1 288 . 40 LYS CB C 32.56 0.015 1 289 . 40 LYS H H 8.10 0.015 1 290 . 40 LYS HA H 4.11 0.015 1 291 . 40 LYS HB2 H 1.87 0.015 1 292 . 40 LYS HB3 H 1.87 0.015 1 293 . 40 LYS HG2 H 1.40 0.015 2 294 . 40 LYS HG3 H 1.50 0.015 2 295 . 40 LYS HD2 H 1.72 0.015 1 296 . 40 LYS HD3 H 1.72 0.015 1 297 . 40 LYS HE2 H 3.10 0.015 1 298 . 40 LYS HE3 H 3.10 0.015 1 299 . 40 LYS N N 117.43 0.015 1 300 . 40 LYS C C 177.96 0.015 1 301 . 41 SER CA C 57.95 0.015 1 302 . 41 SER CB C 64.53 0.015 1 303 . 41 SER H H 7.46 0.015 1 304 . 41 SER HA H 4.35 0.015 1 305 . 41 SER HB2 H 3.58 0.015 2 306 . 41 SER HB3 H 3.96 0.015 2 307 . 41 SER N N 111.49 0.015 1 308 . 41 SER C C 174.63 0.015 1 309 . 42 LYS CA C 57.49 0.015 1 310 . 42 LYS CB C 30.03 0.015 1 311 . 42 LYS H H 8.00 0.015 1 312 . 42 LYS HA H 3.83 0.015 1 313 . 42 LYS HB2 H 2.12 0.015 1 314 . 42 LYS HB3 H 2.12 0.015 1 315 . 42 LYS HG2 H 1.38 0.015 1 316 . 42 LYS HG3 H 1.38 0.015 1 317 . 42 LYS HD2 H 1.74 0.015 1 318 . 42 LYS HD3 H 1.74 0.015 1 319 . 42 LYS HE2 H 3.09 0.015 1 320 . 42 LYS HE3 H 3.09 0.015 1 321 . 42 LYS N N 121.65 0.015 1 322 . 42 LYS C C 174.84 0.015 1 323 . 43 SER CA C 56.73 0.015 1 324 . 43 SER CB C 66.84 0.015 1 325 . 43 SER H H 7.20 0.015 1 326 . 43 SER HA H 4.90 0.015 1 327 . 43 SER HB2 H 3.71 0.015 1 328 . 43 SER HB3 H 3.71 0.015 1 329 . 43 SER N N 109.47 0.015 1 330 . 43 SER C C 172.78 0.015 1 331 . 44 CYS CA C 55.24 0.015 1 332 . 44 CYS CB C 41.38 0.015 1 333 . 44 CYS H H 8.63 0.015 1 334 . 44 CYS HA H 5.16 0.015 1 335 . 44 CYS HB2 H 2.76 0.015 1 336 . 44 CYS HB3 H 2.76 0.015 1 337 . 44 CYS N N 118.70 0.015 1 338 . 44 CYS C C 174.30 0.015 1 339 . 45 GLU CA C 54.56 0.015 1 340 . 45 GLU CB C 33.20 0.015 1 341 . 45 GLU H H 9.16 0.015 1 342 . 45 GLU HA H 4.88 0.015 1 343 . 45 GLU HB2 H 1.96 0.015 2 344 . 45 GLU HB3 H 2.11 0.015 2 345 . 45 GLU HG2 H 2.25 0.015 1 346 . 45 GLU HG3 H 2.25 0.015 1 347 . 45 GLU N N 124.19 0.015 1 348 . 45 GLU C C 175.71 0.015 1 349 . 46 ASP CA C 55.82 0.015 1 350 . 46 ASP CB C 43.23 0.015 1 351 . 46 ASP H H 9.05 0.015 1 352 . 46 ASP HA H 3.98 0.015 1 353 . 46 ASP HB2 H 2.28 0.015 2 354 . 46 ASP HB3 H 2.39 0.015 2 355 . 46 ASP N N 122.87 0.015 1 356 . 46 ASP C C 176.18 0.015 1 357 . 47 ILE CA C 61.93 0.015 1 358 . 47 ILE CB C 40.22 0.015 1 359 . 47 ILE H H 7.70 0.015 1 360 . 47 ILE HA H 3.63 0.015 1 361 . 47 ILE HG12 H 1.31 0.015 1 362 . 47 ILE HG13 H 1.31 0.015 1 363 . 47 ILE HG2 H 0.62 0.015 1 364 . 47 ILE HD1 H 0.49 0.015 1 365 . 47 ILE N N 128.00 0.015 1 366 . 47 ILE C C 174.26 0.015 1 367 . 48 ASP CA C 51.14 0.015 1 368 . 48 ASP CB C 39.20 0.015 1 369 . 48 ASP H H 8.95 0.015 1 370 . 48 ASP HA H 4.81 0.015 1 371 . 48 ASP HB2 H 2.88 0.015 1 372 . 48 ASP HB3 H 2.88 0.015 1 373 . 48 ASP N N 127.77 0.015 1 374 . 48 ASP C C 176.68 0.015 1 375 . 49 GLU CA C 61.88 0.015 1 376 . 49 GLU CB C 27.48 0.015 1 377 . 49 GLU H H 9.20 0.015 1 378 . 49 GLU HA H 3.32 0.015 1 379 . 49 GLU N N 125.99 0.015 1 380 . 49 GLU C C 178.36 0.015 1 381 . 50 CYS CA C 54.12 0.015 1 382 . 50 CYS CB C 33.77 0.015 1 383 . 50 CYS H H 7.72 0.015 1 384 . 50 CYS HA H 4.55 0.015 1 385 . 50 CYS HB2 H 3.29 0.015 1 386 . 50 CYS HB3 H 3.29 0.015 1 387 . 50 CYS N N 114.24 0.015 1 388 . 50 CYS C C 179.11 0.015 1 389 . 51 SER CA C 60.47 0.015 1 390 . 51 SER CB C 63.66 0.015 1 391 . 51 SER H H 7.53 0.015 1 392 . 51 SER HA H 4.37 0.015 1 393 . 51 SER HB2 H 3.88 0.015 1 394 . 51 SER HB3 H 3.88 0.015 1 395 . 51 SER N N 117.80 0.015 1 396 . 51 SER C C 174.34 0.015 1 397 . 52 GLU CA C 55.87 0.015 1 398 . 52 GLU CB C 29.24 0.015 1 399 . 52 GLU H H 7.05 0.015 1 400 . 52 GLU HA H 4.35 0.015 1 401 . 52 GLU HB2 H 1.56 0.015 2 402 . 52 GLU HB3 H 2.00 0.015 2 403 . 52 GLU N N 118.96 0.015 1 404 . 52 GLU C C 175.35 0.015 1 405 . 53 ASN CA C 54.71 0.015 1 406 . 53 ASN CB C 37.02 0.015 1 407 . 53 ASN H H 7.86 0.015 1 408 . 53 ASN HA H 4.54 0.015 1 409 . 53 ASN HB2 H 2.72 0.015 2 410 . 53 ASN HB3 H 2.98 0.015 2 411 . 53 ASN HD21 H 6.70 0.015 2 412 . 53 ASN HD22 H 7.43 0.015 2 413 . 53 ASN N N 114.18 0.015 1 414 . 53 ASN ND2 N 112.31 0.015 1 415 . 53 ASN C C 175.09 0.015 1 416 . 54 MET CA C 57.07 0.015 1 417 . 54 MET CB C 32.91 0.015 1 418 . 54 MET H H 7.29 0.015 1 419 . 54 MET HA H 4.26 0.015 1 420 . 54 MET HB2 H 2.07 0.015 2 421 . 54 MET HB3 H 2.17 0.015 2 422 . 54 MET HG2 H 1.80 0.015 1 423 . 54 MET HG3 H 1.80 0.015 1 424 . 54 MET HE H 1.48 0.015 1 425 . 54 MET N N 114.78 0.015 1 426 . 54 MET C C 176.43 0.015 1 427 . 55 CYS CA C 52.26 0.015 1 428 . 55 CYS CB C 38.73 0.015 1 429 . 55 CYS H H 8.00 0.015 1 430 . 55 CYS HA H 4.93 0.015 1 431 . 55 CYS HB2 H 2.33 0.015 2 432 . 55 CYS HB3 H 3.56 0.015 2 433 . 55 CYS N N 115.61 0.015 1 434 . 55 CYS C C 174.90 0.015 1 435 . 56 ALA H H 8.01 0.015 1 436 . 56 ALA HA H 4.12 0.015 1 437 . 56 ALA HB H 1.52 0.015 1 438 . 56 ALA N N 124.21 0.015 1 439 . 56 ALA C C 178.92 0.015 1 440 . 57 GLN CA C 56.33 0.015 1 441 . 57 GLN CB C 29.66 0.015 1 442 . 57 GLN H H 8.65 0.015 1 443 . 57 GLN HA H 4.50 0.015 1 444 . 57 GLN HB2 H 2.11 0.015 1 445 . 57 GLN HB3 H 2.11 0.015 1 446 . 57 GLN N N 115.91 0.015 1 447 . 57 GLN C C 174.34 0.015 1 448 . 58 LEU CA C 55.11 0.015 1 449 . 58 LEU CB C 43.33 0.015 1 450 . 58 LEU H H 7.34 0.015 1 451 . 58 LEU HA H 4.50 0.015 1 452 . 58 LEU HB2 H 1.44 0.015 1 453 . 58 LEU HB3 H 1.44 0.015 1 454 . 58 LEU HG H 1.30 0.015 1 455 . 58 LEU HD1 H 0.76 0.015 2 456 . 58 LEU HD2 H 1.08 0.015 2 457 . 58 LEU N N 122.28 0.015 1 458 . 58 LEU C C 174.92 0.015 1 459 . 59 CYS CA C 55.84 0.015 1 460 . 59 CYS CB C 41.77 0.015 1 461 . 59 CYS H H 8.19 0.015 1 462 . 59 CYS HA H 5.63 0.015 1 463 . 59 CYS HB2 H 2.81 0.015 1 464 . 59 CYS HB3 H 2.81 0.015 1 465 . 59 CYS N N 121.07 0.015 1 466 . 59 CYS C C 173.59 0.015 1 467 . 60 VAL CA C 62.41 0.015 1 468 . 60 VAL CB C 35.45 0.015 1 469 . 60 VAL H H 9.49 0.015 1 470 . 60 VAL HA H 4.48 0.015 1 471 . 60 VAL HB H 2.22 0.015 1 472 . 60 VAL HG1 H 1.07 0.015 1 473 . 60 VAL HG2 H 1.07 0.015 1 474 . 60 VAL N N 130.13 0.015 1 475 . 60 VAL C C 173.92 0.015 1 476 . 61 ASN CA C 53.23 0.015 1 477 . 61 ASN CB C 41.72 0.015 1 478 . 61 ASN H H 9.00 0.015 1 479 . 61 ASN HA H 5.07 0.015 1 480 . 61 ASN HB2 H 2.66 0.015 1 481 . 61 ASN HB3 H 2.66 0.015 1 482 . 61 ASN N N 125.26 0.015 1 483 . 61 ASN C C 173.78 0.015 1 484 . 62 TYR CA C 56.24 0.015 1 485 . 62 TYR CB C 37.74 0.015 1 486 . 62 TYR H H 7.37 0.015 1 487 . 62 TYR HB2 H 2.96 0.015 1 488 . 62 TYR HB3 H 2.96 0.015 1 489 . 62 TYR HD1 H 6.67 0.015 1 490 . 62 TYR HD2 H 6.67 0.015 1 491 . 62 TYR N N 120.89 0.015 1 492 . 63 PRO CA C 64.16 0.015 1 493 . 63 PRO CB C 31.46 0.015 1 494 . 63 PRO HA H 4.15 0.015 1 495 . 63 PRO HD2 H 3.78 0.015 1 496 . 63 PRO HD3 H 3.78 0.015 1 497 . 63 PRO C C 176.85 0.015 1 498 . 64 GLY CA C 47.02 0.015 1 499 . 64 GLY H H 8.57 0.015 1 500 . 64 GLY HA2 H 3.27 0.015 2 501 . 64 GLY HA3 H 4.39 0.015 2 502 . 64 GLY N N 116.11 0.015 1 503 . 64 GLY C C 174.38 0.015 1 504 . 65 GLY CA C 46.30 0.015 1 505 . 65 GLY H H 6.75 0.015 1 506 . 65 GLY HA2 H 3.61 0.015 2 507 . 65 GLY HA3 H 4.20 0.015 2 508 . 65 GLY N N 108.41 0.015 1 509 . 65 GLY C C 173.53 0.015 1 510 . 66 TYR CA C 57.50 0.015 1 511 . 66 TYR CB C 38.37 0.015 1 512 . 66 TYR H H 7.50 0.015 1 513 . 66 TYR HA H 4.75 0.015 1 514 . 66 TYR HB2 H 3.78 0.015 1 515 . 66 TYR HB3 H 3.78 0.015 1 516 . 66 TYR HD1 H 6.66 0.015 1 517 . 66 TYR HD2 H 6.66 0.015 1 518 . 66 TYR N N 118.36 0.015 1 519 . 66 TYR C C 173.18 0.015 1 520 . 67 THR CA C 62.68 0.015 1 521 . 67 THR CB C 72.75 0.015 1 522 . 67 THR H H 9.22 0.015 1 523 . 67 THR HA H 4.29 0.015 1 524 . 67 THR HB H 3.86 0.015 1 525 . 67 THR HG2 H 1.03 0.015 1 526 . 67 THR N N 116.54 0.015 1 527 . 67 THR C C 172.60 0.015 1 528 . 68 CYS CA C 51.90 0.015 1 529 . 68 CYS CB C 37.44 0.015 1 530 . 68 CYS H H 8.71 0.015 1 531 . 68 CYS HA H 5.78 0.015 1 532 . 68 CYS HB2 H 2.85 0.015 2 533 . 68 CYS HB3 H 3.63 0.015 2 534 . 68 CYS N N 123.56 0.015 1 535 . 68 CYS C C 173.84 0.015 1 536 . 69 TYR CA C 57.32 0.015 4 537 . 69 TYR H H 8.60 0.015 4 538 . 69 TYR HA H 4.80 0.015 4 539 . 69 TYR HB2 H 2.79 0.015 4 540 . 69 TYR HB3 H 3.14 0.015 4 541 . 69 TYR HD1 H 6.99 0.015 4 542 . 69 TYR HD2 H 6.99 0.015 4 543 . 69 TYR N N 116.14 0.015 4 544 . 69 TYR C C 175.17 0.015 4 545 . 70 CYS CA C 54.40 0.015 4 546 . 70 CYS CB C 45.19 0.015 4 547 . 70 CYS H H 8.92 0.015 4 548 . 70 CYS HA H 4.98 0.015 4 549 . 70 CYS HB2 H 2.55 0.015 4 550 . 70 CYS HB3 H 2.55 0.015 4 551 . 70 CYS N N 119.19 0.015 4 552 . 70 CYS C C 173.47 0.015 4 553 . 71 ASP CA C 54.07 0.015 1 554 . 71 ASP H H 8.64 0.015 1 555 . 71 ASP HA H 4.67 0.015 1 556 . 71 ASP HB2 H 2.45 0.015 2 557 . 71 ASP HB3 H 3.04 0.015 2 558 . 71 ASP N N 119.70 0.015 1 559 . 71 ASP C C 177.07 0.015 1 560 . 72 GLY CA C 47.31 0.015 1 561 . 72 GLY H H 8.63 0.015 1 562 . 72 GLY HA2 H 4.28 0.015 1 563 . 72 GLY HA3 H 4.28 0.015 1 564 . 72 GLY N N 116.20 0.015 1 565 . 72 GLY C C 177.70 0.015 1 566 . 73 LYS CA C 58.70 0.015 4 567 . 73 LYS CB C 31.99 0.015 4 568 . 73 LYS H H 8.38 0.015 4 569 . 73 LYS HA H 4.24 0.015 4 570 . 73 LYS HB2 H 2.09 0.015 4 571 . 73 LYS HB3 H 2.09 0.015 4 572 . 73 LYS HG2 H 1.53 0.015 4 573 . 73 LYS HG3 H 1.53 0.015 4 574 . 73 LYS HD2 H 1.93 0.015 4 575 . 73 LYS HD3 H 1.93 0.015 4 576 . 73 LYS N N 121.73 0.015 4 577 . 73 LYS C C 178.38 0.015 4 578 . 74 LYS CA C 55.94 0.015 4 579 . 74 LYS H H 7.33 0.015 4 580 . 74 LYS HA H 4.43 0.015 4 581 . 74 LYS HB2 H 2.29 0.015 4 582 . 74 LYS HB3 H 2.29 0.015 4 583 . 74 LYS HG2 H 1.37 0.015 4 584 . 74 LYS HG3 H 1.37 0.015 4 585 . 74 LYS HD2 H 1.79 0.015 4 586 . 74 LYS HD3 H 1.79 0.015 4 587 . 74 LYS N N 117.00 0.015 4 588 . 74 LYS C C 175.85 0.015 4 589 . 75 GLY CA C 46.08 0.015 1 590 . 75 GLY H H 7.63 0.015 1 591 . 75 GLY HA2 H 3.68 0.015 2 592 . 75 GLY HA3 H 4.00 0.015 2 593 . 75 GLY N N 105.23 0.015 1 594 . 75 GLY C C 173.51 0.015 1 595 . 76 PHE CA C 57.37 0.015 1 596 . 76 PHE CB C 43.44 0.015 1 597 . 76 PHE H H 7.45 0.015 1 598 . 76 PHE HA H 5.31 0.015 1 599 . 76 PHE HB2 H 2.77 0.015 1 600 . 76 PHE HB3 H 2.77 0.015 1 601 . 76 PHE HD1 H 7.08 0.015 1 602 . 76 PHE HD2 H 7.08 0.015 1 603 . 76 PHE N N 116.08 0.015 1 604 . 76 PHE C C 175.29 0.015 1 605 . 77 LYS CA C 54.69 0.015 1 606 . 77 LYS H H 9.26 0.015 1 607 . 77 LYS HA H 4.60 0.015 1 608 . 77 LYS HB2 H 1.69 0.015 2 609 . 77 LYS HB3 H 1.79 0.015 2 610 . 77 LYS HG2 H 0.81 0.015 1 611 . 77 LYS HG3 H 0.81 0.015 1 612 . 77 LYS HD2 H 1.33 0.015 1 613 . 77 LYS HD3 H 1.33 0.015 1 614 . 77 LYS N N 118.90 0.015 1 615 . 77 LYS C C 174.42 0.015 1 616 . 78 LEU CA C 56.47 0.015 1 617 . 78 LEU CB C 43.62 0.015 1 618 . 78 LEU H H 8.45 0.015 1 619 . 78 LEU HA H 4.71 0.015 1 620 . 78 LEU HB2 H 1.76 0.015 1 621 . 78 LEU HB3 H 1.76 0.015 1 622 . 78 LEU HG H 1.32 0.015 1 623 . 78 LEU HD1 H 0.71 0.015 2 624 . 78 LEU HD2 H 0.76 0.015 2 625 . 78 LEU N N 125.33 0.015 1 626 . 78 LEU C C 177.14 0.015 1 627 . 79 ALA CA C 51.81 0.015 1 628 . 79 ALA CB C 21.12 0.015 1 629 . 79 ALA H H 8.55 0.015 1 630 . 79 ALA HA H 4.39 0.015 1 631 . 79 ALA HB H 1.45 0.015 1 632 . 79 ALA N N 128.38 0.015 1 633 . 79 ALA C C 178.61 0.015 1 634 . 80 GLN CA C 58.77 0.015 1 635 . 80 GLN CB C 28.79 0.015 1 636 . 80 GLN H H 8.71 0.015 1 637 . 80 GLN HA H 4.04 0.015 1 638 . 80 GLN HB2 H 2.38 0.015 2 639 . 80 GLN HB3 H 2.46 0.015 2 640 . 80 GLN HG2 H 2.12 0.015 1 641 . 80 GLN HG3 H 2.12 0.015 1 642 . 80 GLN N N 119.40 0.015 1 643 . 80 GLN C C 176.60 0.015 1 644 . 81 ASP CA C 54.59 0.015 1 645 . 81 ASP CB C 40.22 0.015 1 646 . 81 ASP H H 7.62 0.015 1 647 . 81 ASP HA H 4.37 0.015 1 648 . 81 ASP HB2 H 2.68 0.015 2 649 . 81 ASP HB3 H 3.04 0.015 2 650 . 81 ASP N N 116.32 0.015 1 651 . 81 ASP C C 176.31 0.015 1 652 . 82 GLN CA C 57.67 0.015 1 653 . 82 GLN H H 8.24 0.015 1 654 . 82 GLN HA H 3.72 0.015 1 655 . 82 GLN HB2 H 2.28 0.015 2 656 . 82 GLN HB3 H 2.41 0.015 2 657 . 82 GLN HG2 H 1.79 0.015 1 658 . 82 GLN HG3 H 1.79 0.015 1 659 . 82 GLN N N 111.65 0.015 1 660 . 82 GLN C C 174.63 0.015 1 661 . 83 LYS CA C 58.32 0.015 1 662 . 83 LYS CB C 37.13 0.015 1 663 . 83 LYS H H 8.47 0.015 1 664 . 83 LYS HA H 4.76 0.015 1 665 . 83 LYS HB2 H 2.02 0.015 1 666 . 83 LYS HB3 H 2.02 0.015 1 667 . 83 LYS HG2 H 1.41 0.015 1 668 . 83 LYS HG3 H 1.41 0.015 1 669 . 83 LYS HD2 H 1.59 0.015 1 670 . 83 LYS HD3 H 1.59 0.015 1 671 . 83 LYS N N 117.81 0.015 1 672 . 84 SER CA C 58.81 0.015 1 673 . 84 SER H H 9.69 0.015 1 674 . 84 SER HA H 4.49 0.015 1 675 . 84 SER HB2 H 3.92 0.015 1 676 . 84 SER HB3 H 3.92 0.015 1 677 . 84 SER C C 172.50 0.015 1 678 . 85 CYS CA C 53.73 0.015 1 679 . 85 CYS CB C 44.21 0.015 1 680 . 85 CYS H H 8.37 0.015 1 681 . 85 CYS HA H 5.50 0.015 1 682 . 85 CYS HB2 H 2.52 0.015 2 683 . 85 CYS HB3 H 2.69 0.015 2 684 . 85 CYS N N 117.67 0.015 1 685 . 85 CYS C C 174.01 0.015 1 686 . 86 GLU CA C 54.53 0.015 1 687 . 86 GLU H H 9.45 0.015 1 688 . 86 GLU HA H 4.88 0.015 1 689 . 86 GLU HB2 H 1.98 0.015 1 690 . 86 GLU HB3 H 1.98 0.015 1 691 . 86 GLU HG2 H 2.15 0.015 1 692 . 86 GLU HG3 H 2.15 0.015 1 693 . 86 GLU N N 123.08 0.015 1 694 . 86 GLU C C 175.25 0.015 1 695 . 87 VAL CA C 62.70 0.015 1 696 . 87 VAL CB C 33.01 0.015 1 697 . 87 VAL H H 8.51 0.015 1 698 . 87 VAL HA H 4.13 0.015 1 699 . 87 VAL HB H 1.91 0.015 1 700 . 87 VAL HG1 H 0.79 0.015 1 701 . 87 VAL HG2 H 0.79 0.015 1 702 . 87 VAL N N 121.75 0.015 1 703 . 87 VAL C C 176.62 0.015 1 704 . 88 VAL CA C 62.96 0.015 1 705 . 88 VAL CB C 33.12 0.015 1 706 . 88 VAL H H 8.12 0.015 1 707 . 88 VAL HA H 4.02 0.015 1 708 . 88 VAL HB H 1.96 0.015 1 709 . 88 VAL HG1 H 0.86 0.015 1 710 . 88 VAL HG2 H 0.86 0.015 1 711 . 88 VAL N N 124.97 0.015 1 712 . 88 VAL C C 175.21 0.015 1 713 . 89 SER CA C 60.14 0.015 1 714 . 89 SER CB C 65.22 0.015 1 715 . 89 SER H H 7.83 0.015 1 716 . 89 SER HA H 4.25 0.015 1 717 . 89 SER HB2 H 3.80 0.015 1 718 . 89 SER HB3 H 3.80 0.015 1 719 . 89 SER N N 125.25 0.015 1 stop_ save_ save_pS_EGF_3-4_minor_form _Saveframe_category assigned_chemical_shifts _Details 'Minor form, in which the Lys 167 - Pro 168 peptide bond is cis.' loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'monomer 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 . 2 MET CA C 56.07 0.015 1 2 . 3 LYS CA C 56.83 0.015 1 3 . 3 LYS CB C 33.16 0.015 1 4 . 3 LYS H H 8.53 0.015 1 5 . 3 LYS HA H 4.30 0.015 1 6 . 3 LYS HB2 H 1.81 0.015 1 7 . 3 LYS HB3 H 1.81 0.015 1 8 . 3 LYS HG2 H 1.44 0.015 1 9 . 3 LYS HG3 H 1.44 0.015 1 10 . 3 LYS N N 122.47 0.015 1 11 . 4 ASP CA C 55.07 0.015 1 12 . 4 ASP H H 8.37 0.015 1 13 . 4 ASP HA H 4.58 0.015 1 14 . 4 ASP HB2 H 2.67 0.015 1 15 . 4 ASP HB3 H 2.67 0.015 1 16 . 4 ASP N N 120.71 0.015 1 17 . 5 VAL CA C 61.91 0.015 1 18 . 5 VAL CB C 33.86 0.015 1 19 . 5 VAL H H 7.80 0.015 1 20 . 5 VAL HA H 4.10 0.015 1 21 . 5 VAL HB H 1.98 0.015 1 22 . 5 VAL HG1 H 0.86 0.015 1 23 . 5 VAL HG2 H 0.86 0.015 1 24 . 5 VAL N N 119.32 0.015 1 25 . 6 ASP H H 8.40 0.015 1 26 . 6 ASP HA H 4.69 0.015 1 27 . 6 ASP N N 123.77 0.015 1 28 . 7 GLU H H 9.23 0.015 1 29 . 7 GLU HA H 4.71 0.015 1 30 . 7 GLU N N 126.53 0.015 1 31 . 7 GLU C C 178.19 0.015 1 32 . 8 CYS CA C 53.99 0.015 1 33 . 8 CYS C C 176.12 0.015 1 34 . 8 CYS H H 8.24 0.015 1 35 . 8 CYS HA H 4.66 0.015 1 36 . 8 CYS HB2 H 3.06 0.015 1 37 . 8 CYS HB3 H 3.06 0.015 1 38 . 8 CYS N N 114.14 0.015 1 39 . 9 SER CA C 59.59 0.015 1 40 . 9 SER H H 7.81 0.015 1 41 . 9 SER HA H 4.44 0.015 1 42 . 9 SER HB2 H 3.91 0.015 1 43 . 9 SER HB3 H 3.91 0.015 1 44 . 9 SER N N 115.20 0.015 1 45 . 9 SER C C 174.61 0.015 1 46 . 10 LEU CA C 55.71 0.015 1 47 . 10 LEU CB C 42.51 0.015 1 48 . 10 LEU H H 6.86 0.015 1 49 . 10 LEU HA H 4.18 0.015 1 50 . 10 LEU HB2 H 1.43 0.015 2 51 . 10 LEU HB3 H 1.68 0.015 2 52 . 10 LEU HD1 H 0.80 0.015 1 53 . 10 LEU HD2 H 0.80 0.015 1 54 . 10 LEU N N 121.94 0.015 1 55 . 11 LYS H H 8.21 0.015 1 56 . 11 LYS HA H 4.91 0.015 1 57 . 11 LYS HB2 H 1.68 0.015 4 58 . 11 LYS HB3 H 1.68 0.015 4 59 . 11 LYS HG2 H 1.45 0.015 1 60 . 11 LYS HG3 H 1.45 0.015 1 61 . 11 LYS HD2 H 1.68 0.015 4 62 . 11 LYS HD3 H 1.68 0.015 4 63 . 11 LYS N N 121.07 0.015 1 64 . 12 PRO C C 178.19 0.015 1 65 . 13 SER HB3 H 4.56 0.015 2 66 . 13 SER N N 113.59 0.015 1 67 . 13 SER C C 177.18 0.015 1 68 . 13 SER H H 8.53 0.015 1 69 . 13 SER HA H 4.66 0.015 1 70 . 13 SER HB2 H 4.03 0.015 2 71 . 14 ILE H H 7.76 0.015 1 72 . 14 ILE HA H 4.00 0.015 1 73 . 14 ILE HB H 1.80 0.015 1 74 . 14 ILE HG12 H 1.24 0.015 2 75 . 14 ILE HG13 H 1.62 0.015 2 76 . 14 ILE HG2 H 0.96 0.015 1 77 . 14 ILE HD1 H 0.64 0.015 1 78 . 14 ILE N N 124.20 0.015 1 79 . 14 ILE C C 176.00 0.015 1 80 . 14 ILE CA C 63.50 0.015 1 81 . 15 CYS H H 8.43 0.015 1 82 . 15 CYS HA H 5.10 0.015 1 83 . 15 CYS HB2 H 2.35 0.015 2 84 . 15 CYS HB3 H 2.87 0.015 2 85 . 15 CYS N N 117.92 0.015 1 86 . 15 CYS C C 175.42 0.015 1 87 . 15 CYS CA C 53.91 0.015 1 88 . 16 GLY H H 7.94 0.015 1 89 . 16 GLY HA2 H 3.75 0.015 2 90 . 16 GLY HA3 H 4.67 0.015 2 91 . 16 GLY N N 108.23 0.015 1 92 . 16 GLY C C 176.18 0.015 1 93 . 16 GLY CA C 47.59 0.015 1 94 . 17 THR H H 8.49 0.015 1 95 . 17 THR HA H 4.44 0.015 1 96 . 17 THR HG2 H 1.31 0.015 1 97 . 17 THR N N 116.98 0.015 1 98 . 17 THR C C 175.62 0.015 1 99 . 17 THR CA C 61.94 0.015 1 100 . 18 ALA H H 8.18 0.015 1 101 . 18 ALA HA H 4.60 0.015 1 102 . 18 ALA HB H 1.45 0.015 1 103 . 18 ALA N N 126.31 0.015 1 104 . 18 ALA C C 175.25 0.015 1 105 . 18 ALA CA C 51.81 0.015 1 106 . 18 ALA CB C 20.41 0.015 1 107 . 19 VAL H H 7.91 0.015 1 108 . 19 VAL HA H 3.93 0.015 1 109 . 19 VAL HB H 1.94 0.015 1 110 . 19 VAL HG1 H 0.88 0.015 2 111 . 19 VAL HG2 H 0.96 0.015 2 112 . 19 VAL N N 119.10 0.015 1 113 . 19 VAL C C 174.90 0.015 1 114 . 19 VAL CA C 63.15 0.015 1 115 . 19 VAL CB C 33.71 0.015 1 116 . 20 CYS H H 8.52 0.015 1 117 . 20 CYS HA H 5.12 0.015 1 118 . 20 CYS HB2 H 2.41 0.015 2 119 . 20 CYS HB3 H 3.06 0.015 2 120 . 20 CYS N N 127.80 0.015 1 121 . 21 LYS HA H 4.61 0.015 1 122 . 21 LYS HB2 H 1.82 0.015 1 123 . 21 LYS HB3 H 1.82 0.015 1 124 . 21 LYS HG2 H 1.28 0.015 2 125 . 21 LYS HG3 H 1.40 0.015 2 126 . 21 LYS HD2 H 1.64 0.015 1 127 . 21 LYS HD3 H 1.64 0.015 1 128 . 22 ASN H H 8.66 0.015 1 129 . 22 ASN HA H 4.87 0.015 1 130 . 22 ASN HB2 H 2.72 0.015 2 131 . 22 ASN HB3 H 2.81 0.015 2 132 . 22 ASN HD21 H 7.44 0.015 2 133 . 22 ASN HD22 H 7.59 0.015 2 134 . 22 ASN N N 123.55 0.015 1 135 . 22 ASN ND2 N 114.03 0.015 1 136 . 22 ASN C C 174.99 0.015 1 137 . 22 ASN CA C 54.83 0.015 1 138 . 23 ILE H H 7.87 0.015 1 139 . 23 ILE HA H 4.71 0.015 1 140 . 23 ILE N N 120.16 0.015 1 141 . 23 ILE CA C 59.50 0.015 1 142 . 24 PRO HA H 4.32 0.015 1 143 . 25 GLY H H 8.81 0.015 1 144 . 25 GLY HA2 H 3.87 0.015 2 145 . 25 GLY HA3 H 4.05 0.015 2 146 . 25 GLY N N 114.69 0.015 1 147 . 25 GLY C C 176.58 0.015 1 148 . 25 GLY CA C 46.71 0.015 1 149 . 26 ASP H H 8.27 0.015 1 150 . 26 ASP HA H 4.87 0.015 1 151 . 26 ASP HB2 H 2.44 0.015 2 152 . 26 ASP HB3 H 2.54 0.015 2 153 . 26 ASP N N 121.13 0.015 1 154 . 26 ASP CA C 54.39 0.015 1 155 . 27 PHE H H 8.81 0.015 1 156 . 27 PHE N N 118.04 0.015 1 157 . 27 PHE CA C 56.79 0.015 1 158 . 28 GLU H H 9.03 0.015 1 159 . 28 GLU HA H 4.36 0.015 1 160 . 28 GLU HB2 H 1.82 0.015 1 161 . 28 GLU HB3 H 1.82 0.015 1 162 . 28 GLU N N 119.53 0.015 1 163 . 28 GLU C C 174.11 0.015 1 164 . 29 CYS H H 8.09 0.015 1 165 . 29 CYS N N 119.95 0.015 1 166 . 30 GLU H H 9.34 0.015 1 167 . 30 GLU N N 123.98 0.015 1 168 . 30 GLU C C 174.87 0.015 1 169 . 31 CYS CA C 53.18 0.015 1 170 . 31 CYS H H 8.60 0.015 1 171 . 31 CYS HB2 H 2.55 0.015 2 172 . 31 CYS N N 122.04 0.015 1 173 . 32 PRO CA C 62.54 0.015 1 174 . 32 PRO CB C 32.48 0.015 1 175 . 32 PRO HA H 4.56 0.015 1 176 . 32 PRO HB2 H 1.82 0.015 2 177 . 32 PRO HD2 H 3.07 0.015 2 178 . 32 PRO C C 174.86 0.015 1 179 . 33 GLU CA C 58.60 0.015 1 180 . 33 GLU CB C 30.04 0.015 1 181 . 33 GLU H H 8.39 0.015 1 182 . 33 GLU HA H 4.17 0.015 1 183 . 33 GLU HB2 H 1.91 0.015 2 184 . 33 GLU HB3 H 2.08 0.015 2 185 . 33 GLU HG2 H 2.42 0.015 1 186 . 33 GLU HG3 H 2.42 0.015 1 187 . 33 GLU N N 119.92 0.015 1 188 . 33 GLU C C 177.39 0.015 1 189 . 34 GLY CA C 45.09 0.015 1 190 . 34 GLY H H 8.84 0.015 1 191 . 34 GLY HA2 H 3.42 0.015 2 192 . 34 GLY HA3 H 4.37 0.015 2 193 . 34 GLY N N 111.00 0.015 1 194 . 34 GLY C C 173.45 0.015 1 195 . 35 TYR CA C 56.89 0.015 1 196 . 35 TYR CB C 42.34 0.015 1 197 . 35 TYR H H 8.31 0.015 1 198 . 35 TYR HA H 5.17 0.015 1 199 . 35 TYR HB2 H 2.54 0.015 2 200 . 35 TYR HB3 H 3.10 0.015 2 201 . 35 TYR HD1 H 6.80 0.015 1 202 . 35 TYR HD2 H 6.80 0.015 1 203 . 35 TYR N N 117.95 0.015 1 204 . 35 TYR C C 174.13 0.015 1 205 . 36 ARG CA C 54.67 0.015 1 206 . 36 ARG CB C 34.65 0.015 1 207 . 36 ARG CG C 27.36 0.015 1 208 . 36 ARG CD C 44.11 0.015 1 209 . 36 ARG H H 9.41 0.015 1 210 . 36 ARG HA H 4.76 0.015 1 211 . 36 ARG HB2 H 1.72 0.015 1 212 . 36 ARG HB3 H 1.72 0.015 1 213 . 36 ARG HG2 H 1.59 0.015 1 214 . 36 ARG HG3 H 1.59 0.015 1 215 . 36 ARG HD2 H 3.19 0.015 1 216 . 36 ARG HD3 H 3.19 0.015 1 217 . 36 ARG HE H 7.15 0.015 1 218 . 36 ARG N N 118.42 0.015 1 219 . 36 ARG NE N 84.13 0.015 1 220 . 36 ARG C C 175.40 0.015 1 221 . 37 TYR CA C 59.70 0.015 1 222 . 37 TYR CB C 38.88 0.015 1 223 . 37 TYR H H 9.12 0.015 1 224 . 37 TYR HA H 4.50 0.015 1 225 . 37 TYR HB2 H 2.88 0.015 1 226 . 37 TYR HB3 H 2.88 0.015 1 227 . 37 TYR HD1 H 6.73 0.015 1 228 . 37 TYR HD2 H 6.73 0.015 1 229 . 37 TYR HE1 H 6.59 0.015 1 230 . 37 TYR HE2 H 6.59 0.015 1 231 . 37 TYR N N 127.38 0.015 1 232 . 37 TYR C C 174.42 0.015 1 233 . 38 ASN CA C 52.05 0.015 1 234 . 38 ASN CB C 39.59 0.015 1 235 . 38 ASN H H 8.29 0.015 1 236 . 38 ASN HA H 4.67 0.015 1 237 . 38 ASN HB2 H 2.28 0.015 1 238 . 38 ASN HB3 H 2.28 0.015 1 239 . 38 ASN HD21 H 6.78 0.015 2 240 . 38 ASN HD22 H 7.90 0.015 2 241 . 38 ASN N N 128.83 0.015 1 242 . 38 ASN ND2 N 113.52 0.015 1 243 . 38 ASN C C 174.81 0.015 1 244 . 39 LEU CA C 58.03 0.015 1 245 . 39 LEU CB C 42.76 0.015 1 246 . 39 LEU H H 8.35 0.015 1 247 . 39 LEU HA H 3.79 0.015 1 248 . 39 LEU HB2 H 1.74 0.015 1 249 . 39 LEU HB3 H 1.74 0.015 1 250 . 39 LEU HD1 H 1.04 0.015 1 251 . 39 LEU HD2 H 1.04 0.015 1 252 . 39 LEU N N 125.40 0.015 1 253 . 39 LEU C C 178.03 0.015 1 254 . 40 LYS CA C 58.85 0.015 1 255 . 40 LYS CB C 32.56 0.015 1 256 . 40 LYS H H 8.10 0.015 1 257 . 40 LYS HA H 4.11 0.015 1 258 . 40 LYS HB2 H 1.87 0.015 1 259 . 40 LYS HB3 H 1.87 0.015 1 260 . 40 LYS HG2 H 1.40 0.015 2 261 . 40 LYS HG3 H 1.50 0.015 2 262 . 40 LYS HD2 H 1.72 0.015 1 263 . 40 LYS HD3 H 1.72 0.015 1 264 . 40 LYS HE2 H 3.10 0.015 1 265 . 40 LYS HE3 H 3.10 0.015 1 266 . 40 LYS N N 117.43 0.015 1 267 . 40 LYS C C 177.96 0.015 1 268 . 41 SER CA C 57.95 0.015 1 269 . 41 SER CB C 64.53 0.015 1 270 . 41 SER H H 7.46 0.015 1 271 . 41 SER HA H 4.35 0.015 1 272 . 41 SER HB2 H 3.58 0.015 2 273 . 41 SER HB3 H 3.96 0.015 2 274 . 41 SER N N 111.49 0.015 1 275 . 41 SER C C 174.63 0.015 1 276 . 42 LYS CA C 57.49 0.015 1 277 . 42 LYS CB C 30.03 0.015 1 278 . 42 LYS H H 8.00 0.015 1 279 . 42 LYS HA H 3.83 0.015 1 280 . 42 LYS HB2 H 2.12 0.015 1 281 . 42 LYS HB3 H 2.12 0.015 1 282 . 42 LYS HG2 H 1.38 0.015 1 283 . 42 LYS HG3 H 1.38 0.015 1 284 . 42 LYS HD2 H 1.74 0.015 1 285 . 42 LYS HD3 H 1.74 0.015 1 286 . 42 LYS HE2 H 3.09 0.015 1 287 . 42 LYS HE3 H 3.09 0.015 1 288 . 42 LYS N N 121.65 0.015 1 289 . 42 LYS C C 174.84 0.015 1 290 . 43 SER CA C 56.73 0.015 1 291 . 43 SER CB C 66.84 0.015 1 292 . 43 SER H H 7.20 0.015 1 293 . 43 SER HA H 4.90 0.015 1 294 . 43 SER HB2 H 3.71 0.015 1 295 . 43 SER HB3 H 3.71 0.015 1 296 . 43 SER N N 109.47 0.015 1 297 . 43 SER C C 172.78 0.015 1 298 . 44 CYS CA C 55.24 0.015 1 299 . 44 CYS CB C 41.38 0.015 1 300 . 44 CYS H H 8.63 0.015 1 301 . 44 CYS HA H 5.16 0.015 1 302 . 44 CYS HB2 H 2.76 0.015 1 303 . 44 CYS HB3 H 2.76 0.015 1 304 . 44 CYS N N 118.70 0.015 1 305 . 44 CYS C C 174.30 0.015 1 306 . 45 GLU CA C 54.56 0.015 1 307 . 45 GLU CB C 33.20 0.015 1 308 . 45 GLU H H 9.16 0.015 1 309 . 45 GLU HA H 4.88 0.015 1 310 . 45 GLU HB2 H 1.96 0.015 2 311 . 45 GLU HB3 H 2.11 0.015 2 312 . 45 GLU HG2 H 2.25 0.015 1 313 . 45 GLU HG3 H 2.25 0.015 1 314 . 45 GLU N N 124.19 0.015 1 315 . 45 GLU C C 175.71 0.015 1 316 . 46 ASP CA C 55.82 0.015 1 317 . 46 ASP CB C 43.23 0.015 1 318 . 46 ASP H H 9.05 0.015 1 319 . 46 ASP HA H 3.98 0.015 1 320 . 46 ASP HB2 H 2.28 0.015 2 321 . 46 ASP HB3 H 2.39 0.015 2 322 . 46 ASP N N 122.87 0.015 1 323 . 46 ASP C C 176.18 0.015 1 324 . 47 ILE CA C 61.93 0.015 1 325 . 47 ILE CB C 40.22 0.015 1 326 . 47 ILE H H 7.70 0.015 1 327 . 47 ILE HA H 3.63 0.015 1 328 . 47 ILE HG12 H 1.31 0.015 1 329 . 47 ILE HG13 H 1.31 0.015 1 330 . 47 ILE HG2 H 0.62 0.015 1 331 . 47 ILE HD1 H 0.49 0.015 1 332 . 47 ILE N N 128.00 0.015 1 333 . 47 ILE C C 174.26 0.015 1 334 . 48 ASP CA C 51.14 0.015 1 335 . 48 ASP CB C 39.20 0.015 1 336 . 48 ASP H H 8.95 0.015 1 337 . 48 ASP HA H 4.81 0.015 1 338 . 48 ASP HB2 H 2.88 0.015 1 339 . 48 ASP HB3 H 2.88 0.015 1 340 . 48 ASP N N 127.77 0.015 1 341 . 48 ASP C C 176.68 0.015 1 342 . 49 GLU CA C 61.88 0.015 1 343 . 49 GLU CB C 27.48 0.015 1 344 . 49 GLU H H 9.20 0.015 1 345 . 49 GLU HA H 3.32 0.015 1 346 . 49 GLU N N 125.99 0.015 1 347 . 49 GLU C C 178.36 0.015 1 348 . 50 CYS CA C 54.12 0.015 1 349 . 50 CYS CB C 33.77 0.015 1 350 . 50 CYS H H 7.72 0.015 1 351 . 50 CYS HA H 4.55 0.015 1 352 . 50 CYS HB2 H 3.29 0.015 1 353 . 50 CYS HB3 H 3.29 0.015 1 354 . 50 CYS N N 114.24 0.015 1 355 . 50 CYS C C 179.11 0.015 1 356 . 51 SER CA C 60.47 0.015 1 357 . 51 SER CB C 63.66 0.015 1 358 . 51 SER H H 7.53 0.015 1 359 . 51 SER HA H 4.37 0.015 1 360 . 51 SER HB2 H 3.88 0.015 1 361 . 51 SER HB3 H 3.88 0.015 1 362 . 51 SER N N 117.80 0.015 1 363 . 51 SER C C 174.34 0.015 1 364 . 52 GLU CA C 55.87 0.015 1 365 . 52 GLU CB C 29.24 0.015 1 366 . 52 GLU H H 7.05 0.015 1 367 . 52 GLU HA H 4.35 0.015 1 368 . 52 GLU HB2 H 1.56 0.015 2 369 . 52 GLU HB3 H 2.00 0.015 2 370 . 52 GLU N N 118.96 0.015 1 371 . 52 GLU C C 175.35 0.015 1 372 . 53 ASN CA C 54.71 0.015 1 373 . 53 ASN CB C 37.02 0.015 1 374 . 53 ASN H H 7.86 0.015 1 375 . 53 ASN HA H 4.54 0.015 1 376 . 53 ASN HB2 H 2.72 0.015 2 377 . 53 ASN HB3 H 2.98 0.015 2 378 . 53 ASN HD21 H 6.70 0.015 2 379 . 53 ASN HD22 H 7.43 0.015 2 380 . 53 ASN N N 114.18 0.015 1 381 . 53 ASN ND2 N 112.31 0.015 1 382 . 53 ASN C C 175.09 0.015 1 383 . 54 MET CA C 57.07 0.015 1 384 . 54 MET CB C 32.91 0.015 1 385 . 54 MET H H 7.29 0.015 1 386 . 54 MET HA H 4.26 0.015 1 387 . 54 MET HB2 H 2.07 0.015 2 388 . 54 MET HB3 H 2.17 0.015 2 389 . 54 MET HG2 H 1.80 0.015 1 390 . 54 MET HG3 H 1.80 0.015 1 391 . 54 MET HE H 1.48 0.015 1 392 . 54 MET N N 114.78 0.015 1 393 . 54 MET C C 176.43 0.015 1 394 . 55 CYS CA C 52.26 0.015 1 395 . 55 CYS CB C 38.73 0.015 1 396 . 55 CYS H H 8.00 0.015 1 397 . 55 CYS HA H 4.93 0.015 1 398 . 55 CYS HB2 H 2.33 0.015 2 399 . 55 CYS HB3 H 3.56 0.015 2 400 . 55 CYS N N 115.61 0.015 1 401 . 55 CYS C C 174.90 0.015 1 402 . 56 ALA H H 8.01 0.015 1 403 . 56 ALA HA H 4.12 0.015 1 404 . 56 ALA HB H 1.52 0.015 1 405 . 56 ALA N N 124.21 0.015 1 406 . 56 ALA C C 178.92 0.015 1 407 . 57 GLN CA C 56.33 0.015 4 408 . 57 GLN CB C 29.66 0.015 4 409 . 57 GLN H H 8.65 0.015 4 410 . 57 GLN HA H 4.50 0.015 4 411 . 57 GLN HB2 H 2.11 0.015 4 412 . 57 GLN HB3 H 2.11 0.015 4 413 . 57 GLN N N 115.91 0.015 4 414 . 57 GLN C C 174.34 0.015 4 415 . 58 LEU CA C 55.11 0.015 4 416 . 58 LEU CB C 43.33 0.015 4 417 . 58 LEU H H 7.34 0.015 4 418 . 58 LEU HA H 4.50 0.015 4 419 . 58 LEU HB2 H 1.44 0.015 4 420 . 58 LEU HB3 H 1.44 0.015 4 421 . 58 LEU HG H 1.30 0.015 4 422 . 58 LEU HD1 H 0.76 0.015 4 423 . 58 LEU HD2 H 1.08 0.015 4 424 . 58 LEU N N 122.28 0.015 4 425 . 58 LEU C C 174.92 0.015 4 426 . 59 CYS CA C 55.84 0.015 1 427 . 59 CYS CB C 41.77 0.015 1 428 . 59 CYS H H 8.19 0.015 1 429 . 59 CYS HA H 5.63 0.015 1 430 . 59 CYS HB2 H 2.81 0.015 1 431 . 59 CYS HB3 H 2.81 0.015 1 432 . 59 CYS N N 121.07 0.015 1 433 . 59 CYS C C 173.59 0.015 1 434 . 60 VAL CA C 62.41 0.015 1 435 . 60 VAL CB C 35.45 0.015 1 436 . 60 VAL H H 9.49 0.015 1 437 . 60 VAL HA H 4.48 0.015 1 438 . 60 VAL HB H 2.22 0.015 1 439 . 60 VAL HG1 H 1.07 0.015 1 440 . 60 VAL HG2 H 1.07 0.015 1 441 . 60 VAL N N 130.13 0.015 1 442 . 60 VAL C C 173.92 0.015 1 443 . 61 ASN CA C 53.23 0.015 4 444 . 61 ASN CB C 41.72 0.015 4 445 . 61 ASN H H 9.00 0.015 4 446 . 61 ASN HA H 5.07 0.015 4 447 . 61 ASN HB2 H 2.66 0.015 4 448 . 61 ASN HB3 H 2.66 0.015 4 449 . 61 ASN N N 125.26 0.015 4 450 . 61 ASN C C 173.78 0.015 4 451 . 62 TYR CA C 56.24 0.015 4 452 . 62 TYR CB C 37.74 0.015 4 453 . 62 TYR H H 7.37 0.015 4 454 . 62 TYR HB2 H 2.96 0.015 4 455 . 62 TYR HB3 H 2.96 0.015 4 456 . 62 TYR HD1 H 6.67 0.015 4 457 . 62 TYR HD2 H 6.67 0.015 4 458 . 62 TYR N N 120.89 0.015 4 459 . 63 PRO CA C 64.16 0.015 1 460 . 63 PRO CB C 31.46 0.015 1 461 . 63 PRO HA H 4.15 0.015 1 462 . 63 PRO HD2 H 3.78 0.015 1 463 . 63 PRO HD3 H 3.78 0.015 1 464 . 63 PRO C C 176.85 0.015 1 465 . 64 GLY CA C 47.02 0.015 1 466 . 64 GLY H H 8.57 0.015 1 467 . 64 GLY HA2 H 3.27 0.015 2 468 . 64 GLY HA3 H 4.39 0.015 2 469 . 64 GLY N N 116.11 0.015 1 470 . 64 GLY C C 174.38 0.015 1 471 . 65 GLY CA C 46.30 0.015 1 472 . 65 GLY H H 6.75 0.015 1 473 . 65 GLY HA2 H 3.61 0.015 2 474 . 65 GLY HA3 H 4.20 0.015 2 475 . 65 GLY N N 108.41 0.015 1 476 . 65 GLY C C 173.53 0.015 1 477 . 66 TYR CA C 57.50 0.015 1 478 . 66 TYR CB C 38.37 0.015 1 479 . 66 TYR H H 7.50 0.015 1 480 . 66 TYR HA H 4.75 0.015 1 481 . 66 TYR HB2 H 3.78 0.015 1 482 . 66 TYR HB3 H 3.78 0.015 1 483 . 66 TYR HD1 H 6.66 0.015 1 484 . 66 TYR HD2 H 6.66 0.015 1 485 . 66 TYR N N 118.36 0.015 1 486 . 66 TYR C C 173.18 0.015 1 487 . 67 THR CA C 62.68 0.015 1 488 . 67 THR CB C 72.75 0.015 1 489 . 67 THR H H 9.22 0.015 1 490 . 67 THR HA H 4.29 0.015 1 491 . 67 THR HB H 3.86 0.015 1 492 . 67 THR HG2 H 1.03 0.015 1 493 . 67 THR N N 116.54 0.015 1 494 . 67 THR C C 172.60 0.015 1 495 . 68 CYS CA C 51.90 0.015 1 496 . 68 CYS CB C 37.44 0.015 1 497 . 68 CYS H H 8.71 0.015 1 498 . 68 CYS HA H 5.78 0.015 1 499 . 68 CYS HB2 H 2.85 0.015 2 500 . 68 CYS HB3 H 3.63 0.015 2 501 . 68 CYS N N 123.56 0.015 1 502 . 68 CYS C C 173.84 0.015 1 503 . 69 TYR CA C 57.32 0.015 1 504 . 69 TYR H H 8.60 0.015 1 505 . 69 TYR HA H 4.80 0.015 1 506 . 69 TYR HB2 H 2.79 0.015 2 507 . 69 TYR HB3 H 3.14 0.015 2 508 . 69 TYR HD1 H 6.99 0.015 1 509 . 69 TYR HD2 H 6.99 0.015 1 510 . 69 TYR N N 116.14 0.015 1 511 . 69 TYR C C 175.17 0.015 1 512 . 70 CYS CA C 54.40 0.015 1 513 . 70 CYS CB C 45.19 0.015 1 514 . 70 CYS H H 8.92 0.015 1 515 . 70 CYS HA H 4.98 0.015 1 516 . 70 CYS HB2 H 2.55 0.015 1 517 . 70 CYS HB3 H 2.55 0.015 1 518 . 70 CYS N N 119.19 0.015 1 519 . 70 CYS C C 173.47 0.015 1 520 . 71 ASP CA C 54.07 0.015 1 521 . 71 ASP H H 8.64 0.015 1 522 . 71 ASP HA H 4.67 0.015 1 523 . 71 ASP HB2 H 2.45 0.015 2 524 . 71 ASP HB3 H 3.04 0.015 2 525 . 71 ASP N N 119.70 0.015 1 526 . 71 ASP C C 177.07 0.015 1 527 . 72 GLY CA C 47.31 0.015 1 528 . 72 GLY H H 8.63 0.015 1 529 . 72 GLY HA2 H 4.28 0.015 1 530 . 72 GLY HA3 H 4.28 0.015 1 531 . 72 GLY N N 116.20 0.015 1 532 . 72 GLY C C 177.70 0.015 1 533 . 73 LYS CA C 58.70 0.015 1 534 . 73 LYS CB C 31.99 0.015 1 535 . 73 LYS H H 8.38 0.015 1 536 . 73 LYS HA H 4.24 0.015 1 537 . 73 LYS HB2 H 2.09 0.015 1 538 . 73 LYS HB3 H 2.09 0.015 1 539 . 73 LYS HG2 H 1.53 0.015 1 540 . 73 LYS HG3 H 1.53 0.015 1 541 . 73 LYS HD2 H 1.93 0.015 1 542 . 73 LYS HD3 H 1.93 0.015 1 543 . 73 LYS N N 121.73 0.015 1 544 . 73 LYS C C 178.38 0.015 1 545 . 74 LYS CA C 55.94 0.015 1 546 . 74 LYS H H 7.33 0.015 1 547 . 74 LYS HA H 4.43 0.015 1 548 . 74 LYS HB2 H 2.29 0.015 1 549 . 74 LYS HB3 H 2.29 0.015 1 550 . 74 LYS HG2 H 1.37 0.015 1 551 . 74 LYS HG3 H 1.37 0.015 1 552 . 74 LYS HD2 H 1.79 0.015 1 553 . 74 LYS HD3 H 1.79 0.015 1 554 . 74 LYS N N 117.00 0.015 1 555 . 74 LYS C C 175.85 0.015 1 556 . 75 GLY CA C 46.08 0.015 1 557 . 75 GLY H H 7.63 0.015 1 558 . 75 GLY HA2 H 3.68 0.015 2 559 . 75 GLY HA3 H 4.00 0.015 2 560 . 75 GLY N N 105.23 0.015 1 561 . 75 GLY C C 173.51 0.015 1 562 . 76 PHE CA C 57.37 0.015 1 563 . 76 PHE CB C 43.44 0.015 1 564 . 76 PHE H H 7.45 0.015 1 565 . 76 PHE HA H 5.31 0.015 1 566 . 76 PHE HB2 H 2.77 0.015 1 567 . 76 PHE HB3 H 2.77 0.015 1 568 . 76 PHE HD1 H 7.08 0.015 1 569 . 76 PHE HD2 H 7.08 0.015 1 570 . 76 PHE N N 116.08 0.015 1 571 . 76 PHE C C 175.29 0.015 1 572 . 77 LYS CA C 54.69 0.015 1 573 . 77 LYS H H 9.26 0.015 1 574 . 77 LYS HA H 4.60 0.015 1 575 . 77 LYS HB2 H 1.69 0.015 2 576 . 77 LYS HB3 H 1.79 0.015 2 577 . 77 LYS HG2 H 0.81 0.015 1 578 . 77 LYS HG3 H 0.81 0.015 1 579 . 77 LYS HD2 H 1.33 0.015 1 580 . 77 LYS HD3 H 1.33 0.015 1 581 . 77 LYS N N 118.90 0.015 1 582 . 77 LYS C C 174.42 0.015 1 583 . 78 LEU CA C 56.47 0.015 1 584 . 78 LEU CB C 43.62 0.015 1 585 . 78 LEU H H 8.45 0.015 1 586 . 78 LEU HA H 4.71 0.015 1 587 . 78 LEU HB2 H 1.76 0.015 1 588 . 78 LEU HB3 H 1.76 0.015 1 589 . 78 LEU HG H 1.32 0.015 1 590 . 78 LEU HD1 H 0.71 0.015 2 591 . 78 LEU HD2 H 0.76 0.015 2 592 . 78 LEU N N 125.33 0.015 1 593 . 78 LEU C C 177.14 0.015 1 594 . 79 ALA CA C 51.81 0.015 1 595 . 79 ALA CB C 21.12 0.015 1 596 . 79 ALA H H 8.55 0.015 1 597 . 79 ALA HA H 4.39 0.015 1 598 . 79 ALA HB H 1.45 0.015 1 599 . 79 ALA N N 128.38 0.015 1 600 . 79 ALA C C 178.61 0.015 1 601 . 80 GLN CA C 58.77 0.015 1 602 . 80 GLN CB C 28.79 0.015 1 603 . 80 GLN H H 8.71 0.015 1 604 . 80 GLN HA H 4.04 0.015 1 605 . 80 GLN HB2 H 2.38 0.015 2 606 . 80 GLN HB3 H 2.46 0.015 2 607 . 80 GLN HG2 H 2.12 0.015 1 608 . 80 GLN HG3 H 2.12 0.015 1 609 . 80 GLN N N 119.40 0.015 1 610 . 80 GLN C C 176.60 0.015 1 611 . 81 ASP CA C 54.59 0.015 1 612 . 81 ASP CB C 40.22 0.015 1 613 . 81 ASP H H 7.62 0.015 1 614 . 81 ASP HA H 4.37 0.015 1 615 . 81 ASP HB2 H 2.68 0.015 2 616 . 81 ASP HB3 H 3.04 0.015 2 617 . 81 ASP N N 116.32 0.015 1 618 . 81 ASP C C 176.31 0.015 1 619 . 82 GLN CA C 57.67 0.015 1 620 . 82 GLN H H 8.24 0.015 1 621 . 82 GLN HA H 3.72 0.015 1 622 . 82 GLN HB2 H 2.28 0.015 2 623 . 82 GLN HB3 H 2.41 0.015 2 624 . 82 GLN HG2 H 1.79 0.015 1 625 . 82 GLN HG3 H 1.79 0.015 1 626 . 82 GLN N N 111.65 0.015 1 627 . 82 GLN C C 174.63 0.015 1 628 . 83 LYS CA C 58.32 0.015 1 629 . 83 LYS CB C 37.13 0.015 1 630 . 83 LYS H H 8.47 0.015 1 631 . 83 LYS HA H 4.76 0.015 1 632 . 83 LYS HB2 H 2.02 0.015 1 633 . 83 LYS HB3 H 2.02 0.015 1 634 . 83 LYS HG2 H 1.41 0.015 1 635 . 83 LYS HG3 H 1.41 0.015 1 636 . 83 LYS HD2 H 1.59 0.015 1 637 . 83 LYS HD3 H 1.59 0.015 1 638 . 83 LYS N N 117.81 0.015 1 639 . 84 SER CA C 58.81 0.015 1 640 . 84 SER H H 9.69 0.015 1 641 . 84 SER HA H 4.49 0.015 1 642 . 84 SER HB2 H 3.92 0.015 1 643 . 84 SER HB3 H 3.92 0.015 1 644 . 84 SER C C 172.50 0.015 1 645 . 85 CYS CA C 53.73 0.015 1 646 . 85 CYS CB C 44.21 0.015 1 647 . 85 CYS H H 8.37 0.015 1 648 . 85 CYS HA H 5.50 0.015 1 649 . 85 CYS HB2 H 2.52 0.015 2 650 . 85 CYS HB3 H 2.69 0.015 2 651 . 85 CYS N N 117.67 0.015 1 652 . 85 CYS C C 174.01 0.015 1 653 . 86 GLU CA C 54.53 0.015 1 654 . 86 GLU H H 9.45 0.015 1 655 . 86 GLU HA H 4.88 0.015 1 656 . 86 GLU HB2 H 1.98 0.015 1 657 . 86 GLU HB3 H 1.98 0.015 1 658 . 86 GLU HG2 H 2.15 0.015 1 659 . 86 GLU HG3 H 2.15 0.015 1 660 . 86 GLU N N 123.08 0.015 1 661 . 86 GLU C C 175.25 0.015 1 662 . 87 VAL CA C 62.70 0.015 1 663 . 87 VAL CB C 33.01 0.015 1 664 . 87 VAL H H 8.51 0.015 1 665 . 87 VAL HA H 4.13 0.015 1 666 . 87 VAL HB H 1.91 0.015 1 667 . 87 VAL HG1 H 0.79 0.015 1 668 . 87 VAL HG2 H 0.79 0.015 1 669 . 87 VAL N N 121.75 0.015 1 670 . 87 VAL C C 176.62 0.015 1 671 . 88 VAL CA C 62.96 0.015 1 672 . 88 VAL CB C 33.12 0.015 1 673 . 88 VAL H H 8.12 0.015 1 674 . 88 VAL HA H 4.02 0.015 1 675 . 88 VAL HB H 1.96 0.015 1 676 . 88 VAL HG1 H 0.86 0.015 1 677 . 88 VAL HG2 H 0.86 0.015 1 678 . 88 VAL N N 124.97 0.015 1 679 . 88 VAL C C 175.21 0.015 1 680 . 89 SER CA C 60.14 0.015 1 681 . 89 SER CB C 65.22 0.015 1 682 . 89 SER H H 7.83 0.015 1 683 . 89 SER HA H 4.25 0.015 1 684 . 89 SER HB2 H 3.80 0.015 1 685 . 89 SER HB3 H 3.80 0.015 1 686 . 89 SER N N 125.25 0.015 1 stop_ save_