data_6801 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Human Small Ubiquitin-like Modifier Protein Isoform 2 (SUMO-2) ; _BMRB_accession_number 6801 _BMRB_flat_file_name bmr6801.str _Entry_type original _Submission_date 2005-08-30 _Accession_date 2005-08-31 _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 Chang Chung-ke . . 2 Wang 'Ying Hui' . . 3 Chung Tung-Liang . . 4 Chang Chi-Fon . . 5 Li Steven S.-L. . 6 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 499 "13C chemical shifts" 366 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-11 original author . stop_ _Original_release_date 2007-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamics of human SUMO-2' _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 Chang Chung-ke . . 2 Wang 'Ying Hui' . . 3 Chang Chi-Fon . . 4 Chung Tung-Liang . . 5 Tien Shi-chi . . 6 Li Steven S.-L. . 7 Huang Tai-huang . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _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_assembly _Saveframe_category molecular_system _Mol_system_name 'Human SUMO-2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human SUMO-2 monomer' $SUMO-2_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SUMO-2_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human SUMO-2' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MADEKPKEGVKTENNDHINL KVAGQDGSVVQFKIKRHTPL SKLMKAYCERQGLSMRQIRF RFDGQPINETDTPAQLEMED EDTIDVFQQQTGGVYY ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 GLU 5 LYS 6 PRO 7 LYS 8 GLU 9 GLY 10 VAL 11 LYS 12 THR 13 GLU 14 ASN 15 ASN 16 ASP 17 HIS 18 ILE 19 ASN 20 LEU 21 LYS 22 VAL 23 ALA 24 GLY 25 GLN 26 ASP 27 GLY 28 SER 29 VAL 30 VAL 31 GLN 32 PHE 33 LYS 34 ILE 35 LYS 36 ARG 37 HIS 38 THR 39 PRO 40 LEU 41 SER 42 LYS 43 LEU 44 MET 45 LYS 46 ALA 47 TYR 48 CYS 49 GLU 50 ARG 51 GLN 52 GLY 53 LEU 54 SER 55 MET 56 ARG 57 GLN 58 ILE 59 ARG 60 PHE 61 ARG 62 PHE 63 ASP 64 GLY 65 GLN 66 PRO 67 ILE 68 ASN 69 GLU 70 THR 71 ASP 72 THR 73 PRO 74 ALA 75 GLN 76 LEU 77 GLU 78 MET 79 GLU 80 ASP 81 GLU 82 ASP 83 THR 84 ILE 85 ASP 86 VAL 87 PHE 88 GLN 89 GLN 90 GLN 91 THR 92 GLY 93 GLY 94 VAL 95 TYR 96 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 11267 "ubiquitin-like molecule" 96.88 104 98.92 98.92 3.82e-61 BMRB 19961 entity_1 82.29 82 100.00 100.00 7.82e-51 PDB 1WM2 "Crystal Structure Of Human Sumo-2 Protein" 81.25 78 100.00 100.00 4.08e-50 PDB 1WM3 "Crystal Structure Of Human Sumo-2 Protein" 75.00 72 100.00 100.00 2.03e-45 PDB 1WZ0 "Solution Structure Of Human Sumo-2 (Smt3b), A Ubiquitin- Like Protein" 96.88 104 98.92 98.92 3.82e-61 PDB 2AWT "Solution Structure Of Human Small Ubiquitin-Like Modifier Protein Isoform 2 (Sumo-2)" 97.92 95 100.00 100.00 2.29e-62 PDB 2CKH "Senp1-sumo2 Complex" 82.29 79 100.00 100.00 7.35e-51 PDB 2D07 "Crystal Structure Of Sumo-3-Modified Thymine-Dna Glycosylase" 96.88 93 100.00 100.00 1.07e-61 PDB 2IO0 "Crystal Structure Of Human Senp2 In Complex With Presumo-2" 84.38 91 100.00 100.00 7.72e-53 PDB 2IO1 "Crystal Structure Of Human Senp2 In Complex With Presumo-3" 83.33 94 100.00 100.00 1.37e-51 PDB 2IO3 "Crystal Structure Of Human Senp2 In Complex With Rangap1- Sumo-2" 82.29 81 100.00 100.00 5.79e-51 PDB 2IYD "Senp1 Covalent Complex With Sumo-2" 84.38 81 100.00 100.00 1.38e-52 PDB 2MP2 "Solution Structure Of Sumo Dimer In Complex With Sim2-3 From Rnf4" 82.29 82 100.00 100.00 7.82e-51 PDB 2RPQ "Solution Structure Of A Sumo-Interacting Motif Of Mbd1- Containing Chromatin-Associated Factor 1 Bound To Sumo-3" 96.88 93 100.00 100.00 1.07e-61 PDB 3UIN "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2" 83.33 80 100.00 100.00 9.75e-52 PDB 3UIO "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 83.33 80 100.00 100.00 9.75e-52 PDB 3ZO5 "Structure Of Senp2-loop1 In Complex With Presumo-2" 84.38 89 100.00 100.00 1.01e-52 PDB 4BKG "Crystal Structure Of Human Disumo-2" 85.42 168 100.00 100.00 3.58e-52 PDB 4NPN "Crystal Structure Of Human Tetra-sumo-2" 86.46 102 98.80 100.00 1.49e-53 DBJ BAB28360 "unnamed protein product [Mus musculus]" 98.96 95 100.00 100.00 1.85e-63 DBJ BAC39397 "unnamed protein product [Mus musculus]" 98.96 95 100.00 100.00 1.85e-63 DBJ BAE21037 "unnamed protein product [Mus musculus]" 98.96 95 100.00 100.00 1.85e-63 DBJ BAE35772 "unnamed protein product [Mus musculus]" 98.96 95 100.00 100.00 1.85e-63 DBJ BAE39412 "unnamed protein product [Mus musculus]" 98.96 95 100.00 100.00 1.85e-63 EMBL CAA67897 "SMT3B protein [Homo sapiens]" 98.96 95 100.00 100.00 1.85e-63 EMBL CAG32064 "hypothetical protein RCJMB04_17a7 [Gallus gallus]" 98.96 95 100.00 100.00 1.85e-63 EMBL CAL37097 "SUMO2 protein [Sus scrofa]" 98.96 95 100.00 100.00 1.85e-63 GB AAB49682 "ubiquitin-like protein [Bos taurus]" 98.96 95 100.00 100.00 1.85e-63 GB AAB92355 "nonstructural protein P125-2 [Bovine viral diarrhea virus 1]" 96.88 239 100.00 100.00 5.73e-60 GB AAD45399 "MIF2 suppressor [Homo sapiens]" 98.96 95 100.00 100.00 1.85e-63 GB AAH08450 "SMT3 suppressor of mif two 3 homolog 2 (S. cerevisiae) [Homo sapiens]" 98.96 95 98.95 100.00 7.06e-63 GB AAH16775 "SMT3 suppressor of mif two 3 homolog 2 (S. cerevisiae) [Homo sapiens]" 98.96 95 100.00 100.00 1.85e-63 REF NP_001003422 "small ubiquitin-related modifier 2 precursor [Danio rerio]" 96.88 96 98.92 100.00 3.65e-61 REF NP_001074186 "small ubiquitin-related modifier 2 precursor [Gallus gallus]" 98.96 95 100.00 100.00 1.85e-63 REF NP_001165519 "small ubiquitin-related modifier 3 [Oryzias latipes]" 96.88 95 97.85 98.92 5.46e-60 REF NP_001185620 "small ubiquitin-related modifier 2 [Macaca mulatta]" 98.96 95 100.00 100.00 1.85e-63 REF NP_001231073 "small ubiquitin-related modifier 2 [Cricetulus griseus]" 98.96 95 100.00 100.00 1.85e-63 SP P61955 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=Ubiquitin-like protein SMT3B; Short=Smt3B; Flags:" 98.96 95 100.00 100.00 1.85e-63 SP P61956 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=HSMT3; AltName: Full=SMT3 homolog 2; AltName: Ful" 98.96 95 100.00 100.00 1.85e-63 SP P61957 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Ubiquitin-like prot" 98.96 95 100.00 100.00 1.85e-63 SP P61958 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=MIF2 suppressor; AltName: Full=SMT3 homolog 2; Al" 98.96 95 100.00 100.00 1.85e-63 SP P61959 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Sentrin-2; AltName:" 98.96 95 100.00 100.00 1.85e-63 TPG DAA13334 "TPA: SMT3 supressor of mif two 3 homolog 2-like isoform 1 [Bos taurus]" 98.96 95 98.95 98.95 9.58e-63 TPG DAA18189 "TPA: small ubiquitin-related modifier 2 precursor [Bos taurus]" 91.67 88 100.00 100.00 6.53e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SUMO-2_polypeptide 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 $SUMO-2_polypeptide 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(de3) . 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 $SUMO-2_polypeptide 0.8 mM '[U-95% 13C; U-95% 15N]' 'sodium phoshate' 50 mM . 'sodium chloride' 150 mM . EDTA 1 mM . DSS 1 mM . 'deuterium oxide' 10 % . water 90 % . 'sodium azide' 0.01 % . 'Complete(R) protease inhibitor cocktail' . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H15N_NOESY_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY_HSQC _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _Sample_label $sample_1 save_ save_1H13C_NOESY_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_NOESY_HSQC _Sample_label $sample_1 save_ save_HBCB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBCB(CGCD)HD _Sample_label $sample_1 save_ save_HBCB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBCB(CGCDCE)HE _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15N_HSQC2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC2 _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15N_NOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH_TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_NOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_NOESY_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBCB(CGCD)HD _Saveframe_category NMR_applied_experiment _Experiment_name HBCB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBCB(CGCDCE)HE _Saveframe_category NMR_applied_experiment _Experiment_name HBCB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Human SUMO-2 monomer' _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 ASP C C 178.791 0.5 1 2 3 3 ASP CA C 56.116 0.5 1 3 3 3 ASP CB C 41.372 0.5 1 4 4 4 GLU H H 8.494 0.04 1 5 4 4 GLU HA H 4.23 0.04 1 6 4 4 GLU HB2 H 1.891 0.04 1 7 4 4 GLU HB3 H 1.891 0.04 1 8 4 4 GLU HG2 H 2.221 0.04 1 9 4 4 GLU HG3 H 2.221 0.04 1 10 4 4 GLU C C 179.251 0.5 1 11 4 4 GLU CA C 57.059 0.5 1 12 4 4 GLU CB C 32.601 0.5 1 13 4 4 GLU CG C 36.657 0.5 1 14 4 4 GLU N N 121.559 0.5 1 15 5 5 LYS H H 8.323 0.04 1 16 5 5 LYS HA H 4.534 0.04 1 17 5 5 LYS HB2 H 1.768 0.04 2 18 5 5 LYS HB3 H 1.726 0.04 2 19 5 5 LYS HG2 H 1.425 0.04 1 20 5 5 LYS HG3 H 1.425 0.04 1 21 5 5 LYS HD2 H 1.597 0.04 1 22 5 5 LYS HD3 H 1.597 0.04 1 23 5 5 LYS HE2 H 2.644 0.04 2 24 5 5 LYS HE3 H 2.536 0.04 2 25 5 5 LYS CA C 54.867 0.5 1 26 5 5 LYS CB C 32.53 0.5 1 27 5 5 LYS CG C 24.906 0.5 1 28 5 5 LYS CD C 29.011 0.5 1 29 5 5 LYS CE C 44.26 0.5 1 30 5 5 LYS N N 123.837 0.5 1 31 6 6 PRO HA H 4.374 0.04 1 32 6 6 PRO HB2 H 2.257 0.04 2 33 6 6 PRO HB3 H 1.843 0.04 2 34 6 6 PRO HG2 H 1.972 0.04 1 35 6 6 PRO HG3 H 1.972 0.04 1 36 6 6 PRO HD2 H 3.573 0.04 2 37 6 6 PRO HD3 H 3.777 0.04 2 38 6 6 PRO C C 179.961 0.5 1 39 6 6 PRO CA C 63.664 0.5 1 40 6 6 PRO CB C 32.53 0.5 1 41 6 6 PRO CG C 27.838 0.5 1 42 6 6 PRO CD C 51.298 0.5 1 43 7 7 LYS H H 8.43 0.04 1 44 7 7 LYS HA H 4.239 0.04 1 45 7 7 LYS HB2 H 1.784 0.04 2 46 7 7 LYS HB3 H 1.714 0.04 2 47 7 7 LYS HG2 H 1.457 0.04 2 48 7 7 LYS HG3 H 1.408 0.04 2 49 7 7 LYS HE2 H 2.971 0.04 1 50 7 7 LYS HE3 H 2.971 0.04 1 51 7 7 LYS C C 179.741 0.5 1 52 7 7 LYS CA C 57.72 0.5 1 53 7 7 LYS CB C 33.116 0.5 1 54 7 7 LYS CG C 24.906 0.5 1 55 7 7 LYS CE C 42.5 0.5 1 56 7 7 LYS N N 122.196 0.5 1 57 8 8 GLU H H 8.43 0.04 1 58 8 8 GLU HA H 4.267 0.04 1 59 8 8 GLU HB2 H 1.881 0.04 1 60 8 8 GLU HB3 H 1.881 0.04 1 61 8 8 GLU HG2 H 2.219 0.04 1 62 8 8 GLU HG3 H 2.219 0.04 1 63 8 8 GLU C C 179.861 0.5 1 64 8 8 GLU CA C 56.626 0.5 1 65 8 8 GLU CB C 30.62 0.5 1 66 8 8 GLU CG C 36.635 0.5 1 67 8 8 GLU N N 121.417 0.5 1 68 9 9 GLY H H 8.401 0.04 1 69 9 9 GLY HA2 H 3.918 0.04 2 70 9 9 GLY HA3 H 4.09 0.04 2 71 9 9 GLY C C 176.961 0.5 1 72 9 9 GLY CA C 45.433 0.5 1 73 9 9 GLY N N 109.89 0.5 1 74 10 10 VAL H H 7.912 0.04 1 75 10 10 VAL HA H 4.062 0.04 1 76 10 10 VAL HB H 2.015 0.04 1 77 10 10 VAL HG1 H 0.871 0.04 2 78 10 10 VAL HG2 H 0.871 0.04 2 79 10 10 VAL C C 179.231 0.5 1 80 10 10 VAL CA C 62.491 0.5 1 81 10 10 VAL CB C 32.891 0.5 1 82 10 10 VAL CG1 C 24.906 0.5 1 83 10 10 VAL CG2 C 21.387 0.5 1 84 10 10 VAL N N 119.461 0.5 1 85 11 11 LYS H H 8.447 0.04 1 86 11 11 LYS HA H 4.386 0.04 1 87 11 11 LYS HB2 H 1.795 0.04 2 88 11 11 LYS HB3 H 1.725 0.04 2 89 11 11 LYS HG2 H 1.414 0.04 2 90 11 11 LYS HG3 H 1.349 0.04 2 91 11 11 LYS HD2 H 1.639 0.04 1 92 11 11 LYS HD3 H 1.639 0.04 1 93 11 11 LYS HE2 H 2.966 0.04 2 94 11 11 LYS HE3 H 2.697 0.04 2 95 11 11 LYS C C 179.661 0.5 1 96 11 11 LYS CA C 56.04 0.5 1 97 11 11 LYS CB C 33.116 0.5 1 98 11 11 LYS CG C 24.906 0.5 1 99 11 11 LYS CD C 29.011 0.5 1 100 11 11 LYS CE C 42.551 0.5 1 101 11 11 LYS N N 125.478 0.5 1 102 12 12 THR H H 8.182 0.04 1 103 12 12 THR HA H 4.266 0.04 1 104 12 12 THR HB H 4.15 0.04 1 105 12 12 THR HG2 H 1.145 0.04 1 106 12 12 THR C C 177.521 0.5 1 107 12 12 THR CA C 62.321 0.5 1 108 12 12 THR CB C 70.3 0.5 1 109 12 12 THR CG2 C 21.973 0.5 1 110 12 12 THR N N 116.18 0.5 1 111 13 13 GLU H H 8.436 0.04 1 112 13 13 GLU HA H 4.273 0.04 1 113 13 13 GLU HB2 H 2.178 0.04 1 114 13 13 GLU HB3 H 2.178 0.04 1 115 13 13 GLU HG2 H 1.994 0.04 2 116 13 13 GLU HG3 H 1.877 0.04 2 117 13 13 GLU CA C 56.626 0.5 1 118 13 13 GLU CB C 30.541 0.5 1 119 13 13 GLU CG C 36.635 0.5 1 120 13 13 GLU N N 123.017 0.5 1 121 14 14 ASN H H 8.473 0.04 1 122 14 14 ASN HA H 4.648 0.04 1 123 14 14 ASN HB2 H 2.783 0.04 1 124 14 14 ASN HB3 H 2.783 0.04 1 125 14 14 ASN HD21 H 6.911 0.04 2 126 14 14 ASN HD22 H 7.615 0.04 2 127 14 14 ASN C C 177.881 0.5 1 128 14 14 ASN CA C 53.694 0.5 1 129 14 14 ASN CB C 39.407 0.5 1 130 14 14 ASN N N 119.735 0.5 1 131 14 14 ASN ND2 N 112.763 0.5 1 132 15 15 ASN H H 8.548 0.04 1 133 15 15 ASN HA H 4.869 0.04 1 134 15 15 ASN HB2 H 2.853 0.04 2 135 15 15 ASN HB3 H 2.628 0.04 2 136 15 15 ASN C C 177.891 0.5 1 137 15 15 ASN CA C 53.107 0.5 1 138 15 15 ASN CB C 39.014 0.5 1 139 15 15 ASN N N 120.282 0.5 1 140 16 16 ASP H H 8.36 0.04 1 141 16 16 ASP HA H 4.617 0.04 1 142 16 16 ASP HB2 H 2.623 0.04 1 143 16 16 ASP HB3 H 2.623 0.04 1 144 16 16 ASP C C 178.911 0.5 1 145 16 16 ASP CA C 54.911 0.5 1 146 16 16 ASP CB C 41.914 0.5 1 147 16 16 ASP N N 119.735 0.5 1 148 17 17 HIS H H 8.114 0.04 1 149 17 17 HIS HA H 4.861 0.04 1 150 17 17 HIS HB2 H 2.886 0.04 2 151 17 17 HIS HB3 H 2.805 0.04 2 152 17 17 HIS C C 177.751 0.5 1 153 17 17 HIS CA C 56.626 0.5 1 154 17 17 HIS CB C 31.943 0.5 1 155 17 17 HIS N N 116.453 0.5 1 156 18 18 ILE H H 9.082 0.04 1 157 18 18 ILE HA H 4.574 0.04 1 158 18 18 ILE HB H 1.575 0.04 1 159 18 18 ILE HG12 H 1.301 0.04 2 160 18 18 ILE HG13 H 0.828 0.04 2 161 18 18 ILE HG2 H 0.678 0.04 1 162 18 18 ILE HD1 H 0.431 0.04 1 163 18 18 ILE C C 175.801 0.5 1 164 18 18 ILE CA C 60.145 0.5 1 165 18 18 ILE CB C 42.5 0.5 1 166 18 18 ILE CG1 C 26.665 0.5 1 167 18 18 ILE CG2 C 16.695 0.5 1 168 18 18 ILE CD1 C 14.322 0.5 1 169 18 18 ILE N N 117.547 0.5 1 170 19 19 ASN H H 8.96 0.04 1 171 19 19 ASN HA H 5.421 0.04 1 172 19 19 ASN HB2 H 2.672 0.04 2 173 19 19 ASN HB3 H 2.477 0.04 2 174 19 19 ASN HD21 H 7.301 0.04 2 175 19 19 ASN HD22 H 6.765 0.04 2 176 19 19 ASN C C 177.711 0.5 1 177 19 19 ASN CA C 52.443 0.5 1 178 19 19 ASN CB C 40.741 0.5 1 179 19 19 ASN N N 122.47 0.5 1 180 19 19 ASN ND2 N 111.237 0.5 1 181 20 20 LEU H H 9.017 0.04 1 182 20 20 LEU HA H 5.034 0.04 1 183 20 20 LEU HB2 H 1.382 0.04 2 184 20 20 LEU HB3 H 1.161 0.04 2 185 20 20 LEU HG H 1.339 0.04 1 186 20 20 LEU HD1 H 0.592 0.04 1 187 20 20 LEU HD2 H 0.801 0.04 1 188 20 20 LEU C C 178.811 0.5 1 189 20 20 LEU CA C 53.694 0.5 1 190 20 20 LEU CB C 46.58 0.5 1 191 20 20 LEU CG C 27.252 0.5 1 192 20 20 LEU CD1 C 26.665 0.5 2 193 20 20 LEU CD2 C 23.146 0.5 2 194 20 20 LEU N N 123.294 0.5 1 195 21 21 LYS H H 8.618 0.04 1 196 21 21 LYS HA H 4.863 0.04 1 197 21 21 LYS HB3 H 1.886 0.04 1 198 21 21 LYS HG2 H 1.236 0.04 2 199 21 21 LYS HG3 H 1.177 0.04 2 200 21 21 LYS HD2 H 1.548 0.04 2 201 21 21 LYS HD3 H 1.5 0.04 2 202 21 21 LYS HE2 H 2.843 0.04 1 203 21 21 LYS HE3 H 2.843 0.04 1 204 21 21 LYS C C 178.231 0.5 1 205 21 21 LYS CA C 55.511 0.5 1 206 21 21 LYS CB C 34.876 0.5 1 207 21 21 LYS CG C 26.079 0.5 1 208 21 21 LYS CD C 29.597 0.5 1 209 21 21 LYS CE C 42.5 0.5 1 210 21 21 LYS N N 120.008 0.5 1 211 22 22 VAL H H 9.153 0.04 1 212 22 22 VAL HA H 4.861 0.04 1 213 22 22 VAL HB H 1.978 0.04 1 214 22 22 VAL HG1 H 0.71 0.04 2 215 22 22 VAL HG2 H 0.044 0.04 2 216 22 22 VAL C C 178.451 0.5 1 217 22 22 VAL CA C 61.904 0.5 1 218 22 22 VAL CB C 32.821 0.5 1 219 22 22 VAL CG1 C 21.973 0.5 2 220 22 22 VAL CG2 C 22.56 0.5 2 221 22 22 VAL N N 121.376 0.5 1 222 23 23 ALA H H 9.252 0.04 1 223 23 23 ALA HA H 5.217 0.04 1 224 23 23 ALA HB H 1.354 0.04 1 225 23 23 ALA C C 179.931 0.5 1 226 23 23 ALA CA C 51.298 0.5 1 227 23 23 ALA CB C 21.387 0.5 1 228 23 23 ALA N N 132.588 0.5 1 229 24 24 GLY H H 8.606 0.04 1 230 24 24 GLY HA2 H 3.745 0.04 2 231 24 24 GLY HA3 H 4.534 0.04 2 232 24 24 GLY C C 178.941 0.5 1 233 24 24 GLY CA C 44.26 0.5 1 234 24 24 GLY N N 109.616 0.5 1 235 25 25 GLN H H 8.935 0.04 1 236 25 25 GLN HA H 4.143 0.04 1 237 25 25 GLN HB2 H 2.156 0.04 2 238 25 25 GLN HB3 H 2.021 0.04 2 239 25 25 GLN HG2 H 2.402 0.04 1 240 25 25 GLN HG3 H 2.402 0.04 1 241 25 25 GLN HE21 H 7.462 0.04 2 242 25 25 GLN HE22 H 6.8 0.04 2 243 25 25 GLN C C 178.951 0.5 1 244 25 25 GLN CA C 58.385 0.5 1 245 25 25 GLN CB C 29.011 0.5 1 246 25 25 GLN CG C 34.876 0.5 1 247 25 25 GLN N N 120.555 0.5 1 248 25 25 GLN NE2 N 111.624 0.5 1 249 26 26 ASP H H 8.29 0.04 1 250 26 26 ASP HA H 4.474 0.04 1 251 26 26 ASP HB2 H 2.778 0.04 1 252 26 26 ASP HB3 H 2.778 0.04 1 253 26 26 ASP C C 179.841 0.5 1 254 26 26 ASP CA C 53.694 0.5 1 255 26 26 ASP CB C 40.154 0.5 1 256 26 26 ASP N N 116.727 0.5 1 257 27 27 GLY H H 7.874 0.04 1 258 27 27 GLY HA2 H 3.693 0.04 2 259 27 27 GLY HA3 H 4.266 0.04 2 260 27 27 GLY C C 177.371 0.5 1 261 27 27 GLY CA C 45.433 0.5 1 262 27 27 GLY N N 108.211 0.5 1 263 28 28 SER H H 7.981 0.04 1 264 28 28 SER HA H 4.316 0.04 1 265 28 28 SER HB2 H 3.911 0.04 2 266 28 28 SER HB3 H 3.852 0.04 2 267 28 28 SER C C 177.481 0.5 1 268 28 28 SER CA C 58.972 0.5 1 269 28 28 SER CB C 64.837 0.5 1 270 28 28 SER N N 116.727 0.5 1 271 29 29 VAL H H 8.52 0.04 1 272 29 29 VAL HA H 4.948 0.04 1 273 29 29 VAL HB H 1.902 0.04 1 274 29 29 VAL HG1 H 0.093 0.04 2 275 29 29 VAL HG2 H 0.86 0.04 2 276 29 29 VAL C C 178.501 0.5 1 277 29 29 VAL CA C 61.904 0.5 1 278 29 29 VAL CB C 35.462 0.5 1 279 29 29 VAL CG1 C 19.627 0.5 2 280 29 29 VAL CG2 C 22.53 0.5 2 281 29 29 VAL N N 122.196 0.5 1 282 30 30 VAL H H 8.599 0.04 1 283 30 30 VAL HA H 4.32 0.04 1 284 30 30 VAL HB H 2.042 0.04 1 285 30 30 VAL HG1 H 1.022 0.04 2 286 30 30 VAL HG2 H 0.748 0.04 2 287 30 30 VAL C C 177.321 0.5 1 288 30 30 VAL CA C 61.318 0.5 1 289 30 30 VAL CB C 34.85 0.5 1 290 30 30 VAL CG1 C 21.973 0.5 2 291 30 30 VAL CG2 C 23.146 0.5 2 292 30 30 VAL N N 126.845 0.5 1 293 31 31 GLN H H 8.425 0.04 1 294 31 31 GLN HA H 5.177 0.04 1 295 31 31 GLN HB2 H 2.021 0.04 2 296 31 31 GLN HB3 H 1.8 0.04 2 297 31 31 GLN HG2 H 2.171 0.04 2 298 31 31 GLN HG3 H 2.078 0.04 2 299 31 31 GLN C C 177.811 0.5 1 300 31 31 GLN CA C 55.453 0.5 1 301 31 31 GLN CB C 31.357 0.5 1 302 31 31 GLN CG C 34.876 0.5 1 303 31 31 GLN N N 124.931 0.5 1 304 32 32 PHE H H 9.078 0.04 1 305 32 32 PHE HA H 4.689 0.04 1 306 32 32 PHE HB2 H 2.939 0.04 2 307 32 32 PHE HB3 H 2.494 0.04 2 308 32 32 PHE HD1 H 7.198 0.04 1 309 32 32 PHE HD2 H 7.198 0.04 1 310 32 32 PHE HE1 H 7.08 0.04 3 311 32 32 PHE HE2 H 6.96 0.04 3 312 32 32 PHE CA C 57.721 0.5 1 313 32 32 PHE CB C 45.091 0.5 1 314 32 32 PHE N N 120.78 0.5 1 315 33 33 LYS C C 179.091 0.5 1 316 33 33 LYS CA C 55.791 0.5 1 317 33 33 LYS CB C 34.064 0.5 1 318 33 33 LYS CG C 25.185 0.5 1 319 33 33 LYS CD C 29.899 0.5 1 320 34 34 ILE H H 8.911 0.04 1 321 34 34 ILE HA H 4.832 0.04 1 322 34 34 ILE HB H 1.774 0.04 1 323 34 34 ILE HG12 H 1.446 0.04 2 324 34 34 ILE HG13 H 1.269 0.04 2 325 34 34 ILE HG2 H 0.742 0.04 1 326 34 34 ILE HD1 H 0.651 0.04 1 327 34 34 ILE CA C 59.558 0.5 1 328 34 34 ILE CB C 42.5 0.5 1 329 34 34 ILE CG1 C 27.252 0.5 1 330 34 34 ILE CG2 C 16.695 0.5 1 331 34 34 ILE CD1 C 14.935 0.5 1 332 34 34 ILE N N 122.154 0.5 1 333 35 35 LYS C C 181.501 0.5 1 334 35 35 LYS CA C 57.391 0.5 1 335 35 35 LYS CB C 32.541 0.5 1 336 35 35 LYS CG C 26.708 0.5 1 337 35 35 LYS CD C 29.93 0.5 1 338 35 35 LYS CE C 41.851 0.5 1 339 36 36 ARG H H 8.166 0.04 1 340 36 36 ARG HA H 3.578 0.04 1 341 36 36 ARG HB2 H 1.226 0.04 2 342 36 36 ARG HB3 H 1.484 0.04 2 343 36 36 ARG HG2 H 1.58 0.04 2 344 36 36 ARG HG3 H 1.236 0.04 2 345 36 36 ARG HD2 H 3.218 0.04 2 346 36 36 ARG HD3 H 3.122 0.04 2 347 36 36 ARG C C 178.891 0.5 1 348 36 36 ARG CA C 60.145 0.5 1 349 36 36 ARG CB C 30.184 0.5 1 350 36 36 ARG CD C 43.673 0.5 1 351 36 36 ARG N N 117.547 0.5 1 352 37 37 HIS H H 7.818 0.04 1 353 37 37 HIS HA H 4.738 0.04 1 354 37 37 HIS HB2 H 3.449 0.04 2 355 37 37 HIS HB3 H 2.961 0.04 2 356 37 37 HIS C C 177.371 0.5 1 357 37 37 HIS CA C 55.453 0.5 1 358 37 37 HIS CB C 29.011 0.5 1 359 37 37 HIS N N 110.983 0.5 1 360 38 38 THR H H 7.407 0.04 1 361 38 38 THR HA H 4.508 0.04 1 362 38 38 THR HB H 4.056 0.04 1 363 38 38 THR HG2 H 1.387 0.04 1 364 38 38 THR CA C 61.221 0.5 1 365 38 38 THR CB C 71.436 0.5 1 366 38 38 THR CG2 C 21.973 0.5 1 367 38 38 THR N N 121.376 0.5 1 368 39 39 PRO HA H 4.228 0.04 1 369 39 39 PRO HB2 H 2.285 0.04 1 370 39 39 PRO HB3 H 2.285 0.04 1 371 39 39 PRO HG2 H 2.064 0.04 2 372 39 39 PRO HG3 H 1.902 0.04 2 373 39 39 PRO HD2 H 3.903 0.04 2 374 39 39 PRO HD3 H 3.713 0.04 2 375 39 39 PRO C C 181.341 0.5 1 376 39 39 PRO CA C 63.077 0.5 1 377 39 39 PRO CB C 31.943 0.5 1 378 39 39 PRO CG C 28.426 0.5 1 379 39 39 PRO CD C 51.298 0.5 1 380 40 40 LEU H H 9.029 0.04 1 381 40 40 LEU HA H 3.723 0.04 1 382 40 40 LEU HB2 H 1.011 0.04 2 383 40 40 LEU HB3 H 1.65 0.04 2 384 40 40 LEU HG H 1.462 0.04 1 385 40 40 LEU HD1 H 0.517 0.04 2 386 40 40 LEU HD2 H 0.554 0.04 2 387 40 40 LEU C C 180.511 0.5 1 388 40 40 LEU CA C 57.799 0.5 1 389 40 40 LEU CB C 41.914 0.5 1 390 40 40 LEU CG C 29.597 0.5 1 391 40 40 LEU CD1 C 26.079 0.5 2 392 40 40 LEU CD2 C 25.492 0.5 2 393 40 40 LEU N N 122.6 0.5 1 394 41 41 SER H H 8.378 0.04 1 395 41 41 SER HA H 3.921 0.04 1 396 41 41 SER C C 179.001 0.5 1 397 41 41 SER CA C 61.985 0.5 1 398 41 41 SER CB C 62.911 0.5 1 399 41 41 SER N N 115.633 0.5 1 400 42 42 LYS H H 7.695 0.04 1 401 42 42 LYS HA H 3.927 0.04 1 402 42 42 LYS HB2 H 1.849 0.04 2 403 42 42 LYS HB3 H 1.709 0.04 2 404 42 42 LYS HG2 H 1.425 0.04 2 405 42 42 LYS HG3 H 1.468 0.04 2 406 42 42 LYS HD2 H 1.387 0.04 1 407 42 42 LYS HD3 H 1.387 0.04 1 408 42 42 LYS HE2 H 2.993 0.04 1 409 42 42 LYS HE3 H 2.993 0.04 1 410 42 42 LYS C C 182.071 0.5 1 411 42 42 LYS CA C 60.145 0.5 1 412 42 42 LYS CB C 33.116 0.5 1 413 42 42 LYS CG C 25.492 0.5 1 414 42 42 LYS CD C 29.597 0.5 1 415 42 42 LYS CE C 42.5 0.5 1 416 42 42 LYS N N 119.461 0.5 1 417 43 43 LEU H H 6.862 0.04 1 418 43 43 LEU HA H 3.541 0.04 1 419 43 43 LEU HB2 H 1.332 0.04 2 420 43 43 LEU HB3 H 1.29 0.04 2 421 43 43 LEU HD1 H 0.672 0.04 2 422 43 43 LEU HD2 H 0.146 0.04 2 423 43 43 LEU CA C 57.72 0.5 1 424 43 43 LEU CB C 42.5 0.5 1 425 43 43 LEU CG C 27.838 0.5 1 426 43 43 LEU CD1 C 26.665 0.5 2 427 43 43 LEU CD2 C 24.319 0.5 2 428 43 43 LEU N N 121.276 0.5 1 429 44 44 MET C C 180.391 0.5 1 430 44 44 MET CA C 58.361 0.5 1 431 45 45 LYS H H 8.243 0.04 1 432 45 45 LYS HA H 3.967 0.04 1 433 45 45 LYS HB2 H 1.629 0.04 2 434 45 45 LYS HB3 H 1.806 0.04 2 435 45 45 LYS HD2 H 1.371 0.04 1 436 45 45 LYS HD3 H 1.371 0.04 1 437 45 45 LYS HE2 H 2.654 0.04 1 438 45 45 LYS HE3 H 2.654 0.04 1 439 45 45 LYS C C 181.731 0.5 1 440 45 45 LYS CA C 60.145 0.5 1 441 45 45 LYS CB C 33.116 0.5 1 442 45 45 LYS CG C 26.064 0.5 1 443 45 45 LYS CD C 29.93 0.5 1 444 45 45 LYS CE C 42.5 0.5 1 445 45 45 LYS N N 118.367 0.5 1 446 46 46 ALA H H 7.455 0.04 1 447 46 46 ALA HA H 4.214 0.04 1 448 46 46 ALA HB H 1.49 0.04 1 449 46 46 ALA C C 183.721 0.5 1 450 46 46 ALA CA C 55.453 0.5 1 451 46 46 ALA CB C 17.42 0.5 1 452 46 46 ALA N N 121.376 0.5 1 453 47 47 TYR H H 8.788 0.04 1 454 47 47 TYR HA H 4.047 0.04 1 455 47 47 TYR HB2 H 2.993 0.04 2 456 47 47 TYR HB3 H 3.24 0.04 2 457 47 47 TYR HD1 H 7.079 0.04 1 458 47 47 TYR HD2 H 7.079 0.04 1 459 47 47 TYR HE1 H 6.638 0.04 1 460 47 47 TYR HE2 H 6.638 0.04 1 461 47 47 TYR C C 180.011 0.5 1 462 47 47 TYR CA C 63.502 0.5 1 463 47 47 TYR CB C 38.395 0.5 1 464 47 47 TYR N N 119.735 0.5 1 465 48 48 CYS H H 8.348 0.04 1 466 48 48 CYS HA H 3.739 0.04 1 467 48 48 CYS HB2 H 3.149 0.04 2 468 48 48 CYS HB3 H 3.052 0.04 2 469 48 48 CYS C C 180.321 0.5 1 470 48 48 CYS CA C 66.01 0.5 1 471 48 48 CYS CB C 26.678 0.5 1 472 48 48 CYS N N 116.727 0.5 1 473 49 49 GLU H H 8.319 0.04 1 474 49 49 GLU HA H 4.004 0.04 1 475 49 49 GLU HB2 H 2.128 0.04 1 476 49 49 GLU HB3 H 2.128 0.04 1 477 49 49 GLU HG2 H 2.413 0.04 1 478 49 49 GLU HG3 H 2.413 0.04 1 479 49 49 GLU C C 182.261 0.5 1 480 49 49 GLU CA C 59.558 0.5 1 481 49 49 GLU CB C 29.011 0.5 1 482 49 49 GLU CG C 36.635 0.5 1 483 49 49 GLU N N 118.641 0.5 1 484 50 50 ARG H H 7.996 0.04 1 485 50 50 ARG HA H 4.04 0.04 1 486 50 50 ARG HB2 H 1.988 0.04 2 487 50 50 ARG HB3 H 1.892 0.04 2 488 50 50 ARG HG2 H 1.752 0.04 1 489 50 50 ARG HG3 H 1.752 0.04 1 490 50 50 ARG HD2 H 3.159 0.04 2 491 50 50 ARG HD3 H 3.111 0.04 2 492 50 50 ARG C C 181.081 0.5 1 493 50 50 ARG CA C 58.972 0.5 1 494 50 50 ARG CB C 30.184 0.5 1 495 50 50 ARG CG C 27.252 0.5 1 496 50 50 ARG CD C 43.673 0.5 1 497 50 50 ARG N N 119.73 0.5 1 498 51 51 GLN H H 7.738 0.04 1 499 51 51 GLN HA H 4.247 0.04 1 500 51 51 GLN HB2 H 1.33 0.04 2 501 51 51 GLN HB3 H 1.988 0.04 2 502 51 51 GLN HG2 H 2.199 0.04 1 503 51 51 GLN HG3 H 2.199 0.04 1 504 51 51 GLN HE21 H 7.377 0.04 2 505 51 51 GLN HE22 H 6.874 0.04 2 506 51 51 GLN C C 179.211 0.5 1 507 51 51 GLN CA C 55.094 0.5 1 508 51 51 GLN CB C 30.77 0.5 1 509 51 51 GLN CG C 33.703 0.5 1 510 51 51 GLN N N 112.351 0.5 1 511 51 51 GLN NE2 N 111.423 0.5 1 512 52 52 GLY H H 7.726 0.04 1 513 52 52 GLY HA2 H 3.88 0.04 1 514 52 52 GLY HA3 H 3.88 0.04 1 515 52 52 GLY C C 177.611 0.5 1 516 52 52 GLY CA C 47.265 0.5 1 517 52 52 GLY N N 109.343 0.5 1 518 53 53 LEU H H 8.024 0.04 1 519 53 53 LEU HA H 4.648 0.04 1 520 53 53 LEU HB2 H 1.349 0.04 1 521 53 53 LEU HB3 H 1.349 0.04 1 522 53 53 LEU HG H 1.361 0.04 1 523 53 53 LEU HD1 H 0.846 0.04 2 524 53 53 LEU HD2 H 0.796 0.04 2 525 53 53 LEU C C 178.911 0.5 1 526 53 53 LEU CA C 53.107 0.5 1 527 53 53 LEU CB C 47.192 0.5 1 528 53 53 LEU CG C 29.011 0.5 1 529 53 53 LEU CD1 C 26.992 0.5 1 530 53 53 LEU CD2 C 24.319 0.5 1 531 53 53 LEU N N 118.914 0.5 1 532 54 54 SER H H 8.44 0.04 1 533 54 54 SER HA H 4.699 0.04 1 534 54 54 SER HB2 H 3.918 0.04 2 535 54 54 SER HB3 H 3.746 0.04 2 536 54 54 SER C C 178.911 0.5 1 537 54 54 SER CA C 56.851 0.5 1 538 54 54 SER CB C 64.837 0.5 1 539 54 54 SER N N 114.265 0.5 1 540 55 55 MET H H 8.926 0.04 1 541 55 55 MET HA H 4.298 0.04 1 542 55 55 MET HB2 H 2.113 0.04 1 543 55 55 MET HB3 H 2.113 0.04 1 544 55 55 MET HG2 H 2.697 0.04 1 545 55 55 MET HG3 H 2.697 0.04 1 546 55 55 MET C C 180.451 0.5 1 547 55 55 MET CA C 58.385 0.5 1 548 55 55 MET CB C 33.116 0.5 1 549 55 55 MET N N 126.025 0.5 1 550 56 56 ARG H H 7.996 0.04 1 551 56 56 ARG HA H 4.256 0.04 1 552 56 56 ARG HB2 H 2.112 0.04 1 553 56 56 ARG HB3 H 2.112 0.04 1 554 56 56 ARG HG2 H 1.65 0.04 1 555 56 56 ARG HG3 H 1.65 0.04 1 556 56 56 ARG C C 180.401 0.5 1 557 56 56 ARG CA C 58.385 0.5 1 558 56 56 ARG CB C 30.401 0.5 1 559 56 56 ARG CG C 27.639 0.5 1 560 56 56 ARG CD C 43.729 0.5 1 561 56 56 ARG N N 113.992 0.5 1 562 57 57 GLN H H 7.797 0.04 1 563 57 57 GLN HA H 4.426 0.04 1 564 57 57 GLN HB2 H 2.155 0.04 2 565 57 57 GLN HB3 H 1.985 0.04 2 566 57 57 GLN HG2 H 2.381 0.04 1 567 57 57 GLN HG3 H 2.381 0.04 1 568 57 57 GLN HE21 H 7.523 0.04 2 569 57 57 GLN HE22 H 6.897 0.04 2 570 57 57 GLN C C 178.171 0.5 1 571 57 57 GLN CA C 56.43 0.5 1 572 57 57 GLN CB C 31.051 0.5 1 573 57 57 GLN CG C 34.289 0.5 1 574 57 57 GLN N N 115.633 0.5 1 575 57 57 GLN NE2 N 111.825 0.5 1 576 58 58 ILE H H 7.304 0.04 1 577 58 58 ILE HA H 4.951 0.04 1 578 58 58 ILE HB H 1.618 0.04 1 579 58 58 ILE HG12 H 1.145 0.04 1 580 58 58 ILE HG13 H 1.145 0.04 1 581 58 58 ILE HG2 H 0.603 0.04 1 582 58 58 ILE HD1 H 0.667 0.04 1 583 58 58 ILE CA C 59.558 0.5 1 584 58 58 ILE CB C 41.327 0.5 1 585 58 58 ILE CG1 C 26.079 0.5 1 586 58 58 ILE CG2 C 19.01 0.5 1 587 58 58 ILE CD1 C 14.32 0.5 1 588 58 58 ILE N N 114.812 0.5 1 589 59 59 ARG H H 8.448 0.04 1 590 59 59 ARG HA H 4.583 0.04 1 591 59 59 ARG HG2 H 1.45 0.04 1 592 59 59 ARG HG3 H 1.45 0.04 1 593 59 59 ARG C C 176.801 0.5 1 594 59 59 ARG CA C 54.311 0.5 1 595 59 59 ARG CB C 33.581 0.5 1 596 59 59 ARG CG C 26.64 0.5 1 597 59 59 ARG CD C 41.372 0.5 1 598 59 59 ARG N N 120.829 0.5 1 599 60 60 PHE H H 9.042 0.04 1 600 60 60 PHE HA H 5.287 0.04 1 601 60 60 PHE HB2 H 2.848 0.04 2 602 60 60 PHE HB3 H 2.574 0.04 2 603 60 60 PHE HD1 H 7.047 0.04 1 604 60 60 PHE HD2 H 7.047 0.04 1 605 60 60 PHE HE1 H 6.832 0.04 1 606 60 60 PHE HE2 H 6.832 0.04 1 607 60 60 PHE C C 179.051 0.5 1 608 60 60 PHE CA C 56.666 0.5 1 609 60 60 PHE CB C 41.914 0.5 1 610 60 60 PHE N N 120.079 0.5 1 611 61 61 ARG H H 9.514 0.04 1 612 61 61 ARG HA H 5.192 0.04 1 613 61 61 ARG HB2 H 1.554 0.04 2 614 61 61 ARG HB3 H 1.688 0.04 2 615 61 61 ARG HG2 H 1.683 0.04 2 616 61 61 ARG HG3 H 1.387 0.04 2 617 61 61 ARG HD2 H 2.692 0.04 2 618 61 61 ARG HD3 H 2.665 0.04 2 619 61 61 ARG C C 176.821 0.5 1 620 61 61 ARG CA C 55.321 0.5 1 621 61 61 ARG CB C 34.876 0.5 1 622 61 61 ARG CG C 29.597 0.5 1 623 61 61 ARG CD C 41.914 0.5 1 624 61 61 ARG N N 121.564 0.5 1 625 62 62 PHE H H 8.994 0.04 1 626 62 62 PHE HA H 5.287 0.04 1 627 62 62 PHE HB2 H 2.841 0.04 2 628 62 62 PHE HB3 H 2.586 0.04 2 629 62 62 PHE HD1 H 7.338 0.04 1 630 62 62 PHE HD2 H 7.338 0.04 1 631 62 62 PHE HE1 H 6.993 0.04 1 632 62 62 PHE HE2 H 6.993 0.04 1 633 62 62 PHE C C 178.231 0.5 1 634 62 62 PHE CA C 56.352 0.5 1 635 62 62 PHE CB C 42.393 0.5 1 636 62 62 PHE N N 120.282 0.5 1 637 63 63 ASP H H 9.434 0.04 1 638 63 63 ASP HA H 4.004 0.04 1 639 63 63 ASP HB2 H 2.62 0.04 1 640 63 63 ASP HB3 H 2.62 0.04 1 641 63 63 ASP C C 178.931 0.5 1 642 63 63 ASP CA C 54.861 0.5 1 643 63 63 ASP CB C 39.014 0.5 1 644 63 63 ASP N N 131.768 0.5 1 645 64 64 GLY H H 8.659 0.04 1 646 64 64 GLY HA2 H 3.449 0.04 2 647 64 64 GLY HA3 H 4.115 0.04 2 648 64 64 GLY C C 177.031 0.5 1 649 64 64 GLY CA C 45.433 0.5 1 650 64 64 GLY N N 102.231 0.5 1 651 65 65 GLN H H 7.878 0.04 1 652 65 65 GLN HA H 4.883 0.04 1 653 65 65 GLN HB2 H 2.171 0.04 2 654 65 65 GLN HB3 H 2.037 0.04 2 655 65 65 GLN HG2 H 2.321 0.04 2 656 65 65 GLN HG3 H 2.391 0.04 2 657 65 65 GLN CA C 52.471 0.5 1 658 65 65 GLN CB C 30.421 0.5 1 659 65 65 GLN CG C 34.209 0.5 1 660 65 65 GLN N N 120.555 0.5 1 661 66 66 PRO HA H 4.685 0.04 1 662 66 66 PRO HB2 H 2.305 0.04 1 663 66 66 PRO HB3 H 2.305 0.04 1 664 66 66 PRO HG2 H 2.155 0.04 2 665 66 66 PRO HG3 H 1.919 0.04 2 666 66 66 PRO HD2 H 3.723 0.04 2 667 66 66 PRO HD3 H 3.933 0.04 2 668 66 66 PRO C C 179.331 0.5 1 669 66 66 PRO CA C 63.741 0.5 1 670 66 66 PRO CB C 32.531 0.5 1 671 66 66 PRO CG C 28.425 0.5 1 672 66 66 PRO CD C 51.298 0.5 1 673 67 67 ILE H H 7.865 0.04 1 674 67 67 ILE HA H 4.384 0.04 1 675 67 67 ILE HB H 1.639 0.04 1 676 67 67 ILE HG12 H 1.36 0.04 1 677 67 67 ILE HG13 H 1.36 0.04 1 678 67 67 ILE HG2 H 0.834 0.04 1 679 67 67 ILE HD1 H 0.603 0.04 1 680 67 67 ILE C C 178.091 0.5 1 681 67 67 ILE CA C 60.731 0.5 1 682 67 67 ILE CB C 40.741 0.5 1 683 67 67 ILE CG1 C 26.665 0.5 1 684 67 67 ILE CG2 C 19.627 0.5 1 685 67 67 ILE CD1 C 15.522 0.5 1 686 67 67 ILE N N 119.461 0.5 1 687 68 68 ASN H H 9.187 0.04 1 688 68 68 ASN HA H 4.948 0.04 1 689 68 68 ASN HB2 H 2.757 0.04 2 690 68 68 ASN HB3 H 2.631 0.04 2 691 68 68 ASN HD21 H 7.932 0.04 2 692 68 68 ASN HD22 H 6.928 0.04 2 693 68 68 ASN C C 179.031 0.5 1 694 68 68 ASN CA C 52.471 0.5 1 695 68 68 ASN CB C 41.327 0.5 1 696 68 68 ASN N N 123.837 0.5 1 697 68 68 ASN ND2 N 115.906 0.5 1 698 69 69 GLU H H 9.046 0.04 1 699 69 69 GLU HA H 3.733 0.04 1 700 69 69 GLU HB2 H 2.015 0.04 2 701 69 69 GLU HB3 H 1.967 0.04 2 702 69 69 GLU HG2 H 2.295 0.04 2 703 69 69 GLU HG3 H 2.219 0.04 2 704 69 69 GLU C C 178.901 0.5 1 705 69 69 GLU CA C 60.145 0.5 1 706 69 69 GLU CB C 30.911 0.5 1 707 69 69 GLU CG C 37.808 0.5 1 708 69 69 GLU N N 120.003 0.5 1 709 70 70 THR H H 7.239 0.04 1 710 70 70 THR HA H 4.433 0.04 1 711 70 70 THR HB H 4.132 0.04 1 712 70 70 THR HG2 H 1.177 0.04 1 713 70 70 THR C C 178.671 0.5 1 714 70 70 THR CA C 61.904 0.5 1 715 70 70 THR CB C 69.701 0.5 1 716 70 70 THR CG2 C 21.973 0.5 1 717 70 70 THR N N 101.959 0.5 1 718 71 71 ASP H H 7.531 0.04 1 719 71 71 ASP HA H 4.72 0.04 1 720 71 71 ASP HB2 H 2.837 0.04 2 721 71 71 ASP HB3 H 2.386 0.04 2 722 71 71 ASP C C 178.111 0.5 1 723 71 71 ASP CA C 55.453 0.5 1 724 71 71 ASP CB C 42.5 0.5 1 725 71 71 ASP N N 123.034 0.5 1 726 72 72 THR H H 7.333 0.04 1 727 72 72 THR HA H 5.035 0.04 1 728 72 72 THR HB H 4.357 0.04 1 729 72 72 THR HG2 H 0.952 0.04 1 730 72 72 THR CA C 57.911 0.5 1 731 72 72 THR CB C 69.941 0.5 1 732 72 72 THR CG2 C 21.387 0.5 1 733 72 72 THR N N 107.975 0.5 1 734 73 73 PRO HA H 4.191 0.04 1 735 73 73 PRO HG2 H 2.021 0.04 2 736 73 73 PRO HG3 H 2.113 0.04 2 737 73 73 PRO HD2 H 4.013 0.04 2 738 73 73 PRO HD3 H 3.723 0.04 2 739 73 73 PRO C C 181.761 0.5 1 740 73 73 PRO CA C 66.01 0.5 1 741 73 73 PRO CB C 32.571 0.5 1 742 73 73 PRO CG C 27.838 0.5 1 743 73 73 PRO CD C 51.298 0.5 1 744 74 74 ALA H H 8.225 0.04 1 745 74 74 ALA HA H 4.019 0.04 1 746 74 74 ALA HB H 0.963 0.04 1 747 74 74 ALA C C 184.311 0.5 1 748 74 74 ALA CA C 54.867 0.5 1 749 74 74 ALA CB C 18.454 0.5 1 750 74 74 ALA N N 116.453 0.5 1 751 75 75 GLN H H 7.92 0.04 1 752 75 75 GLN HA H 4.069 0.04 1 753 75 75 GLN HG2 H 2.001 0.04 1 754 75 75 GLN HG3 H 2.001 0.04 1 755 75 75 GLN C C 180.921 0.5 1 756 75 75 GLN CA C 58.945 0.5 1 757 75 75 GLN CB C 28.961 0.5 1 758 75 75 GLN CG C 34.3 0.5 1 759 75 75 GLN N N 119.989 0.5 1 760 76 76 LEU H H 7.392 0.04 1 761 76 76 LEU HA H 4.331 0.04 1 762 76 76 LEU HB2 H 1.64 0.04 2 763 76 76 LEU HB3 H 1.468 0.04 2 764 76 76 LEU HG H 1.253 0.04 1 765 76 76 LEU HD1 H 0.753 0.04 2 766 76 76 LEU HD2 H 0.86 0.04 2 767 76 76 LEU C C 177.801 0.5 1 768 76 76 LEU CA C 54.867 0.5 1 769 76 76 LEU CB C 42.5 0.5 1 770 76 76 LEU CG C 27.838 0.5 1 771 76 76 LEU CD1 C 26.079 0.5 2 772 76 76 LEU CD2 C 24.906 0.5 2 773 76 76 LEU N N 116.727 0.5 1 774 77 77 GLU H H 7.684 0.04 1 775 77 77 GLU HA H 3.754 0.04 1 776 77 77 GLU HB2 H 2.08 0.04 1 777 77 77 GLU HB3 H 2.08 0.04 1 778 77 77 GLU HG2 H 2.156 0.04 1 779 77 77 GLU HG3 H 2.156 0.04 1 780 77 77 GLU C C 179.081 0.5 1 781 77 77 GLU CA C 57.799 0.5 1 782 77 77 GLU CB C 26.079 0.5 1 783 77 77 GLU CG C 36.635 0.5 1 784 77 77 GLU N N 113.992 0.5 1 785 78 78 MET H H 7.732 0.04 1 786 78 78 MET HA H 4.184 0.04 1 787 78 78 MET HB2 H 1.285 0.04 2 788 78 78 MET HB3 H 1.226 0.04 2 789 78 78 MET HG2 H 2.113 0.04 1 790 78 78 MET HG3 H 2.113 0.04 1 791 78 78 MET C C 178.191 0.5 1 792 78 78 MET CA C 57.212 0.5 1 793 78 78 MET CB C 34.85 0.5 1 794 78 78 MET CG C 30.184 0.5 1 795 78 78 MET N N 116.321 0.5 1 796 79 79 GLU H H 9.357 0.04 1 797 79 79 GLU HA H 4.489 0.04 1 798 79 79 GLU HB2 H 2.07 0.04 2 799 79 79 GLU HB3 H 1.76 0.04 2 800 79 79 GLU HG2 H 2.371 0.04 1 801 79 79 GLU HG3 H 2.371 0.04 1 802 79 79 GLU C C 177.621 0.5 1 803 79 79 GLU CA C 53.694 0.5 1 804 79 79 GLU CB C 33.116 0.5 1 805 79 79 GLU CG C 36.049 0.5 1 806 79 79 GLU N N 121.809 0.5 1 807 80 80 ASP H H 8.392 0.04 1 808 80 80 ASP HA H 4.48 0.04 1 809 80 80 ASP C C 180.441 0.5 1 810 80 80 ASP CA C 57.401 0.5 1 811 80 80 ASP CB C 42.393 0.5 1 812 80 80 ASP N N 117.82 0.5 1 813 81 81 GLU H H 9.469 0.04 1 814 81 81 GLU HA H 3.681 0.04 1 815 81 81 GLU C C 178.561 0.5 1 816 81 81 GLU CA C 58.581 0.5 1 817 81 81 GLU CB C 26.281 0.5 1 818 81 81 GLU CG C 36.5 0.5 1 819 81 81 GLU N N 116.18 0.5 1 820 82 82 ASP H H 8.014 0.04 1 821 82 82 ASP HA H 4.856 0.04 1 822 82 82 ASP HB2 H 2.934 0.04 1 823 82 82 ASP HB3 H 2.934 0.04 1 824 82 82 ASP C C 177.601 0.5 1 825 82 82 ASP CA C 56.291 0.5 1 826 82 82 ASP CB C 42.393 0.5 1 827 82 82 ASP N N 120.282 0.5 1 828 83 83 THR H H 8.385 0.04 1 829 83 83 THR HA H 5.157 0.04 1 830 83 83 THR HB H 3.938 0.04 1 831 83 83 THR HG2 H 1.059 0.04 1 832 83 83 THR C C 177.131 0.5 1 833 83 83 THR CA C 62.491 0.5 1 834 83 83 THR CB C 71.867 0.5 1 835 83 83 THR CG2 C 22.56 0.5 1 836 83 83 THR N N 113.445 0.5 1 837 84 84 ILE H H 9.437 0.04 1 838 84 84 ILE HA H 4.541 0.04 1 839 84 84 ILE HB H 1.725 0.04 1 840 84 84 ILE HG12 H 1.586 0.04 2 841 84 84 ILE HG13 H 0.785 0.04 2 842 84 84 ILE HG2 H 0.903 0.04 1 843 84 84 ILE HD1 H 0.549 0.04 1 844 84 84 ILE C C 176.721 0.5 1 845 84 84 ILE CA C 60.731 0.5 1 846 84 84 ILE CB C 41.327 0.5 1 847 84 84 ILE CG1 C 26.315 0.5 1 848 84 84 ILE CG2 C 18.43 0.5 1 849 84 84 ILE CD1 C 14.935 0.5 1 850 84 84 ILE N N 126.919 0.5 1 851 85 85 ASP H H 8.986 0.04 1 852 85 85 ASP HA H 5.287 0.04 1 853 85 85 ASP HB2 H 2.463 0.04 1 854 85 85 ASP HB3 H 2.463 0.04 1 855 85 85 ASP C C 177.921 0.5 1 856 85 85 ASP CA C 54.531 0.5 1 857 85 85 ASP CB C 45.615 0.5 1 858 85 85 ASP N N 126.298 0.5 1 859 86 86 VAL H H 7.808 0.04 1 860 86 86 VAL HA H 4.669 0.04 1 861 86 86 VAL HB H 1.457 0.04 1 862 86 86 VAL HG1 H 0.425 0.04 2 863 86 86 VAL HG2 H 0.27 0.04 2 864 86 86 VAL C C 177.871 0.5 1 865 86 86 VAL CA C 60.731 0.5 1 866 86 86 VAL CB C 34.289 0.5 1 867 86 86 VAL CG1 C 21.973 0.5 2 868 86 86 VAL CG2 C 22.56 0.5 2 869 86 86 VAL N N 118.367 0.5 1 870 87 87 PHE H H 8.642 0.04 1 871 87 87 PHE HA H 4.688 0.04 1 872 87 87 PHE HB2 H 2.956 0.04 2 873 87 87 PHE HB3 H 2.66 0.04 2 874 87 87 PHE HD1 H 7.112 0.04 3 875 87 87 PHE HD2 H 7.001 0.04 3 876 87 87 PHE C C 177.231 0.5 1 877 87 87 PHE CA C 56.626 0.5 1 878 87 87 PHE CB C 41.914 0.5 1 879 87 87 PHE N N 124.384 0.5 1 880 88 88 GLN H H 8.583 0.04 1 881 88 88 GLN HA H 4.625 0.04 1 882 88 88 GLN HB2 H 2.058 0.04 2 883 88 88 GLN HB3 H 1.908 0.04 2 884 88 88 GLN HG2 H 2.284 0.04 1 885 88 88 GLN HG3 H 2.284 0.04 1 886 88 88 GLN C C 178.611 0.5 1 887 88 88 GLN CA C 55.453 0.5 1 888 88 88 GLN CB C 30.184 0.5 1 889 88 88 GLN CG C 34.289 0.5 1 890 88 88 GLN N N 121.376 0.5 1 891 89 89 GLN H H 8.42 0.04 1 892 89 89 GLN HA H 4.29 0.04 1 893 89 89 GLN HB2 H 1.898 0.04 1 894 89 89 GLN HB3 H 1.898 0.04 1 895 89 89 GLN HG2 H 2.714 0.04 1 896 89 89 GLN HG3 H 2.714 0.04 1 897 89 89 GLN C C 178.471 0.5 1 898 89 89 GLN CA C 56.43 0.5 1 899 89 89 GLN CB C 30.184 0.5 1 900 89 89 GLN CG C 33.703 0.5 1 901 89 89 GLN N N 123.474 0.5 1 902 90 90 GLN H H 8.618 0.04 1 903 90 90 GLN HA H 4.426 0.04 1 904 90 90 GLN HB2 H 1.97 0.04 1 905 90 90 GLN HB3 H 1.97 0.04 1 906 90 90 GLN HG2 H 2.326 0.04 1 907 90 90 GLN HG3 H 2.326 0.04 1 908 90 90 GLN HE21 H 7.398 0.04 2 909 90 90 GLN HE22 H 6.731 0.04 2 910 90 90 GLN C C 179.111 0.5 1 911 90 90 GLN CA C 56.43 0.5 1 912 90 90 GLN CB C 30.184 0.5 1 913 90 90 GLN CG C 33.36 0.5 1 914 90 90 GLN N N 122.21 0.5 1 915 90 90 GLN NE2 N 110.686 0.5 1 916 91 91 THR H H 8.281 0.04 1 917 91 91 THR HA H 4.346 0.04 1 918 91 91 THR HG2 H 1.151 0.04 1 919 91 91 THR C C 178.111 0.5 1 920 91 91 THR CA C 62.561 0.5 1 921 91 91 THR CB C 70.574 0.5 1 922 91 91 THR CG2 C 21.963 0.5 1 923 91 91 THR N N 115.458 0.5 1 924 92 92 GLY H H 8.483 0.04 1 925 92 92 GLY HA2 H 3.974 0.04 1 926 92 92 GLY HA3 H 3.974 0.04 1 927 92 92 GLY C C 177.511 0.5 1 928 92 92 GLY CA C 45.433 0.5 1 929 92 92 GLY N N 111.257 0.5 1 930 93 93 GLY H H 8.219 0.04 1 931 93 93 GLY HA2 H 3.868 0.04 1 932 93 93 GLY HA3 H 3.868 0.04 1 933 93 93 GLY C C 176.611 0.5 1 934 93 93 GLY CA C 45.694 0.5 1 935 93 93 GLY N N 108.522 0.5 1 936 94 94 VAL H H 7.795 0.04 1 937 94 94 VAL HA H 4.008 0.04 1 938 94 94 VAL HB H 1.919 0.04 1 939 94 94 VAL HG1 H 0.764 0.04 2 940 94 94 VAL HG2 H 0.49 0.04 2 941 94 94 VAL C C 177.851 0.5 1 942 94 94 VAL CA C 62.491 0.5 1 943 94 94 VAL CB C 33.116 0.5 1 944 94 94 VAL CG1 C 21.387 0.5 1 945 94 94 VAL CG2 C 21.387 0.5 1 946 94 94 VAL N N 118.914 0.5 1 947 95 95 TYR H H 7.7 0.04 1 948 95 95 TYR HA H 4.352 0.04 1 949 95 95 TYR HB2 H 3.014 0.04 2 950 95 95 TYR HB3 H 2.778 0.04 2 951 95 95 TYR HD1 H 7.122 0.04 3 952 95 95 TYR HD2 H 7.047 0.04 3 953 95 95 TYR HE1 H 6.842 0.04 3 954 95 95 TYR HE2 H 6.756 0.04 3 955 95 95 TYR CA C 59.558 0.5 1 956 95 95 TYR CB C 40.154 0.5 1 957 95 95 TYR N N 128.08 0.5 1 stop_ save_