data_11267 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human SUMO-2 (SMT3B), a Ubiquitin-like Protein ; _BMRB_accession_number 11267 _BMRB_flat_file_name bmr11267.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Zhao C. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 399 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-18 original author . stop_ _Original_release_date 2011-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Human SUMO-2 (SMT3B), a Ubiquitin-like Protein' _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 Zhao C. . . 2 Saito K. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'Ubiquitin-like protein SMT3B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ubiquitin-like molecule' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ubiquitin-like molecule' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSSGSSGMADEKPKEGVKTE NNDHINLKVAGQDGSVVQFK IKRHTPLSKLMKAYCERQGL SMRQIRFRFDGQPINETDTP AQLEMEDEDTIDVFQQQTSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 MET 9 ALA 10 ASP 11 GLU 12 LYS 13 PRO 14 LYS 15 GLU 16 GLY 17 VAL 18 LYS 19 THR 20 GLU 21 ASN 22 ASN 23 ASP 24 HIS 25 ILE 26 ASN 27 LEU 28 LYS 29 VAL 30 ALA 31 GLY 32 GLN 33 ASP 34 GLY 35 SER 36 VAL 37 VAL 38 GLN 39 PHE 40 LYS 41 ILE 42 LYS 43 ARG 44 HIS 45 THR 46 PRO 47 LEU 48 SER 49 LYS 50 LEU 51 MET 52 LYS 53 ALA 54 TYR 55 CYS 56 GLU 57 ARG 58 GLN 59 GLY 60 LEU 61 SER 62 MET 63 ARG 64 GLN 65 ILE 66 ARG 67 PHE 68 ARG 69 PHE 70 ASP 71 GLY 72 GLN 73 PRO 74 ILE 75 ASN 76 GLU 77 THR 78 ASP 79 THR 80 PRO 81 ALA 82 GLN 83 LEU 84 GLU 85 MET 86 GLU 87 ASP 88 GLU 89 ASP 90 THR 91 ILE 92 ASP 93 VAL 94 PHE 95 GLN 96 GLN 97 GLN 98 THR 99 SER 100 GLY 101 PRO 102 SER 103 SER 104 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-19 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 19961 entity_1 75.96 82 98.73 98.73 4.48e-50 PDB 1U4A "Solution Structure Of Human Sumo-3 C47s" 75.96 87 97.47 97.47 8.76e-49 PDB 1WM2 "Crystal Structure Of Human Sumo-2 Protein" 75.00 78 100.00 100.00 2.15e-50 PDB 1WM3 "Crystal Structure Of Human Sumo-2 Protein" 69.23 72 100.00 100.00 1.37e-45 PDB 1WZ0 "Solution Structure Of Human Sumo-2 (Smt3b), A Ubiquitin- Like Protein" 100.00 104 100.00 100.00 8.95e-70 PDB 2AWT "Solution Structure Of Human Small Ubiquitin-Like Modifier Protein Isoform 2 (Sumo-2)" 89.42 95 98.92 98.92 7.10e-61 PDB 2CKH "Senp1-sumo2 Complex" 75.96 79 98.73 98.73 4.90e-50 PDB 2D07 "Crystal Structure Of Sumo-3-Modified Thymine-Dna Glycosylase" 89.42 93 98.92 98.92 7.54e-61 PDB 2IO0 "Crystal Structure Of Human Senp2 In Complex With Presumo-2" 75.96 91 98.73 98.73 2.99e-50 PDB 2IO1 "Crystal Structure Of Human Senp2 In Complex With Presumo-3" 75.96 94 98.73 98.73 4.78e-50 PDB 2IO3 "Crystal Structure Of Human Senp2 In Complex With Rangap1- Sumo-2" 75.96 81 98.73 98.73 4.04e-50 PDB 2IYD "Senp1 Covalent Complex With Sumo-2" 75.96 81 98.73 98.73 5.13e-50 PDB 2MP2 "Solution Structure Of Sumo Dimer In Complex With Sim2-3 From Rnf4" 75.96 82 98.73 98.73 4.48e-50 PDB 2RPQ "Solution Structure Of A Sumo-Interacting Motif Of Mbd1- Containing Chromatin-Associated Factor 1 Bound To Sumo-3" 89.42 93 98.92 98.92 7.54e-61 PDB 3UIN "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2" 76.92 80 98.75 98.75 6.52e-51 PDB 3UIO "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 76.92 80 98.75 98.75 6.52e-51 PDB 3ZO5 "Structure Of Senp2-loop1 In Complex With Presumo-2" 75.96 89 98.73 98.73 3.62e-50 PDB 4NPN "Crystal Structure Of Human Tetra-sumo-2" 78.85 102 98.78 98.78 1.83e-52 PDB 5D2M "Complex Between Human Sumo2-rangap1, Ubc9 And Znf451" 75.96 83 98.73 98.73 4.82e-50 DBJ BAB28360 "unnamed protein product [Mus musculus]" 89.42 95 98.92 98.92 6.87e-61 DBJ BAC39397 "unnamed protein product [Mus musculus]" 89.42 95 98.92 98.92 6.87e-61 DBJ BAE21037 "unnamed protein product [Mus musculus]" 89.42 95 98.92 98.92 6.87e-61 DBJ BAE35772 "unnamed protein product [Mus musculus]" 89.42 95 98.92 98.92 6.87e-61 DBJ BAE39412 "unnamed protein product [Mus musculus]" 89.42 95 98.92 98.92 6.87e-61 EMBL CAA67897 "SMT3B protein [Homo sapiens]" 89.42 95 98.92 98.92 6.87e-61 EMBL CAG32064 "hypothetical protein RCJMB04_17a7 [Gallus gallus]" 89.42 95 98.92 98.92 6.87e-61 EMBL CAL37097 "SUMO2 protein [Sus scrofa]" 89.42 95 98.92 98.92 6.87e-61 GB AAB49682 "ubiquitin-like protein [Bos taurus]" 89.42 95 98.92 98.92 6.87e-61 GB AAB92355 "nonstructural protein P125-2, partial [Bovine viral diarrhea virus 1]" 90.38 239 97.87 97.87 2.98e-59 GB AAD45399 "MIF2 suppressor [Homo sapiens]" 89.42 95 98.92 98.92 6.87e-61 GB AAH08450 "SMT3 suppressor of mif two 3 homolog 2 (S. cerevisiae) [Homo sapiens]" 89.42 95 97.85 98.92 2.68e-60 GB AAH16775 "SMT3 suppressor of mif two 3 homolog 2 (S. cerevisiae) [Homo sapiens]" 89.42 95 98.92 98.92 6.87e-61 REF NP_001003422 "small ubiquitin-related modifier 2 precursor [Danio rerio]" 89.42 96 97.85 98.92 2.08e-60 REF NP_001074186 "small ubiquitin-related modifier 2 precursor [Gallus gallus]" 89.42 95 98.92 98.92 6.87e-61 REF NP_001185620 "small ubiquitin-related modifier 2 [Macaca mulatta]" 89.42 95 98.92 98.92 6.87e-61 REF NP_001231073 "small ubiquitin-related modifier 2 [Cricetulus griseus]" 89.42 95 98.92 98.92 6.87e-61 REF NP_001239218 "small ubiquitin-related modifier 2 [Canis lupus familiaris]" 89.42 95 98.92 98.92 6.87e-61 SP P61955 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=Ubiquitin-like protein SMT3B; Short=Smt3B; Flags:" 89.42 95 98.92 98.92 6.87e-61 SP P61956 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=HSMT3; AltName: Full=SMT3 homolog 2; AltName: Ful" 89.42 95 98.92 98.92 6.87e-61 SP P61957 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Ubiquitin-like prot" 89.42 95 98.92 98.92 6.87e-61 SP P61958 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=MIF2 suppressor; AltName: Full=SMT3 homolog 2; Al" 89.42 95 98.92 98.92 6.87e-61 SP P61959 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Sentrin-2; AltName:" 89.42 95 98.92 98.92 6.87e-61 TPG DAA13334 "TPA: SMT3 supressor of mif two 3 homolog 2-like isoform 1 [Bos taurus]" 89.42 95 97.85 97.85 3.48e-60 TPG DAA18189 "TPA: small ubiquitin-related modifier 2 precursor [Bos taurus]" 84.62 88 100.00 100.00 3.74e-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 $entity_1 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P040510-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.21mM protein U-15N, {13C;} 20mM d-Tris-HCl {(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.21 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.921 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.8 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRview $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'ubiquitin-like molecule' _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 7 7 GLY HA2 H 3.979 0.030 1 2 7 7 GLY HA3 H 3.979 0.030 1 3 7 7 GLY C C 174.248 0.300 1 4 7 7 GLY CA C 45.514 0.300 1 5 8 8 MET H H 8.195 0.030 1 6 8 8 MET HA H 4.505 0.030 1 7 8 8 MET HB2 H 2.012 0.030 2 8 8 8 MET HB3 H 2.128 0.030 2 9 8 8 MET HG2 H 2.544 0.030 2 10 8 8 MET HG3 H 2.624 0.030 2 11 8 8 MET C C 176.168 0.300 1 12 8 8 MET CA C 55.465 0.300 1 13 8 8 MET CB C 33.083 0.300 1 14 8 8 MET CG C 32.070 0.300 1 15 8 8 MET N N 119.874 0.300 1 16 9 9 ALA H H 8.389 0.030 1 17 9 9 ALA HA H 4.331 0.030 1 18 9 9 ALA HB H 1.406 0.030 1 19 9 9 ALA C C 177.408 0.300 1 20 9 9 ALA CA C 52.724 0.300 1 21 9 9 ALA CB C 19.240 0.300 1 22 9 9 ALA N N 125.080 0.300 1 23 10 10 ASP H H 8.267 0.030 1 24 10 10 ASP HA H 4.595 0.030 1 25 10 10 ASP HB2 H 2.604 0.030 2 26 10 10 ASP HB3 H 2.699 0.030 2 27 10 10 ASP C C 176.059 0.300 1 28 10 10 ASP CA C 54.336 0.300 1 29 10 10 ASP CB C 41.184 0.300 1 30 10 10 ASP N N 119.488 0.300 1 31 11 11 GLU H H 8.243 0.030 1 32 11 11 GLU HA H 4.290 0.030 1 33 11 11 GLU HB2 H 1.933 0.030 2 34 11 11 GLU HB3 H 2.013 0.030 2 35 11 11 GLU HG2 H 2.241 0.030 1 36 11 11 GLU HG3 H 2.241 0.030 1 37 11 11 GLU C C 176.252 0.300 1 38 11 11 GLU CA C 56.354 0.300 1 39 11 11 GLU CB C 30.521 0.300 1 40 11 11 GLU CG C 36.324 0.300 1 41 11 11 GLU N N 121.216 0.300 1 42 12 12 LYS H H 8.347 0.030 1 43 12 12 LYS HA H 4.286 0.030 1 44 12 12 LYS HB2 H 1.753 0.030 1 45 12 12 LYS HB3 H 1.753 0.030 1 46 12 12 LYS HG2 H 1.499 0.030 1 47 12 12 LYS HG3 H 1.499 0.030 1 48 12 12 LYS C C 174.453 0.300 1 49 12 12 LYS CA C 54.373 0.300 1 50 12 12 LYS CB C 32.360 0.300 1 51 12 12 LYS N N 123.983 0.300 1 52 13 13 PRO HA H 4.436 0.030 1 53 13 13 PRO HB2 H 1.876 0.030 2 54 13 13 PRO HB3 H 2.310 0.030 2 55 13 13 PRO HD2 H 3.639 0.030 2 56 13 13 PRO HD3 H 3.852 0.030 2 57 13 13 PRO HG2 H 2.047 0.030 1 58 13 13 PRO HG3 H 2.047 0.030 1 59 13 13 PRO C C 177.032 0.300 1 60 13 13 PRO CA C 63.076 0.300 1 61 13 13 PRO CB C 32.113 0.300 1 62 13 13 PRO CD C 50.733 0.300 1 63 13 13 PRO CG C 27.605 0.300 1 64 14 14 LYS H H 8.504 0.030 1 65 14 14 LYS HA H 4.264 0.030 1 66 14 14 LYS HB2 H 1.777 0.030 2 67 14 14 LYS HB3 H 1.852 0.030 2 68 14 14 LYS HD2 H 1.704 0.030 1 69 14 14 LYS HD3 H 1.704 0.030 1 70 14 14 LYS HE2 H 3.006 0.030 1 71 14 14 LYS HE3 H 3.006 0.030 1 72 14 14 LYS HG2 H 1.475 0.030 1 73 14 14 LYS HG3 H 1.475 0.030 1 74 14 14 LYS C C 176.785 0.300 1 75 14 14 LYS CA C 56.508 0.300 1 76 14 14 LYS CB C 33.014 0.300 1 77 14 14 LYS CD C 29.086 0.300 1 78 14 14 LYS CE C 42.246 0.300 1 79 14 14 LYS CG C 24.891 0.300 1 80 14 14 LYS N N 122.318 0.300 1 81 15 15 GLU H H 8.472 0.030 1 82 15 15 GLU HA H 4.287 0.030 1 83 15 15 GLU HB2 H 1.965 0.030 1 84 15 15 GLU HB3 H 1.965 0.030 1 85 15 15 GLU HG2 H 2.264 0.030 1 86 15 15 GLU HG3 H 2.264 0.030 1 87 15 15 GLU C C 176.927 0.300 1 88 15 15 GLU CA C 56.564 0.300 1 89 15 15 GLU CB C 30.398 0.300 1 90 15 15 GLU CG C 36.324 0.300 1 91 15 15 GLU N N 122.039 0.300 1 92 16 16 GLY H H 8.460 0.030 1 93 16 16 GLY HA2 H 3.967 0.030 1 94 16 16 GLY HA3 H 3.967 0.030 1 95 16 16 GLY C C 174.011 0.300 1 96 16 16 GLY CA C 45.256 0.300 1 97 16 16 GLY N N 110.244 0.300 1 98 17 17 VAL H H 7.974 0.030 1 99 17 17 VAL HA H 4.127 0.030 1 100 17 17 VAL HB H 2.059 0.030 1 101 17 17 VAL HG1 H 0.935 0.030 1 102 17 17 VAL HG2 H 0.941 0.030 1 103 17 17 VAL C C 176.288 0.300 1 104 17 17 VAL CA C 62.324 0.300 1 105 17 17 VAL CB C 32.809 0.300 1 106 17 17 VAL CG1 C 20.664 0.300 2 107 17 17 VAL CG2 C 21.196 0.300 2 108 17 17 VAL N N 119.535 0.300 1 109 18 18 LYS H H 8.518 0.030 1 110 18 18 LYS HA H 4.444 0.030 1 111 18 18 LYS HB2 H 1.867 0.030 2 112 18 18 LYS HB3 H 1.787 0.030 2 113 18 18 LYS HD2 H 1.704 0.030 1 114 18 18 LYS HD3 H 1.704 0.030 1 115 18 18 LYS HE2 H 2.995 0.030 1 116 18 18 LYS HE3 H 2.995 0.030 1 117 18 18 LYS HG2 H 1.464 0.030 1 118 18 18 LYS HG3 H 1.464 0.030 1 119 18 18 LYS C C 176.761 0.300 1 120 18 18 LYS CA C 56.277 0.300 1 121 18 18 LYS CB C 33.014 0.300 1 122 18 18 LYS CD C 29.003 0.300 1 123 18 18 LYS CE C 42.246 0.300 1 124 18 18 LYS CG C 24.809 0.300 1 125 18 18 LYS N N 125.846 0.300 1 126 19 19 THR H H 8.251 0.030 1 127 19 19 THR HA H 4.324 0.030 1 128 19 19 THR HB H 4.214 0.030 1 129 19 19 THR HG2 H 1.200 0.030 1 130 19 19 THR C C 174.521 0.300 1 131 19 19 THR CA C 61.898 0.300 1 132 19 19 THR CB C 69.867 0.300 1 133 19 19 THR CG2 C 21.502 0.300 1 134 19 19 THR N N 116.303 0.300 1 135 20 20 GLU H H 8.502 0.030 1 136 20 20 GLU HA H 4.334 0.030 1 137 20 20 GLU HB2 H 1.939 0.030 1 138 20 20 GLU HB3 H 1.939 0.030 1 139 20 20 GLU HG2 H 2.058 0.030 2 140 20 20 GLU HG3 H 2.241 0.030 2 141 20 20 GLU C C 176.077 0.300 1 142 20 20 GLU CA C 56.412 0.300 1 143 20 20 GLU CB C 30.568 0.300 1 144 20 20 GLU N N 123.209 0.300 1 145 21 21 ASN HA H 4.936 0.030 1 146 21 21 ASN HB2 H 2.686 0.030 2 147 21 21 ASN HB3 H 2.919 0.030 2 148 21 21 ASN HD21 H 6.963 0.030 2 149 21 21 ASN HD22 H 7.578 0.030 2 150 21 21 ASN CA C 52.762 0.300 1 151 21 21 ASN CB C 38.803 0.300 1 152 21 21 ASN ND2 N 111.856 0.300 1 153 23 23 ASP HA H 4.619 0.030 1 154 23 23 ASP HB2 H 2.699 0.030 1 155 23 23 ASP HB3 H 2.699 0.030 1 156 23 23 ASP C C 175.894 0.300 1 157 23 23 ASP CA C 54.564 0.300 1 158 23 23 ASP CB C 41.049 0.300 1 159 24 24 HIS H H 8.154 0.030 1 160 24 24 HIS HA H 4.870 0.030 1 161 24 24 HIS HB2 H 2.927 0.030 2 162 24 24 HIS HB3 H 2.812 0.030 2 163 24 24 HIS HD2 H 6.574 0.030 1 164 24 24 HIS HE1 H 7.758 0.030 1 165 24 24 HIS C C 175.053 0.300 1 166 24 24 HIS CA C 57.141 0.300 1 167 24 24 HIS CB C 32.235 0.300 1 168 24 24 HIS CD2 C 121.908 0.300 1 169 24 24 HIS CE1 C 138.763 0.300 1 170 24 24 HIS N N 117.325 0.300 1 171 25 25 ILE H H 9.139 0.030 1 172 25 25 ILE HA H 4.652 0.030 1 173 25 25 ILE HB H 1.625 0.030 1 174 25 25 ILE HD1 H 0.505 0.030 1 175 25 25 ILE HG12 H 0.909 0.030 2 176 25 25 ILE HG13 H 1.358 0.030 2 177 25 25 ILE HG2 H 0.760 0.030 1 178 25 25 ILE C C 172.861 0.300 1 179 25 25 ILE CA C 59.801 0.300 1 180 25 25 ILE CB C 42.246 0.300 1 181 25 25 ILE CD1 C 14.548 0.300 1 182 25 25 ILE CG1 C 26.487 0.300 1 183 25 25 ILE CG2 C 16.905 0.300 1 184 25 25 ILE N N 117.760 0.300 1 185 26 26 ASN H H 9.012 0.030 1 186 26 26 ASN HA H 5.476 0.030 1 187 26 26 ASN HB2 H 2.727 0.030 2 188 26 26 ASN HB3 H 2.562 0.030 2 189 26 26 ASN HD21 H 6.783 0.030 2 190 26 26 ASN HD22 H 8.098 0.030 2 191 26 26 ASN C C 174.666 0.300 1 192 26 26 ASN CA C 52.373 0.300 1 193 26 26 ASN CB C 40.371 0.300 1 194 26 26 ASN N N 122.590 0.300 1 195 26 26 ASN ND2 N 114.832 0.300 1 196 27 27 LEU H H 9.042 0.030 1 197 27 27 LEU HA H 5.121 0.030 1 198 27 27 LEU HB2 H 1.440 0.030 2 199 27 27 LEU HB3 H 1.227 0.030 2 200 27 27 LEU HD1 H 0.663 0.030 1 201 27 27 LEU HD2 H 0.872 0.030 1 202 27 27 LEU HG H 1.444 0.030 1 203 27 27 LEU C C 175.889 0.300 1 204 27 27 LEU CA C 53.008 0.300 1 205 27 27 LEU CB C 46.786 0.300 1 206 27 27 LEU CD1 C 26.725 0.300 2 207 27 27 LEU CD2 C 24.391 0.300 2 208 27 27 LEU CG C 27.166 0.300 1 209 27 27 LEU N N 123.392 0.300 1 210 28 28 LYS H H 8.658 0.030 1 211 28 28 LYS HA H 4.948 0.030 1 212 28 28 LYS HB2 H 1.953 0.030 2 213 28 28 LYS HB3 H 1.568 0.030 2 214 28 28 LYS HD2 H 1.601 0.030 1 215 28 28 LYS HD3 H 1.601 0.030 1 216 28 28 LYS HE2 H 2.885 0.030 2 217 28 28 LYS HE3 H 2.929 0.030 2 218 28 28 LYS HG2 H 1.262 0.030 2 219 28 28 LYS HG3 H 1.295 0.030 2 220 28 28 LYS C C 175.259 0.300 1 221 28 28 LYS CA C 55.094 0.300 1 222 28 28 LYS CB C 34.622 0.300 1 223 28 28 LYS CD C 29.250 0.300 1 224 28 28 LYS CE C 42.122 0.300 1 225 28 28 LYS CG C 25.796 0.300 1 226 28 28 LYS N N 120.353 0.300 1 227 29 29 VAL H H 9.185 0.030 1 228 29 29 VAL HA H 4.942 0.030 1 229 29 29 VAL HB H 2.048 0.030 1 230 29 29 VAL HG1 H 0.100 0.030 1 231 29 29 VAL HG2 H 0.774 0.030 1 232 29 29 VAL C C 175.465 0.300 1 233 29 29 VAL CA C 61.278 0.300 1 234 29 29 VAL CB C 32.605 0.300 1 235 29 29 VAL CG1 C 22.528 0.300 2 236 29 29 VAL CG2 C 21.751 0.300 2 237 29 29 VAL N N 121.595 0.300 1 238 30 30 ALA H H 9.308 0.030 1 239 30 30 ALA HA H 5.284 0.030 1 240 30 30 ALA HB H 1.431 0.030 1 241 30 30 ALA C C 177.015 0.300 1 242 30 30 ALA CA C 50.841 0.300 1 243 30 30 ALA CB C 21.129 0.300 1 244 30 30 ALA N N 132.969 0.300 1 245 31 31 GLY H H 8.643 0.030 1 246 31 31 GLY HA2 H 4.609 0.030 2 247 31 31 GLY HA3 H 3.809 0.030 2 248 31 31 GLY C C 175.999 0.300 1 249 31 31 GLY CA C 43.926 0.300 1 250 31 31 GLY N N 109.831 0.300 1 251 32 32 GLN H H 9.001 0.030 1 252 32 32 GLN HA H 4.206 0.030 1 253 32 32 GLN HB2 H 2.253 0.030 2 254 32 32 GLN HB3 H 2.084 0.030 2 255 32 32 GLN HE21 H 7.627 0.030 2 256 32 32 GLN HE22 H 6.997 0.030 2 257 32 32 GLN HG2 H 2.476 0.030 1 258 32 32 GLN HG3 H 2.476 0.030 1 259 32 32 GLN C C 175.999 0.300 1 260 32 32 GLN CA C 57.862 0.300 1 261 32 32 GLN CB C 28.838 0.300 1 262 32 32 GLN CG C 34.800 0.300 1 263 32 32 GLN N N 120.713 0.300 1 264 32 32 GLN NE2 N 113.905 0.300 1 265 33 33 ASP H H 8.320 0.030 1 266 33 33 ASP HA H 4.546 0.030 1 267 33 33 ASP HB2 H 3.076 0.030 2 268 33 33 ASP HB3 H 2.693 0.030 2 269 33 33 ASP C C 176.978 0.300 1 270 33 33 ASP CA C 53.173 0.300 1 271 33 33 ASP CB C 40.146 0.300 1 272 33 33 ASP N N 116.937 0.300 1 273 34 34 GLY H H 7.921 0.030 1 274 34 34 GLY HA2 H 4.324 0.030 2 275 34 34 GLY HA3 H 3.763 0.030 2 276 34 34 GLY C C 174.399 0.300 1 277 34 34 GLY CA C 45.301 0.300 1 278 34 34 GLY N N 108.326 0.300 1 279 35 35 SER H H 8.023 0.030 1 280 35 35 SER HA H 4.384 0.030 1 281 35 35 SER HB2 H 3.921 0.030 2 282 35 35 SER HB3 H 3.985 0.030 2 283 35 35 SER C C 174.545 0.300 1 284 35 35 SER CA C 58.561 0.300 1 285 35 35 SER CB C 64.186 0.300 1 286 35 35 SER N N 116.891 0.300 1 287 36 36 VAL H H 8.566 0.030 1 288 36 36 VAL HA H 5.008 0.030 1 289 36 36 VAL HB H 1.971 0.030 1 290 36 36 VAL HG1 H 0.872 0.030 1 291 36 36 VAL HG2 H 0.976 0.030 1 292 36 36 VAL C C 175.526 0.300 1 293 36 36 VAL CA C 61.961 0.300 1 294 36 36 VAL CB C 35.092 0.300 1 295 36 36 VAL CG1 C 21.884 0.300 2 296 36 36 VAL CG2 C 21.371 0.300 2 297 36 36 VAL N N 122.494 0.300 1 298 37 37 VAL H H 8.638 0.030 1 299 37 37 VAL HA H 4.390 0.030 1 300 37 37 VAL HB H 2.114 0.030 1 301 37 37 VAL HG1 H 0.820 0.030 1 302 37 37 VAL HG2 H 1.095 0.030 1 303 37 37 VAL C C 174.351 0.300 1 304 37 37 VAL CA C 61.021 0.300 1 305 37 37 VAL CB C 34.896 0.300 1 306 37 37 VAL CG1 C 22.700 0.300 2 307 37 37 VAL CG2 C 21.519 0.300 2 308 37 37 VAL N N 127.168 0.300 1 309 38 38 GLN H H 8.474 0.030 1 310 38 38 GLN HA H 5.237 0.030 1 311 38 38 GLN HB2 H 2.096 0.030 2 312 38 38 GLN HB3 H 1.862 0.030 2 313 38 38 GLN HE21 H 6.918 0.030 2 314 38 38 GLN HE22 H 7.408 0.030 2 315 38 38 GLN HG2 H 2.238 0.030 2 316 38 38 GLN HG3 H 2.160 0.030 2 317 38 38 GLN C C 174.956 0.300 1 318 38 38 GLN CA C 55.240 0.300 1 319 38 38 GLN CB C 31.245 0.300 1 320 38 38 GLN CG C 34.683 0.300 1 321 38 38 GLN N N 125.145 0.300 1 322 38 38 GLN NE2 N 111.668 0.300 1 323 39 39 PHE H H 9.116 0.030 1 324 39 39 PHE HA H 4.723 0.030 1 325 39 39 PHE HB2 H 2.566 0.030 2 326 39 39 PHE HB3 H 2.995 0.030 2 327 39 39 PHE HD1 H 7.237 0.030 1 328 39 39 PHE HD2 H 7.237 0.030 1 329 39 39 PHE HE1 H 7.109 0.030 1 330 39 39 PHE HE2 H 7.109 0.030 1 331 39 39 PHE HZ H 7.272 0.030 1 332 39 39 PHE C C 173.648 0.300 1 333 39 39 PHE CA C 57.434 0.300 1 334 39 39 PHE CB C 44.862 0.300 1 335 39 39 PHE CD1 C 132.218 0.300 1 336 39 39 PHE CD2 C 132.218 0.300 1 337 39 39 PHE CE1 C 128.347 0.300 1 338 39 39 PHE CE2 C 128.347 0.300 1 339 39 39 PHE CZ C 130.919 0.300 1 340 39 39 PHE N N 121.106 0.300 1 341 40 40 LYS H H 8.460 0.030 1 342 40 40 LYS HA H 5.366 0.030 1 343 40 40 LYS HB2 H 1.600 0.030 2 344 40 40 LYS HB3 H 1.665 0.030 2 345 40 40 LYS HD2 H 1.440 0.030 1 346 40 40 LYS HD3 H 1.440 0.030 1 347 40 40 LYS HE2 H 2.664 0.030 1 348 40 40 LYS HE3 H 2.664 0.030 1 349 40 40 LYS HG2 H 1.195 0.030 2 350 40 40 LYS HG3 H 1.308 0.030 2 351 40 40 LYS C C 176.252 0.300 1 352 40 40 LYS CA C 55.442 0.300 1 353 40 40 LYS CB C 34.035 0.300 1 354 40 40 LYS CD C 29.250 0.300 1 355 40 40 LYS CE C 41.670 0.300 1 356 40 40 LYS CG C 25.003 0.300 1 357 40 40 LYS N N 122.834 0.300 1 358 41 41 ILE H H 8.989 0.030 1 359 41 41 ILE HA H 4.880 0.030 1 360 41 41 ILE HB H 1.839 0.030 1 361 41 41 ILE HD1 H 0.744 0.030 1 362 41 41 ILE HG12 H 1.502 0.030 2 363 41 41 ILE HG13 H 1.342 0.030 2 364 41 41 ILE HG2 H 0.819 0.030 1 365 41 41 ILE C C 173.600 0.300 1 366 41 41 ILE CA C 59.406 0.300 1 367 41 41 ILE CB C 42.419 0.300 1 368 41 41 ILE CD1 C 14.527 0.300 1 369 41 41 ILE CG1 C 26.713 0.300 1 370 41 41 ILE CG2 C 16.569 0.300 1 371 41 41 ILE N N 122.558 0.300 1 372 42 42 LYS H H 8.255 0.030 1 373 42 42 LYS HA H 4.499 0.030 1 374 42 42 LYS HB2 H 1.787 0.030 2 375 42 42 LYS HB3 H 1.849 0.030 2 376 42 42 LYS HD2 H 1.555 0.030 1 377 42 42 LYS HD3 H 1.555 0.030 1 378 42 42 LYS HE2 H 2.884 0.030 2 379 42 42 LYS HE3 H 2.917 0.030 2 380 42 42 LYS HG2 H 1.238 0.030 2 381 42 42 LYS HG3 H 0.784 0.030 2 382 42 42 LYS C C 178.541 0.300 1 383 42 42 LYS CA C 56.944 0.300 1 384 42 42 LYS CB C 32.378 0.300 1 385 42 42 LYS CD C 29.415 0.300 1 386 42 42 LYS CE C 42.122 0.300 1 387 42 42 LYS CG C 26.033 0.300 1 388 42 42 LYS N N 123.923 0.300 1 389 43 43 ARG H H 8.166 0.030 1 390 43 43 ARG HA H 3.637 0.030 1 391 43 43 ARG HB2 H 1.303 0.030 2 392 43 43 ARG HB3 H 1.510 0.030 2 393 43 43 ARG HD2 H 3.202 0.030 2 394 43 43 ARG HD3 H 3.299 0.030 2 395 43 43 ARG HG2 H 1.601 0.030 2 396 43 43 ARG HG3 H 1.511 0.030 2 397 43 43 ARG C C 175.683 0.300 1 398 43 43 ARG CA C 59.803 0.300 1 399 43 43 ARG CB C 29.886 0.300 1 400 43 43 ARG CD C 43.068 0.300 1 401 43 43 ARG CG C 30.378 0.300 1 402 43 43 ARG N N 118.045 0.300 1 403 44 44 HIS H H 7.745 0.030 1 404 44 44 HIS HA H 4.836 0.030 1 405 44 44 HIS HB2 H 3.373 0.030 2 406 44 44 HIS HB3 H 2.933 0.030 2 407 44 44 HIS HD2 H 6.982 0.030 1 408 44 44 HIS HE1 H 7.689 0.030 1 409 44 44 HIS C C 174.944 0.300 1 410 44 44 HIS CA C 55.283 0.300 1 411 44 44 HIS CB C 29.996 0.300 1 412 44 44 HIS CD2 C 119.121 0.300 1 413 44 44 HIS CE1 C 138.420 0.300 1 414 44 44 HIS N N 111.663 0.300 1 415 45 45 THR H H 7.430 0.030 1 416 45 45 THR HA H 4.578 0.030 1 417 45 45 THR HB H 4.125 0.030 1 418 45 45 THR HG2 H 1.444 0.030 1 419 45 45 THR C C 170.915 0.300 1 420 45 45 THR CA C 60.624 0.300 1 421 45 45 THR CB C 70.743 0.300 1 422 45 45 THR CG2 C 21.731 0.300 1 423 45 45 THR N N 121.411 0.300 1 424 46 46 PRO HA H 4.283 0.030 1 425 46 46 PRO HB2 H 2.333 0.030 2 426 46 46 PRO HB3 H 2.093 0.030 2 427 46 46 PRO HD2 H 4.012 0.030 2 428 46 46 PRO HD3 H 3.771 0.030 2 429 46 46 PRO HG2 H 1.971 0.030 2 430 46 46 PRO HG3 H 2.144 0.030 2 431 46 46 PRO C C 178.461 0.300 1 432 46 46 PRO CA C 62.788 0.300 1 433 46 46 PRO CB C 32.277 0.300 1 434 46 46 PRO CD C 51.129 0.300 1 435 46 46 PRO CG C 28.068 0.300 1 436 47 47 LEU H H 9.076 0.030 1 437 47 47 LEU HA H 3.800 0.030 1 438 47 47 LEU HB2 H 1.728 0.030 2 439 47 47 LEU HB3 H 1.083 0.030 2 440 47 47 LEU HD1 H 0.590 0.030 1 441 47 47 LEU HD2 H 0.632 0.030 1 442 47 47 LEU HG H 1.521 0.030 1 443 47 47 LEU C C 177.512 0.300 1 444 47 47 LEU CA C 57.530 0.300 1 445 47 47 LEU CB C 41.669 0.300 1 446 47 47 LEU CD1 C 26.627 0.300 2 447 47 47 LEU CD2 C 24.660 0.300 2 448 47 47 LEU CG C 29.168 0.300 1 449 47 47 LEU N N 122.650 0.300 1 450 48 48 SER H H 8.400 0.030 1 451 48 48 SER HA H 3.968 0.030 1 452 48 48 SER C C 176.064 0.300 1 453 48 48 SER CA C 62.167 0.300 1 454 48 48 SER N N 115.725 0.300 1 455 49 49 LYS H H 7.732 0.030 1 456 49 49 LYS HA H 3.993 0.030 1 457 49 49 LYS HB2 H 1.932 0.030 2 458 49 49 LYS HB3 H 1.781 0.030 2 459 49 49 LYS HD2 H 1.738 0.030 1 460 49 49 LYS HD3 H 1.738 0.030 1 461 49 49 LYS HE2 H 3.063 0.030 1 462 49 49 LYS HE3 H 3.063 0.030 1 463 49 49 LYS HG2 H 1.456 0.030 2 464 49 49 LYS HG3 H 1.570 0.030 2 465 49 49 LYS C C 179.123 0.300 1 466 49 49 LYS CA C 59.724 0.300 1 467 49 49 LYS CB C 32.319 0.300 1 468 49 49 LYS CD C 29.250 0.300 1 469 49 49 LYS CE C 42.410 0.300 1 470 49 49 LYS CG C 25.354 0.300 1 471 49 49 LYS N N 119.586 0.300 1 472 50 50 LEU H H 6.961 0.030 1 473 50 50 LEU HA H 3.621 0.030 1 474 50 50 LEU HB2 H 1.372 0.030 2 475 50 50 LEU HB3 H 1.459 0.030 2 476 50 50 LEU HD1 H 0.205 0.030 1 477 50 50 LEU HD2 H 0.405 0.030 1 478 50 50 LEU HG H 0.710 0.030 1 479 50 50 LEU C C 177.388 0.300 1 480 50 50 LEU CA C 57.952 0.300 1 481 50 50 LEU CB C 42.221 0.300 1 482 50 50 LEU CD1 C 24.143 0.300 2 483 50 50 LEU CD2 C 27.393 0.300 2 484 50 50 LEU CG C 26.487 0.300 1 485 50 50 LEU N N 121.884 0.300 1 486 51 51 MET H H 8.268 0.030 1 487 51 51 MET HA H 3.304 0.030 1 488 51 51 MET HB2 H 1.710 0.030 1 489 51 51 MET HB3 H 1.710 0.030 1 490 51 51 MET HE H 1.517 0.030 1 491 51 51 MET HG2 H 0.303 0.030 2 492 51 51 MET HG3 H 1.891 0.030 2 493 51 51 MET C C 177.935 0.300 1 494 51 51 MET CA C 59.656 0.300 1 495 51 51 MET CB C 32.891 0.300 1 496 51 51 MET CE C 17.633 0.300 1 497 51 51 MET CG C 31.472 0.300 1 498 51 51 MET N N 119.105 0.300 1 499 52 52 LYS H H 8.276 0.030 1 500 52 52 LYS HA H 4.021 0.030 1 501 52 52 LYS HB2 H 1.876 0.030 1 502 52 52 LYS HB3 H 1.876 0.030 1 503 52 52 LYS HD2 H 1.694 0.030 1 504 52 52 LYS HD3 H 1.694 0.030 1 505 52 52 LYS HE2 H 2.978 0.030 1 506 52 52 LYS HE3 H 2.978 0.030 1 507 52 52 LYS HG2 H 1.441 0.030 2 508 52 52 LYS HG3 H 1.600 0.030 2 509 52 52 LYS C C 178.759 0.300 1 510 52 52 LYS CA C 59.944 0.300 1 511 52 52 LYS CB C 32.728 0.300 1 512 52 52 LYS CD C 29.432 0.300 1 513 52 52 LYS CE C 42.246 0.300 1 514 52 52 LYS CG C 25.807 0.300 1 515 52 52 LYS N N 118.577 0.300 1 516 53 53 ALA H H 7.516 0.030 1 517 53 53 ALA HA H 4.272 0.030 1 518 53 53 ALA HB H 1.556 0.030 1 519 53 53 ALA C C 180.806 0.300 1 520 53 53 ALA CA C 55.119 0.300 1 521 53 53 ALA CB C 18.551 0.300 1 522 53 53 ALA N N 121.660 0.300 1 523 54 54 TYR H H 8.843 0.030 1 524 54 54 TYR HA H 4.124 0.030 1 525 54 54 TYR HB2 H 3.309 0.030 2 526 54 54 TYR HB3 H 3.061 0.030 2 527 54 54 TYR HD1 H 7.124 0.030 1 528 54 54 TYR HD2 H 7.124 0.030 1 529 54 54 TYR HE1 H 6.685 0.030 1 530 54 54 TYR HE2 H 6.685 0.030 1 531 54 54 TYR C C 177.064 0.300 1 532 54 54 TYR CA C 63.147 0.300 1 533 54 54 TYR CB C 38.374 0.300 1 534 54 54 TYR CD1 C 132.016 0.300 1 535 54 54 TYR CD2 C 132.016 0.300 1 536 54 54 TYR CE1 C 118.749 0.300 1 537 54 54 TYR CE2 C 118.749 0.300 1 538 54 54 TYR N N 120.102 0.300 1 539 55 55 CYS H H 8.390 0.030 1 540 55 55 CYS HA H 3.802 0.030 1 541 55 55 CYS HB2 H 3.119 0.030 2 542 55 55 CYS HB3 H 3.217 0.030 2 543 55 55 CYS C C 177.343 0.300 1 544 55 55 CYS CA C 65.808 0.300 1 545 55 55 CYS CB C 26.227 0.300 1 546 55 55 CYS N N 117.069 0.300 1 547 56 56 GLU H H 8.340 0.030 1 548 56 56 GLU HA H 4.108 0.030 1 549 56 56 GLU HB2 H 2.193 0.030 2 550 56 56 GLU HB3 H 2.110 0.030 2 551 56 56 GLU HG2 H 2.297 0.030 2 552 56 56 GLU HG3 H 2.475 0.030 2 553 56 56 GLU C C 179.329 0.300 1 554 56 56 GLU CA C 59.304 0.300 1 555 56 56 GLU CB C 29.638 0.300 1 556 56 56 GLU CG C 36.457 0.300 1 557 56 56 GLU N N 118.832 0.300 1 558 57 57 ARG H H 8.022 0.030 1 559 57 57 ARG HA H 4.112 0.030 1 560 57 57 ARG HB2 H 1.968 0.030 2 561 57 57 ARG HB3 H 2.048 0.030 2 562 57 57 ARG HD2 H 3.178 0.030 2 563 57 57 ARG HD3 H 3.229 0.030 2 564 57 57 ARG HG2 H 1.818 0.030 1 565 57 57 ARG HG3 H 1.818 0.030 1 566 57 57 ARG C C 178.141 0.300 1 567 57 57 ARG CA C 58.659 0.300 1 568 57 57 ARG CB C 30.187 0.300 1 569 57 57 ARG CD C 43.644 0.300 1 570 57 57 ARG CG C 26.947 0.300 1 571 57 57 ARG N N 119.558 0.300 1 572 58 58 GLN H H 7.769 0.030 1 573 58 58 GLN HA H 4.302 0.030 1 574 58 58 GLN HB2 H 1.396 0.030 2 575 58 58 GLN HB3 H 2.036 0.030 2 576 58 58 GLN HE21 H 6.721 0.030 2 577 58 58 GLN HE22 H 6.791 0.030 2 578 58 58 GLN HG2 H 1.704 0.030 1 579 58 58 GLN HG3 H 1.704 0.030 1 580 58 58 GLN C C 176.240 0.300 1 581 58 58 GLN CA C 54.719 0.300 1 582 58 58 GLN CB C 30.521 0.300 1 583 58 58 GLN CG C 33.527 0.300 1 584 58 58 GLN N N 112.660 0.300 1 585 58 58 GLN NE2 N 109.301 0.300 1 586 59 59 GLY H H 7.748 0.030 1 587 59 59 GLY HA2 H 3.942 0.030 1 588 59 59 GLY HA3 H 3.942 0.030 1 589 59 59 GLY C C 174.653 0.300 1 590 59 59 GLY CA C 46.814 0.300 1 591 59 59 GLY N N 109.842 0.300 1 592 60 60 LEU H H 8.073 0.030 1 593 60 60 LEU HA H 4.687 0.030 1 594 60 60 LEU HB2 H 1.427 0.030 2 595 60 60 LEU HB3 H 1.513 0.030 2 596 60 60 LEU HD1 H 0.875 0.030 1 597 60 60 LEU HD2 H 0.847 0.030 1 598 60 60 LEU HG H 1.407 0.030 1 599 60 60 LEU C C 175.937 0.300 1 600 60 60 LEU CA C 53.027 0.300 1 601 60 60 LEU CB C 45.965 0.300 1 602 60 60 LEU CD1 C 26.260 0.300 2 603 60 60 LEU CD2 C 22.571 0.300 2 604 60 60 LEU CG C 26.454 0.300 1 605 60 60 LEU N N 119.086 0.300 1 606 61 61 SER H H 8.507 0.030 1 607 61 61 SER HA H 4.744 0.030 1 608 61 61 SER HB2 H 3.826 0.030 2 609 61 61 SER HB3 H 3.994 0.030 2 610 61 61 SER C C 175.913 0.300 1 611 61 61 SER CA C 56.467 0.300 1 612 61 61 SER CB C 64.508 0.300 1 613 61 61 SER N N 114.627 0.300 1 614 62 62 MET H H 8.981 0.030 1 615 62 62 MET HA H 4.358 0.030 1 616 62 62 MET HB2 H 2.182 0.030 1 617 62 62 MET HB3 H 2.182 0.030 1 618 62 62 MET HE H 2.116 0.030 1 619 62 62 MET HG2 H 2.769 0.030 1 620 62 62 MET HG3 H 2.769 0.030 1 621 62 62 MET C C 177.499 0.300 1 622 62 62 MET CA C 57.977 0.300 1 623 62 62 MET CB C 32.791 0.300 1 624 62 62 MET CE C 17.114 0.300 1 625 62 62 MET CG C 33.040 0.300 1 626 62 62 MET N N 126.285 0.300 1 627 63 63 ARG H H 8.031 0.030 1 628 63 63 ARG HA H 4.319 0.030 1 629 63 63 ARG HB2 H 1.824 0.030 2 630 63 63 ARG HB3 H 1.946 0.030 2 631 63 63 ARG HD2 H 3.258 0.030 1 632 63 63 ARG HD3 H 3.258 0.030 1 633 63 63 ARG HG2 H 1.697 0.030 1 634 63 63 ARG HG3 H 1.697 0.030 1 635 63 63 ARG C C 177.511 0.300 1 636 63 63 ARG CA C 57.487 0.300 1 637 63 63 ARG CB C 30.199 0.300 1 638 63 63 ARG CD C 43.150 0.300 1 639 63 63 ARG CG C 27.351 0.300 1 640 63 63 ARG N N 114.268 0.300 1 641 64 64 GLN H H 7.839 0.030 1 642 64 64 GLN HA H 4.496 0.030 1 643 64 64 GLN HB2 H 2.386 0.030 2 644 64 64 GLN HB3 H 2.234 0.030 2 645 64 64 GLN HE21 H 7.583 0.030 2 646 64 64 GLN HE22 H 6.944 0.030 2 647 64 64 GLN HG2 H 2.455 0.030 2 648 64 64 GLN HG3 H 2.367 0.030 2 649 64 64 GLN C C 175.247 0.300 1 650 64 64 GLN CA C 56.198 0.300 1 651 64 64 GLN CB C 31.019 0.300 1 652 64 64 GLN CG C 34.860 0.300 1 653 64 64 GLN N N 115.709 0.300 1 654 64 64 GLN NE2 N 111.854 0.300 1 655 65 65 ILE H H 7.342 0.030 1 656 65 65 ILE HA H 4.993 0.030 1 657 65 65 ILE HB H 1.682 0.030 1 658 65 65 ILE HD1 H 0.735 0.030 1 659 65 65 ILE HG12 H 1.238 0.030 2 660 65 65 ILE HG13 H 1.194 0.030 2 661 65 65 ILE HG2 H 0.670 0.030 1 662 65 65 ILE C C 174.278 0.300 1 663 65 65 ILE CA C 59.016 0.300 1 664 65 65 ILE CB C 41.254 0.300 1 665 65 65 ILE CD1 C 14.625 0.300 1 666 65 65 ILE CG1 C 25.580 0.300 1 667 65 65 ILE CG2 C 19.170 0.300 1 668 65 65 ILE N N 115.210 0.300 1 669 66 66 ARG H H 8.476 0.030 1 670 66 66 ARG HA H 4.639 0.030 1 671 66 66 ARG HB2 H 1.774 0.030 2 672 66 66 ARG HB3 H 1.348 0.030 2 673 66 66 ARG HD2 H 3.201 0.030 2 674 66 66 ARG HD3 H 3.315 0.030 2 675 66 66 ARG HG2 H 1.504 0.030 2 676 66 66 ARG HG3 H 1.550 0.030 2 677 66 66 ARG C C 173.769 0.300 1 678 66 66 ARG CA C 54.012 0.300 1 679 66 66 ARG CB C 33.284 0.300 1 680 66 66 ARG CD C 43.315 0.300 1 681 66 66 ARG CG C 26.839 0.300 1 682 66 66 ARG N N 121.145 0.300 1 683 67 67 PHE H H 9.051 0.030 1 684 67 67 PHE HA H 5.361 0.030 1 685 67 67 PHE HB2 H 2.906 0.030 2 686 67 67 PHE HB3 H 2.647 0.030 2 687 67 67 PHE HD1 H 7.093 0.030 1 688 67 67 PHE HD2 H 7.093 0.030 1 689 67 67 PHE HE1 H 6.886 0.030 1 690 67 67 PHE HE2 H 6.886 0.030 1 691 67 67 PHE HZ H 7.243 0.030 1 692 67 67 PHE C C 175.998 0.300 1 693 67 67 PHE CA C 56.267 0.300 1 694 67 67 PHE CB C 41.668 0.300 1 695 67 67 PHE CD1 C 132.302 0.300 1 696 67 67 PHE CD2 C 132.302 0.300 1 697 67 67 PHE CE1 C 130.729 0.300 1 698 67 67 PHE CE2 C 130.729 0.300 1 699 67 67 PHE CZ C 129.723 0.300 1 700 67 67 PHE N N 120.133 0.300 1 701 68 68 ARG H H 9.553 0.030 1 702 68 68 ARG HA H 5.267 0.030 1 703 68 68 ARG HB2 H 1.590 0.030 2 704 68 68 ARG HB3 H 1.750 0.030 2 705 68 68 ARG HD2 H 2.726 0.030 2 706 68 68 ARG HD3 H 2.769 0.030 2 707 68 68 ARG HG2 H 1.320 0.030 2 708 68 68 ARG HG3 H 1.452 0.030 2 709 68 68 ARG C C 173.824 0.300 1 710 68 68 ARG CA C 54.924 0.300 1 711 68 68 ARG CB C 35.914 0.300 1 712 68 68 ARG CD C 43.703 0.300 1 713 68 68 ARG CG C 27.702 0.300 1 714 68 68 ARG N N 121.912 0.300 1 715 69 69 PHE H H 9.007 0.030 1 716 69 69 PHE HA H 5.350 0.030 1 717 69 69 PHE HB2 H 2.984 0.030 2 718 69 69 PHE HB3 H 2.857 0.030 2 719 69 69 PHE HD1 H 7.390 0.030 1 720 69 69 PHE HD2 H 7.390 0.030 1 721 69 69 PHE HE1 H 7.433 0.030 1 722 69 69 PHE HE2 H 7.433 0.030 1 723 69 69 PHE HZ H 7.456 0.030 1 724 69 69 PHE C C 175.350 0.300 1 725 69 69 PHE CA C 56.052 0.300 1 726 69 69 PHE CB C 42.122 0.300 1 727 69 69 PHE CD1 C 131.754 0.300 1 728 69 69 PHE CD2 C 131.754 0.300 1 729 69 69 PHE CE1 C 131.999 0.300 1 730 69 69 PHE CE2 C 131.999 0.300 1 731 69 69 PHE CZ C 131.162 0.300 1 732 69 69 PHE N N 120.455 0.300 1 733 70 70 ASP H H 9.447 0.030 1 734 70 70 ASP HA H 4.059 0.030 1 735 70 70 ASP HB2 H 2.665 0.030 2 736 70 70 ASP HB3 H 1.460 0.030 2 737 70 70 ASP C C 176.015 0.300 1 738 70 70 ASP CA C 54.599 0.300 1 739 70 70 ASP CB C 39.328 0.300 1 740 70 70 ASP N N 132.282 0.300 1 741 71 71 GLY H H 8.675 0.030 1 742 71 71 GLY HA2 H 3.501 0.030 2 743 71 71 GLY HA3 H 4.181 0.030 2 744 71 71 GLY C C 174.084 0.300 1 745 71 71 GLY CA C 45.357 0.300 1 746 71 71 GLY N N 102.454 0.300 1 747 72 72 GLN H H 7.915 0.030 1 748 72 72 GLN HA H 4.956 0.030 1 749 72 72 GLN HB2 H 2.104 0.030 2 750 72 72 GLN HB3 H 2.243 0.030 2 751 72 72 GLN HE21 H 7.560 0.030 2 752 72 72 GLN HE22 H 6.916 0.030 2 753 72 72 GLN HG2 H 2.464 0.030 2 754 72 72 GLN HG3 H 2.389 0.030 2 755 72 72 GLN C C 173.363 0.300 1 756 72 72 GLN CA C 52.399 0.300 1 757 72 72 GLN CB C 30.112 0.300 1 758 72 72 GLN CG C 33.058 0.300 1 759 72 72 GLN N N 120.823 0.300 1 760 72 72 GLN NE2 N 112.378 0.300 1 761 73 73 PRO HA H 4.744 0.030 1 762 73 73 PRO HB2 H 2.380 0.030 2 763 73 73 PRO HB3 H 2.001 0.030 2 764 73 73 PRO HD2 H 3.894 0.030 2 765 73 73 PRO HD3 H 3.802 0.030 2 766 73 73 PRO HG2 H 1.975 0.030 2 767 73 73 PRO HG3 H 2.233 0.030 2 768 73 73 PRO C C 176.379 0.300 1 769 73 73 PRO CA C 63.298 0.300 1 770 73 73 PRO CB C 32.441 0.300 1 771 73 73 PRO CD C 50.964 0.300 1 772 73 73 PRO CG C 27.746 0.300 1 773 74 74 ILE H H 7.925 0.030 1 774 74 74 ILE HA H 4.447 0.030 1 775 74 74 ILE HB H 1.715 0.030 1 776 74 74 ILE HD1 H 0.678 0.030 1 777 74 74 ILE HG12 H 0.900 0.030 2 778 74 74 ILE HG13 H 1.426 0.030 2 779 74 74 ILE HG2 H 0.904 0.030 1 780 74 74 ILE C C 175.156 0.300 1 781 74 74 ILE CA C 60.365 0.300 1 782 74 74 ILE CB C 40.292 0.300 1 783 74 74 ILE CD1 C 15.074 0.300 1 784 74 74 ILE CG1 C 26.908 0.300 1 785 74 74 ILE CG2 C 19.545 0.300 1 786 74 74 ILE N N 119.490 0.300 1 787 75 75 ASN H H 9.238 0.030 1 788 75 75 ASN HA H 5.018 0.030 1 789 75 75 ASN HB2 H 2.642 0.030 2 790 75 75 ASN HB3 H 2.822 0.030 2 791 75 75 ASN HD21 H 6.976 0.030 2 792 75 75 ASN HD22 H 8.005 0.030 2 793 75 75 ASN C C 176.131 0.300 1 794 75 75 ASN CA C 52.113 0.300 1 795 75 75 ASN CB C 41.166 0.300 1 796 75 75 ASN N N 123.988 0.300 1 797 75 75 ASN ND2 N 116.545 0.300 1 798 76 76 GLU H H 9.071 0.030 1 799 76 76 GLU HA H 3.786 0.030 1 800 76 76 GLU HB2 H 2.031 0.030 2 801 76 76 GLU HB3 H 2.086 0.030 2 802 76 76 GLU HG2 H 2.285 0.030 2 803 76 76 GLU HG3 H 2.361 0.030 2 804 76 76 GLU C C 175.937 0.300 1 805 76 76 GLU CA C 59.831 0.300 1 806 76 76 GLU CB C 30.720 0.300 1 807 76 76 GLU CG C 37.614 0.300 1 808 76 76 GLU N N 120.122 0.300 1 809 77 77 THR H H 7.239 0.030 1 810 77 77 THR HA H 4.213 0.030 1 811 77 77 THR HB H 4.527 0.030 1 812 77 77 THR HG2 H 1.248 0.030 1 813 77 77 THR C C 175.707 0.300 1 814 77 77 THR CA C 61.572 0.300 1 815 77 77 THR CB C 69.258 0.300 1 816 77 77 THR CG2 C 22.033 0.300 1 817 77 77 THR N N 102.177 0.300 1 818 78 78 ASP H H 7.560 0.030 1 819 78 78 ASP HA H 4.790 0.030 1 820 78 78 ASP HB2 H 2.882 0.030 2 821 78 78 ASP HB3 H 2.460 0.030 2 822 78 78 ASP C C 175.175 0.300 1 823 78 78 ASP CA C 55.365 0.300 1 824 78 78 ASP CB C 42.042 0.300 1 825 78 78 ASP N N 123.270 0.300 1 826 79 79 THR H H 7.415 0.030 1 827 79 79 THR HA H 5.092 0.030 1 828 79 79 THR HB H 4.460 0.030 1 829 79 79 THR HG2 H 1.018 0.030 1 830 79 79 THR C C 173.460 0.300 1 831 79 79 THR CA C 57.579 0.300 1 832 79 79 THR CB C 69.512 0.300 1 833 79 79 THR CG2 C 21.264 0.300 1 834 79 79 THR N N 108.651 0.300 1 835 80 80 PRO HA H 4.263 0.030 1 836 80 80 PRO HB2 H 2.133 0.030 2 837 80 80 PRO HB3 H 1.842 0.030 2 838 80 80 PRO HD2 H 3.898 0.030 1 839 80 80 PRO HD3 H 3.898 0.030 1 840 80 80 PRO HG2 H 1.648 0.030 2 841 80 80 PRO HG3 H 2.073 0.030 2 842 80 80 PRO C C 178.872 0.300 1 843 80 80 PRO CA C 65.657 0.300 1 844 80 80 PRO CB C 32.246 0.300 1 845 80 80 PRO CD C 51.293 0.300 1 846 80 80 PRO CG C 28.016 0.300 1 847 81 81 ALA H H 8.300 0.030 1 848 81 81 ALA HA H 4.087 0.030 1 849 81 81 ALA HB H 1.057 0.030 1 850 81 81 ALA C C 181.509 0.300 1 851 81 81 ALA CA C 54.721 0.300 1 852 81 81 ALA CB C 18.512 0.300 1 853 81 81 ALA N N 116.994 0.300 1 854 82 82 GLN H H 7.992 0.030 1 855 82 82 GLN HA H 4.048 0.030 1 856 82 82 GLN HB2 H 2.195 0.030 2 857 82 82 GLN HB3 H 2.338 0.030 2 858 82 82 GLN HE21 H 6.786 0.030 2 859 82 82 GLN HE22 H 7.483 0.030 2 860 82 82 GLN HG2 H 2.492 0.030 1 861 82 82 GLN HG3 H 2.492 0.030 1 862 82 82 GLN C C 178.033 0.300 1 863 82 82 GLN CA C 58.466 0.300 1 864 82 82 GLN CB C 28.752 0.300 1 865 82 82 GLN CG C 33.774 0.300 1 866 82 82 GLN N N 120.106 0.300 1 867 82 82 GLN NE2 N 110.453 0.300 1 868 83 83 LEU H H 7.430 0.030 1 869 83 83 LEU HA H 4.390 0.030 1 870 83 83 LEU HB2 H 1.556 0.030 2 871 83 83 LEU HB3 H 1.693 0.030 2 872 83 83 LEU HD1 H 0.823 0.030 1 873 83 83 LEU HD2 H 0.931 0.030 1 874 83 83 LEU HG H 1.729 0.030 1 875 83 83 LEU C C 174.811 0.300 1 876 83 83 LEU CA C 54.481 0.300 1 877 83 83 LEU CB C 42.328 0.300 1 878 83 83 LEU CD1 C 26.260 0.300 2 879 83 83 LEU CD2 C 22.247 0.300 2 880 83 83 LEU CG C 27.408 0.300 1 881 83 83 LEU N N 117.013 0.300 1 882 84 84 GLU H H 7.718 0.030 1 883 84 84 GLU HA H 3.840 0.030 1 884 84 84 GLU HB2 H 2.197 0.030 2 885 84 84 GLU HB3 H 2.335 0.030 2 886 84 84 GLU HG2 H 2.171 0.030 2 887 84 84 GLU HG3 H 2.212 0.030 2 888 84 84 GLU C C 176.168 0.300 1 889 84 84 GLU CA C 57.307 0.300 1 890 84 84 GLU CB C 26.385 0.300 1 891 84 84 GLU CG C 36.863 0.300 1 892 84 84 GLU N N 114.256 0.300 1 893 85 85 MET H H 7.784 0.030 1 894 85 85 MET HA H 4.244 0.030 1 895 85 85 MET HB2 H 1.796 0.030 2 896 85 85 MET HB3 H 1.296 0.030 2 897 85 85 MET HE H 1.204 0.030 1 898 85 85 MET HG2 H 1.323 0.030 2 899 85 85 MET HG3 H 2.182 0.030 2 900 85 85 MET C C 175.247 0.300 1 901 85 85 MET CA C 56.894 0.300 1 902 85 85 MET CB C 34.932 0.300 1 903 85 85 MET CE C 18.450 0.300 1 904 85 85 MET CG C 33.562 0.300 1 905 85 85 MET N N 116.646 0.300 1 906 86 86 GLU H H 9.431 0.030 1 907 86 86 GLU HA H 4.545 0.030 1 908 86 86 GLU HB2 H 1.818 0.030 2 909 86 86 GLU HB3 H 2.120 0.030 2 910 86 86 GLU HG2 H 2.254 0.030 2 911 86 86 GLU HG3 H 2.412 0.030 2 912 86 86 GLU C C 174.684 0.300 1 913 86 86 GLU CA C 53.712 0.300 1 914 86 86 GLU CB C 33.284 0.300 1 915 86 86 GLU CG C 35.934 0.300 1 916 86 86 GLU N N 122.199 0.300 1 917 87 87 ASP H H 8.457 0.030 1 918 87 87 ASP HA H 4.561 0.030 1 919 87 87 ASP HB2 H 2.676 0.030 1 920 87 87 ASP HB3 H 2.676 0.030 1 921 87 87 ASP C C 177.524 0.300 1 922 87 87 ASP CA C 56.965 0.300 1 923 87 87 ASP CB C 42.002 0.300 1 924 87 87 ASP N N 118.174 0.300 1 925 88 88 GLU H H 9.513 0.030 1 926 88 88 GLU HA H 3.752 0.030 1 927 88 88 GLU HB2 H 2.484 0.030 2 928 88 88 GLU HB3 H 2.272 0.030 2 929 88 88 GLU HG2 H 2.321 0.030 2 930 88 88 GLU HG3 H 2.092 0.030 2 931 88 88 GLU C C 175.658 0.300 1 932 88 88 GLU CA C 58.411 0.300 1 933 88 88 GLU CB C 26.376 0.300 1 934 88 88 GLU CG C 36.213 0.300 1 935 88 88 GLU N N 116.477 0.300 1 936 89 89 ASP H H 8.048 0.030 1 937 89 89 ASP HA H 4.911 0.030 1 938 89 89 ASP HB2 H 3.004 0.030 2 939 89 89 ASP HB3 H 2.704 0.030 2 940 89 89 ASP C C 174.702 0.300 1 941 89 89 ASP CA C 56.010 0.300 1 942 89 89 ASP CB C 42.122 0.300 1 943 89 89 ASP N N 120.771 0.300 1 944 90 90 THR H H 8.408 0.030 1 945 90 90 THR HA H 5.230 0.030 1 946 90 90 THR HB H 4.003 0.030 1 947 90 90 THR HG2 H 1.131 0.030 1 948 90 90 THR C C 174.138 0.300 1 949 90 90 THR CA C 62.274 0.300 1 950 90 90 THR CB C 71.521 0.300 1 951 90 90 THR CG2 C 22.449 0.300 1 952 90 90 THR N N 113.626 0.300 1 953 91 91 ILE H H 9.468 0.030 1 954 91 91 ILE HA H 4.617 0.030 1 955 91 91 ILE HB H 1.796 0.030 1 956 91 91 ILE HD1 H 0.616 0.030 1 957 91 91 ILE HG12 H 0.847 0.030 2 958 91 91 ILE HG13 H 1.657 0.030 2 959 91 91 ILE HG2 H 0.978 0.030 1 960 91 91 ILE C C 173.757 0.300 1 961 91 91 ILE CA C 60.452 0.300 1 962 91 91 ILE CB C 41.019 0.300 1 963 91 91 ILE CD1 C 14.774 0.300 1 964 91 91 ILE CG1 C 28.285 0.300 1 965 91 91 ILE CG2 C 18.633 0.300 1 966 91 91 ILE N N 127.259 0.300 1 967 92 92 ASP H H 9.023 0.030 1 968 92 92 ASP HA H 5.367 0.030 1 969 92 92 ASP HB2 H 2.547 0.030 1 970 92 92 ASP HB3 H 2.547 0.030 1 971 92 92 ASP C C 175.004 0.300 1 972 92 92 ASP CA C 54.178 0.300 1 973 92 92 ASP CB C 44.738 0.300 1 974 92 92 ASP N N 126.460 0.300 1 975 93 93 VAL H H 7.832 0.030 1 976 93 93 VAL HA H 4.744 0.030 1 977 93 93 VAL HB H 1.538 0.030 1 978 93 93 VAL HG1 H 0.506 0.030 1 979 93 93 VAL HG2 H 0.353 0.030 1 980 93 93 VAL C C 174.961 0.300 1 981 93 93 VAL CA C 60.194 0.300 1 982 93 93 VAL CB C 34.198 0.300 1 983 93 93 VAL CG1 C 21.606 0.300 2 984 93 93 VAL CG2 C 22.000 0.300 2 985 93 93 VAL N N 118.710 0.300 1 986 94 94 PHE H H 8.684 0.030 1 987 94 94 PHE HA H 4.744 0.030 1 988 94 94 PHE HB2 H 3.019 0.030 2 989 94 94 PHE HB3 H 2.722 0.030 2 990 94 94 PHE HD1 H 7.041 0.030 1 991 94 94 PHE HD2 H 7.041 0.030 1 992 94 94 PHE HE1 H 7.163 0.030 1 993 94 94 PHE HE2 H 7.163 0.030 1 994 94 94 PHE HZ H 7.220 0.030 1 995 94 94 PHE C C 174.187 0.300 1 996 94 94 PHE CA C 56.256 0.300 1 997 94 94 PHE CB C 42.043 0.300 1 998 94 94 PHE CD1 C 131.884 0.300 1 999 94 94 PHE CD2 C 131.884 0.300 1 1000 94 94 PHE CE1 C 131.184 0.300 1 1001 94 94 PHE CE2 C 131.184 0.300 1 1002 94 94 PHE CZ C 129.723 0.300 1 1003 94 94 PHE N N 124.613 0.300 1 1004 95 95 GLN H H 8.619 0.030 1 1005 95 95 GLN HA H 4.667 0.030 1 1006 95 95 GLN HB2 H 1.973 0.030 2 1007 95 95 GLN HB3 H 2.127 0.030 2 1008 95 95 GLN HE21 H 6.776 0.030 2 1009 95 95 GLN HE22 H 7.453 0.030 2 1010 95 95 GLN HG2 H 2.374 0.030 2 1011 95 95 GLN HG3 H 2.338 0.030 2 1012 95 95 GLN C C 175.610 0.300 1 1013 95 95 GLN CA C 55.435 0.300 1 1014 95 95 GLN CB C 30.112 0.300 1 1015 95 95 GLN CG C 34.178 0.300 1 1016 95 95 GLN N N 121.510 0.300 1 1017 95 95 GLN NE2 N 111.031 0.300 1 1018 96 96 GLN H H 8.457 0.030 1 1019 96 96 GLN HA H 4.367 0.030 1 1020 96 96 GLN HB2 H 1.923 0.030 2 1021 96 96 GLN HB3 H 2.005 0.030 2 1022 96 96 GLN HE21 H 6.830 0.030 2 1023 96 96 GLN HE22 H 7.364 0.030 2 1024 96 96 GLN HG2 H 2.282 0.030 1 1025 96 96 GLN HG3 H 2.282 0.030 1 1026 96 96 GLN C C 175.417 0.300 1 1027 96 96 GLN CA C 55.858 0.300 1 1028 96 96 GLN CB C 29.886 0.300 1 1029 96 96 GLN CG C 33.511 0.300 1 1030 96 96 GLN N N 123.609 0.300 1 1031 96 96 GLN NE2 N 111.738 0.300 1 1032 97 97 GLN H H 8.666 0.030 1 1033 97 97 GLN C C 176.174 0.300 1 1034 97 97 GLN CA C 55.862 0.300 1 1035 97 97 GLN CB C 29.818 0.300 1 1036 97 97 GLN N N 123.141 0.300 1 1037 98 98 THR HA H 4.442 0.030 1 1038 98 98 THR HB H 4.298 0.030 1 1039 98 98 THR HG2 H 1.222 0.030 1 1040 98 98 THR CA C 61.751 0.300 1 1041 98 98 THR CB C 70.014 0.300 1 1042 98 98 THR CG2 C 21.502 0.300 1 stop_ save_