data_11055 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Grb2 SH2 domain complexed with the inhibitor ; _BMRB_accession_number 11055 _BMRB_flat_file_name bmr11055.str _Entry_type original _Submission_date 2008-08-07 _Accession_date 2008-08-07 _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 Ogura Kenji . . 2 Shiga Takanori . . 3 Yokochi Masashi . . 4 Yuzawa Satoru . . 5 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 602 "13C chemical shifts" 273 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-26 update BMRB 'complete entry citation' 2008-10-09 update BMRB 'update entry citation' 2008-09-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the Grb2 SH2 domain complexed with a high-affinity inhibitor.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18830565 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogura Kenji . . 2 Shiga Takanori . . 3 Yokochi Masashi . . 4 Yuzawa Satoru . . 5 Burke Terrence R. Jr. 6 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 42 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 197 _Page_last 207 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Grb2 SH2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'growth factor receptor binding protein SH2 domain' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'growth factor receptor binding protein SH2 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; WFFGKIPRAKAEEMLSKQRH DGAFLIRESESAPGDFSLSV KFGNDVQHFKVLRDGAGKYF LWVVKFNSLNELVDYHRSTS VSRNQQIFLRDIEQVPQQPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 60 TRP 2 61 PHE 3 62 PHE 4 63 GLY 5 64 LYS 6 65 ILE 7 66 PRO 8 67 ARG 9 68 ALA 10 69 LYS 11 70 ALA 12 71 GLU 13 72 GLU 14 73 MET 15 74 LEU 16 75 SER 17 76 LYS 18 77 GLN 19 78 ARG 20 79 HIS 21 80 ASP 22 81 GLY 23 82 ALA 24 83 PHE 25 84 LEU 26 85 ILE 27 86 ARG 28 87 GLU 29 88 SER 30 89 GLU 31 90 SER 32 91 ALA 33 92 PRO 34 93 GLY 35 94 ASP 36 95 PHE 37 96 SER 38 97 LEU 39 98 SER 40 99 VAL 41 100 LYS 42 101 PHE 43 102 GLY 44 103 ASN 45 104 ASP 46 105 VAL 47 106 GLN 48 107 HIS 49 108 PHE 50 109 LYS 51 110 VAL 52 111 LEU 53 112 ARG 54 113 ASP 55 114 GLY 56 115 ALA 57 116 GLY 58 117 LYS 59 118 TYR 60 119 PHE 61 120 LEU 62 121 TRP 63 122 VAL 64 123 VAL 65 124 LYS 66 125 PHE 67 126 ASN 68 127 SER 69 128 LEU 70 129 ASN 71 130 GLU 72 131 LEU 73 132 VAL 74 133 ASP 75 134 TYR 76 135 HIS 77 136 ARG 78 137 SER 79 138 THR 80 139 SER 81 140 VAL 82 141 SER 83 142 ARG 84 143 ASN 85 144 GLN 86 145 GLN 87 146 ILE 88 147 PHE 89 148 LEU 90 149 ARG 91 150 ASP 92 151 ILE 93 152 GLU 94 153 GLN 95 154 VAL 96 155 PRO 97 156 GLN 98 157 GLN 99 158 PRO 100 159 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 1BM2 "Grb2-Sh2 Domain In Complex With Cyclo-[n-Alpha-Acetyl-L-Thi Alysyl-O-Phosphotyrosyl-Valyl-Asparagyl-Valyl-Prolyl] (Pkf273-791)" 100.00 117 100.00 100.00 2.03e-66 PDB 1BMB "Grb2-Sh2 Domain In Complex With KpfyVnvef (Pkf270-974)" 100.00 123 100.00 100.00 3.26e-66 PDB 1CJ1 "Growth Factor Receptor Binding Protein Sh2 Domain (Human) Complexed With A Phosphotyrosyl Derivative" 93.00 96 100.00 100.00 2.52e-60 PDB 1FHS "The Three-Dimensional Solution Structure Of The Src Homology Domain-2 Of The Growth Factor Receptor Bound Protein-2, Nmr, 18 St" 100.00 112 100.00 100.00 2.05e-66 PDB 1FYR "Dimer Formation Through Domain Swapping In The Crystal Structure Of The Grb2-Sh2 Ac-Pyvnv Complex" 100.00 114 100.00 100.00 1.93e-66 PDB 1GHU "Nmr Solution Structure Of Growth Factor Receptor-Bound Protein 2 (Grb2) Sh2 Domain, 24 Structures" 99.00 107 100.00 100.00 1.20e-65 PDB 1GRI Grb2 100.00 217 100.00 100.00 1.27e-64 PDB 1JYQ "Xray Structure Of Grb2 Sh2 Domain Complexed With A Highly Affine Phospho Peptide" 92.00 96 100.00 100.00 4.64e-60 PDB 1JYR "Xray Structure Of Grb2 Sh2 Domain Complexed With A Phosphorylated Peptide" 92.00 96 100.00 100.00 4.64e-60 PDB 1JYU "Xray Structure Of Grb2 Sh2 Domain" 92.00 96 100.00 100.00 4.64e-60 PDB 1QG1 "Growth Factor Receptor Binding Protein Sh2 Domain Complexed With An Shc-Derived Peptide" 100.00 104 100.00 100.00 2.42e-66 PDB 1TZE "Signal Transduction Adaptor Growth Factor, Grb2 Sh2 Domain Complexed With Phosphotyrosyl Heptapeptide Lys-Pro-Phe-Ptyr-Val-Asn-" 93.00 98 100.00 100.00 2.06e-60 PDB 1X0N "Nmr Structure Of Growth Factor Receptor Binding Protein Sh2 Domain Complexed With The Inhibitor" 100.00 104 100.00 100.00 2.42e-66 PDB 1ZFP "Growth Factor Receptor Binding Protein Sh2 Domain Complexed With A Phosphotyrosyl Pentapeptide" 94.00 98 100.00 100.00 3.88e-61 PDB 2AOA "Crystal Structures Of A High-affinity Macrocyclic Peptide Mimetic In Complex With The Grb2 Sh2 Domain" 94.00 99 100.00 100.00 3.71e-61 PDB 2AOB "Crystal Structures Of A High-Affinity Macrocyclic Peptide Mimetic In Complex With The Grb2 Sh2 Domain" 94.00 99 100.00 100.00 3.71e-61 PDB 2H46 "Native Domain-Swapped Dimer Crystal Structure Of The Grb2 Sh2 Domain" 100.00 116 100.00 100.00 1.86e-66 PDB 2H5K "Crystal Structure Of Complex Between The Domain-Swapped Dimeric Grb2 Sh2 Domain And Shc-Derived Ligand, Ac-Nh-Ptyr-Val-Asn-Nh2" 100.00 116 100.00 100.00 1.86e-66 PDB 2HUW "X-Ray Crystal Structure Of The Grb2 Sh2 Domain Complexed To A Constrained And Cyclopropane-Derived Ligand" 100.00 116 100.00 100.00 1.86e-66 PDB 3C7I "X-Ray Crystal Structure Of The Complex Between The Grb2-Sh2 Domain And A Flexible Ligand, Fptvn" 100.00 116 100.00 100.00 1.86e-66 PDB 3IMD "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Flexible Ac-Py-Q-N-Nh2 Tripeptide Mimic" 100.00 117 100.00 100.00 1.76e-66 PDB 3IMJ "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Cyclopropyl-Constrained Ac-Ptyr-Ile-Asn-Nh2 Tripeptide Mimic" 100.00 117 100.00 100.00 1.76e-66 PDB 3IN7 "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Cyclopropyl-Constrained Ac-Py-Q-N-Nh2 Tripeptide Mimic" 100.00 117 100.00 100.00 1.76e-66 PDB 3IN8 "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Flexible Ac-Ptyr-Ile-Asn-Nh2 Tripeptide Mimic" 100.00 117 100.00 100.00 1.76e-66 PDB 3KFJ "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Flexible Ac-py-e-n-nh2 Tripeptide Mimic" 100.00 117 100.00 100.00 1.76e-66 PDB 3MXC "Structures Of Grb2-Sh2 Domain And Aicd Peptide Complexes Reveal A Conformational Switch And Their Functional Implications." 93.00 101 100.00 100.00 2.18e-60 PDB 3MXY "Structures Of Grb2-Sh2 Domain And Aicd Peptide Complexes Reveal A Conformational Switch And Their Functional Implications" 93.00 101 100.00 100.00 2.18e-60 PDB 3N7Y "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A 20-Membered Macrocyclic Ligand Having The Sequence Pyvnv" 93.00 98 100.00 100.00 2.06e-60 PDB 3N84 "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A 23-Membered Macrocyclic Ligand Having The Sequence Pyvnvp" 100.00 112 100.00 100.00 1.56e-66 PDB 3N8M "Crystal Structure Of The Grb2 Sh2 Domain In Complex With An Acyclic Ligand Having The Sequence Pyvnvp" 100.00 117 100.00 100.00 1.76e-66 PDB 3OV1 "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Pyxn- Derived Tripeptide" 100.00 117 100.00 100.00 1.76e-66 PDB 3OVE "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Pyxn- Derived Tripeptide" 100.00 117 100.00 100.00 1.31e-66 PDB 3S8L "Protein-Ligand Interactions: Thermodynamic Effects Associated With Increasing Hydrophobic Surface Area" 100.00 117 100.00 100.00 1.76e-66 PDB 3S8N "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Pyxn- Derived Tripeptide" 100.00 117 100.00 100.00 1.76e-66 PDB 3S8O "Crystal Structure Of The Grb2 Sh2 Domain In Complex With A Pyxn- Derived Tripeptide" 100.00 117 100.00 100.00 1.76e-66 PDB 3WA4 "Grb2 Sh2 Domain/cd28-derived Peptide Complex" 93.00 98 100.00 100.00 2.06e-60 PDB 4P9V "Grb2 Sh2 Complexed With A Ptyr-ac6cn-asn Tripeptide" 100.00 117 100.00 100.00 1.76e-66 PDB 4P9Z "Grb2 Sh2 Complexed With A Ptyr-ac6c-asn Tripeptide" 100.00 117 100.00 100.00 1.76e-66 DBJ BAA08645 "Ash-m [Rattus norvegicus]" 98.00 203 98.98 100.00 1.75e-62 DBJ BAA12862 "Grb3-3 [Mus musculus]" 59.00 176 98.31 100.00 1.68e-32 DBJ BAE28376 "unnamed protein product [Mus musculus]" 100.00 217 99.00 100.00 3.40e-64 DBJ BAE32093 "unnamed protein product [Mus musculus]" 100.00 217 99.00 100.00 3.40e-64 DBJ BAE33439 "unnamed protein product [Mus musculus]" 100.00 217 99.00 100.00 3.55e-64 EMBL CAA44664 "ash protein [Homo sapiens]" 100.00 160 100.00 100.00 5.54e-65 EMBL CAA44665 "ash protein [Rattus norvegicus]" 100.00 217 100.00 100.00 1.27e-64 EMBL CAB59279 "Grb2 protein [Xenopus laevis]" 100.00 217 99.00 99.00 2.40e-64 EMBL CAG29359 "GRB2 [Homo sapiens]" 100.00 217 100.00 100.00 1.40e-64 EMBL CAG46740 "GRB2 [Homo sapiens]" 100.00 217 100.00 100.00 1.27e-64 GB AAA16318 "growth factor receptor-binding protein 2 [Gallus gallus]" 100.00 217 97.00 97.00 3.08e-62 GB AAA58448 "epidermal growth factor receptor-binding protein GRB2 [Homo sapiens]" 100.00 217 100.00 100.00 1.27e-64 GB AAB40022 "Grb2 adaptor protein [Mus musculus]" 100.00 217 99.00 100.00 3.40e-64 GB AAB49699 "SH2/SH3 adaptor Grb2 [Xenopus laevis]" 100.00 217 98.00 98.00 3.75e-63 GB AAC37549 "growth factor receptor-bound protein 3 [Homo sapiens]" 59.00 176 100.00 100.00 6.39e-33 REF NP_001008130 "growth factor receptor-bound protein 2 [Xenopus (Silurana) tropicalis]" 97.00 229 98.97 98.97 2.42e-61 REF NP_001029802 "growth factor receptor-bound protein 2 [Bos taurus]" 100.00 217 100.00 100.00 1.27e-64 REF NP_001084357 "growth factor receptor-bound protein 2-A [Xenopus laevis]" 100.00 217 98.00 98.00 3.75e-63 REF NP_001085669 "growth factor receptor-bound protein 2-B [Xenopus laevis]" 97.00 229 98.97 98.97 2.64e-61 REF NP_001126954 "growth factor receptor-bound protein 2 [Pongo abelii]" 100.00 217 100.00 100.00 1.27e-64 SP P62993 "RecName: Full=Growth factor receptor-bound protein 2; AltName: Full=Adapter protein GRB2; AltName: Full=Protein Ash; AltName: F" 100.00 217 100.00 100.00 1.27e-64 SP P62994 "RecName: Full=Growth factor receptor-bound protein 2; AltName: Full=Adapter protein GRB2; AltName: Full=Protein Ash; AltName: F" 100.00 217 100.00 100.00 1.27e-64 SP P87379 "RecName: Full=Growth factor receptor-bound protein 2-A; AltName: Full=Adapter protein GRB2-A; AltName: Full=SH2/SH3 adapter GRB" 97.00 229 98.97 98.97 1.77e-61 SP Q07883 "RecName: Full=Growth factor receptor-bound protein 2; AltName: Full=Adapter protein GRB2; AltName: Full=SH2/SH3 adapter GRB2" 100.00 217 97.00 97.00 3.08e-62 SP Q5R4J7 "RecName: Full=Growth factor receptor-bound protein 2; AltName: Full=Adapter protein GRB2; AltName: Full=SH2/SH3 adapter GRB2" 100.00 217 100.00 100.00 1.27e-64 TPG DAA18091 "TPA: growth factor receptor-bound protein 2 [Bos taurus]" 100.00 217 100.00 100.00 1.27e-64 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 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 'recombinant technology' . Escherichia coli . plasmid pGEX-4T 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 $entity 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' NaN3 0.05 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'growth factor receptor binding protein SH2 domain' _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 60 1 TRP HB2 H 3.240 0.01 2 2 60 1 TRP HB3 H 2.980 0.01 2 3 60 1 TRP HD1 H 7.380 0.01 1 4 60 1 TRP HE1 H 10.620 0.01 1 5 60 1 TRP HE3 H 6.650 0.01 1 6 60 1 TRP HH2 H 6.650 0.01 1 7 60 1 TRP HZ2 H 7.390 0.01 1 8 60 1 TRP HZ3 H 7.350 0.01 1 9 60 1 TRP CD1 C 129.900 0.1 1 10 60 1 TRP CE3 C 121.400 0.1 1 11 60 1 TRP CH2 C 124.300 0.1 1 12 60 1 TRP CZ2 C 115.300 0.1 1 13 60 1 TRP CZ3 C 121.600 0.1 1 14 60 1 TRP NE1 N 130.790 0.1 1 15 61 2 PHE HA H 5.320 0.01 1 16 61 2 PHE HB2 H 2.370 0.01 2 17 61 2 PHE HB3 H 2.300 0.01 2 18 61 2 PHE HD1 H 7.080 0.01 3 19 61 2 PHE HE1 H 7.310 0.01 3 20 61 2 PHE HE2 H 7.310 0.01 3 21 61 2 PHE HZ H 7.780 0.01 1 22 61 2 PHE CA C 57.930 0.1 1 23 61 2 PHE CD1 C 132.000 0.1 3 24 61 2 PHE CE1 C 131.800 0.1 3 25 62 3 PHE H H 8.700 0.01 1 26 62 3 PHE HA H 4.350 0.01 1 27 62 3 PHE HB2 H 3.300 0.01 2 28 62 3 PHE HB3 H 2.530 0.01 2 29 62 3 PHE HD1 H 7.210 0.01 3 30 62 3 PHE CA C 57.630 0.1 1 31 62 3 PHE CB C 40.210 0.1 1 32 62 3 PHE CD1 C 131.300 0.1 3 33 62 3 PHE N N 127.880 0.1 1 34 63 4 GLY H H 5.360 0.01 1 35 63 4 GLY HA2 H 3.500 0.01 2 36 63 4 GLY HA3 H 3.840 0.01 2 37 63 4 GLY CA C 46.416 0.1 1 38 63 4 GLY N N 103.190 0.1 1 39 64 5 LYS H H 8.610 0.01 1 40 64 5 LYS HA H 5.000 0.01 1 41 64 5 LYS HB2 H 1.705 0.01 2 42 64 5 LYS HB3 H 1.705 0.01 2 43 64 5 LYS HD2 H 1.720 0.01 2 44 64 5 LYS HD3 H 1.660 0.01 2 45 64 5 LYS HE2 H 2.960 0.01 2 46 64 5 LYS HE3 H 2.960 0.01 2 47 64 5 LYS HG2 H 1.110 0.01 2 48 64 5 LYS HG3 H 1.400 0.01 2 49 64 5 LYS CA C 55.700 0.1 1 50 64 5 LYS CB C 31.270 0.1 1 51 64 5 LYS CD C 30.340 0.1 1 52 64 5 LYS CE C 42.080 0.1 1 53 64 5 LYS CG C 24.890 0.1 1 54 64 5 LYS N N 125.180 0.1 1 55 65 6 ILE H H 7.400 0.01 1 56 65 6 ILE HA H 4.210 0.01 1 57 65 6 ILE HB H 1.720 0.01 1 58 65 6 ILE HD1 H 0.700 0.01 1 59 65 6 ILE HG12 H 1.930 0.01 2 60 65 6 ILE HG13 H 1.740 0.01 2 61 65 6 ILE HG2 H 1.010 0.01 1 62 65 6 ILE CA C 56.870 0.1 1 63 65 6 ILE CB C 40.000 0.1 1 64 65 6 ILE CG1 C 27.170 0.1 1 65 65 6 ILE CG2 C 17.990 0.1 1 66 65 6 ILE N N 119.010 0.1 1 67 66 7 PRO HA H 4.640 0.01 1 68 66 7 PRO HB2 H 2.450 0.01 2 69 66 7 PRO HB3 H 2.100 0.01 2 70 66 7 PRO HD2 H 3.880 0.01 2 71 66 7 PRO HD3 H 3.560 0.01 2 72 66 7 PRO HG2 H 1.860 0.01 2 73 66 7 PRO HG3 H 2.200 0.01 2 74 66 7 PRO CB C 32.800 0.1 1 75 66 7 PRO CD C 50.240 0.1 1 76 66 7 PRO CG C 27.620 0.1 1 77 67 8 ARG H H 9.290 0.01 1 78 67 8 ARG HA H 3.310 0.01 1 79 67 8 ARG HB2 H 2.050 0.01 2 80 67 8 ARG HB3 H 1.500 0.01 2 81 67 8 ARG HD2 H 2.810 0.01 2 82 67 8 ARG HD3 H 2.810 0.01 2 83 67 8 ARG HE H 7.360 0.01 1 84 67 8 ARG HG2 H 0.320 0.01 2 85 67 8 ARG HG3 H 1.070 0.01 2 86 67 8 ARG CA C 60.850 0.1 1 87 67 8 ARG CB C 30.790 0.1 1 88 67 8 ARG CG C 27.000 0.1 1 89 67 8 ARG N N 123.530 0.1 1 90 67 8 ARG NE N 119.080 0.1 1 91 68 9 ALA H H 8.900 0.01 1 92 68 9 ALA HA H 4.080 0.01 1 93 68 9 ALA HB H 1.390 0.01 1 94 68 9 ALA CA C 55.280 0.1 1 95 68 9 ALA CB C 18.390 0.1 1 96 68 9 ALA N N 117.370 0.1 1 97 69 10 LYS H H 6.930 0.01 1 98 69 10 LYS HA H 4.260 0.01 1 99 69 10 LYS HB2 H 1.920 0.01 2 100 69 10 LYS HB3 H 1.920 0.01 2 101 69 10 LYS HD2 H 1.750 0.01 2 102 69 10 LYS HD3 H 1.700 0.01 2 103 69 10 LYS HE2 H 2.940 0.01 2 104 69 10 LYS HE3 H 2.940 0.01 2 105 69 10 LYS HG2 H 1.510 0.01 2 106 69 10 LYS HG3 H 1.510 0.01 2 107 69 10 LYS CA C 56.950 0.1 1 108 69 10 LYS CB C 31.550 0.1 1 109 69 10 LYS CD C 27.900 0.1 1 110 69 10 LYS CG C 24.800 0.1 1 111 69 10 LYS N N 117.520 0.1 1 112 70 11 ALA H H 7.860 0.01 1 113 70 11 ALA HA H 3.890 0.01 1 114 70 11 ALA HB H 1.440 0.01 1 115 70 11 ALA CA C 55.000 0.1 1 116 70 11 ALA CB C 18.330 0.1 1 117 70 11 ALA N N 121.700 0.1 1 118 71 12 GLU H H 8.380 0.01 1 119 71 12 GLU HA H 3.850 0.01 1 120 71 12 GLU HB2 H 2.190 0.01 2 121 71 12 GLU HB3 H 2.190 0.01 2 122 71 12 GLU HG2 H 2.060 0.01 2 123 71 12 GLU HG3 H 2.750 0.01 2 124 71 12 GLU CA C 60.450 0.1 1 125 71 12 GLU CB C 28.750 0.1 1 126 71 12 GLU CG C 37.620 0.1 1 127 71 12 GLU N N 115.040 0.1 1 128 72 13 GLU H H 7.910 0.01 1 129 72 13 GLU HA H 3.960 0.01 1 130 72 13 GLU HB2 H 2.170 0.01 2 131 72 13 GLU HB3 H 2.200 0.01 2 132 72 13 GLU HG2 H 2.090 0.01 2 133 72 13 GLU HG3 H 2.380 0.01 2 134 72 13 GLU CA C 59.630 0.1 1 135 72 13 GLU CB C 29.730 0.1 1 136 72 13 GLU CG C 35.860 0.1 1 137 72 13 GLU N N 121.200 0.1 1 138 73 14 MET H H 8.010 0.01 1 139 73 14 MET HA H 4.040 0.01 1 140 73 14 MET HB2 H 1.980 0.01 2 141 73 14 MET HB3 H 1.820 0.01 2 142 73 14 MET HE H 1.670 0.01 1 143 73 14 MET HG2 H 2.360 0.01 2 144 73 14 MET HG3 H 2.540 0.01 2 145 73 14 MET CA C 58.880 0.1 1 146 73 14 MET CB C 33.720 0.1 1 147 73 14 MET CE C 16.320 0.1 1 148 73 14 MET CG C 31.460 0.1 1 149 73 14 MET N N 116.330 0.1 1 150 74 15 LEU H H 8.230 0.01 1 151 74 15 LEU HA H 3.950 0.01 1 152 74 15 LEU HB2 H 1.810 0.01 2 153 74 15 LEU HB3 H 1.110 0.01 2 154 74 15 LEU HD1 H 0.560 0.01 2 155 74 15 LEU HD2 H 0.670 0.01 2 156 74 15 LEU HG H 1.660 0.01 1 157 74 15 LEU CA C 57.100 0.1 1 158 74 15 LEU CB C 42.120 0.1 1 159 74 15 LEU CD1 C 22.300 0.1 2 160 74 15 LEU CD2 C 27.170 0.1 2 161 74 15 LEU CG C 27.300 0.1 1 162 74 15 LEU N N 117.520 0.1 1 163 75 16 SER H H 8.260 0.01 1 164 75 16 SER HA H 4.030 0.01 1 165 75 16 SER HB2 H 4.000 0.01 2 166 75 16 SER HB3 H 3.920 0.01 2 167 75 16 SER CA C 61.410 0.1 1 168 75 16 SER CB C 63.020 0.1 1 169 75 16 SER N N 114.180 0.1 1 170 76 17 LYS H H 6.860 0.01 1 171 76 17 LYS HA H 4.320 0.01 1 172 76 17 LYS HB2 H 2.030 0.01 2 173 76 17 LYS HB3 H 1.750 0.01 2 174 76 17 LYS HE2 H 2.960 0.01 2 175 76 17 LYS HE3 H 2.960 0.01 2 176 76 17 LYS HG2 H 1.570 0.01 2 177 76 17 LYS HG3 H 1.460 0.01 2 178 76 17 LYS CA C 55.850 0.1 1 179 76 17 LYS CB C 32.820 0.1 1 180 76 17 LYS CE C 42.120 0.1 1 181 76 17 LYS CG C 25.150 0.1 1 182 76 17 LYS N N 117.050 0.1 1 183 77 18 GLN H H 7.370 0.01 1 184 77 18 GLN HA H 4.130 0.01 1 185 77 18 GLN HB2 H 2.293 0.01 2 186 77 18 GLN HB3 H 2.220 0.01 2 187 77 18 GLN HE21 H 7.770 0.01 2 188 77 18 GLN HE22 H 8.200 0.01 2 189 77 18 GLN HG2 H 2.110 0.01 2 190 77 18 GLN HG3 H 2.620 0.01 2 191 77 18 GLN CA C 54.970 0.1 1 192 77 18 GLN CB C 28.530 0.1 1 193 77 18 GLN CG C 35.030 0.1 1 194 77 18 GLN N N 117.660 0.1 1 195 77 18 GLN NE2 N 119.800 0.1 1 196 78 19 ARG H H 8.680 0.01 1 197 78 19 ARG HA H 4.230 0.01 1 198 78 19 ARG HB2 H 1.640 0.01 2 199 78 19 ARG HB3 H 1.550 0.01 2 200 78 19 ARG HD2 H 3.080 0.01 2 201 78 19 ARG HD3 H 2.996 0.01 2 202 78 19 ARG HG2 H 1.430 0.01 2 203 78 19 ARG HG3 H 1.540 0.01 2 204 78 19 ARG CA C 57.300 0.1 1 205 78 19 ARG CB C 30.990 0.1 1 206 78 19 ARG CD C 43.220 0.1 1 207 78 19 ARG CG C 26.960 0.1 1 208 78 19 ARG N N 118.250 0.1 1 209 79 20 HIS H H 7.790 0.01 1 210 79 20 HIS HA H 4.870 0.01 1 211 79 20 HIS HB2 H 3.050 0.01 2 212 79 20 HIS HB3 H 3.000 0.01 2 213 79 20 HIS HD1 H 7.390 0.01 1 214 79 20 HIS HD2 H 6.950 0.01 1 215 79 20 HIS CA C 54.920 0.1 1 216 79 20 HIS CB C 31.860 0.1 1 217 79 20 HIS CD2 C 119.700 0.1 1 218 79 20 HIS N N 116.370 0.1 1 219 80 21 ASP H H 8.670 0.01 1 220 80 21 ASP HA H 4.510 0.01 1 221 80 21 ASP HB2 H 2.800 0.01 2 222 80 21 ASP HB3 H 2.700 0.01 2 223 80 21 ASP CA C 55.690 0.1 1 224 80 21 ASP N N 122.980 0.1 1 225 81 22 GLY H H 9.480 0.01 1 226 81 22 GLY HA2 H 5.020 0.01 2 227 81 22 GLY HA3 H 3.200 0.01 2 228 81 22 GLY CA C 45.330 0.1 1 229 81 22 GLY N N 111.450 0.1 1 230 82 23 ALA H H 7.550 0.01 1 231 82 23 ALA HA H 5.020 0.01 1 232 82 23 ALA HB H 1.360 0.01 1 233 82 23 ALA CA C 53.230 0.1 1 234 82 23 ALA CB C 18.400 0.1 1 235 82 23 ALA N N 124.560 0.1 1 236 83 24 PHE H H 7.360 0.01 1 237 83 24 PHE HA H 6.100 0.01 1 238 83 24 PHE HB2 H 3.150 0.01 2 239 83 24 PHE HB3 H 3.150 0.01 2 240 83 24 PHE HD1 H 6.630 0.01 3 241 83 24 PHE HD2 H 6.630 0.01 3 242 83 24 PHE HE1 H 7.050 0.01 3 243 83 24 PHE HE2 H 7.050 0.01 3 244 83 24 PHE HZ H 7.290 0.01 1 245 83 24 PHE CA C 55.490 0.1 1 246 83 24 PHE CB C 137.000 0.1 1 247 83 24 PHE N N 118.250 0.1 1 248 84 25 LEU H H 8.840 0.01 1 249 84 25 LEU HA H 4.740 0.01 1 250 84 25 LEU HB2 H 1.680 0.01 2 251 84 25 LEU HB3 H 1.680 0.01 2 252 84 25 LEU HD1 H 0.340 0.01 2 253 84 25 LEU HD2 H 0.760 0.01 2 254 84 25 LEU HG H 1.680 0.01 1 255 84 25 LEU CB C 45.600 0.1 1 256 84 25 LEU CD1 C 27.540 0.1 2 257 84 25 LEU CD2 C 25.400 0.1 2 258 84 25 LEU CG C 25.400 0.1 1 259 84 25 LEU N N 112.170 0.1 1 260 85 26 ILE H H 9.370 0.01 1 261 85 26 ILE HA H 5.530 0.01 1 262 85 26 ILE HB H 2.280 0.01 1 263 85 26 ILE HD1 H 0.630 0.01 1 264 85 26 ILE HG12 H 1.390 0.01 2 265 85 26 ILE HG13 H 1.760 0.01 2 266 85 26 ILE HG2 H 1.210 0.01 1 267 85 26 ILE CA C 59.630 0.1 1 268 85 26 ILE CB C 39.200 0.1 1 269 85 26 ILE CD1 C 12.150 0.1 1 270 85 26 ILE CG1 C 29.050 0.1 1 271 85 26 ILE CG2 C 18.050 0.1 1 272 85 26 ILE N N 119.680 0.1 1 273 86 27 ARG H H 9.240 0.01 1 274 86 27 ARG HA H 5.370 0.01 1 275 86 27 ARG HB2 H 1.310 0.01 2 276 86 27 ARG HB3 H 2.210 0.01 2 277 86 27 ARG HD2 H 2.420 0.01 2 278 86 27 ARG HD3 H 3.370 0.01 2 279 86 27 ARG HE H 6.860 0.01 1 280 86 27 ARG HG2 H 1.790 0.01 2 281 86 27 ARG HG3 H 1.790 0.01 2 282 86 27 ARG CA C 52.130 0.1 1 283 86 27 ARG CD C 43.870 0.1 1 284 86 27 ARG N N 123.140 0.1 1 285 86 27 ARG NE N 115.790 0.1 1 286 87 28 GLU H H 8.640 0.01 1 287 87 28 GLU HA H 4.990 0.01 1 288 87 28 GLU HB2 H 1.990 0.01 2 289 87 28 GLU HB3 H 1.780 0.01 2 290 87 28 GLU HG2 H 2.530 0.01 2 291 87 28 GLU HG3 H 1.800 0.01 2 292 87 28 GLU CB C 33.650 0.1 1 293 87 28 GLU CG C 35.900 0.1 1 294 87 28 GLU N N 124.070 0.1 1 295 88 29 SER H H 8.110 0.01 1 296 88 29 SER HA H 4.220 0.01 1 297 88 29 SER HB2 H 4.200 0.01 2 298 88 29 SER HB3 H 3.940 0.01 2 299 88 29 SER CA C 57.870 0.1 1 300 88 29 SER CB C 63.540 0.1 1 301 88 29 SER N N 119.060 0.1 1 302 89 30 GLU H H 8.760 0.01 1 303 89 30 GLU HA H 3.970 0.01 1 304 89 30 GLU HB2 H 2.040 0.01 2 305 89 30 GLU HB3 H 2.040 0.01 2 306 89 30 GLU HG2 H 2.140 0.01 2 307 89 30 GLU HG3 H 2.220 0.01 2 308 89 30 GLU CA C 58.330 0.1 1 309 89 30 GLU CB C 30.790 0.1 1 310 89 30 GLU CG C 36.980 0.1 1 311 89 30 GLU N N 124.770 0.1 1 312 90 31 SER H H 8.170 0.01 1 313 90 31 SER HA H 4.450 0.01 1 314 90 31 SER HB2 H 3.870 0.01 2 315 90 31 SER HB3 H 3.750 0.01 2 316 90 31 SER CA C 58.670 0.1 1 317 90 31 SER CB C 63.980 0.1 1 318 90 31 SER N N 112.140 0.1 1 319 91 32 ALA H H 7.550 0.01 1 320 91 32 ALA HA H 4.767 0.01 1 321 91 32 ALA HB H 1.180 0.01 1 322 91 32 ALA CB C 19.520 0.1 1 323 91 32 ALA N N 126.690 0.1 1 324 92 33 PRO HA H 4.310 0.01 1 325 92 33 PRO HB2 H 2.220 0.01 2 326 92 33 PRO HB3 H 1.780 0.01 2 327 92 33 PRO HD2 H 3.560 0.01 2 328 92 33 PRO HD3 H 3.560 0.01 2 329 92 33 PRO HG2 H 1.860 0.01 2 330 92 33 PRO HG3 H 2.030 0.01 2 331 92 33 PRO CA C 63.280 0.1 1 332 92 33 PRO CB C 31.600 0.1 1 333 92 33 PRO CD C 50.310 0.1 1 334 92 33 PRO CG C 27.610 0.1 1 335 93 34 GLY H H 10.130 0.01 1 336 93 34 GLY HA2 H 3.940 0.01 2 337 93 34 GLY HA3 H 3.200 0.01 2 338 93 34 GLY CA C 45.070 0.1 1 339 93 34 GLY N N 113.180 0.1 1 340 94 35 ASP H H 7.480 0.01 1 341 94 35 ASP HA H 4.730 0.01 1 342 94 35 ASP HB2 H 2.810 0.01 2 343 94 35 ASP HB3 H 2.610 0.01 2 344 94 35 ASP CB C 41.090 0.1 1 345 94 35 ASP N N 120.190 0.1 1 346 95 36 PHE H H 9.350 0.01 1 347 95 36 PHE HA H 5.740 0.01 1 348 95 36 PHE HB2 H 3.160 0.01 2 349 95 36 PHE HB3 H 2.810 0.01 2 350 95 36 PHE HD1 H 7.300 0.01 3 351 95 36 PHE HE1 H 7.430 0.01 3 352 95 36 PHE HE2 H 7.430 0.01 3 353 95 36 PHE HZ H 7.360 0.01 1 354 95 36 PHE CA C 56.600 0.1 1 355 95 36 PHE CB C 41.310 0.1 1 356 95 36 PHE CD1 C 131.700 0.1 3 357 95 36 PHE CE1 C 131.500 0.1 3 358 95 36 PHE N N 123.800 0.1 1 359 96 37 SER H H 9.297 0.01 1 360 96 37 SER HA H 5.140 0.01 1 361 96 37 SER HB2 H 3.890 0.01 2 362 96 37 SER HB3 H 3.580 0.01 2 363 96 37 SER CA C 57.960 0.1 1 364 96 37 SER CB C 65.730 0.1 1 365 96 37 SER N N 114.630 0.1 1 366 97 38 LEU H H 9.550 0.01 1 367 97 38 LEU HA H 5.360 0.01 1 368 97 38 LEU HB2 H 1.120 0.01 2 369 97 38 LEU HB3 H 1.730 0.01 2 370 97 38 LEU HD1 H 0.620 0.01 2 371 97 38 LEU HD2 H 0.380 0.01 2 372 97 38 LEU HG H 1.540 0.01 1 373 97 38 LEU CA C 53.790 0.1 1 374 97 38 LEU CB C 45.810 0.1 1 375 97 38 LEU CD1 C 25.830 0.1 2 376 97 38 LEU CD2 C 25.820 0.1 2 377 97 38 LEU CG C 27.670 0.1 1 378 97 38 LEU N N 127.140 0.1 1 379 98 39 SER H H 9.230 0.01 1 380 98 39 SER HA H 5.720 0.01 1 381 98 39 SER HB2 H 3.580 0.01 2 382 98 39 SER HB3 H 3.380 0.01 2 383 98 39 SER CA C 58.670 0.1 1 384 98 39 SER CB C 66.130 0.1 1 385 98 39 SER N N 124.730 0.1 1 386 99 40 VAL H H 9.240 0.01 1 387 99 40 VAL HA H 5.190 0.01 1 388 99 40 VAL HB H 1.820 0.01 1 389 99 40 VAL HG1 H 0.850 0.01 2 390 99 40 VAL HG2 H 0.830 0.01 2 391 99 40 VAL CA C 59.600 0.1 1 392 99 40 VAL CB C 36.350 0.1 1 393 99 40 VAL CG1 C 20.530 0.1 2 394 99 40 VAL CG2 C 22.260 0.1 2 395 99 40 VAL N N 121.970 0.1 1 396 100 41 LYS H H 9.230 0.01 1 397 100 41 LYS HA H 4.510 0.01 1 398 100 41 LYS HB2 H 2.090 0.01 2 399 100 41 LYS HB3 H 1.690 0.01 2 400 100 41 LYS HE2 H 2.980 0.01 2 401 100 41 LYS HE3 H 2.980 0.01 2 402 100 41 LYS HG2 H 1.330 0.01 2 403 100 41 LYS HG3 H 1.480 0.01 2 404 100 41 LYS CA C 56.330 0.1 1 405 100 41 LYS CB C 35.300 0.1 1 406 100 41 LYS CG C 25.670 0.1 1 407 100 41 LYS N N 128.950 0.1 1 408 101 42 PHE H H 8.670 0.01 1 409 101 42 PHE HA H 4.580 0.01 1 410 101 42 PHE HB2 H 2.720 0.01 2 411 101 42 PHE HB3 H 2.820 0.01 2 412 101 42 PHE HD1 H 7.070 0.01 3 413 101 42 PHE HE1 H 7.260 0.01 3 414 101 42 PHE HE2 H 7.260 0.01 3 415 101 42 PHE HZ H 7.310 0.01 1 416 101 42 PHE CA C 59.390 0.1 1 417 101 42 PHE CB C 40.830 0.1 1 418 101 42 PHE CD1 C 131.600 0.1 3 419 101 42 PHE CE1 C 131.700 0.1 3 420 101 42 PHE N N 127.930 0.1 1 421 102 43 GLY H H 9.410 0.01 1 422 102 43 GLY HA2 H 3.610 0.01 2 423 102 43 GLY HA3 H 3.480 0.01 2 424 102 43 GLY CA C 46.520 0.1 1 425 102 43 GLY N N 120.950 0.1 1 426 103 44 ASN H H 8.760 0.01 1 427 103 44 ASN HA H 4.790 0.01 1 428 103 44 ASN HB2 H 2.640 0.01 2 429 103 44 ASN HB3 H 2.940 0.01 2 430 103 44 ASN HD21 H 7.600 0.01 2 431 103 44 ASN HD22 H 6.890 0.01 2 432 103 44 ASN CB C 38.460 0.1 1 433 103 44 ASN N N 123.860 0.1 1 434 103 44 ASN ND2 N 113.000 0.1 1 435 104 45 ASP H H 7.960 0.01 1 436 104 45 ASP HA H 4.960 0.01 1 437 104 45 ASP HB2 H 2.730 0.01 2 438 104 45 ASP HB3 H 2.730 0.01 2 439 104 45 ASP CA C 52.980 0.1 1 440 104 45 ASP CB C 44.810 0.1 1 441 104 45 ASP N N 119.290 0.1 1 442 105 46 VAL H H 8.300 0.01 1 443 105 46 VAL HA H 4.490 0.01 1 444 105 46 VAL HB H 1.740 0.01 1 445 105 46 VAL HG1 H 0.400 0.01 2 446 105 46 VAL HG2 H 0.830 0.01 2 447 105 46 VAL CA C 61.330 0.1 1 448 105 46 VAL CB C 33.980 0.1 1 449 105 46 VAL CG1 C 22.750 0.1 2 450 105 46 VAL CG2 C 22.140 0.1 2 451 105 46 VAL N N 120.170 0.1 1 452 106 47 GLN H H 9.020 0.01 1 453 106 47 GLN HA H 4.320 0.01 1 454 106 47 GLN HB2 H 1.830 0.01 2 455 106 47 GLN HB3 H 1.680 0.01 2 456 106 47 GLN HE21 H 6.076 0.01 2 457 106 47 GLN HE22 H 7.255 0.01 2 458 106 47 GLN HG2 H 2.200 0.01 2 459 106 47 GLN HG3 H 2.200 0.01 2 460 106 47 GLN CA C 54.400 0.1 1 461 106 47 GLN CG C 33.500 0.1 1 462 106 47 GLN N N 125.360 0.1 1 463 106 47 GLN NE2 N 105.100 0.1 1 464 107 48 HIS H H 8.290 0.01 1 465 107 48 HIS HA H 5.680 0.01 1 466 107 48 HIS HB2 H 2.680 0.01 2 467 107 48 HIS HB3 H 2.680 0.01 2 468 107 48 HIS HD2 H 7.060 0.01 1 469 107 48 HIS CA C 54.760 0.1 1 470 107 48 HIS CB C 33.470 0.1 1 471 107 48 HIS N N 118.960 0.1 1 472 108 49 PHE H H 10.170 0.01 1 473 108 49 PHE HA H 4.780 0.01 1 474 108 49 PHE HB2 H 2.960 0.01 2 475 108 49 PHE HB3 H 2.500 0.01 2 476 108 49 PHE HD1 H 6.840 0.01 3 477 108 49 PHE HE1 H 7.270 0.01 3 478 108 49 PHE HE2 H 7.270 0.01 3 479 108 49 PHE HZ H 7.190 0.01 1 480 108 49 PHE CB C 42.040 0.1 1 481 108 49 PHE CD1 C 131.000 0.1 3 482 108 49 PHE CE1 C 132.100 0.1 3 483 108 49 PHE N N 121.210 0.1 1 484 109 50 LYS H H 9.550 0.01 1 485 109 50 LYS HA H 3.910 0.01 1 486 109 50 LYS HB2 H 0.970 0.01 2 487 109 50 LYS HB3 H 0.430 0.01 2 488 109 50 LYS HD2 H 1.480 0.01 2 489 109 50 LYS HD3 H 1.480 0.01 2 490 109 50 LYS HE2 H 2.940 0.01 2 491 109 50 LYS HE3 H 2.940 0.01 2 492 109 50 LYS HG2 H 0.550 0.01 2 493 109 50 LYS HG3 H 0.620 0.01 2 494 109 50 LYS CA C 55.470 0.1 1 495 109 50 LYS CB C 33.320 0.1 1 496 109 50 LYS CD C 28.710 0.1 1 497 109 50 LYS CG C 23.980 0.1 1 498 109 50 LYS N N 126.510 0.1 1 499 110 51 VAL H H 8.010 0.01 1 500 110 51 VAL HA H 3.720 0.01 1 501 110 51 VAL HB H 2.250 0.01 1 502 110 51 VAL HG1 H 0.590 0.01 2 503 110 51 VAL HG2 H 0.950 0.01 2 504 110 51 VAL CA C 63.100 0.1 1 505 110 51 VAL CB C 29.360 0.1 1 506 110 51 VAL CG1 C 19.630 0.1 2 507 110 51 VAL CG2 C 23.040 0.1 2 508 110 51 VAL N N 125.000 0.1 1 509 111 52 LEU H H 8.230 0.01 1 510 111 52 LEU HA H 3.880 0.01 1 511 111 52 LEU HB2 H 0.290 0.01 2 512 111 52 LEU HB3 H -0.340 0.01 2 513 111 52 LEU HD1 H -0.320 0.01 2 514 111 52 LEU HD2 H -0.200 0.01 2 515 111 52 LEU HG H 0.850 0.01 1 516 111 52 LEU CA C 53.890 0.1 1 517 111 52 LEU CB C 40.580 0.1 1 518 111 52 LEU CD1 C 22.140 0.1 2 519 111 52 LEU N N 133.570 0.1 1 520 112 53 ARG H H 7.740 0.01 1 521 112 53 ARG HA H 5.610 0.01 1 522 112 53 ARG HB2 H 1.750 0.01 2 523 112 53 ARG HB3 H 1.530 0.01 2 524 112 53 ARG HD2 H 3.010 0.01 2 525 112 53 ARG HD3 H 3.010 0.01 2 526 112 53 ARG HE H 5.550 0.01 1 527 112 53 ARG HG2 H 1.300 0.01 2 528 112 53 ARG HG3 H 1.420 0.01 2 529 112 53 ARG CA C 52.300 0.1 1 530 112 53 ARG CB C 32.500 0.1 1 531 112 53 ARG CD C 42.600 0.1 1 532 112 53 ARG CG C 26.410 0.1 1 533 112 53 ARG N N 115.240 0.1 1 534 112 53 ARG NE N 114.910 0.1 1 535 113 54 ASP H H 7.990 0.01 1 536 113 54 ASP HA H 5.060 0.01 1 537 113 54 ASP HB2 H 2.460 0.01 2 538 113 54 ASP HB3 H 3.290 0.01 2 539 113 54 ASP CA C 51.630 0.1 1 540 113 54 ASP CB C 42.250 0.1 1 541 113 54 ASP N N 121.570 0.1 1 542 114 55 GLY H H 8.620 0.01 1 543 114 55 GLY HA2 H 3.930 0.01 2 544 114 55 GLY HA3 H 3.870 0.01 2 545 114 55 GLY CA C 46.430 0.1 1 546 114 55 GLY N N 106.320 0.1 1 547 115 56 ALA H H 7.920 0.01 1 548 115 56 ALA HA H 4.540 0.01 1 549 115 56 ALA HB H 1.430 0.01 1 550 115 56 ALA CA C 51.280 0.1 1 551 115 56 ALA CB C 19.210 0.1 1 552 115 56 ALA N N 122.270 0.1 1 553 116 57 GLY H H 8.080 0.01 1 554 116 57 GLY HA2 H 4.190 0.01 2 555 116 57 GLY HA3 H 3.590 0.01 2 556 116 57 GLY CA C 45.200 0.1 1 557 116 57 GLY N N 107.400 0.1 1 558 117 58 LYS H H 8.710 0.01 1 559 117 58 LYS HA H 4.470 0.01 1 560 117 58 LYS HB2 H 1.980 0.01 2 561 117 58 LYS HB3 H 1.780 0.01 2 562 117 58 LYS HD2 H 1.460 0.01 2 563 117 58 LYS HD3 H 1.460 0.01 2 564 117 58 LYS HE2 H 2.870 0.01 2 565 117 58 LYS HE3 H 2.870 0.01 2 566 117 58 LYS HG2 H 1.400 0.01 2 567 117 58 LYS HG3 H 1.490 0.01 2 568 117 58 LYS CA C 55.670 0.1 1 569 117 58 LYS CD C 28.380 0.1 1 570 117 58 LYS CG C 25.930 0.1 1 571 117 58 LYS N N 121.600 0.1 1 572 118 59 TYR H H 8.870 0.01 1 573 118 59 TYR HA H 5.510 0.01 1 574 118 59 TYR HB2 H 2.700 0.01 2 575 118 59 TYR HB3 H 2.570 0.01 2 576 118 59 TYR HD1 H 6.880 0.01 3 577 118 59 TYR HE1 H 6.840 0.01 3 578 118 59 TYR HE2 H 6.840 0.01 3 579 118 59 TYR CA C 56.660 0.1 1 580 118 59 TYR CB C 41.340 0.1 1 581 118 59 TYR CD1 C 133.000 0.1 3 582 118 59 TYR CE1 C 117.700 0.1 3 583 118 59 TYR N N 117.980 0.1 1 584 119 60 PHE H H 9.190 0.01 1 585 119 60 PHE HA H 5.050 0.01 1 586 119 60 PHE HB2 H 2.768 0.01 2 587 119 60 PHE HB3 H 3.360 0.01 2 588 119 60 PHE HD1 H 6.730 0.01 3 589 119 60 PHE HE1 H 7.020 0.01 3 590 119 60 PHE HE2 H 7.020 0.01 3 591 119 60 PHE HZ H 7.300 0.01 1 592 119 60 PHE CA C 57.180 0.1 1 593 119 60 PHE CD1 C 132.800 0.1 3 594 119 60 PHE CE1 C 131.600 0.1 3 595 119 60 PHE N N 116.450 0.1 1 596 120 61 LEU HB2 H 0.740 0.01 2 597 120 61 LEU HB3 H 1.904 0.01 2 598 120 61 LEU HD2 H 0.250 0.01 2 599 120 61 LEU CB C 45.890 0.1 1 600 121 62 TRP HA H 5.260 0.01 1 601 121 62 TRP HB2 H 3.640 0.01 2 602 121 62 TRP HB3 H 3.530 0.01 2 603 121 62 TRP HD1 H 7.470 0.01 1 604 121 62 TRP HE1 H 10.400 0.01 1 605 121 62 TRP HE3 H 7.890 0.01 1 606 121 62 TRP HH2 H 7.300 0.01 1 607 121 62 TRP HZ2 H 7.920 0.01 1 608 121 62 TRP HZ3 H 7.300 0.01 1 609 121 62 TRP CD1 C 129.000 0.1 1 610 121 62 TRP CE3 C 122.000 0.1 1 611 121 62 TRP CH2 C 124.700 0.1 1 612 121 62 TRP CZ2 C 114.300 0.1 1 613 121 62 TRP CZ3 C 122.000 0.1 1 614 121 62 TRP NE1 N 127.570 0.1 1 615 122 63 VAL H H 8.600 0.01 1 616 122 63 VAL HA H 4.235 0.01 1 617 122 63 VAL HB H 2.065 0.01 1 618 122 63 VAL HG1 H 0.970 0.01 2 619 122 63 VAL HG2 H 0.950 0.01 2 620 122 63 VAL CA C 63.800 0.1 1 621 122 63 VAL CB C 35.100 0.1 1 622 122 63 VAL CG1 C 21.510 0.1 2 623 122 63 VAL N N 120.350 0.1 1 624 123 64 VAL H H 8.240 0.01 1 625 123 64 VAL HA H 3.510 0.01 1 626 123 64 VAL HB H 1.660 0.01 1 627 123 64 VAL HG1 H 0.943 0.01 2 628 123 64 VAL HG2 H 0.230 0.01 2 629 123 64 VAL CA C 63.960 0.1 1 630 123 64 VAL CB C 31.700 0.1 1 631 123 64 VAL CG1 C 21.540 0.1 2 632 123 64 VAL CG2 C 21.520 0.1 2 633 123 64 VAL N N 122.170 0.1 1 634 124 65 LYS H H 7.730 0.01 1 635 124 65 LYS HA H 4.758 0.01 1 636 124 65 LYS HB2 H 1.570 0.01 2 637 124 65 LYS HB3 H 1.390 0.01 2 638 124 65 LYS HG2 H 1.160 0.01 2 639 124 65 LYS HG3 H 1.370 0.01 2 640 124 65 LYS CB C 35.280 0.1 1 641 124 65 LYS N N 121.570 0.1 1 642 125 66 PHE H H 9.340 0.01 1 643 125 66 PHE HA H 4.920 0.01 1 644 125 66 PHE HB2 H 3.350 0.01 2 645 125 66 PHE HB3 H 2.740 0.01 2 646 125 66 PHE HD1 H 7.180 0.01 3 647 125 66 PHE HE1 H 6.860 0.01 3 648 125 66 PHE HE2 H 6.860 0.01 3 649 125 66 PHE CB C 43.330 0.1 1 650 125 66 PHE CD1 C 131.900 0.1 3 651 125 66 PHE N N 117.990 0.1 1 652 126 67 ASN H H 9.440 0.01 1 653 126 67 ASN HA H 4.860 0.01 1 654 126 67 ASN HB2 H 3.060 0.01 2 655 126 67 ASN HB3 H 2.960 0.01 2 656 126 67 ASN HD21 H 7.087 0.01 2 657 126 67 ASN HD22 H 8.182 0.01 2 658 126 67 ASN CB C 39.390 0.1 1 659 126 67 ASN N N 118.267 0.1 1 660 126 67 ASN ND2 N 115.400 0.1 1 661 127 68 SER H H 7.560 0.01 1 662 127 68 SER HA H 4.730 0.01 1 663 127 68 SER HB2 H 4.000 0.01 2 664 127 68 SER HB3 H 4.160 0.01 2 665 127 68 SER CB C 66.590 0.1 1 666 127 68 SER N N 109.290 0.1 1 667 128 69 LEU H H 8.520 0.01 1 668 128 69 LEU HA H 3.490 0.01 1 669 128 69 LEU HB2 H 1.390 0.01 2 670 128 69 LEU HB3 H 1.040 0.01 2 671 128 69 LEU HD1 H 0.240 0.01 2 672 128 69 LEU HD2 H 0.080 0.01 2 673 128 69 LEU HG H 0.960 0.01 1 674 128 69 LEU CA C 56.930 0.1 1 675 128 69 LEU CB C 41.870 0.1 1 676 128 69 LEU CD1 C 23.220 0.1 2 677 128 69 LEU CD2 C 24.210 0.1 2 678 128 69 LEU CG C 25.980 0.1 1 679 129 70 ASN H H 8.230 0.01 1 680 129 70 ASN HA H 4.210 0.01 1 681 129 70 ASN HB2 H 2.820 0.01 2 682 129 70 ASN HB3 H 2.750 0.01 2 683 129 70 ASN HD21 H 7.028 0.01 2 684 129 70 ASN HD22 H 7.805 0.01 2 685 129 70 ASN CA C 56.770 0.1 1 686 129 70 ASN CB C 38.240 0.1 1 687 129 70 ASN N N 114.800 0.1 1 688 129 70 ASN ND2 N 113.700 0.1 1 689 130 71 GLU H H 7.600 0.01 1 690 130 71 GLU HA H 3.970 0.01 1 691 130 71 GLU HB2 H 2.320 0.01 2 692 130 71 GLU HB3 H 2.130 0.01 2 693 130 71 GLU HG2 H 2.430 0.01 2 694 130 71 GLU HG3 H 2.430 0.01 2 695 130 71 GLU CA C 59.170 0.1 1 696 130 71 GLU CB C 31.270 0.1 1 697 130 71 GLU CG C 37.590 0.1 1 698 130 71 GLU N N 117.600 0.1 1 699 131 72 LEU H H 6.790 0.01 1 700 131 72 LEU HA H 2.000 0.01 1 701 131 72 LEU HB2 H 1.070 0.01 2 702 131 72 LEU HB3 H 1.580 0.01 2 703 131 72 LEU HD1 H 0.750 0.01 2 704 131 72 LEU HD2 H 0.400 0.01 2 705 131 72 LEU HG H 1.290 0.01 1 706 131 72 LEU CA C 58.400 0.1 1 707 131 72 LEU CD1 C 120.700 0.1 2 708 131 72 LEU CD2 C 116.300 0.1 2 709 131 72 LEU N N 122.600 0.1 1 710 132 73 VAL HA H 2.700 0.01 1 711 132 73 VAL HB H 1.400 0.01 1 712 132 73 VAL HG1 H -0.320 0.01 2 713 132 73 VAL HG2 H 0.090 0.01 2 714 132 73 VAL CA C 66.330 0.1 1 715 132 73 VAL CB C 31.390 0.1 1 716 132 73 VAL CG1 C 22.150 0.1 2 717 132 73 VAL CG2 C 21.030 0.1 2 718 133 74 ASP H H 7.800 0.01 1 719 133 74 ASP HA H 4.130 0.01 1 720 133 74 ASP HB2 H 2.560 0.01 2 721 133 74 ASP HB3 H 2.560 0.01 2 722 133 74 ASP CA C 57.550 0.1 1 723 133 74 ASP CB C 40.080 0.1 1 724 133 74 ASP N N 115.680 0.1 1 725 134 75 TYR H H 7.910 0.01 1 726 134 75 TYR HA H 4.030 0.01 1 727 134 75 TYR HB2 H 2.570 0.01 2 728 134 75 TYR HB3 H 3.010 0.01 2 729 134 75 TYR HD1 H 6.280 0.01 3 730 134 75 TYR HE1 H 6.670 0.01 3 731 134 75 TYR HE2 H 6.670 0.01 3 732 134 75 TYR CA C 61.460 0.1 1 733 134 75 TYR CE1 C 117.900 0.1 3 734 134 75 TYR N N 121.220 0.1 1 735 135 76 HIS HA H 5.170 0.01 1 736 135 76 HIS HB2 H 2.644 0.01 2 737 135 76 HIS HB3 H 2.667 0.01 2 738 135 76 HIS CA C 104.400 0.1 1 739 136 77 ARG H H 7.390 0.01 1 740 136 77 ARG HA H 4.540 0.01 1 741 136 77 ARG HB2 H 1.810 0.01 2 742 136 77 ARG HB3 H 1.810 0.01 2 743 136 77 ARG HD2 H 3.020 0.01 2 744 136 77 ARG HD3 H 3.220 0.01 2 745 136 77 ARG HE H 7.530 0.01 1 746 136 77 ARG HG2 H 1.940 0.01 2 747 136 77 ARG HG3 H 1.940 0.01 2 748 136 77 ARG CA C 58.110 0.1 1 749 136 77 ARG CB C 30.090 0.1 1 750 136 77 ARG CD C 43.200 0.1 1 751 136 77 ARG N N 116.120 0.1 1 752 136 77 ARG NE N 119.670 0.1 1 753 137 78 SER H H 7.150 0.01 1 754 137 78 SER HA H 4.230 0.01 1 755 137 78 SER HB2 H 3.780 0.01 2 756 137 78 SER HB3 H 3.540 0.01 2 757 137 78 SER CB C 64.470 0.1 1 758 137 78 SER N N 107.200 0.1 1 759 138 79 THR H H 7.220 0.01 1 760 138 79 THR HA H 4.380 0.01 1 761 138 79 THR HB H 2.970 0.01 1 762 138 79 THR HG2 H 1.220 0.01 1 763 138 79 THR CB C 70.360 0.1 1 764 138 79 THR CG2 C 21.290 0.1 1 765 138 79 THR N N 120.060 0.1 1 766 139 80 SER HA H 4.120 0.01 1 767 139 80 SER HB2 H 3.550 0.01 2 768 139 80 SER CA C 57.000 0.1 1 769 140 81 VAL H H 8.280 0.01 1 770 140 81 VAL HA H 3.620 0.01 1 771 140 81 VAL HB H 1.180 0.01 1 772 140 81 VAL HG2 H 0.190 0.01 2 773 140 81 VAL CA C 63.390 0.1 1 774 140 81 VAL CB C 31.920 0.1 1 775 140 81 VAL CG2 C 20.200 0.1 2 776 141 82 SER H H 7.540 0.01 1 777 141 82 SER HA H 5.670 0.01 1 778 141 82 SER HB2 H 3.620 0.01 2 779 141 82 SER HB3 H 3.760 0.01 2 780 141 82 SER N N 110.240 0.1 1 781 142 83 ARG H H 8.740 0.01 1 782 142 83 ARG HA H 4.000 0.01 1 783 142 83 ARG HB2 H 1.520 0.01 2 784 142 83 ARG HB3 H 1.260 0.01 2 785 142 83 ARG HD2 H 2.490 0.01 2 786 142 83 ARG HD3 H 2.490 0.01 2 787 142 83 ARG HG2 H 0.800 0.01 2 788 142 83 ARG HG3 H 0.980 0.01 2 789 142 83 ARG CA C 103.600 0.1 1 790 142 83 ARG CB C 123.500 0.1 1 791 142 83 ARG CD C 135.800 0.1 1 792 142 83 ARG CG C 119.400 0.1 1 793 143 84 ASN H H 8.140 0.01 1 794 143 84 ASN HA H 4.744 0.01 1 795 143 84 ASN HB2 H 2.760 0.01 2 796 143 84 ASN HB3 H 2.610 0.01 2 797 143 84 ASN HD21 H 7.558 0.01 2 798 143 84 ASN HD22 H 6.825 0.01 2 799 143 84 ASN CB C 40.220 0.1 1 800 143 84 ASN N N 115.060 0.1 1 801 143 84 ASN ND2 N 112.200 0.1 1 802 144 85 GLN H H 7.620 0.01 1 803 144 85 GLN HA H 4.390 0.01 1 804 144 85 GLN HB2 H 1.560 0.01 2 805 144 85 GLN HB3 H 1.390 0.01 2 806 144 85 GLN HE21 H 6.872 0.01 2 807 144 85 GLN HE22 H 7.402 0.01 2 808 144 85 GLN HG2 H 1.900 0.01 2 809 144 85 GLN HG3 H 2.110 0.01 2 810 144 85 GLN CA C 54.320 0.1 1 811 144 85 GLN CB C 31.800 0.1 1 812 144 85 GLN N N 117.760 0.1 1 813 144 85 GLN NE2 N 111.400 0.1 1 814 145 86 GLN H H 8.610 0.01 1 815 145 86 GLN HA H 3.950 0.01 1 816 145 86 GLN HB2 H 1.860 0.01 2 817 145 86 GLN HB3 H 2.000 0.01 2 818 145 86 GLN HE21 H 7.500 0.01 2 819 145 86 GLN HE22 H 6.870 0.01 2 820 145 86 GLN HG2 H 1.945 0.01 2 821 145 86 GLN HG3 H 2.120 0.01 2 822 145 86 GLN CA C 55.000 0.1 1 823 145 86 GLN CB C 27.620 0.1 1 824 145 86 GLN N N 121.300 0.1 1 825 145 86 GLN NE2 N 112.900 0.1 1 826 146 87 ILE H H 8.020 0.01 1 827 146 87 ILE HA H 3.850 0.01 1 828 146 87 ILE HB H 1.260 0.01 1 829 146 87 ILE HD1 H 0.200 0.01 1 830 146 87 ILE HG12 H 0.200 0.01 2 831 146 87 ILE HG13 H -0.030 0.01 2 832 146 87 ILE HG2 H 0.510 0.01 1 833 146 87 ILE CA C 60.730 0.1 1 834 146 87 ILE CB C 40.100 0.1 1 835 146 87 ILE CD1 C 13.210 0.1 1 836 146 87 ILE CG2 C 17.430 0.1 1 837 146 87 ILE N N 124.300 0.1 1 838 147 88 PHE H H 8.450 0.01 1 839 147 88 PHE HA H 4.890 0.01 1 840 147 88 PHE HB2 H 2.610 0.01 2 841 147 88 PHE HB3 H 3.070 0.01 2 842 147 88 PHE HD1 H 6.820 0.01 3 843 147 88 PHE HE1 H 7.080 0.01 3 844 147 88 PHE HE2 H 7.080 0.01 3 845 147 88 PHE HZ H 7.250 0.01 1 846 147 88 PHE CB C 40.250 0.1 1 847 147 88 PHE CD1 C 131.000 0.1 3 848 147 88 PHE CE1 C 131.100 0.1 3 849 147 88 PHE N N 125.910 0.1 1 850 148 89 LEU H H 8.180 0.01 1 851 148 89 LEU HA H 4.340 0.01 1 852 148 89 LEU HB2 H 0.850 0.01 2 853 148 89 LEU HB3 H 0.400 0.01 2 854 148 89 LEU HD1 H -0.130 0.01 2 855 148 89 LEU HD2 H 0.240 0.01 2 856 148 89 LEU HG H 1.300 0.01 1 857 148 89 LEU CA C 55.300 0.1 1 858 148 89 LEU CB C 39.460 0.1 1 859 148 89 LEU CD1 C 25.330 0.1 2 860 148 89 LEU CD2 C 21.500 0.1 2 861 148 89 LEU CG C 25.200 0.1 1 862 148 89 LEU N N 119.200 0.1 1 863 149 90 ARG H H 8.300 0.01 1 864 149 90 ARG HA H 4.600 0.01 1 865 149 90 ARG HB2 H 1.820 0.01 2 866 149 90 ARG HB3 H 1.660 0.01 2 867 149 90 ARG HD2 H 3.200 0.01 2 868 149 90 ARG HD3 H 3.200 0.01 2 869 149 90 ARG HE H 7.160 0.01 1 870 149 90 ARG HG2 H 1.650 0.01 2 871 149 90 ARG HG3 H 1.720 0.01 2 872 149 90 ARG CA C 54.340 0.1 1 873 149 90 ARG CB C 34.010 0.1 1 874 149 90 ARG CD C 43.820 0.1 1 875 149 90 ARG CG C 26.580 0.1 1 876 149 90 ARG N N 123.260 0.1 1 877 149 90 ARG NE N 119.400 0.1 1 878 150 91 ASP H H 8.650 0.01 1 879 150 91 ASP HA H 4.830 0.01 1 880 150 91 ASP HB2 H 2.570 0.01 2 881 150 91 ASP HB3 H 2.810 0.01 2 882 150 91 ASP CB C 40.840 0.1 1 883 150 91 ASP N N 121.830 0.1 1 884 151 92 ILE H H 9.350 0.01 1 885 151 92 ILE HA H 3.840 0.01 1 886 151 92 ILE HB H 1.830 0.01 1 887 151 92 ILE HD1 H 0.680 0.01 1 888 151 92 ILE HG12 H 1.010 0.01 2 889 151 92 ILE HG13 H 1.622 0.01 2 890 151 92 ILE HG2 H 0.900 0.01 1 891 151 92 ILE CA C 63.090 0.1 1 892 151 92 ILE CB C 39.400 0.1 1 893 151 92 ILE CD1 C 14.810 0.1 1 894 151 92 ILE CG1 C 28.960 0.1 1 895 151 92 ILE CG2 C 17.850 0.1 1 896 151 92 ILE N N 120.970 0.1 1 897 152 93 GLU H H 8.830 0.01 1 898 152 93 GLU HA H 4.540 0.01 1 899 152 93 GLU HB2 H 2.060 0.01 2 900 152 93 GLU HB3 H 2.100 0.01 2 901 152 93 GLU HG2 H 2.300 0.01 2 902 152 93 GLU HG3 H 2.440 0.01 2 903 152 93 GLU CA C 55.510 0.1 1 904 152 93 GLU CB C 31.800 0.1 1 905 152 93 GLU CG C 36.730 0.1 1 906 152 93 GLU N N 125.090 0.1 1 907 153 94 GLN H H 8.750 0.01 1 908 153 94 GLN HA H 4.350 0.01 1 909 153 94 GLN HB2 H 2.060 0.01 2 910 153 94 GLN HB3 H 1.960 0.01 2 911 153 94 GLN HE21 H 7.628 0.01 2 912 153 94 GLN HE22 H 6.823 0.01 2 913 153 94 GLN HG2 H 2.310 0.01 2 914 153 94 GLN HG3 H 2.375 0.01 2 915 153 94 GLN CA C 55.940 0.1 1 916 153 94 GLN CB C 29.380 0.1 1 917 153 94 GLN CG C 33.930 0.1 1 918 153 94 GLN N N 123.410 0.1 1 919 153 94 GLN NE2 N 112.200 0.1 1 920 154 95 VAL H H 8.330 0.01 1 921 154 95 VAL HA H 4.420 0.01 1 922 154 95 VAL HB H 2.070 0.01 1 923 154 95 VAL HG1 H 1.010 0.01 2 924 154 95 VAL HG2 H 0.930 0.01 2 925 154 95 VAL CA C 59.860 0.1 1 926 154 95 VAL CB C 32.660 0.1 1 927 154 95 VAL CG2 C 20.330 0.1 2 928 154 95 VAL N N 123.170 0.1 1 929 155 96 PRO HA H 4.400 0.01 1 930 155 96 PRO HB2 H 2.280 0.01 2 931 155 96 PRO HB3 H 1.870 0.01 2 932 155 96 PRO HD2 H 3.660 0.01 2 933 155 96 PRO HD3 H 3.850 0.01 2 934 155 96 PRO HG2 H 1.960 0.01 2 935 155 96 PRO HG3 H 2.020 0.01 2 936 155 96 PRO CA C 63.170 0.1 1 937 155 96 PRO CB C 32.090 0.1 1 938 155 96 PRO CD C 50.950 0.1 1 939 155 96 PRO CG C 27.550 0.1 1 940 156 97 GLN H H 8.460 0.01 1 941 156 97 GLN HA H 4.260 0.01 1 942 156 97 GLN HB2 H 2.060 0.01 2 943 156 97 GLN HB3 H 1.950 0.01 2 944 156 97 GLN HE21 H 7.553 0.01 2 945 156 97 GLN HE22 H 6.849 0.01 2 946 156 97 GLN HG2 H 2.372 0.01 2 947 156 97 GLN HG3 H 2.372 0.01 2 948 156 97 GLN CA C 55.710 0.1 1 949 156 97 GLN CB C 29.610 0.1 1 950 156 97 GLN N N 120.680 0.1 1 951 156 97 GLN NE2 N 112.700 0.1 1 952 157 98 GLN H H 8.400 0.01 1 953 157 98 GLN HA H 4.610 0.01 1 954 157 98 GLN HB2 H 2.080 0.01 2 955 157 98 GLN HB3 H 1.930 0.01 2 956 157 98 GLN HG2 H 2.372 0.01 2 957 157 98 GLN HG3 H 2.372 0.01 2 958 157 98 GLN CA C 53.660 0.1 1 959 157 98 GLN CB C 29.050 0.1 1 960 157 98 GLN N N 122.650 0.1 1 961 158 99 PRO HA H 4.480 0.01 1 962 158 99 PRO HB2 H 2.290 0.01 2 963 158 99 PRO HB3 H 1.980 0.01 2 964 158 99 PRO HD2 H 3.660 0.01 2 965 158 99 PRO HD3 H 3.770 0.01 2 966 158 99 PRO HG2 H 2.060 0.01 2 967 158 99 PRO HG3 H 2.060 0.01 2 968 158 99 PRO CA C 63.460 0.1 1 969 158 99 PRO CB C 32.090 0.1 1 970 158 99 PRO CD C 50.710 0.1 1 971 159 100 THR H H 7.830 0.01 1 972 159 100 THR HA H 4.120 0.01 1 973 159 100 THR HB H 4.210 0.01 1 974 159 100 THR HG2 H 1.150 0.01 1 975 159 100 THR CA C 62.090 0.1 1 976 159 100 THR CB C 70.760 0.1 1 977 159 100 THR CG2 C 22.080 0.1 1 978 159 100 THR N N 119.510 0.1 1 stop_ save_