data_6331 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the SH2 domain from the human feline sarcoma oncogene FES ; _BMRB_accession_number 6331 _BMRB_flat_file_name bmr6331.str _Entry_type original _Submission_date 2004-09-26 _Accession_date 2004-09-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C, and 15N chemical shift assignments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scott Anna . . 2 Pantoja-Uceda David . . 3 Koshiba Seizo . . 4 Inoue Makoto . . 5 Kigawa Takanori . . 6 Terada Takaho . . 7 Shirouzu Mikako . . 8 Tanaka Akiko . . 9 Sugano Sumio . . 10 Yokoyama Shigeyuki . . 11 Guntert Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 661 "13C chemical shifts" 492 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-01-07 original author . stop_ _Original_release_date 2005-01-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignment of the SH2 domain from the human feline sarcoma oncogene FES ; _Citation_status published _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 Scott Anna . . 2 Pantoja-Uceda David . . 3 Koshiba Seizo . . 4 Inoue Makoto . . 5 Kigawa Takanori . . 6 Terada Takaho . . 7 Shirouzu Mikako . . 8 Tanaka Akiko . . 9 Sugano Sumio . . 10 Yokoyama Shigeyuki . . 11 Guntert Peter . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 463 _Page_last 464 _Year 2004 _Details . loop_ _Keyword 'Assignment note' stop_ save_ ################################## # Molecular system description # ################################## save_molecular_system_SH2 _Saveframe_category molecular_system _Mol_system_name 'SH2 domain' _Abbreviation_common 'SH2 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2 domain' $SH2_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH2 domain from the human feline sarcoma oncogene FES' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSSGSSGEVQKPLHEQLWYH GAIPRAEVAELLVHSGDFLV RESQGKQEYVLSVLWDGLPR HFIIQSLDNLYRLEGEGFPS IPLLIDHLLSTQQPLTKKSG VVLHRAVPSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLU 9 VAL 10 GLN 11 LYS 12 PRO 13 LEU 14 HIS 15 GLU 16 GLN 17 LEU 18 TRP 19 TYR 20 HIS 21 GLY 22 ALA 23 ILE 24 PRO 25 ARG 26 ALA 27 GLU 28 VAL 29 ALA 30 GLU 31 LEU 32 LEU 33 VAL 34 HIS 35 SER 36 GLY 37 ASP 38 PHE 39 LEU 40 VAL 41 ARG 42 GLU 43 SER 44 GLN 45 GLY 46 LYS 47 GLN 48 GLU 49 TYR 50 VAL 51 LEU 52 SER 53 VAL 54 LEU 55 TRP 56 ASP 57 GLY 58 LEU 59 PRO 60 ARG 61 HIS 62 PHE 63 ILE 64 ILE 65 GLN 66 SER 67 LEU 68 ASP 69 ASN 70 LEU 71 TYR 72 ARG 73 LEU 74 GLU 75 GLY 76 GLU 77 GLY 78 PHE 79 PRO 80 SER 81 ILE 82 PRO 83 LEU 84 LEU 85 ILE 86 ASP 87 HIS 88 LEU 89 LEU 90 SER 91 THR 92 GLN 93 GLN 94 PRO 95 LEU 96 THR 97 LYS 98 LYS 99 SER 100 GLY 101 VAL 102 VAL 103 LEU 104 HIS 105 ARG 106 ALA 107 VAL 108 PRO 109 SER 110 GLY 111 PRO 112 SER 113 SER 114 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WQU "Solution Structure Of The Human Fes Sh2 Domain" 100.00 114 100.00 100.00 9.52e-74 PDB 2DCR "Fully Automated Solution Structure Determination Of The Fes Sh2 Domain" 100.00 114 100.00 100.00 9.52e-74 PDB 3BKB "Crystal Structure Of Human Feline Sarcoma Viral Oncogene Homologue (V- Fes)" 89.47 377 99.02 99.02 5.84e-63 PDB 3CBL "Crystal Structure Of Human Feline Sarcoma Viral Oncogene Homologue (v- Fes) In Complex With Staurosporine And A Consensus Pepti" 89.47 377 99.02 99.02 5.84e-63 PDB 3CD3 "Crystal Structure Of Phosphorylated Human Feline Sarcoma Viral Oncogene Homologue (V-Fes) In Complex With Staurosporine And A C" 89.47 377 99.02 99.02 5.25e-63 PDB 4E93 "Crystal Structure Of Human Feline Sarcoma Viral Oncogene Homologue (V- Fes)in Complex With Tae684" 89.47 377 99.02 99.02 5.84e-63 DBJ BAG35443 "unnamed protein product [Homo sapiens]" 89.47 822 99.02 99.02 1.75e-60 DBJ BAG62301 "unnamed protein product [Homo sapiens]" 89.47 804 99.02 99.02 1.85e-60 DBJ BAJ20714 "feline sarcoma oncogene [synthetic construct]" 89.47 822 99.02 99.02 1.75e-60 EMBL CAA29619 "NCP92 [Homo sapiens]" 89.47 822 99.02 99.02 1.75e-60 EMBL CAA36438 "c-fes [Homo sapiens]" 89.47 822 99.02 99.02 1.77e-60 GB AAH35357 "Feline sarcoma oncogene [Homo sapiens]" 89.47 822 99.02 99.02 1.75e-60 GB AAS82868 "proto-oncogene c-fes variant 3 [Homo sapiens]" 89.47 764 99.02 99.02 1.33e-60 GB AAX29908 "feline sarcoma oncogene [synthetic construct]" 89.47 823 99.02 99.02 1.76e-60 GB AAX42468 "feline sarcoma oncogene [synthetic construct]" 89.47 822 99.02 99.02 1.75e-60 GB ABM82276 "feline sarcoma oncogene [synthetic construct]" 89.47 822 99.02 99.02 1.75e-60 REF NP_001137255 "tyrosine-protein kinase Fes/Fps isoform 2 [Homo sapiens]" 89.47 764 99.02 99.02 1.62e-60 REF NP_001996 "tyrosine-protein kinase Fes/Fps isoform 1 [Homo sapiens]" 89.47 822 99.02 99.02 1.75e-60 REF XP_001093848 "PREDICTED: tyrosine-protein kinase Fes/Fps isoform 5 [Macaca mulatta]" 89.47 823 99.02 99.02 1.55e-60 REF XP_001169472 "PREDICTED: tyrosine-protein kinase Fes/Fps isoform X1 [Pan troglodytes]" 89.47 822 99.02 99.02 1.67e-60 REF XP_003268554 "PREDICTED: tyrosine-protein kinase Fes/Fps isoform 3 [Nomascus leucogenys]" 88.60 818 99.01 99.01 1.42e-59 SP P07332 "RecName: Full=Tyrosine-protein kinase Fes/Fps; AltName: Full=Feline sarcoma/Fujinami avian sarcoma oncogene homolog; AltName: F" 89.47 822 99.02 99.02 1.75e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH2_domain Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SH2_domain 'cell free synthesis' . . . . . 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 $SH2_domain 1.2 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_1 save_ save_15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label $sample_1 save_ save_15N_TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_1 save_ save_13C_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CBCANH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_(H)CC(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _Sample_label $sample_1 save_ save_H(CCCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '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 . 6 SER CA C 56.539 0.400 1 2 . 6 SER HA H 4.409 0.030 1 3 . 6 SER C C 172.978 0.400 1 4 . 7 GLY N N 110.120 0.400 1 5 . 7 GLY H H 8.426 0.030 1 6 . 7 GLY CA C 43.458 0.400 1 7 . 7 GLY HA2 H 3.928 0.030 1 8 . 7 GLY HA3 H 3.928 0.030 1 9 . 7 GLY C C 172.943 0.400 1 10 . 8 GLU N N 121.235 0.400 1 11 . 8 GLU H H 8.255 0.030 1 12 . 8 GLU CA C 55.666 0.400 1 13 . 8 GLU HA H 4.054 0.030 1 14 . 8 GLU CB C 27.745 0.400 1 15 . 8 GLU HB2 H 2.022 0.030 1 16 . 8 GLU HB3 H 2.022 0.030 1 17 . 8 GLU CG C 33.456 0.400 1 18 . 8 GLU HG2 H 2.256 0.030 1 19 . 8 GLU HG3 H 2.256 0.030 1 20 . 8 GLU C C 175.915 0.400 1 21 . 9 VAL N N 117.957 0.400 1 22 . 9 VAL H H 7.875 0.030 1 23 . 9 VAL CA C 61.487 0.400 1 24 . 9 VAL HA H 3.911 0.030 1 25 . 9 VAL CB C 29.850 0.400 1 26 . 9 VAL HB H 1.991 0.030 1 27 . 9 VAL HG1 H 0.915 0.030 2 28 . 9 VAL HG2 H 0.845 0.030 2 29 . 9 VAL CG1 C 19.058 0.400 1 30 . 9 VAL CG2 C 19.275 0.400 1 31 . 9 VAL C C 173.065 0.400 1 32 . 10 GLN N N 117.075 0.400 1 33 . 10 GLN H H 7.673 0.030 1 34 . 10 GLN CA C 53.412 0.400 1 35 . 10 GLN HA H 4.062 0.030 1 36 . 10 GLN CB C 26.660 0.400 1 37 . 10 GLN HB2 H 2.056 0.030 2 38 . 10 GLN HB3 H 1.859 0.030 2 39 . 10 GLN CG C 31.697 0.400 1 40 . 10 GLN HG2 H 2.286 0.030 1 41 . 10 GLN HG3 H 2.286 0.030 1 42 . 10 GLN NE2 N 111.927 0.400 1 43 . 10 GLN HE21 H 6.771 0.030 2 44 . 10 GLN HE22 H 7.435 0.030 2 45 . 10 GLN C C 174.027 0.400 1 46 . 11 LYS N N 120.779 0.400 1 47 . 11 LYS H H 7.516 0.030 1 48 . 11 LYS CA C 52.899 0.400 1 49 . 11 LYS HA H 4.244 0.030 1 50 . 11 LYS CB C 29.150 0.400 1 51 . 11 LYS HB2 H 1.490 0.030 1 52 . 11 LYS HB3 H 1.490 0.030 1 53 . 11 LYS CG C 23.132 0.400 1 54 . 11 LYS HG2 H 1.446 0.030 2 55 . 11 LYS HG3 H 1.270 0.030 2 56 . 11 LYS CD C 27.144 0.400 1 57 . 11 LYS HD2 H 1.495 0.030 1 58 . 11 LYS HD3 H 1.495 0.030 1 59 . 11 LYS CE C 39.793 0.400 1 60 . 11 LYS HE2 H 2.824 0.030 2 61 . 11 LYS HE3 H 2.744 0.030 2 62 . 11 LYS C C 172.386 0.400 1 63 . 12 PRO CD C 48.040 0.400 1 64 . 12 PRO CA C 60.160 0.400 1 65 . 12 PRO HA H 4.190 0.030 1 66 . 12 PRO CB C 30.431 0.400 1 67 . 12 PRO HB2 H 2.249 0.030 2 68 . 12 PRO HB3 H 1.437 0.030 2 69 . 12 PRO CG C 25.258 0.400 1 70 . 12 PRO HG2 H 1.888 0.030 2 71 . 12 PRO HG3 H 1.591 0.030 2 72 . 12 PRO HD2 H 3.617 0.030 2 73 . 12 PRO HD3 H 3.346 0.030 2 74 . 12 PRO C C 174.732 0.400 1 75 . 13 LEU N N 121.979 0.400 1 76 . 13 LEU H H 8.318 0.030 1 77 . 13 LEU CA C 56.056 0.400 1 78 . 13 LEU HA H 3.322 0.030 1 79 . 13 LEU CB C 39.414 0.400 1 80 . 13 LEU HB2 H 1.293 0.030 2 81 . 13 LEU HB3 H 1.140 0.030 2 82 . 13 LEU CG C 22.352 0.400 1 83 . 13 LEU HG H 0.492 0.030 1 84 . 13 LEU HD1 H 0.200 0.030 2 85 . 13 LEU HD2 H 0.043 0.030 2 86 . 13 LEU CD1 C 23.336 0.400 1 87 . 13 LEU CD2 C 23.287 0.400 1 88 . 13 LEU C C 174.273 0.400 1 89 . 14 HIS N N 108.239 0.400 1 90 . 14 HIS H H 7.454 0.030 1 91 . 14 HIS CA C 55.644 0.400 1 92 . 14 HIS HA H 3.904 0.030 1 93 . 14 HIS CB C 27.004 0.400 1 94 . 14 HIS HB2 H 3.025 0.030 2 95 . 14 HIS HB3 H 2.874 0.030 2 96 . 14 HIS CD2 C 115.696 0.400 1 97 . 14 HIS CE1 C 136.552 0.400 1 98 . 14 HIS HD2 H 6.740 0.030 1 99 . 14 HIS HE1 H 7.691 0.030 1 100 . 14 HIS C C 173.496 0.400 1 101 . 15 GLU N N 117.075 0.400 1 102 . 15 GLU H H 7.189 0.030 1 103 . 15 GLU CA C 53.103 0.400 1 104 . 15 GLU HA H 4.188 0.030 1 105 . 15 GLU CB C 28.561 0.400 1 106 . 15 GLU HB2 H 2.072 0.030 2 107 . 15 GLU HB3 H 1.389 0.030 2 108 . 15 GLU CG C 34.227 0.400 1 109 . 15 GLU HG2 H 1.935 0.030 2 110 . 15 GLU HG3 H 1.660 0.030 2 111 . 15 GLU C C 174.114 0.400 1 112 . 16 GLN N N 118.406 0.400 1 113 . 16 GLN H H 7.250 0.030 1 114 . 16 GLN CA C 52.346 0.400 1 115 . 16 GLN HA H 3.527 0.030 1 116 . 16 GLN CB C 23.365 0.400 1 117 . 16 GLN HB2 H 0.774 0.030 2 118 . 16 GLN HB3 H -0.024 0.030 2 119 . 16 GLN CG C 30.817 0.400 1 120 . 16 GLN HG2 H 2.232 0.030 2 121 . 16 GLN HG3 H 1.389 0.030 2 122 . 16 GLN NE2 N 114.361 0.400 1 123 . 16 GLN HE21 H 6.432 0.030 2 124 . 16 GLN HE22 H 7.290 0.030 2 125 . 16 GLN C C 175.814 0.400 1 126 . 17 LEU N N 124.241 0.400 1 127 . 17 LEU H H 8.887 0.030 1 128 . 17 LEU CA C 55.487 0.400 1 129 . 17 LEU HA H 3.909 0.030 1 130 . 17 LEU CB C 39.985 0.400 1 131 . 17 LEU HB2 H 1.635 0.030 2 132 . 17 LEU HB3 H 1.420 0.030 2 133 . 17 LEU CG C 22.210 0.400 1 134 . 17 LEU HG H 0.869 0.030 1 135 . 17 LEU HD1 H 1.625 0.030 2 136 . 17 LEU HD2 H 0.812 0.030 2 137 . 17 LEU CD1 C 24.733 0.400 1 138 . 17 LEU CD2 C 23.022 0.400 1 139 . 17 LEU C C 173.755 0.400 1 140 . 18 TRP N N 107.315 0.400 1 141 . 18 TRP H H 5.900 0.030 1 142 . 18 TRP CA C 50.696 0.400 1 143 . 18 TRP HA H 4.966 0.030 1 144 . 18 TRP CB C 26.892 0.400 1 145 . 18 TRP HB2 H 3.803 0.030 2 146 . 18 TRP HB3 H 2.659 0.030 2 147 . 18 TRP CD1 C 127.583 0.400 1 148 . 18 TRP CE3 C 119.094 0.400 1 149 . 18 TRP NE1 N 131.345 0.400 1 150 . 18 TRP HD1 H 7.313 0.030 1 151 . 18 TRP HE3 H 7.476 0.030 1 152 . 18 TRP CZ3 C 118.290 0.400 1 153 . 18 TRP CZ2 C 112.281 0.400 1 154 . 18 TRP HE1 H 10.183 0.030 1 155 . 18 TRP HZ3 H 6.568 0.030 1 156 . 18 TRP CH2 C 120.448 0.400 1 157 . 18 TRP HZ2 H 7.347 0.030 1 158 . 18 TRP HH2 H 6.388 0.030 1 159 . 18 TRP C C 173.516 0.400 1 160 . 19 TYR N N 123.321 0.400 1 161 . 19 TYR H H 7.431 0.030 1 162 . 19 TYR CA C 55.276 0.400 1 163 . 19 TYR HA H 5.386 0.030 1 164 . 19 TYR CB C 37.064 0.400 1 165 . 19 TYR HB2 H 2.915 0.030 2 166 . 19 TYR HB3 H 2.385 0.030 2 167 . 19 TYR CD1 C 131.527 0.400 1 168 . 19 TYR HD1 H 6.936 0.030 1 169 . 19 TYR CE1 C 115.542 0.400 1 170 . 19 TYR HE1 H 6.727 0.030 1 171 . 19 TYR HE2 H 6.727 0.030 1 172 . 19 TYR HD2 H 6.936 0.030 1 173 . 19 TYR C C 173.384 0.400 1 174 . 20 HIS N N 125.530 0.400 1 175 . 20 HIS H H 8.857 0.030 1 176 . 20 HIS CA C 53.841 0.400 1 177 . 20 HIS HA H 4.365 0.030 1 178 . 20 HIS CB C 31.004 0.400 1 179 . 20 HIS HB2 H 3.293 0.030 2 180 . 20 HIS HB3 H 2.470 0.030 2 181 . 20 HIS CD2 C 114.957 0.400 1 182 . 20 HIS CE1 C 134.222 0.400 1 183 . 20 HIS HD2 H 7.267 0.030 1 184 . 20 HIS HE1 H 7.247 0.030 1 185 . 20 HIS C C 172.788 0.400 1 186 . 21 GLY N N 104.132 0.400 1 187 . 21 GLY H H 5.257 0.030 1 188 . 21 GLY CA C 44.288 0.400 1 189 . 21 GLY HA2 H 3.826 0.030 2 190 . 21 GLY HA3 H 3.473 0.030 2 191 . 21 GLY C C 171.851 0.400 1 192 . 22 ALA N N 129.898 0.400 1 193 . 22 ALA H H 8.728 0.030 1 194 . 22 ALA CA C 48.744 0.400 1 195 . 22 ALA HA H 5.073 0.030 1 196 . 22 ALA HB H 1.259 0.030 1 197 . 22 ALA CB C 14.807 0.400 1 198 . 22 ALA C C 174.890 0.400 1 199 . 23 ILE N N 118.339 0.400 1 200 . 23 ILE H H 7.194 0.030 1 201 . 23 ILE CA C 56.515 0.400 1 202 . 23 ILE HA H 4.543 0.030 1 203 . 23 ILE CB C 36.330 0.400 1 204 . 23 ILE HB H 1.842 0.030 1 205 . 23 ILE HG2 H 0.879 0.030 1 206 . 23 ILE CG2 C 15.647 0.400 1 207 . 23 ILE CG1 C 23.595 0.400 1 208 . 23 ILE HG12 H 1.385 0.030 2 209 . 23 ILE HG13 H 0.931 0.030 2 210 . 23 ILE HD1 H 0.688 0.030 1 211 . 23 ILE CD1 C 12.572 0.400 1 212 . 23 ILE C C 171.290 0.400 1 213 . 24 PRO CD C 48.579 0.400 1 214 . 24 PRO CA C 60.294 0.400 1 215 . 24 PRO HA H 4.344 0.030 1 216 . 24 PRO CB C 30.083 0.400 1 217 . 24 PRO HB2 H 2.368 0.030 2 218 . 24 PRO HB3 H 1.811 0.030 2 219 . 24 PRO CG C 25.768 0.400 1 220 . 24 PRO HG2 H 2.013 0.030 2 221 . 24 PRO HG3 H 1.959 0.030 2 222 . 24 PRO HD2 H 3.904 0.030 2 223 . 24 PRO HD3 H 3.586 0.030 2 224 . 24 PRO C C 175.632 0.400 1 225 . 25 ARG N N 123.352 0.400 1 226 . 25 ARG H H 8.596 0.030 1 227 . 25 ARG CA C 57.852 0.400 1 228 . 25 ARG HA H 3.479 0.030 1 229 . 25 ARG CB C 27.822 0.400 1 230 . 25 ARG HB2 H 1.668 0.030 1 231 . 25 ARG HB3 H 1.668 0.030 1 232 . 25 ARG CG C 24.997 0.400 1 233 . 25 ARG HG2 H 1.335 0.030 2 234 . 25 ARG HG3 H 1.135 0.030 2 235 . 25 ARG CD C 41.030 0.400 1 236 . 25 ARG HD2 H 2.908 0.030 1 237 . 25 ARG HD3 H 2.908 0.030 1 238 . 25 ARG C C 176.510 0.400 1 239 . 26 ALA N N 118.780 0.400 1 240 . 26 ALA H H 8.757 0.030 1 241 . 26 ALA CA C 52.491 0.400 1 242 . 26 ALA HA H 4.051 0.030 1 243 . 26 ALA HB H 1.364 0.030 1 244 . 26 ALA CB C 16.432 0.400 1 245 . 26 ALA C C 176.974 0.400 1 246 . 27 GLU N N 115.387 0.400 1 247 . 27 GLU H H 7.387 0.030 1 248 . 27 GLU CA C 55.441 0.400 1 249 . 27 GLU HA H 4.093 0.030 1 250 . 27 GLU CB C 27.437 0.400 1 251 . 27 GLU HB2 H 2.114 0.030 2 252 . 27 GLU HB3 H 1.891 0.030 2 253 . 27 GLU CG C 34.474 0.400 1 254 . 27 GLU HG2 H 2.210 0.030 1 255 . 27 GLU HG3 H 2.210 0.030 1 256 . 27 GLU C C 175.826 0.400 1 257 . 28 VAL N N 117.367 0.400 1 258 . 28 VAL H H 7.372 0.030 1 259 . 28 VAL CA C 64.180 0.400 1 260 . 28 VAL HA H 3.286 0.030 1 261 . 28 VAL CB C 28.936 0.400 1 262 . 28 VAL HB H 2.242 0.030 1 263 . 28 VAL HG1 H 0.924 0.030 2 264 . 28 VAL HG2 H 0.861 0.030 2 265 . 28 VAL CG1 C 21.364 0.400 1 266 . 28 VAL CG2 C 20.028 0.400 1 267 . 28 VAL C C 174.704 0.400 1 268 . 29 ALA N N 117.475 0.400 1 269 . 29 ALA H H 7.519 0.030 1 270 . 29 ALA CA C 52.556 0.400 1 271 . 29 ALA HA H 3.850 0.030 1 272 . 29 ALA HB H 1.425 0.030 1 273 . 29 ALA CB C 16.014 0.400 1 274 . 29 ALA C C 176.171 0.400 1 275 . 30 GLU N N 112.773 0.400 1 276 . 30 GLU H H 7.294 0.030 1 277 . 30 GLU CA C 54.809 0.400 1 278 . 30 GLU HA H 4.102 0.030 1 279 . 30 GLU CB C 27.638 0.400 1 280 . 30 GLU HB2 H 1.990 0.030 1 281 . 30 GLU HB3 H 1.990 0.030 1 282 . 30 GLU CG C 33.824 0.400 1 283 . 30 GLU HG2 H 2.218 0.030 1 284 . 30 GLU HG3 H 2.218 0.030 1 285 . 30 GLU C C 174.963 0.400 1 286 . 31 LEU N N 117.322 0.400 1 287 . 31 LEU H H 7.288 0.030 1 288 . 31 LEU CA C 53.204 0.400 1 289 . 31 LEU HA H 4.121 0.030 1 290 . 31 LEU CB C 41.650 0.400 1 291 . 31 LEU HB2 H 1.566 0.030 2 292 . 31 LEU HB3 H 1.224 0.030 2 293 . 31 LEU CG C 32.214 0.400 1 294 . 31 LEU HG H 1.624 0.030 1 295 . 31 LEU HD1 H 0.702 0.030 2 296 . 31 LEU HD2 H 0.802 0.030 2 297 . 31 LEU CD1 C 24.312 0.400 1 298 . 31 LEU CD2 C 20.304 0.400 1 299 . 31 LEU C C 173.841 0.400 1 300 . 32 LEU N N 116.349 0.400 1 301 . 32 LEU H H 6.983 0.030 1 302 . 32 LEU CA C 51.620 0.400 1 303 . 32 LEU HA H 4.343 0.030 1 304 . 32 LEU CB C 40.208 0.400 1 305 . 32 LEU HB2 H 1.778 0.030 2 306 . 32 LEU HB3 H 1.246 0.030 2 307 . 32 LEU CG C 19.622 0.400 1 308 . 32 LEU HG H 0.520 0.030 1 309 . 32 LEU HD1 H 1.840 0.030 2 310 . 32 LEU HD2 H 0.541 0.030 2 311 . 32 LEU CD1 C 23.526 0.400 1 312 . 32 LEU CD2 C 23.570 0.400 1 313 . 32 LEU C C 172.354 0.400 1 314 . 33 VAL N N 121.676 0.400 1 315 . 33 VAL H H 8.664 0.030 1 316 . 33 VAL CA C 61.650 0.400 1 317 . 33 VAL HA H 3.881 0.030 1 318 . 33 VAL CB C 32.813 0.400 1 319 . 33 VAL HB H 1.509 0.030 1 320 . 33 VAL HG1 H 0.587 0.030 2 321 . 33 VAL HG2 H 0.295 0.030 2 322 . 33 VAL CG1 C 18.209 0.400 1 323 . 33 VAL CG2 C 18.219 0.400 1 324 . 33 VAL C C 172.939 0.400 1 325 . 34 HIS N N 121.284 0.400 1 326 . 34 HIS H H 8.384 0.030 1 327 . 34 HIS CA C 51.091 0.400 1 328 . 34 HIS HA H 4.758 0.030 1 329 . 34 HIS CB C 30.647 0.400 1 330 . 34 HIS HB2 H 2.994 0.030 1 331 . 34 HIS HB3 H 2.994 0.030 1 332 . 34 HIS CD2 C 118.198 0.400 1 333 . 34 HIS CE1 C 136.102 0.400 1 334 . 34 HIS HD2 H 6.948 0.030 1 335 . 34 HIS HE1 H 7.754 0.030 1 336 . 34 HIS C C 173.065 0.400 1 337 . 35 SER N N 117.240 0.400 1 338 . 35 SER H H 8.859 0.030 1 339 . 35 SER CA C 58.116 0.400 1 340 . 35 SER HA H 3.989 0.030 1 341 . 35 SER CB C 60.191 0.400 1 342 . 35 SER HB2 H 3.605 0.030 2 343 . 35 SER HB3 H 3.509 0.030 2 344 . 35 SER C C 174.877 0.400 1 345 . 36 GLY N N 115.566 0.400 1 346 . 36 GLY H H 10.109 0.030 1 347 . 36 GLY CA C 43.257 0.400 1 348 . 36 GLY HA2 H 4.674 0.030 2 349 . 36 GLY HA3 H 4.114 0.030 2 350 . 36 GLY C C 173.532 0.400 1 351 . 37 ASP N N 127.267 0.400 1 352 . 37 ASP H H 8.819 0.030 1 353 . 37 ASP CA C 52.192 0.400 1 354 . 37 ASP HA H 5.804 0.030 1 355 . 37 ASP CB C 39.933 0.400 1 356 . 37 ASP HB2 H 2.953 0.030 2 357 . 37 ASP HB3 H 2.609 0.030 2 358 . 37 ASP C C 173.863 0.400 1 359 . 38 PHE N N 118.010 0.400 1 360 . 38 PHE H H 8.848 0.030 1 361 . 38 PHE CA C 53.347 0.400 1 362 . 38 PHE HA H 6.105 0.030 1 363 . 38 PHE CB C 43.310 0.400 1 364 . 38 PHE HB2 H 3.065 0.030 2 365 . 38 PHE HB3 H 2.678 0.030 2 366 . 38 PHE CD1 C 131.269 0.400 1 367 . 38 PHE HD1 H 7.264 0.030 1 368 . 38 PHE CE1 C 126.659 0.400 1 369 . 38 PHE HE1 H 6.483 0.030 1 370 . 38 PHE CZ C 127.901 0.400 1 371 . 38 PHE HZ H 6.037 0.030 1 372 . 38 PHE CE2 C 128.061 0.400 1 373 . 38 PHE HE2 H 6.803 0.030 1 374 . 38 PHE CD2 C 129.259 0.400 1 375 . 38 PHE HD2 H 6.481 0.030 1 376 . 38 PHE C C 168.664 0.400 1 377 . 39 LEU N N 113.136 0.400 1 378 . 39 LEU H H 9.002 0.030 1 379 . 39 LEU CA C 51.875 0.400 1 380 . 39 LEU HA H 4.871 0.030 1 381 . 39 LEU CB C 42.260 0.400 1 382 . 39 LEU HB2 H 1.708 0.030 2 383 . 39 LEU HB3 H 1.631 0.030 2 384 . 39 LEU CG C 25.144 0.400 1 385 . 39 LEU HG H 0.006 0.030 1 386 . 39 LEU HD1 H 0.597 0.030 2 387 . 39 LEU HD2 H 1.557 0.030 2 388 . 39 LEU CD1 C 22.577 0.400 1 389 . 39 LEU CD2 C 22.625 0.400 1 390 . 39 LEU C C 172.780 0.400 1 391 . 40 VAL N N 119.234 0.400 1 392 . 40 VAL H H 9.104 0.030 1 393 . 40 VAL CA C 58.689 0.400 1 394 . 40 VAL HA H 5.619 0.030 1 395 . 40 VAL CB C 32.286 0.400 1 396 . 40 VAL HB H 2.345 0.030 1 397 . 40 VAL HG1 H 0.993 0.030 2 398 . 40 VAL HG2 H 1.276 0.030 2 399 . 40 VAL CG1 C 22.051 0.400 1 400 . 40 VAL CG2 C 19.641 0.400 1 401 . 40 VAL C C 170.569 0.400 1 402 . 41 ARG N N 124.244 0.400 1 403 . 41 ARG H H 9.471 0.030 1 404 . 41 ARG CA C 51.029 0.400 1 405 . 41 ARG HA H 5.108 0.030 1 406 . 41 ARG CB C 31.423 0.400 1 407 . 41 ARG HB2 H 2.353 0.030 2 408 . 41 ARG HB3 H 1.201 0.030 2 409 . 41 ARG CG C 24.054 0.400 1 410 . 41 ARG HG2 H 1.564 0.030 2 411 . 41 ARG HG3 H 1.308 0.030 2 412 . 41 ARG CD C 41.684 0.400 1 413 . 41 ARG HD2 H 3.175 0.030 2 414 . 41 ARG HD3 H 2.465 0.030 2 415 . 41 ARG NE N 83.438 0.400 1 416 . 41 ARG HE H 7.099 0.030 1 417 . 41 ARG C C 170.846 0.400 1 418 . 42 GLU N N 121.586 0.400 1 419 . 42 GLU H H 8.084 0.030 1 420 . 42 GLU CA C 52.298 0.400 1 421 . 42 GLU HA H 4.974 0.030 1 422 . 42 GLU CB C 30.015 0.400 1 423 . 42 GLU HB2 H 2.127 0.030 2 424 . 42 GLU HB3 H 1.826 0.030 2 425 . 42 GLU CG C 34.420 0.400 1 426 . 42 GLU HG2 H 2.205 0.030 2 427 . 42 GLU HG3 H 1.947 0.030 2 428 . 42 GLU C C 174.652 0.400 1 429 . 43 SER N N 121.868 0.400 1 430 . 43 SER H H 8.701 0.030 1 431 . 43 SER CA C 55.761 0.400 1 432 . 43 SER HA H 4.239 0.030 1 433 . 43 SER CB C 61.468 0.400 1 434 . 43 SER HB2 H 3.732 0.030 1 435 . 43 SER HB3 H 3.732 0.030 1 436 . 43 SER C C 171.787 0.400 1 437 . 44 GLN N N 122.216 0.400 1 438 . 44 GLN H H 8.455 0.030 1 439 . 44 GLN CA C 55.253 0.400 1 440 . 44 GLN HA H 4.046 0.030 1 441 . 44 GLN CB C 32.030 0.400 1 442 . 44 GLN HB2 H 2.270 0.030 1 443 . 44 GLN HB3 H 2.270 0.030 1 444 . 44 GLN CG C 26.568 0.400 1 445 . 44 GLN HG2 H 1.962 0.030 1 446 . 44 GLN HG3 H 1.962 0.030 1 447 . 44 GLN NE2 N 112.089 0.400 1 448 . 44 GLN HE21 H 6.834 0.030 2 449 . 44 GLN HE22 H 7.434 0.030 2 450 . 44 GLN C C 175.049 0.400 1 451 . 45 GLY N N 111.007 0.400 1 452 . 45 GLY H H 8.664 0.030 1 453 . 45 GLY CA C 43.525 0.400 1 454 . 45 GLY HA2 H 3.902 0.030 2 455 . 45 GLY HA3 H 3.733 0.030 2 456 . 45 GLY C C 171.495 0.400 1 457 . 46 LYS N N 118.525 0.400 1 458 . 46 LYS H H 7.625 0.030 1 459 . 46 LYS CA C 53.466 0.400 1 460 . 46 LYS HA H 4.219 0.030 1 461 . 46 LYS CB C 31.711 0.400 1 462 . 46 LYS HB2 H 1.695 0.030 2 463 . 46 LYS HB3 H 1.553 0.030 2 464 . 46 LYS CG C 22.363 0.400 1 465 . 46 LYS HG2 H 1.245 0.030 2 466 . 46 LYS HG3 H 1.175 0.030 2 467 . 46 LYS CD C 26.698 0.400 1 468 . 46 LYS HD2 H 1.539 0.030 1 469 . 46 LYS HD3 H 1.539 0.030 1 470 . 46 LYS CE C 39.782 0.400 1 471 . 46 LYS HE2 H 2.862 0.030 1 472 . 46 LYS HE3 H 2.862 0.030 1 473 . 46 LYS C C 172.916 0.400 1 474 . 47 GLN N N 119.773 0.400 1 475 . 47 GLN H H 8.313 0.030 1 476 . 47 GLN CA C 53.832 0.400 1 477 . 47 GLN HA H 4.074 0.030 1 478 . 47 GLN CB C 25.113 0.400 1 479 . 47 GLN HB2 H 1.939 0.030 1 480 . 47 GLN HB3 H 1.939 0.030 1 481 . 47 GLN CG C 32.178 0.400 1 482 . 47 GLN HG2 H 2.205 0.030 1 483 . 47 GLN HG3 H 2.205 0.030 1 484 . 47 GLN NE2 N 111.970 0.400 1 485 . 47 GLN HE21 H 6.630 0.030 2 486 . 47 GLN HE22 H 7.505 0.030 2 487 . 47 GLN C C 172.069 0.400 1 488 . 48 GLU N N 121.027 0.400 1 489 . 48 GLU H H 7.339 0.030 1 490 . 48 GLU CA C 52.648 0.400 1 491 . 48 GLU HA H 4.390 0.030 1 492 . 48 GLU CB C 30.386 0.400 1 493 . 48 GLU HB2 H 1.845 0.030 2 494 . 48 GLU HB3 H 1.743 0.030 2 495 . 48 GLU CG C 34.223 0.400 1 496 . 48 GLU HG2 H 2.018 0.030 2 497 . 48 GLU HG3 H 1.972 0.030 2 498 . 48 GLU C C 171.498 0.400 1 499 . 49 TYR N N 123.167 0.400 1 500 . 49 TYR H H 9.333 0.030 1 501 . 49 TYR CA C 55.547 0.400 1 502 . 49 TYR HA H 5.267 0.030 1 503 . 49 TYR CB C 38.561 0.400 1 504 . 49 TYR HB2 H 2.844 0.030 2 505 . 49 TYR HB3 H 2.740 0.030 2 506 . 49 TYR CD1 C 130.370 0.400 1 507 . 49 TYR HD1 H 7.092 0.030 1 508 . 49 TYR CE1 C 116.219 0.400 1 509 . 49 TYR HE1 H 6.956 0.030 1 510 . 49 TYR HE2 H 6.956 0.030 1 511 . 49 TYR HD2 H 7.092 0.030 1 512 . 49 TYR C C 171.961 0.400 1 513 . 50 VAL N N 120.716 0.400 1 514 . 50 VAL H H 9.212 0.030 1 515 . 50 VAL CA C 58.599 0.400 1 516 . 50 VAL HA H 4.683 0.030 1 517 . 50 VAL CB C 33.624 0.400 1 518 . 50 VAL HB H 1.691 0.030 1 519 . 50 VAL HG1 H 0.913 0.030 2 520 . 50 VAL HG2 H 0.761 0.030 2 521 . 50 VAL CG1 C 19.394 0.400 1 522 . 50 VAL CG2 C 19.275 0.400 1 523 . 50 VAL C C 171.733 0.400 1 524 . 51 LEU N N 129.677 0.400 1 525 . 51 LEU H H 9.409 0.030 1 526 . 51 LEU CA C 51.356 0.400 1 527 . 51 LEU HA H 5.100 0.030 1 528 . 51 LEU CB C 42.326 0.400 1 529 . 51 LEU HB2 H 2.038 0.030 2 530 . 51 LEU HB3 H 1.232 0.030 2 531 . 51 LEU CG C 24.709 0.400 1 532 . 51 LEU HG H 0.443 0.030 1 533 . 51 LEU HD1 H 0.568 0.030 1 534 . 51 LEU HD2 H 0.568 0.030 1 535 . 51 LEU CD1 C 22.459 0.400 1 536 . 51 LEU CD2 C 22.449 0.400 1 537 . 51 LEU C C 172.881 0.400 1 538 . 52 SER N N 125.473 0.400 1 539 . 52 SER H H 9.211 0.030 1 540 . 52 SER CA C 56.555 0.400 1 541 . 52 SER HA H 5.772 0.030 1 542 . 52 SER CB C 63.675 0.400 1 543 . 52 SER HB2 H 3.653 0.030 2 544 . 52 SER HB3 H 3.455 0.030 2 545 . 52 SER C C 169.996 0.400 1 546 . 53 VAL N N 121.547 0.400 1 547 . 53 VAL H H 9.047 0.030 1 548 . 53 VAL CA C 56.244 0.400 1 549 . 53 VAL HA H 5.506 0.030 1 550 . 53 VAL CB C 34.161 0.400 1 551 . 53 VAL HB H 1.742 0.030 1 552 . 53 VAL HG1 H 0.740 0.030 2 553 . 53 VAL HG2 H 0.877 0.030 2 554 . 53 VAL CG1 C 19.146 0.400 1 555 . 53 VAL CG2 C 18.416 0.400 1 556 . 53 VAL C C 172.842 0.400 1 557 . 54 LEU N N 129.063 0.400 1 558 . 54 LEU H H 8.624 0.030 1 559 . 54 LEU CA C 52.224 0.400 1 560 . 54 LEU HA H 4.430 0.030 1 561 . 54 LEU CB C 39.513 0.400 1 562 . 54 LEU HB2 H 2.126 0.030 2 563 . 54 LEU HB3 H 1.192 0.030 2 564 . 54 LEU CG C 24.843 0.400 1 565 . 54 LEU HG H 1.220 0.030 1 566 . 54 LEU HD1 H 0.388 0.030 2 567 . 54 LEU HD2 H 0.447 0.030 2 568 . 54 LEU CD1 C 22.704 0.400 1 569 . 54 LEU CD2 C 20.514 0.400 1 570 . 54 LEU C C 173.451 0.400 1 571 . 55 TRP N N 128.097 0.400 1 572 . 55 TRP H H 8.525 0.030 1 573 . 55 TRP CA C 56.139 0.400 1 574 . 55 TRP HA H 4.773 0.030 1 575 . 55 TRP CB C 31.995 0.400 1 576 . 55 TRP HB2 H 3.050 0.030 2 577 . 55 TRP HB3 H 2.949 0.030 2 578 . 55 TRP CD1 C 125.415 0.400 1 579 . 55 TRP CE3 C 118.285 0.400 1 580 . 55 TRP NE1 N 129.785 0.400 1 581 . 55 TRP HD1 H 7.061 0.030 1 582 . 55 TRP HE3 H 7.906 0.030 1 583 . 55 TRP CZ3 C 119.862 0.400 1 584 . 55 TRP CZ2 C 114.100 0.400 1 585 . 55 TRP HE1 H 10.117 0.030 1 586 . 55 TRP HZ3 H 7.155 0.030 1 587 . 55 TRP CH2 C 122.241 0.400 1 588 . 55 TRP HZ2 H 7.511 0.030 1 589 . 55 TRP HH2 H 7.258 0.030 1 590 . 55 TRP C C 173.130 0.400 1 591 . 56 ASP CA C 52.846 0.400 1 592 . 56 ASP HA H 3.979 0.030 1 593 . 56 ASP CB C 37.335 0.400 1 594 . 56 ASP HB2 H 2.895 0.030 2 595 . 56 ASP HB3 H 2.236 0.030 2 596 . 56 ASP C C 173.237 0.400 1 597 . 57 GLY N N 102.109 0.400 1 598 . 57 GLY H H 8.571 0.030 1 599 . 57 GLY CA C 43.185 0.400 1 600 . 57 GLY HA2 H 4.042 0.030 2 601 . 57 GLY HA3 H 3.436 0.030 2 602 . 57 GLY C C 171.391 0.400 1 603 . 58 LEU N N 120.640 0.400 1 604 . 58 LEU H H 7.488 0.030 1 605 . 58 LEU CA C 49.713 0.400 1 606 . 58 LEU HA H 4.995 0.030 1 607 . 58 LEU CB C 43.372 0.400 1 608 . 58 LEU HB2 H 1.422 0.030 1 609 . 58 LEU HB3 H 1.422 0.030 1 610 . 58 LEU CG C 24.298 0.400 1 611 . 58 LEU HG H 1.515 0.030 1 612 . 58 LEU HD1 H 0.883 0.030 1 613 . 58 LEU HD2 H 0.883 0.030 1 614 . 58 LEU CD1 C 22.515 0.400 1 615 . 58 LEU C C 171.389 0.400 1 616 . 59 PRO CD C 48.665 0.400 1 617 . 59 PRO CA C 60.533 0.400 1 618 . 59 PRO HA H 4.283 0.030 1 619 . 59 PRO CB C 29.730 0.400 1 620 . 59 PRO HB2 H 1.725 0.030 2 621 . 59 PRO HB3 H 1.650 0.030 2 622 . 59 PRO CG C 25.454 0.400 1 623 . 59 PRO HG2 H 2.148 0.030 2 624 . 59 PRO HG3 H 1.729 0.030 2 625 . 59 PRO HD2 H 3.838 0.030 2 626 . 59 PRO HD3 H 3.566 0.030 2 627 . 59 PRO C C 172.016 0.400 1 628 . 60 ARG N N 124.058 0.400 1 629 . 60 ARG H H 9.205 0.030 1 630 . 60 ARG CA C 50.086 0.400 1 631 . 60 ARG HA H 4.267 0.030 1 632 . 60 ARG CB C 29.094 0.400 1 633 . 60 ARG HB2 H 1.885 0.030 2 634 . 60 ARG HB3 H 1.607 0.030 2 635 . 60 ARG CG C 24.954 0.400 1 636 . 60 ARG HG2 H 2.012 0.030 2 637 . 60 ARG HG3 H 1.698 0.030 2 638 . 60 ARG CD C 39.748 0.400 1 639 . 60 ARG HD2 H 3.070 0.030 2 640 . 60 ARG HD3 H 3.004 0.030 2 641 . 60 ARG C C 172.053 0.400 1 642 . 61 HIS N N 120.095 0.400 1 643 . 61 HIS H H 8.070 0.030 1 644 . 61 HIS CA C 52.585 0.400 1 645 . 61 HIS HA H 5.159 0.030 1 646 . 61 HIS CB C 30.193 0.400 1 647 . 61 HIS HB2 H 2.713 0.030 2 648 . 61 HIS HB3 H 2.511 0.030 2 649 . 61 HIS CD2 C 118.524 0.400 1 650 . 61 HIS CE1 C 135.307 0.400 1 651 . 61 HIS HD2 H 6.990 0.030 1 652 . 61 HIS HE1 H 7.267 0.030 1 653 . 61 HIS C C 172.562 0.400 1 654 . 62 PHE N N 124.184 0.400 1 655 . 62 PHE H H 9.477 0.030 1 656 . 62 PHE CA C 54.295 0.400 1 657 . 62 PHE HA H 4.602 0.030 1 658 . 62 PHE CB C 38.600 0.400 1 659 . 62 PHE HB2 H 2.801 0.030 2 660 . 62 PHE HB3 H 2.956 0.030 2 661 . 62 PHE CD1 C 130.016 0.400 1 662 . 62 PHE HD1 H 7.143 0.030 1 663 . 62 PHE CE1 C 128.829 0.400 1 664 . 62 PHE HE1 H 6.911 0.030 1 665 . 62 PHE CZ C 126.199 0.400 1 666 . 62 PHE HZ H 6.868 0.030 1 667 . 62 PHE HE2 H 6.911 0.030 1 668 . 62 PHE HD2 H 7.143 0.030 1 669 . 62 PHE C C 172.037 0.400 1 670 . 63 ILE N N 125.434 0.400 1 671 . 63 ILE H H 8.751 0.030 1 672 . 63 ILE CA C 59.858 0.400 1 673 . 63 ILE HA H 4.109 0.030 1 674 . 63 ILE CB C 35.779 0.400 1 675 . 63 ILE HB H 1.756 0.030 1 676 . 63 ILE HG2 H 0.819 0.030 1 677 . 63 ILE CG2 C 15.487 0.400 1 678 . 63 ILE CG1 C 26.233 0.400 1 679 . 63 ILE HG12 H 1.531 0.030 2 680 . 63 ILE HG13 H 1.058 0.030 2 681 . 63 ILE HD1 H 0.761 0.030 1 682 . 63 ILE CD1 C 10.592 0.400 1 683 . 63 ILE C C 173.879 0.400 1 684 . 64 ILE N N 128.998 0.400 1 685 . 64 ILE H H 8.708 0.030 1 686 . 64 ILE CA C 59.937 0.400 1 687 . 64 ILE HA H 3.987 0.030 1 688 . 64 ILE CB C 35.484 0.400 1 689 . 64 ILE HB H 1.928 0.030 1 690 . 64 ILE HG2 H 0.940 0.030 1 691 . 64 ILE CG2 C 16.426 0.400 1 692 . 64 ILE CG1 C 25.868 0.400 1 693 . 64 ILE HG12 H 1.813 0.030 2 694 . 64 ILE HG13 H 0.724 0.030 2 695 . 64 ILE HD1 H 0.754 0.030 1 696 . 64 ILE CD1 C 11.656 0.400 1 697 . 64 ILE C C 173.184 0.400 1 698 . 65 GLN N N 128.257 0.400 1 699 . 65 GLN H H 8.592 0.030 1 700 . 65 GLN CA C 53.419 0.400 1 701 . 65 GLN HA H 4.461 0.030 1 702 . 65 GLN CB C 28.070 0.400 1 703 . 65 GLN HB2 H 2.103 0.030 2 704 . 65 GLN HB3 H 2.018 0.030 2 705 . 65 GLN CG C 31.820 0.400 1 706 . 65 GLN HG2 H 2.481 0.030 2 707 . 65 GLN HG3 H 2.300 0.030 2 708 . 65 GLN NE2 N 111.985 0.400 1 709 . 65 GLN HE21 H 6.904 0.030 2 710 . 65 GLN HE22 H 7.449 0.030 2 711 . 65 GLN C C 173.065 0.400 1 712 . 66 SER N N 116.582 0.400 1 713 . 66 SER H H 8.564 0.030 1 714 . 66 SER CA C 53.748 0.400 1 715 . 66 SER HA H 4.986 0.030 1 716 . 66 SER CB C 61.995 0.400 1 717 . 66 SER HB2 H 3.649 0.030 2 718 . 66 SER HB3 H 3.560 0.030 2 719 . 66 SER C C 171.829 0.400 1 720 . 67 LEU N N 127.229 0.400 1 721 . 67 LEU H H 8.219 0.030 1 722 . 67 LEU CA C 52.609 0.400 1 723 . 67 LEU HA H 4.408 0.030 1 724 . 67 LEU CB C 42.100 0.400 1 725 . 67 LEU HB2 H 1.334 0.030 2 726 . 67 LEU HB3 H 1.432 0.030 2 727 . 67 LEU CG C 24.909 0.400 1 728 . 67 LEU HG H 1.388 0.030 1 729 . 67 LEU HD1 H 0.817 0.030 2 730 . 67 LEU HD2 H 0.763 0.030 2 731 . 67 LEU CD1 C 22.170 0.400 1 732 . 67 LEU CD2 C 22.118 0.400 1 733 . 67 LEU C C 173.982 0.400 1 734 . 68 ASP N N 124.949 0.400 1 735 . 68 ASP H H 9.103 0.030 1 736 . 68 ASP CA C 53.420 0.400 1 737 . 68 ASP HA H 4.100 0.030 1 738 . 68 ASP CB C 36.991 0.400 1 739 . 68 ASP HB2 H 2.704 0.030 2 740 . 68 ASP HB3 H 2.500 0.030 2 741 . 68 ASP C C 172.288 0.400 1 742 . 69 ASN N N 109.434 0.400 1 743 . 69 ASN H H 8.461 0.030 1 744 . 69 ASN CA C 52.407 0.400 1 745 . 69 ASN HA H 3.984 0.030 1 746 . 69 ASN CB C 35.262 0.400 1 747 . 69 ASN HB2 H 2.891 0.030 1 748 . 69 ASN HB3 H 2.891 0.030 1 749 . 69 ASN ND2 N 113.268 0.400 1 750 . 69 ASN HD21 H 6.801 0.030 2 751 . 69 ASN HD22 H 7.436 0.030 2 752 . 69 ASN C C 171.119 0.400 1 753 . 70 LEU N N 117.945 0.400 1 754 . 70 LEU H H 7.411 0.030 1 755 . 70 LEU CA C 50.909 0.400 1 756 . 70 LEU HA H 4.520 0.030 1 757 . 70 LEU CB C 42.796 0.400 1 758 . 70 LEU HB2 H 1.574 0.030 2 759 . 70 LEU HB3 H 0.886 0.030 2 760 . 70 LEU CG C 20.396 0.400 1 761 . 70 LEU HG H 0.492 0.030 1 762 . 70 LEU HD1 H 1.393 0.030 2 763 . 70 LEU HD2 H 0.627 0.030 2 764 . 70 LEU CD1 C 23.497 0.400 1 765 . 70 LEU CD2 C 23.439 0.400 1 766 . 70 LEU C C 173.274 0.400 1 767 . 71 TYR N N 119.431 0.400 1 768 . 71 TYR H H 9.157 0.030 1 769 . 71 TYR CA C 54.915 0.400 1 770 . 71 TYR HA H 5.439 0.030 1 771 . 71 TYR CB C 38.097 0.400 1 772 . 71 TYR HB2 H 2.461 0.030 2 773 . 71 TYR HB3 H 2.598 0.030 2 774 . 71 TYR CD1 C 130.678 0.400 1 775 . 71 TYR HD1 H 6.846 0.030 1 776 . 71 TYR CE1 C 115.867 0.400 1 777 . 71 TYR HE1 H 6.837 0.030 1 778 . 71 TYR HE2 H 6.837 0.030 1 779 . 71 TYR HD2 H 6.846 0.030 1 780 . 71 TYR C C 173.582 0.400 1 781 . 72 ARG N N 117.566 0.400 1 782 . 72 ARG H H 8.932 0.030 1 783 . 72 ARG CA C 52.608 0.400 1 784 . 72 ARG HA H 4.890 0.030 1 785 . 72 ARG CB C 32.644 0.400 1 786 . 72 ARG HB2 H 1.628 0.030 2 787 . 72 ARG HB3 H 1.484 0.030 2 788 . 72 ARG CG C 23.042 0.400 1 789 . 72 ARG HG2 H 1.286 0.030 1 790 . 72 ARG HG3 H 1.286 0.030 1 791 . 72 ARG CD C 41.743 0.400 1 792 . 72 ARG HD2 H 2.995 0.030 2 793 . 72 ARG HD3 H 2.895 0.030 2 794 . 72 ARG NE N 83.242 0.400 1 795 . 72 ARG HE H 6.815 0.030 1 796 . 72 ARG C C 171.549 0.400 1 797 . 73 LEU N N 120.962 0.400 1 798 . 73 LEU H H 9.032 0.030 1 799 . 73 LEU CA C 53.660 0.400 1 800 . 73 LEU HA H 4.764 0.030 1 801 . 73 LEU CB C 39.191 0.400 1 802 . 73 LEU HB2 H 1.668 0.030 2 803 . 73 LEU HB3 H 1.521 0.030 2 804 . 73 LEU CG C 24.708 0.400 1 805 . 73 LEU HG H 0.656 0.030 1 806 . 73 LEU HD1 H 0.796 0.030 1 807 . 73 LEU HD2 H 0.796 0.030 1 808 . 73 LEU CD1 C 22.925 0.400 1 809 . 73 LEU C C 173.841 0.400 1 810 . 74 GLU N N 117.494 0.400 1 811 . 74 GLU H H 8.075 0.030 1 812 . 74 GLU CA C 53.690 0.400 1 813 . 74 GLU HA H 4.402 0.030 1 814 . 74 GLU CB C 29.356 0.400 1 815 . 74 GLU HB2 H 2.154 0.030 2 816 . 74 GLU HB3 H 1.972 0.030 2 817 . 74 GLU CG C 34.428 0.400 1 818 . 74 GLU HG2 H 2.209 0.030 1 819 . 74 GLU HG3 H 2.209 0.030 1 820 . 74 GLU C C 173.065 0.400 1 821 . 75 GLY N N 111.794 0.400 1 822 . 75 GLY H H 8.365 0.030 1 823 . 75 GLY CA C 42.948 0.400 1 824 . 75 GLY HA2 H 4.057 0.030 2 825 . 75 GLY HA3 H 3.825 0.030 2 826 . 75 GLY C C 171.378 0.400 1 827 . 76 GLU N N 125.020 0.400 1 828 . 76 GLU H H 8.571 0.030 1 829 . 76 GLU CA C 54.587 0.400 1 830 . 76 GLU HA H 3.896 0.030 1 831 . 76 GLU CB C 28.053 0.400 1 832 . 76 GLU HB2 H 1.653 0.030 1 833 . 76 GLU HB3 H 1.653 0.030 1 834 . 76 GLU CG C 33.791 0.400 1 835 . 76 GLU HG2 H 2.023 0.030 2 836 . 76 GLU HG3 H 1.973 0.030 2 837 . 76 GLU C C 172.978 0.400 1 838 . 77 GLY N N 105.669 0.400 1 839 . 77 GLY H H 8.064 0.030 1 840 . 77 GLY CA C 42.077 0.400 1 841 . 77 GLY HA2 H 4.825 0.030 2 842 . 77 GLY HA3 H 3.089 0.030 2 843 . 77 GLY C C 170.585 0.400 1 844 . 78 PHE N N 117.754 0.400 1 845 . 78 PHE H H 9.089 0.030 1 846 . 78 PHE CA C 53.632 0.400 1 847 . 78 PHE HA H 4.891 0.030 1 848 . 78 PHE CB C 41.280 0.400 1 849 . 78 PHE HB2 H 3.027 0.030 2 850 . 78 PHE HB3 H 2.741 0.030 2 851 . 78 PHE CD1 C 129.135 0.400 1 852 . 78 PHE HD1 H 7.173 0.030 1 853 . 78 PHE CE1 C 129.175 0.400 1 854 . 78 PHE HE1 H 6.909 0.030 1 855 . 78 PHE CZ C 127.439 0.400 1 856 . 78 PHE HZ H 7.815 0.030 1 857 . 78 PHE HE2 H 6.909 0.030 1 858 . 78 PHE HD2 H 7.173 0.030 1 859 . 78 PHE C C 173.361 0.400 1 860 . 79 PRO CD C 48.733 0.400 1 861 . 79 PRO CA C 62.155 0.400 1 862 . 79 PRO HA H 4.753 0.030 1 863 . 79 PRO CB C 29.927 0.400 1 864 . 79 PRO HB2 H 2.434 0.030 2 865 . 79 PRO HB3 H 2.132 0.030 2 866 . 79 PRO CG C 25.042 0.400 1 867 . 79 PRO HG2 H 2.074 0.030 1 868 . 79 PRO HG3 H 2.074 0.030 1 869 . 79 PRO HD2 H 3.925 0.030 2 870 . 79 PRO HD3 H 3.873 0.030 2 871 . 79 PRO C C 172.720 0.400 1 872 . 80 SER N N 110.087 0.400 1 873 . 80 SER H H 7.300 0.030 1 874 . 80 SER CA C 53.769 0.400 1 875 . 80 SER HA H 4.807 0.030 1 876 . 80 SER CB C 64.536 0.400 1 877 . 80 SER HB2 H 4.056 0.030 2 878 . 80 SER HB3 H 3.911 0.030 2 879 . 80 SER C C 170.679 0.400 1 880 . 81 ILE N N 121.093 0.400 1 881 . 81 ILE H H 9.298 0.030 1 882 . 81 ILE CA C 64.078 0.400 1 883 . 81 ILE HA H 3.628 0.030 1 884 . 81 ILE CB C 32.676 0.400 1 885 . 81 ILE HB H 1.627 0.030 1 886 . 81 ILE HG2 H 0.738 0.030 1 887 . 81 ILE CG2 C 15.718 0.400 1 888 . 81 ILE CG1 C 28.355 0.400 1 889 . 81 ILE HG12 H 0.432 0.030 2 890 . 81 ILE HG13 H 0.159 0.030 2 891 . 81 ILE HD1 H 0.233 0.030 1 892 . 81 ILE CD1 C 11.386 0.400 1 893 . 81 ILE C C 172.960 0.400 1 894 . 82 PRO CD C 47.227 0.400 1 895 . 82 PRO CA C 64.514 0.400 1 896 . 82 PRO HA H 4.398 0.030 1 897 . 82 PRO CB C 29.458 0.400 1 898 . 82 PRO HB2 H 2.440 0.030 2 899 . 82 PRO HB3 H 2.020 0.030 2 900 . 82 PRO CG C 26.850 0.400 1 901 . 82 PRO HG2 H 2.320 0.030 2 902 . 82 PRO HG3 H 1.638 0.030 2 903 . 82 PRO HD2 H 3.728 0.030 2 904 . 82 PRO HD3 H 3.559 0.030 2 905 . 82 PRO C C 175.912 0.400 1 906 . 83 LEU N N 116.397 0.400 1 907 . 83 LEU H H 7.460 0.030 1 908 . 83 LEU CA C 55.948 0.400 1 909 . 83 LEU HA H 3.917 0.030 1 910 . 83 LEU CB C 39.871 0.400 1 911 . 83 LEU HB2 H 1.849 0.030 2 912 . 83 LEU HB3 H 1.426 0.030 2 913 . 83 LEU CG C 23.861 0.400 1 914 . 83 LEU HG H 1.035 0.030 1 915 . 83 LEU HD1 H 0.892 0.030 2 916 . 83 LEU HD2 H 1.447 0.030 2 917 . 83 LEU CD1 C 20.988 0.400 1 918 . 83 LEU CD2 C 25.655 0.400 1 919 . 83 LEU C C 176.238 0.400 1 920 . 84 LEU N N 122.718 0.400 1 921 . 84 LEU H H 7.143 0.030 1 922 . 84 LEU CA C 55.822 0.400 1 923 . 84 LEU HA H 3.138 0.030 1 924 . 84 LEU CB C 39.369 0.400 1 925 . 84 LEU HB2 H 2.060 0.030 2 926 . 84 LEU HB3 H 1.329 0.030 2 927 . 84 LEU CG C 24.068 0.400 1 928 . 84 LEU HG H 0.645 0.030 1 929 . 84 LEU HD1 H 0.996 0.030 2 930 . 84 LEU HD2 H 1.190 0.030 2 931 . 84 LEU CD1 C 21.192 0.400 1 932 . 84 LEU CD2 C 25.373 0.400 1 933 . 84 LEU C C 174.663 0.400 1 934 . 85 ILE N N 117.632 0.400 1 935 . 85 ILE H H 8.113 0.030 1 936 . 85 ILE CA C 59.403 0.400 1 937 . 85 ILE HA H 3.010 0.030 1 938 . 85 ILE CB C 32.533 0.400 1 939 . 85 ILE HB H 1.529 0.030 1 940 . 85 ILE HG2 H -0.154 0.030 1 941 . 85 ILE CG2 C 14.857 0.400 1 942 . 85 ILE CG1 C 24.505 0.400 1 943 . 85 ILE HG12 H 1.067 0.030 1 944 . 85 ILE HG13 H 1.067 0.030 1 945 . 85 ILE HD1 H -0.068 0.030 1 946 . 85 ILE CD1 C 6.637 0.400 1 947 . 85 ILE C C 174.790 0.400 1 948 . 86 ASP N N 117.377 0.400 1 949 . 86 ASP H H 7.981 0.030 1 950 . 86 ASP CA C 55.397 0.400 1 951 . 86 ASP HA H 4.248 0.030 1 952 . 86 ASP CB C 40.204 0.400 1 953 . 86 ASP HB2 H 2.692 0.030 2 954 . 86 ASP HB3 H 2.431 0.030 2 955 . 86 ASP C C 176.506 0.400 1 956 . 87 HIS N N 119.434 0.400 1 957 . 87 HIS H H 7.572 0.030 1 958 . 87 HIS CA C 57.849 0.400 1 959 . 87 HIS HA H 4.086 0.030 1 960 . 87 HIS CB C 28.086 0.400 1 961 . 87 HIS HB2 H 2.623 0.030 2 962 . 87 HIS HB3 H 2.754 0.030 2 963 . 87 HIS CD2 C 117.906 0.400 1 964 . 87 HIS CE1 C 136.593 0.400 1 965 . 87 HIS HD2 H 6.527 0.030 1 966 . 87 HIS HE1 H 7.815 0.030 1 967 . 87 HIS C C 176.014 0.400 1 968 . 88 LEU N N 121.544 0.400 1 969 . 88 LEU H H 8.012 0.030 1 970 . 88 LEU CA C 56.048 0.400 1 971 . 88 LEU HA H 3.457 0.030 1 972 . 88 LEU CB C 39.152 0.400 1 973 . 88 LEU HB2 H 1.499 0.030 2 974 . 88 LEU HB3 H 1.131 0.030 2 975 . 88 LEU CG C 19.292 0.400 1 976 . 88 LEU HG H 0.635 0.030 1 977 . 88 LEU HD1 H 0.379 0.030 2 978 . 88 LEU HD2 H 1.703 0.030 2 979 . 88 LEU CD1 C 23.421 0.400 1 980 . 88 LEU CD2 C 24.065 0.400 1 981 . 88 LEU C C 178.049 0.400 1 982 . 89 LEU N N 120.586 0.400 1 983 . 89 LEU H H 8.584 0.030 1 984 . 89 LEU CA C 55.510 0.400 1 985 . 89 LEU HA H 3.749 0.030 1 986 . 89 LEU CB C 40.553 0.400 1 987 . 89 LEU HB2 H 1.579 0.030 2 988 . 89 LEU HB3 H 1.320 0.030 2 989 . 89 LEU CG C 24.541 0.400 1 990 . 89 LEU HG H 1.320 0.030 1 991 . 89 LEU HD1 H 0.753 0.030 2 992 . 89 LEU HD2 H 0.693 0.030 2 993 . 89 LEU CD1 C 22.387 0.400 1 994 . 89 LEU CD2 C 22.040 0.400 1 995 . 89 LEU C C 177.206 0.400 1 996 . 90 SER N N 113.956 0.400 1 997 . 90 SER H H 8.351 0.030 1 998 . 90 SER CA C 59.381 0.400 1 999 . 90 SER HA H 4.077 0.030 1 1000 . 90 SER CB C 60.930 0.400 1 1001 . 90 SER HB2 H 3.857 0.030 1 1002 . 90 SER HB3 H 3.857 0.030 1 1003 . 90 SER C C 174.445 0.400 1 1004 . 91 THR N N 108.774 0.400 1 1005 . 91 THR H H 7.662 0.030 1 1006 . 91 THR CA C 60.681 0.400 1 1007 . 91 THR HA H 4.110 0.030 1 1008 . 91 THR CB C 68.429 0.400 1 1009 . 91 THR HB H 4.021 0.030 1 1010 . 91 THR HG2 H 0.946 0.030 1 1011 . 91 THR CG2 C 18.813 0.400 1 1012 . 91 THR C C 173.496 0.400 1 1013 . 92 GLN N N 114.805 0.400 1 1014 . 92 GLN H H 7.394 0.030 1 1015 . 92 GLN CA C 54.592 0.400 1 1016 . 92 GLN HA H 3.704 0.030 1 1017 . 92 GLN CB C 24.179 0.400 1 1018 . 92 GLN HB2 H 2.192 0.030 2 1019 . 92 GLN HB3 H 2.088 0.030 2 1020 . 92 GLN CG C 32.210 0.400 1 1021 . 92 GLN HG2 H 2.150 0.030 1 1022 . 92 GLN HG3 H 2.150 0.030 1 1023 . 92 GLN NE2 N 113.729 0.400 1 1024 . 92 GLN HE21 H 7.222 0.030 2 1025 . 92 GLN HE22 H 7.772 0.030 2 1026 . 92 GLN C C 171.339 0.400 1 1027 . 93 GLN N N 116.806 0.400 1 1028 . 93 GLN H H 6.971 0.030 1 1029 . 93 GLN CA C 51.159 0.400 1 1030 . 93 GLN HA H 4.239 0.030 1 1031 . 93 GLN CB C 27.452 0.400 1 1032 . 93 GLN HB2 H 1.687 0.030 1 1033 . 93 GLN HB3 H 1.687 0.030 1 1034 . 93 GLN CG C 31.309 0.400 1 1035 . 93 GLN HG2 H 2.208 0.030 2 1036 . 93 GLN HG3 H 2.148 0.030 2 1037 . 93 GLN NE2 N 111.649 0.400 1 1038 . 93 GLN HE21 H 6.941 0.030 2 1039 . 93 GLN HE22 H 7.290 0.030 2 1040 . 93 GLN C C 170.821 0.400 1 1041 . 94 PRO CD C 47.650 0.400 1 1042 . 94 PRO CA C 59.134 0.400 1 1043 . 94 PRO HA H 4.293 0.030 1 1044 . 94 PRO CB C 29.545 0.400 1 1045 . 94 PRO HB2 H 1.551 0.030 2 1046 . 94 PRO HB3 H 1.464 0.030 2 1047 . 94 PRO CG C 25.227 0.400 1 1048 . 94 PRO HG2 H 1.825 0.030 2 1049 . 94 PRO HG3 H 1.666 0.030 2 1050 . 94 PRO HD2 H 3.663 0.030 2 1051 . 94 PRO HD3 H 3.383 0.030 2 1052 . 94 PRO C C 176.088 0.400 1 1053 . 95 LEU N N 123.230 0.400 1 1054 . 95 LEU H H 8.848 0.030 1 1055 . 95 LEU CA C 56.076 0.400 1 1056 . 95 LEU HA H 3.298 0.030 1 1057 . 95 LEU CB C 39.557 0.400 1 1058 . 95 LEU HB2 H 0.633 0.030 2 1059 . 95 LEU HB3 H 0.547 0.030 2 1060 . 95 LEU CG C 25.429 0.400 1 1061 . 95 LEU HG H 1.031 0.030 1 1062 . 95 LEU HD1 H 0.014 0.030 2 1063 . 95 LEU HD2 H -0.028 0.030 2 1064 . 95 LEU CD1 C 22.554 0.400 1 1065 . 95 LEU CD2 C 22.610 0.400 1 1066 . 95 LEU C C 175.466 0.400 1 1067 . 96 THR N N 98.303 0.400 1 1068 . 96 THR H H 6.474 0.030 1 1069 . 96 THR CA C 55.838 0.400 1 1070 . 96 THR HA H 4.298 0.030 1 1071 . 96 THR CB C 70.302 0.400 1 1072 . 96 THR HB H 4.457 0.030 1 1073 . 96 THR HG2 H 1.075 0.030 1 1074 . 96 THR CG2 C 20.137 0.400 1 1075 . 96 THR C C 172.145 0.400 1 1076 . 97 LYS N N 124.373 0.400 1 1077 . 97 LYS H H 9.408 0.030 1 1078 . 97 LYS CA C 57.004 0.400 1 1079 . 97 LYS HA H 3.813 0.030 1 1080 . 97 LYS CB C 29.748 0.400 1 1081 . 97 LYS HB2 H 1.767 0.030 1 1082 . 97 LYS HB3 H 1.767 0.030 1 1083 . 97 LYS CG C 26.707 0.400 1 1084 . 97 LYS HG2 H 1.606 0.030 1 1085 . 97 LYS HG3 H 1.606 0.030 1 1086 . 97 LYS CD C 22.845 0.400 1 1087 . 97 LYS HD2 H 1.447 0.030 2 1088 . 97 LYS HD3 H 1.354 0.030 2 1089 . 97 LYS CE C 39.701 0.400 1 1090 . 97 LYS HE2 H 2.915 0.030 1 1091 . 97 LYS HE3 H 2.915 0.030 1 1092 . 97 LYS C C 177.034 0.400 1 1093 . 98 LYS N N 115.642 0.400 1 1094 . 98 LYS H H 8.530 0.030 1 1095 . 98 LYS CA C 55.788 0.400 1 1096 . 98 LYS HA H 4.007 0.030 1 1097 . 98 LYS CB C 30.590 0.400 1 1098 . 98 LYS HB2 H 1.712 0.030 1 1099 . 98 LYS HB3 H 1.712 0.030 1 1100 . 98 LYS CG C 26.763 0.400 1 1101 . 98 LYS HG2 H 1.622 0.030 1 1102 . 98 LYS HG3 H 1.622 0.030 1 1103 . 98 LYS CD C 22.819 0.400 1 1104 . 98 LYS HD2 H 1.368 0.030 1 1105 . 98 LYS HD3 H 1.368 0.030 1 1106 . 98 LYS CE C 39.736 0.400 1 1107 . 98 LYS HE2 H 2.929 0.030 1 1108 . 98 LYS HE3 H 2.929 0.030 1 1109 . 98 LYS C C 175.481 0.400 1 1110 . 99 SER N N 112.361 0.400 1 1111 . 99 SER H H 7.608 0.030 1 1112 . 99 SER CA C 57.857 0.400 1 1113 . 99 SER HA H 4.234 0.030 1 1114 . 99 SER CB C 61.565 0.400 1 1115 . 99 SER HB2 H 3.798 0.030 1 1116 . 99 SER HB3 H 3.798 0.030 1 1117 . 99 SER HG H 5.100 0.030 1 1118 . 99 SER C C 173.669 0.400 1 1119 . 100 GLY N N 109.595 0.400 1 1120 . 100 GLY H H 7.653 0.030 1 1121 . 100 GLY CA C 43.820 0.400 1 1122 . 100 GLY HA2 H 3.883 0.030 2 1123 . 100 GLY HA3 H 3.543 0.030 2 1124 . 100 GLY C C 169.570 0.400 1 1125 . 101 VAL N N 118.117 0.400 1 1126 . 101 VAL H H 6.552 0.030 1 1127 . 101 VAL CA C 60.695 0.400 1 1128 . 101 VAL HA H 0.972 0.030 1 1129 . 101 VAL CB C 28.929 0.400 1 1130 . 101 VAL HB H 1.092 0.030 1 1131 . 101 VAL HG1 H 0.288 0.030 2 1132 . 101 VAL HG2 H 0.257 0.030 2 1133 . 101 VAL CG1 C 19.121 0.400 1 1134 . 101 VAL CG2 C 20.153 0.400 1 1135 . 101 VAL C C 170.538 0.400 1 1136 . 102 VAL CA C 57.934 0.400 1 1137 . 102 VAL HA H 3.691 0.030 1 1138 . 102 VAL CB C 33.282 0.400 1 1139 . 102 VAL HB H 1.549 0.030 1 1140 . 102 VAL HG1 H 0.478 0.030 2 1141 . 102 VAL HG2 H 0.482 0.030 2 1142 . 102 VAL CG1 C 18.418 0.400 1 1143 . 102 VAL CG2 C 18.504 0.400 1 1144 . 102 VAL C C 172.191 0.400 1 1145 . 103 LEU N N 119.973 0.400 1 1146 . 103 LEU H H 8.184 0.030 1 1147 . 103 LEU CA C 52.448 0.400 1 1148 . 103 LEU HA H 3.901 0.030 1 1149 . 103 LEU CB C 39.152 0.400 1 1150 . 103 LEU HB2 H 1.043 0.030 2 1151 . 103 LEU HB3 H 0.824 0.030 2 1152 . 103 LEU CG C 20.236 0.400 1 1153 . 103 LEU HG H 0.096 0.030 1 1154 . 103 LEU HD1 H 1.313 0.030 2 1155 . 103 LEU HD2 H -0.447 0.030 2 1156 . 103 LEU CD1 C 22.550 0.400 1 1157 . 103 LEU CD2 C 22.472 0.400 1 1158 . 103 LEU C C 173.841 0.400 1 1159 . 104 HIS N N 116.023 0.400 1 1160 . 104 HIS H H 9.393 0.030 1 1161 . 104 HIS CA C 54.273 0.400 1 1162 . 104 HIS HA H 4.968 0.030 1 1163 . 104 HIS CB C 30.982 0.400 1 1164 . 104 HIS HB2 H 3.309 0.030 2 1165 . 104 HIS HB3 H 3.181 0.030 2 1166 . 104 HIS CD2 C 119.063 0.400 1 1167 . 104 HIS CE1 C 135.730 0.400 1 1168 . 104 HIS HD2 H 7.147 0.030 1 1169 . 104 HIS HE1 H 8.002 0.030 1 1170 . 104 HIS C C 172.542 0.400 1 1171 . 105 ARG N N 119.886 0.400 1 1172 . 105 ARG H H 7.798 0.030 1 1173 . 105 ARG CA C 54.335 0.400 1 1174 . 105 ARG HA H 4.433 0.030 1 1175 . 105 ARG CB C 32.043 0.400 1 1176 . 105 ARG HB2 H 2.381 0.030 2 1177 . 105 ARG HB3 H 1.526 0.030 2 1178 . 105 ARG CG C 25.910 0.400 1 1179 . 105 ARG HG2 H 1.587 0.030 2 1180 . 105 ARG HG3 H 1.212 0.030 2 1181 . 105 ARG CD C 41.417 0.400 1 1182 . 105 ARG HD2 H 3.369 0.030 2 1183 . 105 ARG HD3 H 2.993 0.030 2 1184 . 105 ARG NE N 86.075 0.400 1 1185 . 105 ARG HE H 8.130 0.030 1 1186 . 105 ARG C C 170.100 0.400 1 1187 . 106 ALA N N 130.191 0.400 1 1188 . 106 ALA H H 8.503 0.030 1 1189 . 106 ALA CA C 48.249 0.400 1 1190 . 106 ALA HA H 2.782 0.030 1 1191 . 106 ALA HB H 1.070 0.030 1 1192 . 106 ALA CB C 17.948 0.400 1 1193 . 106 ALA C C 174.401 0.400 1 1194 . 107 VAL N N 126.579 0.400 1 1195 . 107 VAL H H 8.419 0.030 1 1196 . 107 VAL CA C 58.299 0.400 1 1197 . 107 VAL HA H 4.218 0.030 1 1198 . 107 VAL CB C 30.075 0.400 1 1199 . 107 VAL HB H 1.783 0.030 1 1200 . 107 VAL HG1 H 0.918 0.030 2 1201 . 107 VAL HG2 H 0.954 0.030 2 1202 . 107 VAL CG1 C 20.201 0.400 1 1203 . 107 VAL CG2 C 18.504 0.400 1 1204 . 107 VAL C C 172.259 0.400 1 1205 . 108 PRO CD C 48.747 0.400 1 1206 . 108 PRO CA C 59.840 0.400 1 1207 . 108 PRO HA H 4.536 0.030 1 1208 . 108 PRO CB C 30.537 0.400 1 1209 . 108 PRO HB2 H 2.115 0.030 2 1210 . 108 PRO HB3 H 1.945 0.030 2 1211 . 108 PRO CG C 24.763 0.400 1 1212 . 108 PRO HG2 H 2.010 0.030 2 1213 . 108 PRO HG3 H 1.913 0.030 2 1214 . 108 PRO HD2 H 3.986 0.030 2 1215 . 108 PRO HD3 H 3.727 0.030 2 1216 . 108 PRO C C 174.532 0.400 1 1217 . 109 SER N N 115.134 0.400 1 1218 . 109 SER H H 8.260 0.030 1 1219 . 109 SER CA C 55.439 0.400 1 1220 . 109 SER HA H 3.600 0.030 1 1221 . 109 SER CB C 61.482 0.400 1 1222 . 109 SER HB2 H 3.282 0.030 2 1223 . 109 SER HB3 H 2.716 0.030 2 1224 . 109 SER C C 172.547 0.400 1 1225 . 110 GLY N N 110.043 0.400 1 1226 . 110 GLY H H 8.115 0.030 1 1227 . 110 GLY CA C 42.418 0.400 1 1228 . 110 GLY HA2 H 4.065 0.030 2 1229 . 110 GLY HA3 H 3.944 0.030 2 1230 . 110 GLY C C 169.354 0.400 1 1231 . 111 PRO CD C 47.483 0.400 1 1232 . 111 PRO CA C 60.815 0.400 1 1233 . 111 PRO HA H 4.399 0.030 1 1234 . 111 PRO CB C 29.892 0.400 1 1235 . 111 PRO HB2 H 2.201 0.030 2 1236 . 111 PRO HB3 H 1.880 0.030 2 1237 . 111 PRO CG C 24.832 0.400 1 1238 . 111 PRO HG2 H 1.921 0.030 1 1239 . 111 PRO HG3 H 1.921 0.030 1 1240 . 111 PRO HD2 H 3.532 0.030 1 1241 . 111 PRO HD3 H 3.532 0.030 1 1242 . 111 PRO C C 175.049 0.400 1 1243 . 112 SER N N 116.076 0.400 1 1244 . 112 SER H H 8.411 0.030 1 1245 . 112 SER CA C 56.052 0.400 1 1246 . 112 SER HA H 4.416 0.030 1 1247 . 112 SER CB C 61.605 0.400 1 1248 . 112 SER HB2 H 3.830 0.030 1 1249 . 112 SER HB3 H 3.830 0.030 1 1250 . 112 SER C C 172.468 0.400 1 1251 . 113 SER N N 117.696 0.400 1 1252 . 113 SER H H 8.300 0.030 1 1253 . 113 SER CA C 56.077 0.400 1 1254 . 113 SER HA H 4.422 0.030 1 1255 . 113 SER CB C 61.839 0.400 1 1256 . 113 SER HB2 H 3.814 0.030 1 1257 . 113 SER HB3 H 3.814 0.030 1 1258 . 113 SER C C 171.598 0.400 1 1259 . 114 GLY N N 116.477 0.400 1 1260 . 114 GLY H H 7.972 0.030 1 1261 . 114 GLY CA C 43.843 0.400 1 1262 . 114 GLY HA2 H 3.723 0.030 2 1263 . 114 GLY HA3 H 3.684 0.030 2 1264 . 114 GLY C C 176.689 0.400 1 stop_ save_