data_6015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific assignment of C1 domain of human cardiac myosin binding protein C ; _BMRB_accession_number 6015 _BMRB_flat_file_name bmr6015.str _Entry_type original _Submission_date 2003-11-20 _Accession_date 2003-11-20 _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 Ababou Abdessamad . . 2 Pfuhl Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "13C chemical shifts" 416 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-07-06 original author . stop_ _Original_release_date 2004-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence specific assignment of domain C1 of the N-terminal myosin-binding site of human cardiac myosin binding protein C (MyBP-C) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15213454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ababou Abdessamad . . 2 Zhou Lihong . . 3 Gautel Mathias . . 4 Pfuhl Mark . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 431 _Page_last 432 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_cC1 _Saveframe_category molecular_system _Mol_system_name 'cC1 domain' _Abbreviation_common cC1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cC1 monomer' $cC1_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'muscle assembly and regulation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cC1_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cC1 domain' _Abbreviation_common cC1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MHHHHHHSSMDDPIGLFVMR PQDGEVTVGGSITFSARVAG ASLLKPPVVKWFKGKWVDLS SKVGQHLQLHDSYDRASKVY LFELHITDAQPAFTGGYRCE VSTKDKFDCSNFNLTVHEAM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -10 MET 2 -9 HIS 3 -8 HIS 4 -7 HIS 5 -6 HIS 6 -5 HIS 7 -4 HIS 8 -3 SER 9 -2 SER 10 -1 MET 11 1 ASP 12 2 ASP 13 3 PRO 14 4 ILE 15 5 GLY 16 6 LEU 17 7 PHE 18 8 VAL 19 9 MET 20 10 ARG 21 11 PRO 22 12 GLN 23 13 ASP 24 14 GLY 25 15 GLU 26 16 VAL 27 17 THR 28 18 VAL 29 19 GLY 30 20 GLY 31 21 SER 32 22 ILE 33 23 THR 34 24 PHE 35 25 SER 36 26 ALA 37 27 ARG 38 28 VAL 39 29 ALA 40 30 GLY 41 31 ALA 42 32 SER 43 33 LEU 44 34 LEU 45 35 LYS 46 36 PRO 47 37 PRO 48 38 VAL 49 39 VAL 50 40 LYS 51 41 TRP 52 42 PHE 53 43 LYS 54 44 GLY 55 45 LYS 56 46 TRP 57 47 VAL 58 48 ASP 59 49 LEU 60 50 SER 61 51 SER 62 52 LYS 63 53 VAL 64 54 GLY 65 55 GLN 66 56 HIS 67 57 LEU 68 58 GLN 69 59 LEU 70 60 HIS 71 61 ASP 72 62 SER 73 63 TYR 74 64 ASP 75 65 ARG 76 66 ALA 77 67 SER 78 68 LYS 79 69 VAL 80 70 TYR 81 71 LEU 82 72 PHE 83 73 GLU 84 74 LEU 85 75 HIS 86 76 ILE 87 77 THR 88 78 ASP 89 79 ALA 90 80 GLN 91 81 PRO 92 82 ALA 93 83 PHE 94 84 THR 95 85 GLY 96 86 GLY 97 87 TYR 98 88 ARG 99 89 CYS 100 90 GLU 101 91 VAL 102 92 SER 103 93 THR 104 94 LYS 105 95 ASP 106 96 LYS 107 97 PHE 108 98 ASP 109 99 CYS 110 100 SER 111 101 ASN 112 102 PHE 113 103 ASN 114 104 LEU 115 105 THR 116 106 VAL 117 107 HIS 118 108 GLU 119 109 ALA 120 110 MET 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 2AVG "Nmr Structure Of Cc1 Domain From Human Cardiac Myosin Binding Protein C" 100.00 120 100.00 100.00 2.21e-83 PDB 2V6H "Crystal Structure Of The C1 Domain Of Cardiac Myosin Binding Protein-C" 90.00 108 99.07 99.07 5.04e-73 PDB 3CX2 "Crystal Structure Of The C1 Domain Of Cardiac Isoform Of Myosin Binding Protein-C At 1.3a" 90.00 108 99.07 99.07 5.04e-73 DBJ BAF84258 "unnamed protein product [Homo sapiens]" 91.67 1274 100.00 100.00 5.80e-71 DBJ BAG60177 "unnamed protein product [Homo sapiens]" 91.67 808 99.09 99.09 1.30e-70 EMBL CAA58882 "cardiac myosin-binding protein C [Homo sapiens]" 91.67 1274 98.18 99.09 2.07e-69 EMBL CAA71216 "myosin binding protein C gene [Homo sapiens]" 91.67 1274 98.18 99.09 2.16e-69 GB AAC04620 "cardiac myosin binding protein-C [Homo sapiens]" 91.67 1274 99.09 99.09 4.96e-70 GB AAI36544 "Myosin binding protein C, cardiac [Homo sapiens]" 91.67 1274 99.09 99.09 4.96e-70 GB AAI36547 "Myosin binding protein C, cardiac [Homo sapiens]" 91.67 1274 99.09 99.09 4.96e-70 GB AAI42686 "Myosin binding protein C, cardiac [Homo sapiens]" 91.67 1274 99.09 99.09 4.96e-70 GB AAI51212 "Myosin binding protein C, cardiac [Homo sapiens]" 91.67 1274 99.09 99.09 4.96e-70 REF NP_000247 "myosin-binding protein C, cardiac-type [Homo sapiens]" 91.67 1274 99.09 99.09 4.96e-70 REF XP_002808117 "PREDICTED: LOW QUALITY PROTEIN: myosin-binding protein C, cardiac-type-like [Macaca mulatta]" 91.67 1281 99.09 100.00 2.61e-70 REF XP_002821860 "PREDICTED: myosin-binding protein C, cardiac-type isoform X2 [Pongo abelii]" 91.67 1274 100.00 100.00 6.60e-71 REF XP_003278987 "PREDICTED: myosin-binding protein C, cardiac-type [Nomascus leucogenys]" 91.67 881 98.18 98.18 1.03e-69 REF XP_003815230 "PREDICTED: myosin-binding protein C, cardiac-type [Pan paniscus]" 91.67 1274 98.18 98.18 1.12e-69 SP Q14896 "RecName: Full=Myosin-binding protein C, cardiac-type; Short=Cardiac MyBP-C; AltName: Full=C-protein, cardiac muscle isoform [Ho" 91.67 1274 99.09 99.09 4.96e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Tissue $cC1_domain Human 9606 Eukaryota Metazoa Homo sapiens heart muscle 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 $cC1_domain 'recombinant technology' . . . . . 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 $cC1_domain 0.90 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_3D_13C-1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _Sample_label . save_ save_3D_1H-13C-1H_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _Sample_label . save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHACBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCANH' _Sample_label . save_ save_3D_HBHACBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCA(CO)NH' _Sample_label . save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_13C-1H-1H_TOCSY_Aromatics_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H TOCSY Aromatics' _Sample_label . save_ save_3D_13C-1H-1H_NOESY_Aromatics_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY Aromatics' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H TOCSY Aromatics' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-1H-1H NOESY Aromatics' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 0.2 K 'ionic strength' 0.1 0.02 M 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cC1 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 11 ASP N N 123.307 0.050 1 2 1 11 ASP H H 8.287 0.005 1 3 1 11 ASP CA C 54.609 0.050 1 4 1 11 ASP HA H 4.615 0.005 1 5 1 11 ASP C C 177.680 0.050 1 6 1 11 ASP CB C 41.459 0.050 1 7 1 11 ASP HB2 H 2.678 0.005 2 8 1 11 ASP HB3 H 2.587 0.005 2 9 2 12 ASP N N 122.523 0.050 1 10 2 12 ASP H H 8.115 0.005 1 11 2 12 ASP CA C 52.127 0.050 1 12 2 12 ASP HA H 4.899 0.005 1 13 2 12 ASP CB C 41.719 0.050 1 14 2 12 ASP HB2 H 2.803 0.005 2 15 2 12 ASP HB3 H 2.658 0.005 2 16 3 13 PRO CA C 63.788 0.050 1 17 3 13 PRO HA H 4.443 0.005 1 18 3 13 PRO CB C 32.400 0.050 1 19 3 13 PRO CD C 50.874 0.050 1 20 3 13 PRO HB2 H 2.301 0.005 1 21 3 13 PRO HD2 H 3.853 0.005 1 22 4 14 ILE N N 122.266 0.050 1 23 4 14 ILE H H 8.261 0.005 1 24 4 14 ILE CA C 62.851 0.050 1 25 4 14 ILE HA H 4.013 0.005 1 26 4 14 ILE C C 175.898 0.050 1 27 4 14 ILE CB C 38.096 0.050 1 28 4 14 ILE HB H 2.024 0.005 1 29 4 14 ILE CG1 C 28.346 0.050 1 30 4 14 ILE HG12 H 1.574 0.005 2 31 4 14 ILE HG13 H 1.234 0.005 2 32 4 14 ILE CG2 C 18.117 0.050 1 33 4 14 ILE HG2 H 0.922 0.005 1 34 4 14 ILE CD1 C 12.364 0.050 1 35 4 14 ILE HD1 H 0.955 0.005 1 36 5 15 GLY N N 109.005 0.050 1 37 5 15 GLY H H 8.141 0.005 1 38 5 15 GLY CA C 46.378 0.050 1 39 5 15 GLY C C 178.336 0.050 1 40 5 15 GLY HA2 H 3.857 0.005 1 41 6 16 LEU N N 121.542 0.050 1 42 6 16 LEU H H 8.448 0.005 1 43 6 16 LEU CA C 56.265 0.050 1 44 6 16 LEU HA H 4.446 0.005 1 45 6 16 LEU C C 175.901 0.050 1 46 6 16 LEU CB C 44.302 0.050 1 47 6 16 LEU HB2 H 1.316 0.005 2 48 6 16 LEU HB3 H 0.926 0.005 2 49 6 16 LEU CG C 26.959 0.050 1 50 6 16 LEU HG H 1.325 0.005 1 51 6 16 LEU CD1 C 23.685 0.050 2 52 6 16 LEU HD1 H 0.660 0.005 2 53 6 16 LEU CD2 C 25.822 0.050 2 54 6 16 LEU HD2 H 0.483 0.005 2 55 7 17 PHE N N 117.146 0.050 1 56 7 17 PHE H H 8.876 0.005 1 57 7 17 PHE CA C 60.117 0.050 1 58 7 17 PHE HA H 4.631 0.005 1 59 7 17 PHE C C 175.923 0.050 1 60 7 17 PHE CB C 39.906 0.050 1 61 7 17 PHE HB2 H 2.864 0.005 2 62 7 17 PHE HB3 H 2.581 0.005 2 63 7 17 PHE CD1 C 132.701 0.050 1 64 7 17 PHE HD1 H 7.307 0.005 1 65 8 18 VAL N N 124.525 0.050 1 66 8 18 VAL H H 9.051 0.005 1 67 8 18 VAL CA C 63.573 0.050 1 68 8 18 VAL HA H 4.174 0.005 1 69 8 18 VAL C C 176.645 0.050 1 70 8 18 VAL CB C 32.926 0.050 1 71 8 18 VAL HB H 1.821 0.005 1 72 8 18 VAL CG1 C 21.625 0.050 1 73 8 18 VAL HG1 H 0.947 0.005 1 74 9 19 MET N N 120.021 0.050 1 75 9 19 MET H H 7.885 0.005 1 76 9 19 MET CA C 56.323 0.050 1 77 9 19 MET HA H 4.642 0.005 1 78 9 19 MET C C 178.542 0.050 1 79 9 19 MET CB C 36.797 0.050 1 80 9 19 MET HB2 H 2.036 0.005 2 81 9 19 MET HB3 H 1.893 0.005 2 82 9 19 MET CG C 32.096 0.050 1 83 9 19 MET HG2 H 2.564 0.005 2 84 9 19 MET HG3 H 2.497 0.005 2 85 10 20 ARG N N 128.158 0.050 1 86 10 20 ARG H H 8.849 0.005 1 87 10 20 ARG CA C 54.054 0.050 1 88 10 20 ARG HA H 4.315 0.005 1 89 10 20 ARG CB C 30.049 0.050 1 90 10 20 ARG HB2 H 1.310 0.005 2 91 10 20 ARG HB3 H 1.250 0.005 2 92 11 21 PRO CA C 62.706 0.050 1 93 11 21 PRO HA H 4.798 0.005 1 94 11 21 PRO C C 177.651 0.050 1 95 11 21 PRO CB C 31.609 0.050 1 96 11 21 PRO HB2 H 1.604 0.005 2 97 11 21 PRO HB3 H 0.912 0.005 2 98 12 22 GLN N N 123.311 0.050 1 99 12 22 GLN H H 8.342 0.005 1 100 12 22 GLN CA C 53.844 0.050 1 101 12 22 GLN HA H 4.679 0.005 1 102 12 22 GLN C C 178.735 0.050 1 103 12 22 GLN CB C 32.181 0.050 1 104 12 22 GLN HB2 H 2.332 0.005 2 105 12 22 GLN HB3 H 1.969 0.005 2 106 12 22 GLN CG C 34.166 0.050 1 107 12 22 GLN NE2 N 115.137 0.050 1 108 12 22 GLN HE21 H 7.451 0.005 1 109 12 22 GLN HE22 H 6.921 0.005 1 110 12 22 GLN HG2 H 2.468 0.005 1 111 13 23 ASP N N 119.963 0.050 1 112 13 23 ASP H H 8.309 0.005 1 113 13 23 ASP CA C 55.691 0.050 1 114 13 23 ASP HA H 5.338 0.005 1 115 13 23 ASP C C 175.793 0.050 1 116 13 23 ASP CB C 41.719 0.050 1 117 13 23 ASP HB2 H 2.937 0.005 2 118 13 23 ASP HB3 H 2.683 0.005 2 119 14 24 GLY N N 107.388 0.050 1 120 14 24 GLY H H 9.181 0.005 1 121 14 24 GLY CA C 45.343 0.050 1 122 14 24 GLY HA2 H 4.933 0.005 1 123 14 24 GLY HA3 H 3.743 0.005 1 124 14 24 GLY C C 181.086 0.050 1 125 15 25 GLU N N 122.009 0.050 1 126 15 25 GLU H H 8.503 0.005 1 127 15 25 GLU CA C 54.587 0.050 1 128 15 25 GLU HA H 5.492 0.005 1 129 15 25 GLU C C 179.809 0.050 1 130 15 25 GLU CB C 33.695 0.050 1 131 15 25 GLU HB2 H 2.016 0.005 1 132 15 25 GLU HG2 H 2.277 0.005 1 133 16 26 VAL N N 121.303 0.050 1 134 16 26 VAL H H 8.590 0.005 1 135 16 26 VAL CA C 59.454 0.050 1 136 16 26 VAL HA H 4.580 0.005 1 137 16 26 VAL C C 181.206 0.050 1 138 16 26 VAL CB C 36.263 0.050 1 139 16 26 VAL HB H 1.792 0.005 1 140 16 26 VAL CG1 C 21.799 0.050 2 141 16 26 VAL HG1 H 0.960 0.005 2 142 16 26 VAL CG2 C 21.756 0.050 2 143 16 26 VAL HG2 H 0.602 0.005 2 144 17 27 THR N N 121.012 0.050 1 145 17 27 THR H H 7.898 0.005 1 146 17 27 THR CA C 61.607 0.050 1 147 17 27 THR HA H 4.730 0.005 1 148 17 27 THR C C 178.380 0.050 1 149 17 27 THR CB C 70.224 0.050 1 150 17 27 THR HB H 4.062 0.005 1 151 17 27 THR CG2 C 22.293 0.050 1 152 17 27 THR HG2 H 1.280 0.005 1 153 18 28 VAL N N 124.679 0.050 1 154 18 28 VAL H H 8.003 0.005 1 155 18 28 VAL CA C 64.530 0.050 1 156 18 28 VAL HA H 3.479 0.005 1 157 18 28 VAL C C 175.891 0.050 1 158 18 28 VAL CB C 31.884 0.050 1 159 18 28 VAL HB H 1.919 0.005 1 160 18 28 VAL CG1 C 21.183 0.050 2 161 18 28 VAL HG1 H 0.992 0.005 2 162 18 28 VAL CG2 C 23.287 0.050 2 163 18 28 VAL HG2 H 0.939 0.005 2 164 19 29 GLY N N 119.068 0.050 1 165 19 29 GLY H H 9.825 0.005 1 166 19 29 GLY CA C 44.825 0.050 1 167 19 29 GLY HA2 H 4.311 0.005 1 168 19 29 GLY HA3 H 4.250 0.005 1 169 19 29 GLY C C 177.367 0.050 1 170 20 30 GLY N N 112.197 0.050 1 171 20 30 GLY H H 8.823 0.005 1 172 20 30 GLY CA C 44.560 0.050 1 173 20 30 GLY HA2 H 4.376 0.005 1 174 20 30 GLY HA3 H 3.727 0.005 1 175 20 30 GLY C C 181.265 0.050 1 176 21 31 SER N N 112.638 0.050 1 177 21 31 SER H H 8.167 0.005 1 178 21 31 SER CA C 56.410 0.050 1 179 21 31 SER HA H 5.492 0.005 1 180 21 31 SER C C 180.636 0.050 1 181 21 31 SER CB C 66.568 0.050 1 182 21 31 SER HB2 H 3.870 0.005 2 183 21 31 SER HB3 H 3.751 0.005 2 184 22 32 ILE N N 123.333 0.050 1 185 22 32 ILE H H 8.888 0.005 1 186 22 32 ILE CA C 60.710 0.050 1 187 22 32 ILE HA H 4.342 0.005 1 188 22 32 ILE C C 182.382 0.050 1 189 22 32 ILE CB C 41.201 0.050 1 190 22 32 ILE HB H 1.515 0.005 1 191 22 32 ILE CG1 C 28.806 0.050 1 192 22 32 ILE HG12 H 1.231 0.005 2 193 22 32 ILE HG13 H 0.086 0.005 2 194 22 32 ILE CG2 C 15.203 0.050 1 195 22 32 ILE HG2 H 0.583 0.005 1 196 22 32 ILE CD1 C 15.473 0.050 1 197 22 32 ILE HD1 H 0.527 0.005 1 198 23 33 THR N N 124.072 0.050 1 199 23 33 THR H H 7.913 0.005 1 200 23 33 THR CA C 61.064 0.050 1 201 23 33 THR HA H 5.100 0.005 1 202 23 33 THR C C 179.540 0.050 1 203 23 33 THR CB C 71.331 0.050 1 204 23 33 THR HB H 3.583 0.005 1 205 23 33 THR CG2 C 22.028 0.050 1 206 23 33 THR HG2 H 0.770 0.005 1 207 24 34 PHE N N 128.198 0.050 1 208 24 34 PHE H H 9.238 0.005 1 209 24 34 PHE CA C 57.236 0.050 1 210 24 34 PHE HA H 4.619 0.005 1 211 24 34 PHE C C 178.777 0.050 1 212 24 34 PHE CB C 42.237 0.050 1 213 24 34 PHE HB2 H 2.426 0.005 1 214 24 34 PHE HD1 H 6.935 0.005 1 215 25 35 SER N N 115.912 0.050 1 216 25 35 SER H H 8.396 0.005 1 217 25 35 SER CA C 57.458 0.050 1 218 25 35 SER HA H 5.686 0.005 1 219 25 35 SER C C 181.391 0.050 1 220 25 35 SER CB C 66.310 0.050 1 221 25 35 SER HB2 H 3.712 0.005 2 222 25 35 SER HB3 H 3.599 0.005 2 223 26 36 ALA N N 124.205 0.050 1 224 26 36 ALA H H 9.495 0.005 1 225 26 36 ALA CA C 50.335 0.050 1 226 26 36 ALA HA H 4.916 0.005 1 227 26 36 ALA C C 180.348 0.050 1 228 26 36 ALA CB C 23.600 0.050 1 229 26 36 ALA HB H 1.455 0.005 1 230 27 37 ARG N N 120.496 0.050 1 231 27 37 ARG H H 8.891 0.005 1 232 27 37 ARG CA C 54.840 0.050 1 233 27 37 ARG HA H 5.831 0.005 1 234 27 37 ARG C C 176.920 0.050 1 235 27 37 ARG CB C 33.719 0.050 1 236 27 37 ARG CG C 29.162 0.050 1 237 27 37 ARG CD C 43.598 0.050 1 238 27 37 ARG HB2 H 1.575 0.005 1 239 27 37 ARG HG2 H 1.690 0.005 1 240 27 37 ARG HD2 H 3.114 0.005 1 241 28 38 VAL N N 127.469 0.050 1 242 28 38 VAL H H 9.672 0.005 1 243 28 38 VAL CA C 60.633 0.050 1 244 28 38 VAL HA H 4.898 0.005 1 245 28 38 VAL C C 178.792 0.050 1 246 28 38 VAL CB C 36.696 0.050 1 247 28 38 VAL HB H 1.957 0.005 1 248 28 38 VAL CG1 C 21.500 0.050 2 249 28 38 VAL HG1 H 0.831 0.005 2 250 28 38 VAL CG2 C 21.958 0.050 2 251 28 38 VAL HG2 H 0.631 0.005 2 252 29 39 ALA N N 132.658 0.050 1 253 29 39 ALA H H 8.853 0.005 1 254 29 39 ALA CA C 53.911 0.050 1 255 29 39 ALA HA H 4.385 0.005 1 256 29 39 ALA C C 176.017 0.050 1 257 29 39 ALA CB C 19.199 0.050 1 258 29 39 ALA HB H 1.510 0.005 1 259 30 40 GLY N N 111.675 0.050 1 260 30 40 GLY H H 8.589 0.005 1 261 30 40 GLY CA C 46.119 0.050 1 262 30 40 GLY HA2 H 4.673 0.005 1 263 30 40 GLY HA3 H 3.945 0.005 1 264 30 40 GLY C C 177.302 0.050 1 265 31 41 ALA N N 125.890 0.050 1 266 31 41 ALA H H 8.415 0.005 1 267 31 41 ALA CA C 55.387 0.050 1 268 31 41 ALA HA H 4.164 0.005 1 269 31 41 ALA CB C 19.203 0.050 1 270 31 41 ALA HB H 1.525 0.005 1 271 32 42 SER N N 112.555 0.050 1 272 32 42 SER H H 8.559 0.005 1 273 32 42 SER CA C 58.281 0.050 1 274 32 42 SER HA H 4.515 0.005 1 275 32 42 SER C C 178.936 0.050 1 276 32 42 SER CB C 63.723 0.050 1 277 32 42 SER HB2 H 3.983 0.005 2 278 32 42 SER HB3 H 3.926 0.005 2 279 33 43 LEU N N 122.562 0.050 1 280 33 43 LEU H H 7.609 0.005 1 281 33 43 LEU CA C 54.911 0.050 1 282 33 43 LEU HA H 4.456 0.005 1 283 33 43 LEU C C 175.581 0.050 1 284 33 43 LEU CB C 42.240 0.050 1 285 33 43 LEU HB2 H 1.815 0.005 2 286 33 43 LEU HB3 H 1.718 0.005 2 287 33 43 LEU CG C 26.029 0.050 1 288 33 43 LEU HG H 0.911 0.005 1 289 33 43 LEU CD1 C 23.026 0.050 1 290 33 43 LEU HD1 H 0.865 0.005 1 291 34 44 LEU N N 124.029 0.050 1 292 34 44 LEU H H 8.673 0.005 1 293 34 44 LEU CA C 55.966 0.050 1 294 34 44 LEU HA H 4.295 0.005 1 295 34 44 LEU C C 176.405 0.050 1 296 34 44 LEU CB C 42.694 0.050 1 297 34 44 LEU CG C 25.121 0.050 1 298 34 44 LEU HG H 0.929 0.005 1 299 34 44 LEU HB2 H 1.648 0.005 1 300 34 44 LEU CD1 C 23.295 0.050 1 301 34 44 LEU HD1 H 0.862 0.005 1 302 35 45 LYS N N 119.362 0.050 1 303 35 45 LYS H H 7.509 0.005 1 304 35 45 LYS CA C 53.118 0.050 1 305 35 45 LYS HA H 4.664 0.005 1 306 35 45 LYS CB C 33.954 0.050 1 307 35 45 LYS CG C 24.514 0.050 1 308 35 45 LYS CD C 28.999 0.050 1 309 35 45 LYS CE C 42.349 0.050 1 310 35 45 LYS HB2 H 1.779 0.005 1 311 35 45 LYS HG2 H 1.348 0.005 1 312 35 45 LYS HD2 H 1.639 0.005 1 313 35 45 LYS HE2 H 2.950 0.005 1 314 36 46 PRO CA C 61.554 0.050 1 315 36 46 PRO HA H 4.013 0.005 1 316 36 46 PRO CB C 30.651 0.050 1 317 36 46 PRO HB2 H 2.090 0.005 2 318 36 46 PRO HB3 H 1.632 0.005 2 319 36 46 PRO CG C 27.776 0.050 1 320 36 46 PRO HG2 H 2.045 0.005 2 321 36 46 PRO HG3 H 1.964 0.005 2 322 36 46 PRO CD C 50.586 0.050 1 323 36 46 PRO HD2 H 3.726 0.005 2 324 36 46 PRO HD3 H 3.498 0.005 2 325 37 47 PRO CA C 61.995 0.050 1 326 37 47 PRO HA H 4.490 0.005 1 327 37 47 PRO C C 179.146 0.050 1 328 37 47 PRO CB C 31.887 0.050 1 329 37 47 PRO HB2 H 1.622 0.005 2 330 37 47 PRO HB3 H 1.365 0.005 2 331 37 47 PRO CG C 26.562 0.050 1 332 37 47 PRO HG2 H 1.499 0.005 2 333 37 47 PRO HG3 H 1.356 0.005 2 334 37 47 PRO CD C 49.109 0.050 1 335 37 47 PRO HD2 H 2.855 0.005 2 336 37 47 PRO HD3 H 2.361 0.005 2 337 38 48 VAL N N 121.457 0.050 1 338 38 48 VAL H H 8.371 0.005 1 339 38 48 VAL CA C 62.419 0.050 1 340 38 48 VAL HA H 3.894 0.005 1 341 38 48 VAL C C 178.200 0.050 1 342 38 48 VAL CB C 32.918 0.050 1 343 38 48 VAL HB H 1.890 0.005 1 344 38 48 VAL CG1 C 21.394 0.050 2 345 38 48 VAL HG1 H 0.842 0.005 2 346 38 48 VAL CG2 C 21.284 0.050 2 347 38 48 VAL HG2 H 0.790 0.005 2 348 39 49 VAL N N 129.499 0.050 1 349 39 49 VAL H H 7.890 0.005 1 350 39 49 VAL CA C 60.004 0.050 1 351 39 49 VAL HA H 4.800 0.005 1 352 39 49 VAL C C 178.417 0.050 1 353 39 49 VAL CB C 34.725 0.050 1 354 39 49 VAL HB H 0.582 0.005 1 355 39 49 VAL CG1 C 19.992 0.050 2 356 39 49 VAL HG1 H -0.081 0.005 2 357 39 49 VAL CG2 C 21.644 0.050 2 358 39 49 VAL HG2 H -0.460 0.005 2 359 40 50 LYS N N 128.309 0.050 1 360 40 50 LYS H H 8.692 0.005 1 361 40 50 LYS CA C 54.420 0.050 1 362 40 50 LYS HA H 4.547 0.005 1 363 40 50 LYS C C 179.771 0.050 1 364 40 50 LYS CB C 38.103 0.050 1 365 40 50 LYS HB2 H 1.606 0.005 2 366 40 50 LYS HB3 H 1.342 0.005 2 367 40 50 LYS CG C 25.732 0.050 1 368 40 50 LYS CD C 29.545 0.050 1 369 40 50 LYS HG2 H 1.249 0.005 1 370 40 50 LYS HD2 H 1.689 0.005 1 371 41 51 TRP N N 124.274 0.050 1 372 41 51 TRP H H 9.307 0.005 1 373 41 51 TRP CA C 54.888 0.050 1 374 41 51 TRP HA H 5.469 0.005 1 375 41 51 TRP C C 178.190 0.050 1 376 41 51 TRP CB C 32.151 0.050 1 377 41 51 TRP HB2 H 2.966 0.005 2 378 41 51 TRP HB3 H 3.150 0.005 2 379 41 51 TRP HD1 H 7.129 0.005 2 380 41 51 TRP NE1 N 132.630 0.050 1 381 41 51 TRP HE1 H 10.779 0.005 1 382 41 51 TRP CZ2 C 110.815 0.050 1 383 41 51 TRP HZ2 H 7.306 0.005 1 384 42 52 PHE N N 120.510 0.050 1 385 42 52 PHE H H 9.445 0.005 1 386 42 52 PHE CA C 56.034 0.050 1 387 42 52 PHE HA H 5.783 0.005 1 388 42 52 PHE C C 177.263 0.050 1 389 42 52 PHE CB C 44.314 0.050 1 390 42 52 PHE HB2 H 2.659 0.005 2 391 42 52 PHE HB3 H 2.466 0.005 2 392 42 52 PHE CD1 C 131.362 0.050 1 393 42 52 PHE HD1 H 6.695 0.005 1 394 42 52 PHE CE1 C 131.408 0.050 1 395 42 52 PHE HE1 H 7.081 0.005 1 396 43 53 LYS N N 121.470 0.050 1 397 43 53 LYS H H 8.627 0.005 1 398 43 53 LYS CA C 55.618 0.050 1 399 43 53 LYS HA H 4.131 0.005 1 400 43 53 LYS C C 176.935 0.050 1 401 43 53 LYS CB C 35.491 0.050 1 402 43 53 LYS HB2 H 1.455 0.005 2 403 43 53 LYS HB3 H 1.215 0.005 2 404 43 53 LYS CG C 26.068 0.050 1 405 43 53 LYS HG2 H 0.998 0.005 2 406 43 53 LYS HG3 H 0.081 0.005 2 407 43 53 LYS CE C 31.566 0.050 1 408 43 53 LYS HE2 H 2.887 0.005 1 409 43 53 LYS HE3 H 2.527 0.005 1 410 43 53 LYS HD2 H 1.317 0.005 1 411 44 54 GLY N N 116.567 0.050 1 412 44 54 GLY H H 8.209 0.005 1 413 44 54 GLY CA C 45.597 0.050 1 414 44 54 GLY HA2 H 3.816 0.005 1 415 44 54 GLY HA3 H 3.463 0.005 1 416 44 54 GLY C C 179.606 0.050 1 417 45 55 LYS N N 122.445 0.050 1 418 45 55 LYS H H 8.196 0.005 1 419 45 55 LYS CA C 59.414 0.050 1 420 45 55 LYS HA H 3.486 0.005 1 421 45 55 LYS C C 174.377 0.050 1 422 45 55 LYS CB C 32.371 0.050 1 423 45 55 LYS HB2 H 0.951 0.005 2 424 45 55 LYS HB3 H 0.603 0.005 2 425 45 55 LYS CG C 24.941 0.050 1 426 45 55 LYS HG2 H 0.815 0.005 2 427 45 55 LYS HG3 H 0.608 0.005 2 428 45 55 LYS CD C 29.086 0.050 1 429 45 55 LYS CE C 42.053 0.050 1 430 45 55 LYS HE2 H 2.624 0.005 1 431 45 55 LYS HE3 H 2.580 0.005 1 432 45 55 LYS HD2 H 1.228 0.005 1 433 46 56 TRP N N 114.380 0.050 1 434 46 56 TRP H H 8.214 0.005 1 435 46 56 TRP CA C 57.180 0.050 1 436 46 56 TRP HA H 4.983 0.005 1 437 46 56 TRP C C 176.364 0.050 1 438 46 56 TRP CB C 32.398 0.050 1 439 46 56 TRP HB2 H 3.496 0.005 2 440 46 56 TRP HB3 H 3.055 0.005 2 441 46 56 TRP CD1 C 127.711 0.050 1 442 46 56 TRP HD1 H 7.133 0.005 2 443 46 56 TRP NE1 N 130.153 0.050 1 444 46 56 TRP HE1 H 10.114 0.005 1 445 46 56 TRP CZ2 C 114.530 0.050 1 446 46 56 TRP HZ2 H 7.380 0.005 1 447 46 56 TRP CH2 C 124.624 0.050 1 448 46 56 TRP HH2 H 7.112 0.005 1 449 47 57 VAL N N 120.956 0.050 1 450 47 57 VAL H H 7.291 0.005 1 451 47 57 VAL CA C 64.131 0.050 1 452 47 57 VAL HA H 4.057 0.005 1 453 47 57 VAL C C 179.370 0.050 1 454 47 57 VAL CB C 31.624 0.050 1 455 47 57 VAL HB H 2.508 0.005 1 456 47 57 VAL CG1 C 21.379 0.050 2 457 47 57 VAL HG1 H 0.977 0.005 2 458 47 57 VAL CG2 C 21.018 0.050 2 459 47 57 VAL HG2 H 0.780 0.005 2 460 48 58 ASP N N 130.579 0.050 1 461 48 58 ASP H H 8.397 0.005 1 462 48 58 ASP CA C 53.101 0.050 1 463 48 58 ASP HA H 4.192 0.005 1 464 48 58 ASP C C 174.755 0.050 1 465 48 58 ASP CB C 40.700 0.050 1 466 48 58 ASP HB2 H 2.477 0.005 2 467 48 58 ASP HB3 H 2.937 0.005 2 468 49 59 LEU N N 130.346 0.050 1 469 49 59 LEU H H 9.287 0.005 1 470 49 59 LEU CA C 57.458 0.050 1 471 49 59 LEU HA H 3.863 0.005 1 472 49 59 LEU C C 174.821 0.050 1 473 49 59 LEU CB C 40.471 0.050 1 474 49 59 LEU HB2 H 1.694 0.005 2 475 49 59 LEU HB3 H 1.556 0.005 2 476 49 59 LEU CG C 22.094 0.050 1 477 49 59 LEU HG H 0.795 0.005 1 478 49 59 LEU CD1 C 26.781 0.050 2 479 49 59 LEU HD1 H 1.764 0.005 2 480 49 59 LEU CD2 C 26.847 0.050 2 481 49 59 LEU HD2 H 1.014 0.005 2 482 50 60 SER N N 117.406 0.050 1 483 50 60 SER H H 8.940 0.005 1 484 50 60 SER CA C 62.122 0.050 1 485 50 60 SER HA H 3.956 0.005 1 486 50 60 SER C C 176.649 0.050 1 487 50 60 SER CB C 62.772 0.050 1 488 50 60 SER HB2 H 4.107 0.005 2 489 50 60 SER HB3 H 4.015 0.005 2 490 51 61 SER N N 116.830 0.050 1 491 51 61 SER H H 7.877 0.005 1 492 51 61 SER CA C 59.755 0.050 1 493 51 61 SER HA H 4.558 0.005 1 494 51 61 SER C C 178.396 0.050 1 495 51 61 SER CB C 64.491 0.050 1 496 51 61 SER HB2 H 4.114 0.005 2 497 51 61 SER HB3 H 4.030 0.005 2 498 52 62 LYS N N 121.918 0.050 1 499 52 62 LYS H H 7.782 0.005 1 500 52 62 LYS CA C 54.119 0.050 1 501 52 62 LYS HA H 4.612 0.005 1 502 52 62 LYS C C 177.879 0.050 1 503 52 62 LYS CB C 32.659 0.050 1 504 52 62 LYS HB2 H 2.145 0.005 2 505 52 62 LYS HB3 H 1.717 0.005 2 506 52 62 LYS CG C 24.227 0.050 1 507 52 62 LYS CD C 28.078 0.050 1 508 52 62 LYS CE C 42.369 0.050 1 509 52 62 LYS HE2 H 2.926 0.005 1 510 52 62 LYS HE3 H 2.793 0.005 1 511 52 62 LYS HG2 H 1.324 0.005 1 512 52 62 LYS HD2 H 1.573 0.005 1 513 53 63 VAL N N 119.227 0.050 1 514 53 63 VAL H H 6.763 0.005 1 515 53 63 VAL CA C 62.957 0.050 1 516 53 63 VAL HA H 4.049 0.005 1 517 53 63 VAL C C 176.406 0.050 1 518 53 63 VAL CB C 32.918 0.050 1 519 53 63 VAL HB H 2.128 0.005 1 520 53 63 VAL HG1 H 1.120 0.005 2 521 53 63 VAL HG2 H 1.067 0.005 2 522 54 64 GLY N N 115.353 0.050 1 523 54 64 GLY H H 9.019 0.005 1 524 54 64 GLY CA C 46.637 0.050 1 525 54 64 GLY HA2 H 4.291 0.005 1 526 54 64 GLY HA3 H 3.910 0.005 1 527 55 65 GLN CA C 58.482 0.050 1 528 55 65 GLN HA H 3.984 0.005 1 529 55 65 GLN C C 176.963 0.050 1 530 55 65 GLN CB C 29.014 0.050 1 531 55 65 GLN HB2 H 1.948 0.005 2 532 55 65 GLN HB3 H 1.771 0.005 2 533 55 65 GLN CG C 33.371 0.050 1 534 55 65 GLN HG2 H 2.013 0.005 1 535 56 66 HIS N N 114.530 0.050 1 536 56 66 HIS H H 8.386 0.005 1 537 56 66 HIS CA C 56.720 0.050 1 538 56 66 HIS HA H 4.970 0.005 1 539 56 66 HIS C C 179.255 0.050 1 540 56 66 HIS CB C 31.624 0.050 1 541 56 66 HIS HB2 H 3.494 0.005 2 542 56 66 HIS HB3 H 3.101 0.005 2 543 57 67 LEU N N 122.138 0.050 1 544 57 67 LEU H H 7.197 0.005 1 545 57 67 LEU CA C 55.216 0.050 1 546 57 67 LEU HA H 5.399 0.005 1 547 57 67 LEU C C 178.177 0.050 1 548 57 67 LEU CB C 45.343 0.050 1 549 57 67 LEU HB2 H 1.493 0.005 2 550 57 67 LEU HB3 H 1.453 0.005 2 551 57 67 LEU CG C 27.750 0.050 1 552 57 67 LEU HG H 0.741 0.005 1 553 57 67 LEU CD1 C 26.014 0.050 1 554 57 67 LEU HD1 H 0.601 0.005 1 555 58 68 GLN N N 122.950 0.050 1 556 58 68 GLN H H 8.939 0.005 1 557 58 68 GLN CA C 55.162 0.050 1 558 58 68 GLN HA H 4.632 0.005 1 559 58 68 GLN C C 180.010 0.050 1 560 58 68 GLN CB C 33.954 0.050 1 561 58 68 GLN CG C 34.009 0.050 1 562 58 68 GLN HG2 H 2.033 0.005 2 563 58 68 GLN HG3 H 1.805 0.005 2 564 58 68 GLN NE2 N 114.196 0.050 1 565 58 68 GLN HE21 H 7.437 0.005 1 566 58 68 GLN HE22 H 6.682 0.005 1 567 58 68 GLN HB2 H 2.395 0.005 1 568 59 69 LEU N N 123.144 0.050 1 569 59 69 LEU H H 8.380 0.005 1 570 59 69 LEU CA C 53.848 0.050 1 571 59 69 LEU HA H 5.184 0.005 1 572 59 69 LEU C C 176.500 0.050 1 573 59 69 LEU CB C 43.790 0.050 1 574 59 69 LEU CG C 27.645 0.050 1 575 59 69 LEU HG H 1.437 0.005 1 576 59 69 LEU CD1 C 25.686 0.050 2 577 59 69 LEU HD1 H 0.859 0.005 2 578 59 69 LEU CD2 C 25.565 0.050 2 579 59 69 LEU HD2 H 0.692 0.005 2 580 59 69 LEU HB2 H 1.690 0.005 1 581 60 70 HIS N N 121.706 0.050 1 582 60 70 HIS H H 8.691 0.005 1 583 60 70 HIS CA C 55.534 0.050 1 584 60 70 HIS HA H 5.068 0.005 1 585 60 70 HIS C C 180.245 0.050 1 586 60 70 HIS CB C 34.212 0.050 1 587 60 70 HIS HB2 H 3.122 0.005 2 588 60 70 HIS HB3 H 2.991 0.005 2 589 61 71 ASP N N 123.444 0.050 1 590 61 71 ASP H H 8.178 0.005 1 591 61 71 ASP CA C 53.366 0.050 1 592 61 71 ASP HA H 5.560 0.005 1 593 61 71 ASP C C 179.097 0.050 1 594 61 71 ASP CB C 45.084 0.050 1 595 61 71 ASP HB2 H 2.778 0.005 2 596 61 71 ASP HB3 H 2.301 0.005 2 597 62 72 SER N N 113.567 0.050 1 598 62 72 SER H H 8.847 0.005 1 599 62 72 SER CA C 58.116 0.050 1 600 62 72 SER HA H 4.602 0.005 1 601 62 72 SER C C 180.720 0.050 1 602 62 72 SER CB C 65.277 0.050 1 603 62 72 SER HB2 H 3.884 0.005 2 604 62 72 SER HB3 H 3.810 0.005 2 605 63 73 TYR N N 123.061 0.050 1 606 63 73 TYR H H 8.514 0.005 1 607 63 73 TYR CA C 56.288 0.050 1 608 63 73 TYR HA H 4.752 0.005 1 609 63 73 TYR C C 179.583 0.050 1 610 63 73 TYR CB C 41.460 0.050 1 611 63 73 TYR HB2 H 2.679 0.005 2 612 63 73 TYR HB3 H 2.532 0.005 2 613 63 73 TYR CD1 C 132.521 0.050 1 614 63 73 TYR HD1 H 5.900 0.005 1 615 63 73 TYR CE1 C 117.210 0.050 1 616 63 73 TYR HE1 H 6.074 0.005 1 617 64 74 ASP N N 129.588 0.050 1 618 64 74 ASP H H 7.750 0.005 1 619 64 74 ASP CA C 52.306 0.050 1 620 64 74 ASP HA H 4.577 0.005 1 621 64 74 ASP C C 178.283 0.050 1 622 64 74 ASP CB C 41.978 0.050 1 623 64 74 ASP HB2 H 2.666 0.005 2 624 64 74 ASP HB3 H 2.336 0.005 2 625 65 75 ARG N N 126.002 0.050 1 626 65 75 ARG H H 8.305 0.005 1 627 65 75 ARG CA C 58.620 0.050 1 628 65 75 ARG HA H 3.450 0.005 1 629 65 75 ARG C C 175.916 0.050 1 630 65 75 ARG CB C 30.330 0.050 1 631 65 75 ARG CG C 27.571 0.050 1 632 65 75 ARG CD C 43.648 0.050 1 633 65 75 ARG HB2 H 1.753 0.005 1 634 65 75 ARG HG2 H 1.685 0.005 1 635 65 75 ARG HD2 H 3.237 0.005 1 636 66 76 ALA N N 122.075 0.050 1 637 66 76 ALA H H 8.105 0.005 1 638 66 76 ALA CA C 54.873 0.050 1 639 66 76 ALA HA H 4.123 0.005 1 640 66 76 ALA C C 174.264 0.050 1 641 66 76 ALA CB C 18.681 0.050 1 642 66 76 ALA HB H 1.408 0.005 1 643 67 77 SER N N 111.848 0.050 1 644 67 77 SER H H 7.419 0.005 1 645 67 77 SER CA C 58.494 0.050 1 646 67 77 SER HA H 4.297 0.005 1 647 67 77 SER C C 178.828 0.050 1 648 67 77 SER CB C 64.498 0.050 1 649 67 77 SER HB2 H 3.728 0.005 1 650 68 78 LYS N N 120.276 0.050 1 651 68 78 LYS H H 7.876 0.005 1 652 68 78 LYS CA C 57.539 0.050 1 653 68 78 LYS HA H 3.593 0.005 1 654 68 78 LYS C C 178.419 0.050 1 655 68 78 LYS CB C 28.998 0.050 1 656 68 78 LYS HB2 H 2.158 0.005 2 657 68 78 LYS HB3 H 1.760 0.005 2 658 68 78 LYS CG C 25.483 0.050 1 659 68 78 LYS CD C 29.953 0.050 1 660 68 78 LYS CE C 42.842 0.050 1 661 68 78 LYS HG2 H 1.267 0.005 1 662 68 78 LYS HD2 H 1.679 0.005 1 663 68 78 LYS HE2 H 3.033 0.005 1 664 69 79 VAL N N 117.432 0.050 1 665 69 79 VAL H H 6.897 0.005 1 666 69 79 VAL CA C 61.306 0.050 1 667 69 79 VAL HA H 4.579 0.005 1 668 69 79 VAL C C 177.601 0.050 1 669 69 79 VAL CB C 35.765 0.050 1 670 69 79 VAL HB H 1.754 0.005 1 671 69 79 VAL CG1 C 22.360 0.050 1 672 69 79 VAL HG1 H 0.850 0.005 1 673 70 80 TYR N N 127.456 0.050 1 674 70 80 TYR H H 9.270 0.005 1 675 70 80 TYR CA C 58.850 0.050 1 676 70 80 TYR HA H 4.754 0.005 1 677 70 80 TYR C C 179.650 0.050 1 678 70 80 TYR CB C 41.978 0.050 1 679 70 80 TYR HB2 H 2.888 0.005 2 680 70 80 TYR HB3 H 2.813 0.005 2 681 70 80 TYR CD1 C 133.178 0.050 1 682 70 80 TYR HD1 H 7.060 0.005 1 683 70 80 TYR CE1 C 118.635 0.050 1 684 70 80 TYR HE1 H 6.629 0.005 1 685 71 81 LEU N N 127.071 0.050 1 686 71 81 LEU H H 8.721 0.005 1 687 71 81 LEU CA C 54.144 0.050 1 688 71 81 LEU HA H 5.063 0.005 1 689 71 81 LEU C C 179.047 0.050 1 690 71 81 LEU CB C 44.307 0.050 1 691 71 81 LEU HB2 H 1.750 0.005 2 692 71 81 LEU HB3 H 1.271 0.005 2 693 71 81 LEU HG H 1.306 0.005 1 694 71 81 LEU CD1 C 25.929 0.050 2 695 71 81 LEU HD1 H 0.855 0.005 2 696 71 81 LEU CD2 C 26.104 0.050 2 697 71 81 LEU HD2 H 0.741 0.005 2 698 72 82 PHE N N 126.552 0.050 1 699 72 82 PHE H H 9.293 0.005 1 700 72 82 PHE CA C 57.155 0.050 1 701 72 82 PHE HA H 5.366 0.005 1 702 72 82 PHE C C 178.214 0.050 1 703 72 82 PHE CB C 41.978 0.050 1 704 72 82 PHE HB2 H 3.780 0.005 2 705 72 82 PHE HB3 H 2.892 0.005 2 706 72 82 PHE HD1 H 7.306 0.005 1 707 73 83 GLU N N 121.688 0.050 1 708 73 83 GLU H H 9.447 0.005 1 709 73 83 GLU CA C 54.867 0.050 1 710 73 83 GLU HA H 5.469 0.005 1 711 73 83 GLU C C 178.839 0.050 1 712 73 83 GLU CB C 35.507 0.050 1 713 73 83 GLU HB2 H 1.990 0.005 2 714 73 83 GLU HB3 H 1.554 0.005 2 715 74 84 LEU N N 127.501 0.050 1 716 74 84 LEU H H 8.468 0.005 1 717 74 84 LEU CA C 53.713 0.050 1 718 74 84 LEU HA H 4.331 0.005 1 719 74 84 LEU C C 179.526 0.050 1 720 74 84 LEU CB C 42.245 0.050 1 721 74 84 LEU HB2 H 0.616 0.005 2 722 74 84 LEU HB3 H -0.839 0.005 2 723 74 84 LEU CG C 27.649 0.050 1 724 74 84 LEU HG H 1.099 0.005 1 725 74 84 LEU CD1 C 24.345 0.050 1 726 74 84 LEU HD1 H 0.402 0.005 1 727 75 85 HIS N N 127.925 0.050 1 728 75 85 HIS H H 9.150 0.005 1 729 75 85 HIS CA C 54.763 0.050 1 730 75 85 HIS HA H 5.084 0.005 1 731 75 85 HIS C C 179.203 0.050 1 732 75 85 HIS CB C 32.400 0.050 1 733 75 85 HIS HB2 H 2.889 0.005 1 734 76 86 ILE N N 127.758 0.050 1 735 76 86 ILE H H 8.925 0.005 1 736 76 86 ILE CA C 59.780 0.050 1 737 76 86 ILE HA H 4.985 0.005 1 738 76 86 ILE C C 177.823 0.050 1 739 76 86 ILE CB C 38.904 0.050 1 740 76 86 ILE HB H 1.904 0.005 1 741 76 86 ILE CG1 C 28.236 0.050 1 742 76 86 ILE HG12 H 1.411 0.005 2 743 76 86 ILE HG13 H 1.086 0.005 2 744 76 86 ILE CG2 C 17.035 0.050 1 745 76 86 ILE HG2 H 0.802 0.005 1 746 76 86 ILE CD1 C 12.921 0.050 1 747 76 86 ILE HD1 H 0.658 0.005 1 748 77 87 THR N N 121.714 0.050 1 749 77 87 THR H H 8.714 0.005 1 750 77 87 THR CA C 60.511 0.050 1 751 77 87 THR HA H 4.655 0.005 1 752 77 87 THR C C 179.680 0.050 1 753 77 87 THR CB C 71.228 0.050 1 754 77 87 THR HB H 4.009 0.005 1 755 77 87 THR CG2 C 21.857 0.050 1 756 77 87 THR HG2 H 1.030 0.005 1 757 78 88 ASP N N 124.157 0.050 1 758 78 88 ASP H H 8.052 0.005 1 759 78 88 ASP CA C 54.401 0.050 1 760 78 88 ASP HA H 4.103 0.005 1 761 78 88 ASP C C 176.637 0.050 1 762 78 88 ASP CB C 39.504 0.050 1 763 78 88 ASP HB2 H 2.910 0.005 2 764 78 88 ASP HB3 H 2.374 0.005 2 765 79 89 ALA N N 120.615 0.050 1 766 79 89 ALA H H 8.972 0.005 1 767 79 89 ALA CA C 54.619 0.050 1 768 79 89 ALA HA H 3.660 0.005 1 769 79 89 ALA C C 176.824 0.050 1 770 79 89 ALA CB C 19.717 0.050 1 771 79 89 ALA HB H 1.174 0.005 1 772 80 90 GLN N N 119.435 0.050 1 773 80 90 GLN H H 5.581 0.005 1 774 80 90 GLN CA C 51.490 0.050 1 775 80 90 GLN HA H 4.644 0.005 1 776 80 90 GLN CB C 30.071 0.050 1 777 80 90 GLN CG C 32.598 0.050 1 778 80 90 GLN NE2 N 116.765 0.050 1 779 80 90 GLN HE21 H 6.982 0.005 1 780 80 90 GLN HE22 H 6.644 0.005 1 781 80 90 GLN HB2 H 1.960 0.005 1 782 80 90 GLN HG2 H 2.159 0.005 1 783 81 91 PRO CA C 66.336 0.050 1 784 81 91 PRO HA H 3.988 0.005 1 785 81 91 PRO C C 175.582 0.050 1 786 81 91 PRO CB C 32.156 0.050 1 787 81 91 PRO HB2 H 2.396 0.005 2 788 81 91 PRO HB3 H 1.915 0.005 2 789 81 91 PRO CD C 50.783 0.050 1 790 81 91 PRO HD2 H 3.765 0.005 2 791 81 91 PRO HD3 H 3.588 0.005 2 792 82 92 ALA N N 118.245 0.050 1 793 82 92 ALA H H 8.016 0.005 1 794 82 92 ALA CA C 54.041 0.050 1 795 82 92 ALA HA H 4.209 0.005 1 796 82 92 ALA C C 175.248 0.050 1 797 82 92 ALA CB C 18.681 0.050 1 798 82 92 ALA HB H 1.312 0.005 1 799 83 93 PHE N N 115.246 0.050 1 800 83 93 PHE H H 8.254 0.005 1 801 83 93 PHE CA C 56.129 0.050 1 802 83 93 PHE HA H 4.602 0.005 1 803 83 93 PHE C C 176.482 0.050 1 804 83 93 PHE CB C 36.801 0.050 1 805 83 93 PHE HB2 H 3.334 0.005 2 806 83 93 PHE HB3 H 3.172 0.005 2 807 83 93 PHE CD1 C 129.889 0.050 1 808 83 93 PHE HD1 H 7.116 0.005 1 809 83 93 PHE CE1 C 131.763 0.050 1 810 83 93 PHE HE1 H 7.259 0.005 1 811 84 94 THR N N 121.963 0.050 1 812 84 94 THR H H 7.865 0.005 1 813 84 94 THR CA C 64.434 0.050 1 814 84 94 THR HA H 4.227 0.005 1 815 84 94 THR C C 178.947 0.050 1 816 84 94 THR CB C 70.451 0.050 1 817 84 94 THR HB H 4.226 0.005 1 818 84 94 THR CG2 C 22.918 0.050 1 819 84 94 THR HG2 H 1.495 0.005 1 820 85 95 GLY N N 116.085 0.050 1 821 85 95 GLY H H 9.405 0.005 1 822 85 95 GLY CA C 44.825 0.050 1 823 85 95 GLY HA2 H 4.513 0.005 1 824 85 95 GLY HA3 H 3.929 0.005 1 825 85 95 GLY C C 181.835 0.050 1 826 86 96 GLY N N 108.035 0.050 1 827 86 96 GLY H H 7.946 0.005 1 828 86 96 GLY CA C 45.861 0.050 1 829 86 96 GLY HA2 H 4.658 0.005 1 830 86 96 GLY HA3 H 3.474 0.005 1 831 86 96 GLY C C 179.809 0.050 1 832 87 97 TYR N N 125.936 0.050 1 833 87 97 TYR H H 9.113 0.005 1 834 87 97 TYR CA C 56.775 0.050 1 835 87 97 TYR HA H 4.968 0.005 1 836 87 97 TYR C C 177.407 0.050 1 837 87 97 TYR CB C 43.790 0.050 1 838 87 97 TYR HB2 H 2.087 0.005 2 839 87 97 TYR HB3 H 0.700 0.005 2 840 87 97 TYR CD1 C 133.142 0.050 1 841 87 97 TYR HD1 H 6.798 0.005 1 842 87 97 TYR CE1 C 116.471 0.050 1 843 87 97 TYR HE1 H 6.590 0.005 1 844 88 98 ARG N N 119.535 0.050 1 845 88 98 ARG H H 9.106 0.005 1 846 88 98 ARG CA C 55.408 0.050 1 847 88 98 ARG HA H 5.305 0.005 1 848 88 98 ARG C C 179.453 0.050 1 849 88 98 ARG CB C 34.989 0.050 1 850 88 98 ARG HB2 H 1.718 0.005 2 851 88 98 ARG HB3 H 1.671 0.005 2 852 89 99 CYS N N 125.398 0.050 1 853 89 99 CYS H H 8.975 0.005 1 854 89 99 CYS CA C 57.209 0.050 1 855 89 99 CYS HA H 4.947 0.005 1 856 89 99 CYS C C 179.253 0.050 1 857 89 99 CYS CB C 30.148 0.050 1 858 89 99 CYS HB2 H 2.489 0.005 2 859 89 99 CYS HB3 H 2.317 0.005 2 860 90 100 GLU N N 129.447 0.050 1 861 90 100 GLU H H 9.486 0.005 1 862 90 100 GLU CA C 55.484 0.050 1 863 90 100 GLU HA H 4.789 0.005 1 864 90 100 GLU C C 178.848 0.050 1 865 90 100 GLU CB C 32.919 0.050 1 866 90 100 GLU HB2 H 2.099 0.005 2 867 90 100 GLU HB3 H 2.034 0.005 2 868 91 101 VAL N N 122.716 0.050 1 869 91 101 VAL H H 8.473 0.005 1 870 91 101 VAL CA C 59.308 0.050 1 871 91 101 VAL HA H 4.744 0.005 1 872 91 101 VAL C C 180.472 0.050 1 873 91 101 VAL CB C 34.213 0.050 1 874 91 101 VAL HB H 1.130 0.005 1 875 91 101 VAL CG1 C 21.867 0.050 2 876 91 101 VAL HG1 H 0.204 0.005 2 877 91 101 VAL CG2 C 22.000 0.050 2 878 91 101 VAL HG2 H 0.165 0.005 2 879 92 102 SER N N 118.885 0.050 1 880 92 102 SER H H 8.733 0.005 1 881 92 102 SER CA C 57.083 0.050 1 882 92 102 SER HA H 5.243 0.005 1 883 92 102 SER C C 179.544 0.050 1 884 92 102 SER CB C 66.568 0.050 1 885 92 102 SER HB2 H 3.937 0.005 1 886 93 103 THR N N 115.498 0.050 1 887 93 103 THR H H 8.556 0.005 1 888 93 103 THR CA C 59.500 0.050 1 889 93 103 THR HA H 4.776 0.005 1 890 93 103 THR C C 178.488 0.050 1 891 93 103 THR CB C 70.710 0.050 1 892 93 103 THR HB H 4.553 0.005 1 893 93 103 THR CG2 C 23.216 0.050 1 894 93 103 THR HG2 H 1.029 0.005 1 895 94 104 LYS N N 120.269 0.050 1 896 94 104 LYS H H 8.326 0.005 1 897 94 104 LYS CA C 59.636 0.050 1 898 94 104 LYS HA H 4.043 0.005 1 899 94 104 LYS C C 176.159 0.050 1 900 94 104 LYS CB C 32.142 0.050 1 901 94 104 LYS HB2 H 1.921 0.005 2 902 94 104 LYS HB3 H 1.779 0.005 2 903 94 104 LYS CG C 24.764 0.050 1 904 94 104 LYS CD C 29.225 0.050 1 905 94 104 LYS CE C 42.277 0.050 1 906 94 104 LYS HG2 H 1.410 0.005 1 907 94 104 LYS HD2 H 1.691 0.005 1 908 94 104 LYS HE2 H 2.989 0.005 1 909 95 105 ASP N N 114.569 0.050 1 910 95 105 ASP H H 7.969 0.005 1 911 95 105 ASP CA C 54.212 0.050 1 912 95 105 ASP HA H 4.735 0.005 1 913 95 105 ASP C C 177.804 0.050 1 914 95 105 ASP CB C 42.754 0.050 1 915 95 105 ASP HB2 H 2.673 0.005 2 916 95 105 ASP HB3 H 2.631 0.005 2 917 96 106 LYS N N 120.219 0.050 1 918 96 106 LYS H H 7.546 0.005 1 919 96 106 LYS CA C 55.610 0.050 1 920 96 106 LYS HA H 4.783 0.005 1 921 96 106 LYS C C 179.158 0.050 1 922 96 106 LYS CB C 38.354 0.050 1 923 96 106 LYS HB2 H 1.672 0.005 2 924 96 106 LYS HB3 H 1.563 0.005 2 925 96 106 LYS CG C 24.762 0.050 1 926 96 106 LYS CE C 42.300 0.050 1 927 96 106 LYS HG2 H 1.318 0.005 1 928 96 106 LYS HE2 H 2.956 0.005 1 929 97 107 PHE N N 122.379 0.050 1 930 97 107 PHE H H 8.055 0.005 1 931 97 107 PHE CA C 56.744 0.050 1 932 97 107 PHE HA H 5.249 0.005 1 933 97 107 PHE C C 179.618 0.050 1 934 97 107 PHE CB C 43.607 0.050 1 935 97 107 PHE HB2 H 3.100 0.005 2 936 97 107 PHE HB3 H 2.676 0.005 2 937 97 107 PHE CD1 C 132.154 0.050 1 938 97 107 PHE HD1 H 7.094 0.005 1 939 97 107 PHE CE1 C 129.891 0.050 1 940 97 107 PHE HE1 H 7.259 0.005 1 941 98 108 ASP N N 124.964 0.050 1 942 98 108 ASP H H 8.413 0.005 1 943 98 108 ASP CA C 52.856 0.050 1 944 98 108 ASP HA H 4.699 0.005 1 945 98 108 ASP C C 180.459 0.050 1 946 98 108 ASP CB C 45.084 0.050 1 947 98 108 ASP HB2 H 2.581 0.005 2 948 98 108 ASP HB3 H 2.282 0.005 2 949 99 109 CYS N N 117.844 0.050 1 950 99 109 CYS H H 9.226 0.005 1 951 99 109 CYS CA C 55.992 0.050 1 952 99 109 CYS HA H 5.701 0.005 1 953 99 109 CYS C C 176.951 0.050 1 954 99 109 CYS CB C 31.372 0.050 1 955 99 109 CYS HB2 H 2.883 0.005 2 956 99 109 CYS HB3 H 2.736 0.005 2 957 100 110 SER N N 120.350 0.050 1 958 100 110 SER H H 8.893 0.005 1 959 100 110 SER CA C 58.485 0.050 1 960 100 110 SER HA H 4.658 0.005 1 961 100 110 SER C C 179.867 0.050 1 962 100 110 SER CB C 66.827 0.050 1 963 100 110 SER HB2 H 3.390 0.005 2 964 100 110 SER HB3 H 2.950 0.005 2 965 101 111 ASN N N 127.340 0.050 1 966 101 111 ASN H H 9.044 0.005 1 967 101 111 ASN CA C 53.218 0.050 1 968 101 111 ASN HA H 5.506 0.005 1 969 101 111 ASN C C 178.003 0.050 1 970 101 111 ASN CB C 40.934 0.050 1 971 101 111 ASN HB2 H 2.826 0.005 2 972 101 111 ASN HB3 H 2.696 0.005 2 973 101 111 ASN ND2 N 113.644 0.050 1 974 101 111 ASN HD21 H 7.435 0.005 1 975 101 111 ASN HD22 H 6.720 0.005 1 976 102 112 PHE N N 121.303 0.050 1 977 102 112 PHE H H 8.559 0.005 1 978 102 112 PHE CA C 56.983 0.050 1 979 102 112 PHE HA H 4.988 0.005 1 980 102 112 PHE C C 181.700 0.050 1 981 102 112 PHE CB C 39.907 0.050 1 982 102 112 PHE HB2 H 2.909 0.005 2 983 102 112 PHE HB3 H 2.713 0.005 2 984 102 112 PHE CD1 C 129.653 0.050 1 985 102 112 PHE HD1 H 6.788 0.005 1 986 103 113 ASN N N 120.497 0.050 1 987 103 113 ASN H H 9.240 0.005 1 988 103 113 ASN CA C 52.658 0.050 1 989 103 113 ASN HA H 5.540 0.005 1 990 103 113 ASN C C 179.873 0.050 1 991 103 113 ASN CB C 43.013 0.050 1 992 103 113 ASN HB2 H 2.616 0.005 2 993 103 113 ASN HB3 H 2.501 0.005 2 994 103 113 ASN ND2 N 116.473 0.050 1 995 103 113 ASN HD21 H 7.719 0.005 1 996 103 113 ASN HD22 H 6.745 0.005 1 997 104 114 LEU N N 122.672 0.050 1 998 104 114 LEU H H 8.793 0.005 1 999 104 114 LEU CA C 53.553 0.050 1 1000 104 114 LEU HA H 5.428 0.005 1 1001 104 114 LEU C C 177.094 0.050 1 1002 104 114 LEU CB C 45.343 0.050 1 1003 104 114 LEU HB2 H 2.192 0.005 2 1004 104 114 LEU HB3 H 1.229 0.005 2 1005 104 114 LEU CG C 28.078 0.050 1 1006 104 114 LEU HG H 1.330 0.005 1 1007 104 114 LEU CD1 C 23.318 0.050 2 1008 104 114 LEU HD1 H 0.968 0.005 2 1009 104 114 LEU CD2 C 26.437 0.050 2 1010 104 114 LEU HD2 H 0.821 0.005 2 1011 105 115 THR N N 124.796 0.050 1 1012 105 115 THR H H 8.401 0.005 1 1013 105 115 THR CA C 62.951 0.050 1 1014 105 115 THR HA H 4.533 0.005 1 1015 105 115 THR C C 181.072 0.050 1 1016 105 115 THR CB C 70.710 0.050 1 1017 105 115 THR HB H 3.929 0.005 1 1018 105 115 THR CG2 C 21.313 0.050 1 1019 105 115 THR HG2 H 0.963 0.005 1 1020 106 116 VAL N N 129.144 0.050 1 1021 106 116 VAL H H 8.151 0.005 1 1022 106 116 VAL CA C 60.506 0.050 1 1023 106 116 VAL HA H 4.725 0.005 1 1024 106 116 VAL C C 177.757 0.050 1 1025 106 116 VAL CB C 31.880 0.050 1 1026 106 116 VAL HB H 1.850 0.005 1 1027 106 116 VAL CG1 C 20.118 0.050 2 1028 106 116 VAL HG1 H 0.679 0.005 2 1029 106 116 VAL CG2 C 21.117 0.050 2 1030 106 116 VAL HG2 H 0.372 0.005 2 1031 107 117 HIS N N 127.733 0.050 1 1032 107 117 HIS H H 8.820 0.005 1 1033 107 117 HIS CA C 54.956 0.050 1 1034 107 117 HIS HA H 4.843 0.005 1 1035 107 117 HIS C C 179.375 0.050 1 1036 107 117 HIS CB C 32.148 0.050 1 1037 107 117 HIS HD2 H 6.922 0.005 2 1038 107 117 HIS HB2 H 3.075 0.005 1 1039 108 118 GLU N N 128.394 0.050 1 1040 108 118 GLU H H 8.563 0.005 1 1041 108 118 GLU CA C 58.771 0.050 1 1042 108 118 GLU HA H 4.142 0.005 1 1043 108 118 GLU CB C 31.365 0.050 1 1044 108 118 GLU HB2 H 2.108 0.005 2 1045 108 118 GLU HB3 H 1.911 0.005 2 1046 108 118 GLU CG C 37.730 0.050 1 1047 108 118 GLU HG2 H 2.233 0.005 1 stop_ save_