data_5297 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignment of the N-terminal, DNA-binding domain of the replication initiation protein from a geminivirus ; _BMRB_accession_number 5297 _BMRB_flat_file_name bmr5297.str _Entry_type original _Submission_date 2002-02-19 _Accession_date 2002-02-19 _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 Campos-Olivas Ramon . . 2 Louis John M. . 3 Clerot J. M. . 4 Gronenborn Bruno . . 5 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 657 "13C chemical shifts" 518 "15N chemical shifts" 132 "coupling constants" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5341 'longer protein, containing Rep1-136 and N-terminal Histidine tag.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Structure of a Replication Initiator unites Diverse aspects of Nucleic Acid Metabolism ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22155869 _PubMed_ID 12130667 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Campos-Olivas Ramon . . 2 Louis John M. . 3 Clerot J. M. . 4 Gronenborn Bruno . . 5 Gronenborn Angela M. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 99 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10310 _Page_last 10315 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_NTD-Rep _Saveframe_category molecular_system _Mol_system_name 'N-terminal DNA-binding domain of Rep protein from a geminivirus' _Abbreviation_common 'NTD-Rep, DBD-Rep, Rep4-121' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NTD-Rep, rep4-121' $rep4-121 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'Initiation of geminiviral replication (nuclease)' 'Termination of replication (ligase)' 'genome replication specificity determinant' 'Transcriptional autorepressor' 'Transcriptional Activator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_rep4-121 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal DNA-binding domain of Rep protein from a geminivirus' _Name_variant rep4-121 _Abbreviation_common 'NTD-Rep, DBD-Rep, Rep' _Molecular_mass 13563.3 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; SGRFSIKAKNYFLTYPKCDL TKENALSQITNLQTPTNKLF IKICRELHENGEPHLHILIQ FEGKYNCTNQRFFDLVSPTR SAHFHPNIQGAKSSSDVKSY IDKDGDVLEWGTFQIDGR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 SER 2 5 GLY 3 6 ARG 4 7 PHE 5 8 SER 6 9 ILE 7 10 LYS 8 11 ALA 9 12 LYS 10 13 ASN 11 14 TYR 12 15 PHE 13 16 LEU 14 17 THR 15 18 TYR 16 19 PRO 17 20 LYS 18 21 CYS 19 22 ASP 20 23 LEU 21 24 THR 22 25 LYS 23 26 GLU 24 27 ASN 25 28 ALA 26 29 LEU 27 30 SER 28 31 GLN 29 32 ILE 30 33 THR 31 34 ASN 32 35 LEU 33 36 GLN 34 37 THR 35 38 PRO 36 39 THR 37 40 ASN 38 41 LYS 39 42 LEU 40 43 PHE 41 44 ILE 42 45 LYS 43 46 ILE 44 47 CYS 45 48 ARG 46 49 GLU 47 50 LEU 48 51 HIS 49 52 GLU 50 53 ASN 51 54 GLY 52 55 GLU 53 56 PRO 54 57 HIS 55 58 LEU 56 59 HIS 57 60 ILE 58 61 LEU 59 62 ILE 60 63 GLN 61 64 PHE 62 65 GLU 63 66 GLY 64 67 LYS 65 68 TYR 66 69 ASN 67 70 CYS 68 71 THR 69 72 ASN 70 73 GLN 71 74 ARG 72 75 PHE 73 76 PHE 74 77 ASP 75 78 LEU 76 79 VAL 77 80 SER 78 81 PRO 79 82 THR 80 83 ARG 81 84 SER 82 85 ALA 83 86 HIS 84 87 PHE 85 88 HIS 86 89 PRO 87 90 ASN 88 91 ILE 89 92 GLN 90 93 GLY 91 94 ALA 92 95 LYS 93 96 SER 94 97 SER 95 98 SER 96 99 ASP 97 100 VAL 98 101 LYS 99 102 SER 100 103 TYR 101 104 ILE 102 105 ASP 103 106 LYS 104 107 ASP 105 108 GLY 106 109 ASP 107 110 VAL 108 111 LEU 109 112 GLU 110 113 TRP 111 114 GLY 112 115 THR 113 116 PHE 114 117 GLN 115 118 ILE 116 119 ASP 117 120 GLY 118 121 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 5341 H6_rep1-136 100.00 159 100.00 100.00 4.03e-82 PDB 1L2M "Minimized Average Structure Of The N-Terminal, Dna-Binding Domain Of The Replication Initiation Protein From A Geminivirus (Tom" 100.00 118 100.00 100.00 2.80e-82 PDB 1L5I "30-Conformer Nmr Ensemble Of The N-Terminal, Dna-Binding Domain Of The Replication Initiation Protein From A Geminivirus (Tomat" 100.00 118 100.00 100.00 2.80e-82 EMBL CAA43466 "Rep protein [Tomato yellow leaf curl Sardinia virus]" 100.00 359 100.00 100.00 8.51e-80 GB ABC71734 "replication-associated protein [Tomato yellow leaf curl Sardinia virus]" 60.17 74 98.59 100.00 7.58e-44 GB ABC71737 "replication-associated protein [Tomato yellow leaf curl Sardinia virus]" 60.17 74 98.59 100.00 7.58e-44 GB ABC71739 "replication-associated protein [Tomato yellow leaf curl Sardinia virus]" 60.17 74 98.59 100.00 7.58e-44 GB ABC71740 "replication-associated protein [Tomato yellow leaf curl Sardinia virus]" 60.17 74 98.59 100.00 7.58e-44 GB ABC71742 "replication-associated protein [Tomato yellow leaf curl Sardinia virus]" 60.17 74 98.59 100.00 7.58e-44 REF NP_620741 "Rep protein [Tomato yellow leaf curl Sardinia virus]" 100.00 359 100.00 100.00 8.51e-80 SP P27260 "RecName: Full=Replication-associated protein; Short=Rep; AltName: Full=Protein C1 [Tomato yellow leaf curl Sardinia virus]" 100.00 359 100.00 100.00 8.51e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $rep4-121 'Tomato yellow leaf curl virus - Sardinia' 123735 Viruses . Begomovirus 'Tomato yellow leaf curl virus - Sardinia' Sardinia 'rep, ac1, c1' 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 _Details $rep4-121 'recombinant technology' . . . . . ; DNA coding for rep1-136 was inserted into plasmid pQE-32 and overexpressed in E.coli strain M15pRep4 (Qiagen), resulting in production of H6_rep1-136, that contains a non-native N-terminal tag of 23 residues, including a row of 6 his. The backbone assignment for this are reported in the related entry BMRB-5341. For the complete assignment reported here, the shorter construct rep4-121 was produced by proteolysis of H6-rep1-136 with factor Xa. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $rep4-121 . mM 0.8 1.0 '[10%-13C; U-99% 15N]' 'sodium phosphate' 20 mM . . . NaCl 100 mM . . . DTT 1 mM . . . D2O 8 % . . . H2O 92 % . . . stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $rep4-121 . mM 0.8 1.0 '[U-13C; U-99% 15N]' 'sodium phosphate' 20 mM . . . NaCl 100 mM . . . DTT 1 mM . . . D2O 8 % . . . H2O 92 % . . . stop_ save_ save_sample3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $rep4-121 . mM 0.8 1.0 '[U-10% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . . NaCl 100 mM . . . DTT 1 mM . . . D2O 100 % . . . stop_ save_ save_sample4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $rep4-121 . mM 0.8 1.0 '[U-13C; U-99% 15N]' 'sodium phosphate' 20 mM . . . NaCl 100 mM . . . DTT 1 mM . . . D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_nmrpipe _Saveframe_category software _Name nmrpipe _Version . loop_ _Task processing stop_ _Details http://spin.niddk.nih.gov/bax/ save_ save_nmrview _Saveframe_category software _Name nmrview _Version 4.1.1 loop_ _Task assignment stop_ _Details http://www.nmrview.com/index.html save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-15N_HSQC_long_range_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC long range' _Sample_label . save_ save_2D_1H-13C_HSQC/HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_2D_HNCOCG_arom_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCOCG arom' _Sample_label . save_ save_2D_HNCO_arom_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO arom' _Sample_label . save_ save_3D_15N-edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_4D_15N,13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N,13C NOESY' _Sample_label . save_ save_4D_13C,13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC long range' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCOCG arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO arom' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N,13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_H2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 n/a temperature 298 0.5 K 'ionic strength' 0.3 0.02 M stop_ save_ save_cond_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.6 0.1 n/a temperature 298 0.5 K 'ionic strength' 0.3 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 H2O H 1 'water signal' ppm 4.774 internal direct . . . 1.0 H2O N 15 'water signal' ppm 0.0 . indirect . . . 0.101329118 H2O C 13 'water signal' 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_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 $sample2 $sample3 $sample4 stop_ _Sample_conditions_label $cond_H2O _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'NTD-Rep, rep4-121' _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 SER CA C 57.64 0.1 1 2 . 1 SER HA H 4.09 0.04 1 3 . 1 SER CB C 63.93 0.1 1 4 . 1 SER HB2 H 3.99 0.04 2 5 . 2 GLY CA C 44.95 0.1 1 6 . 2 GLY HA2 H 4.09 0.04 2 7 . 2 GLY C C 173.92 0.1 1 8 . 3 ARG N N 120.94 0.05 1 9 . 3 ARG H H 8.38 0.04 1 10 . 3 ARG CA C 55.87 0.1 1 11 . 3 ARG HA H 4.40 0.04 1 12 . 3 ARG CB C 30.84 0.1 1 13 . 3 ARG HB3 H 1.81 0.04 2 14 . 3 ARG HB2 H 1.89 0.04 2 15 . 3 ARG CG C 26.98 0.1 1 16 . 3 ARG HG3 H 1.62 0.04 2 17 . 3 ARG HG2 H 1.67 0.04 2 18 . 3 ARG CD C 43.15 0.1 1 19 . 3 ARG HD2 H 3.25 0.04 2 20 . 3 ARG C C 175.69 0.1 1 21 . 4 PHE N N 125.20 0.05 1 22 . 4 PHE H H 8.56 0.04 1 23 . 4 PHE CA C 58.49 0.1 1 24 . 4 PHE HA H 4.48 0.04 1 25 . 4 PHE CB C 40.37 0.1 1 26 . 4 PHE HB3 H 2.94 0.04 1 27 . 4 PHE HB2 H 3.13 0.04 1 28 . 4 PHE CD1 C 132.03 0.1 3 29 . 4 PHE HD1 H 7.13 0.04 3 30 . 4 PHE CE1 C 131.17 0.1 3 31 . 4 PHE HE1 H 7.35 0.04 3 32 . 4 PHE CZ C 129.35 0.1 1 33 . 4 PHE HZ H 7.28 0.04 1 34 . 4 PHE C C 174.69 0.1 1 35 . 5 SER N N 120.51 0.05 1 36 . 5 SER H H 7.66 0.04 1 37 . 5 SER CA C 57.48 0.1 1 38 . 5 SER HA H 4.58 0.04 1 39 . 5 SER CB C 63.23 0.1 1 40 . 5 SER HB3 H 3.47 0.04 1 41 . 5 SER HB2 H 3.68 0.04 1 42 . 5 SER C C 172.98 0.1 1 43 . 6 ILE N N 127.30 0.05 1 44 . 6 ILE H H 8.09 0.04 1 45 . 6 ILE CA C 59.94 0.1 1 46 . 6 ILE HA H 4.16 0.04 1 47 . 6 ILE CB C 40.83 0.1 1 48 . 6 ILE HB H 1.73 0.04 1 49 . 6 ILE CG1 C 27.17 0.1 1 50 . 6 ILE HG13 H 0.91 0.04 2 51 . 6 ILE HG12 H 1.23 0.04 2 52 . 6 ILE CD1 C 14.09 0.1 1 53 . 6 ILE HD1 H 0.87 0.04 1 54 . 6 ILE CG2 C 16.95 0.1 1 55 . 6 ILE HG2 H 0.73 0.04 1 56 . 6 ILE C C 174.18 0.1 1 57 . 7 LYS N N 127.21 0.05 1 58 . 7 LYS H H 8.63 0.04 1 59 . 7 LYS CA C 55.54 0.1 1 60 . 7 LYS HA H 4.96 0.04 1 61 . 7 LYS CB C 34.15 0.1 1 62 . 7 LYS HB2 H 1.56 0.04 2 63 . 7 LYS CG C 25.64 0.1 1 64 . 7 LYS HG2 H 1.01 0.04 2 65 . 7 LYS CD C 29.36 0.1 1 66 . 7 LYS HD3 H 1.53 0.04 2 67 . 7 LYS HD2 H 1.59 0.04 2 68 . 7 LYS CE C 41.48 0.1 1 69 . 7 LYS HE2 H 2.74 0.04 2 70 . 7 LYS C C 173.40 0.1 1 71 . 8 ALA N N 124.07 0.05 1 72 . 8 ALA H H 7.85 0.04 1 73 . 8 ALA CA C 51.78 0.1 1 74 . 8 ALA HA H 4.70 0.04 1 75 . 8 ALA CB C 22.00 0.1 1 76 . 8 ALA HB H 1.21 0.04 1 77 . 8 ALA C C 175.55 0.1 1 78 . 9 LYS N N 121.73 0.05 1 79 . 9 LYS H H 8.96 0.04 1 80 . 9 LYS CA C 57.91 0.1 1 81 . 9 LYS HA H 4.95 0.04 1 82 . 9 LYS CB C 34.59 0.1 1 83 . 9 LYS HB3 H 1.78 0.04 2 84 . 9 LYS HB2 H 1.92 0.04 2 85 . 9 LYS CG C 25.52 0.1 1 86 . 9 LYS HG3 H 1.39 0.04 2 87 . 9 LYS HG2 H 1.59 0.04 2 88 . 9 LYS CD C 29.62 0.1 1 89 . 9 LYS HD2 H 1.75 0.04 2 90 . 9 LYS CE C 41.90 0.1 1 91 . 9 LYS HE2 H 3.04 0.04 2 92 . 9 LYS C C 174.61 0.1 1 93 . 10 ASN N N 114.83 0.05 1 94 . 10 ASN H H 7.81 0.04 1 95 . 10 ASN CA C 51.63 0.1 1 96 . 10 ASN HA H 6.05 0.04 1 97 . 10 ASN CB C 41.29 0.1 1 98 . 10 ASN HB3 H 2.14 0.04 1 99 . 10 ASN HB2 H 2.95 0.04 1 100 . 10 ASN ND2 N 112.94 0.05 1 101 . 10 ASN HD21 H 7.21 0.04 1 102 . 10 ASN HD22 H 7.17 0.04 1 103 . 10 ASN C C 173.54 0.1 1 104 . 11 TYR N N 123.61 0.05 1 105 . 11 TYR H H 9.62 0.04 1 106 . 11 TYR CA C 57.51 0.1 1 107 . 11 TYR HA H 4.88 0.04 1 108 . 11 TYR CB C 42.36 0.1 1 109 . 11 TYR HB3 H 3.04 0.04 1 110 . 11 TYR HB2 H 2.44 0.04 1 111 . 11 TYR CD1 C 131.90 0.1 3 112 . 11 TYR HD1 H 7.11 0.04 3 113 . 11 TYR CE1 C 117.91 0.1 3 114 . 11 TYR HE1 H 7.14 0.04 3 115 . 11 TYR C C 173.87 0.1 1 116 . 12 PHE N N 120.28 0.05 1 117 . 12 PHE H H 9.12 0.04 1 118 . 12 PHE CA C 56.25 0.1 1 119 . 12 PHE HA H 5.37 0.04 1 120 . 12 PHE CB C 41.33 0.1 1 121 . 12 PHE HB3 H 3.00 0.04 1 122 . 12 PHE HB2 H 2.72 0.04 1 123 . 12 PHE CD1 C 131.13 0.1 3 124 . 12 PHE HD1 H 6.90 0.04 3 125 . 12 PHE CE1 C 130.76 0.1 3 126 . 12 PHE HE1 H 6.71 0.04 3 127 . 12 PHE CZ C 128.75 0.1 1 128 . 12 PHE HZ H 6.76 0.04 1 129 . 12 PHE C C 174.55 0.1 1 130 . 13 LEU N N 126.65 0.05 1 131 . 13 LEU H H 9.43 0.04 1 132 . 13 LEU CA C 52.69 0.1 1 133 . 13 LEU HA H 5.21 0.04 1 134 . 13 LEU CB C 45.19 0.1 1 135 . 13 LEU HB3 H 1.06 0.04 1 136 . 13 LEU HB2 H 1.93 0.04 1 137 . 13 LEU CG C 27.03 0.1 1 138 . 13 LEU HG H 1.40 0.04 1 139 . 13 LEU CD1 C 25.43 0.1 1 140 . 13 LEU HD1 H 0.44 0.04 1 141 . 13 LEU CD2 C 25.44 0.1 1 142 . 13 LEU HD2 H 0.64 0.04 1 143 . 13 LEU C C 176.24 0.1 1 144 . 14 THR N N 117.75 0.05 1 145 . 14 THR H H 8.07 0.04 1 146 . 14 THR CA C 61.58 0.1 1 147 . 14 THR HA H 5.05 0.04 1 148 . 14 THR CB C 71.09 0.1 1 149 . 14 THR HB H 3.91 0.04 1 150 . 14 THR CG2 C 21.52 0.1 1 151 . 14 THR HG2 H 1.07 0.04 1 152 . 14 THR C C 172.54 0.1 1 153 . 15 TYR N N 126.95 0.05 1 154 . 15 TYR H H 9.70 0.04 1 155 . 15 TYR CA C 54.52 0.1 1 156 . 15 TYR HA H 4.74 0.04 1 157 . 15 TYR CB C 38.84 0.1 1 158 . 15 TYR HB3 H 2.70 0.04 1 159 . 15 TYR HB2 H 2.90 0.04 1 160 . 15 TYR CD1 C 130.60 0.1 3 161 . 15 TYR HD1 H 6.90 0.04 3 162 . 15 TYR CE1 C 117.59 0.1 3 163 . 15 TYR HE1 H 7.02 0.04 3 164 . 15 TYR CE2 C 118.74 0.1 3 165 . 15 TYR HE2 H 6.39 0.04 3 166 . 15 TYR CD2 C 132.19 0.1 3 167 . 15 TYR HD2 H 6.69 0.04 3 168 . 16 PRO CA C 61.65 0.1 1 169 . 16 PRO HA H 3.87 0.04 1 170 . 16 PRO CB C 32.75 0.1 1 171 . 16 PRO HB3 H 1.78 0.04 2 172 . 16 PRO HB2 H 2.10 0.04 2 173 . 16 PRO CG C 27.23 0.1 1 174 . 16 PRO HG3 H 1.94 0.04 2 175 . 16 PRO HG2 H 2.13 0.04 2 176 . 16 PRO CD C 51.36 0.1 1 177 . 16 PRO HD3 H 3.91 0.04 2 178 . 16 PRO HD2 H 3.99 0.04 2 179 . 16 PRO C C 176.92 0.1 1 180 . 17 LYS N N 119.34 0.05 1 181 . 17 LYS H H 7.42 0.04 1 182 . 17 LYS CA C 57.36 0.1 1 183 . 17 LYS HA H 3.71 0.04 1 184 . 17 LYS CB C 30.00 0.1 1 185 . 17 LYS HB3 H 1.82 0.04 2 186 . 17 LYS HB2 H 1.98 0.04 2 187 . 17 LYS CG C 25.89 0.1 1 188 . 17 LYS HG3 H 1.25 0.04 2 189 . 17 LYS HG2 H 1.32 0.04 2 190 . 17 LYS CD C 29.64 0.1 1 191 . 17 LYS HD2 H 1.74 0.04 2 192 . 17 LYS CE C 41.77 0.1 1 193 . 17 LYS HE2 H 3.03 0.04 2 194 . 17 LYS C C 174.74 0.1 1 195 . 18 CYS N N 118.94 0.05 1 196 . 18 CYS H H 7.57 0.04 1 197 . 18 CYS CA C 57.75 0.1 1 198 . 18 CYS HA H 3.99 0.04 1 199 . 18 CYS CB C 28.82 0.1 1 200 . 18 CYS HB3 H 2.12 0.04 2 201 . 18 CYS HB2 H 2.18 0.04 2 202 . 18 CYS C C 172.66 0.1 1 203 . 19 ASP N N 126.41 0.05 1 204 . 19 ASP H H 7.75 0.04 1 205 . 19 ASP CA C 52.82 0.1 1 206 . 19 ASP HA H 4.47 0.04 1 207 . 19 ASP CB C 39.53 0.1 1 208 . 19 ASP HB3 H 2.43 0.04 1 209 . 19 ASP HB2 H 2.98 0.04 1 210 . 19 ASP C C 175.83 0.1 1 211 . 20 LEU N N 119.30 0.05 1 212 . 20 LEU H H 6.63 0.04 1 213 . 20 LEU CA C 54.77 0.1 1 214 . 20 LEU HA H 4.21 0.04 1 215 . 20 LEU CB C 42.90 0.1 1 216 . 20 LEU HB3 H 1.13 0.04 2 217 . 20 LEU HB2 H 1.35 0.04 2 218 . 20 LEU CG C 26.77 0.1 1 219 . 20 LEU HG H 1.17 0.04 1 220 . 20 LEU CD1 C 23.68 0.1 1 221 . 20 LEU HD1 H 0.96 0.04 1 222 . 20 LEU CD2 C 27.11 0.1 1 223 . 20 LEU HD2 H 0.49 0.04 1 224 . 20 LEU C C 177.39 0.1 1 225 . 21 THR N N 110.60 0.05 1 226 . 21 THR H H 8.38 0.04 1 227 . 21 THR CA C 60.77 0.1 1 228 . 21 THR HA H 4.24 0.04 1 229 . 21 THR CB C 69.89 0.1 1 230 . 21 THR HB H 4.75 0.04 1 231 . 21 THR CG2 C 21.98 0.1 1 232 . 21 THR HG2 H 1.40 0.04 1 233 . 21 THR C C 175.59 0.1 1 234 . 22 LYS N N 119.57 0.05 1 235 . 22 LYS H H 8.87 0.04 1 236 . 22 LYS CA C 59.95 0.1 1 237 . 22 LYS HA H 3.66 0.04 1 238 . 22 LYS CB C 30.48 0.1 1 239 . 22 LYS HB3 H 1.81 0.04 1 240 . 22 LYS HB2 H 1.39 0.04 1 241 . 22 LYS CG C 23.93 0.1 1 242 . 22 LYS HG3 H 1.20 0.04 2 243 . 22 LYS HG2 H 1.72 0.04 2 244 . 22 LYS C C 177.89 0.1 1 245 . 23 GLU N N 116.59 0.05 1 246 . 23 GLU H H 9.26 0.04 1 247 . 23 GLU CA C 60.42 0.1 1 248 . 23 GLU HA H 3.69 0.04 1 249 . 23 GLU CB C 28.33 0.1 1 250 . 23 GLU HB3 H 1.91 0.04 2 251 . 23 GLU HB2 H 2.05 0.04 2 252 . 23 GLU CG C 37.12 0.1 1 253 . 23 GLU HG3 H 2.24 0.04 2 254 . 23 GLU HG2 H 2.55 0.04 2 255 . 23 GLU C C 179.00 0.1 1 256 . 24 ASN N N 120.88 0.05 1 257 . 24 ASN H H 7.96 0.04 1 258 . 24 ASN CA C 56.26 0.1 1 259 . 24 ASN HA H 4.40 0.04 1 260 . 24 ASN CB C 39.60 0.1 1 261 . 24 ASN HB3 H 2.69 0.04 1 262 . 24 ASN HB2 H 2.80 0.04 1 263 . 24 ASN CG C 175.53 0.1 1 264 . 24 ASN ND2 N 110.51 0.05 1 265 . 24 ASN HD21 H 7.65 0.04 1 266 . 24 ASN HD22 H 7.12 0.04 1 267 . 24 ASN C C 177.93 0.1 1 268 . 25 ALA N N 121.03 0.05 1 269 . 25 ALA H H 8.01 0.04 1 270 . 25 ALA CA C 55.56 0.1 1 271 . 25 ALA HA H 3.70 0.04 1 272 . 25 ALA CB C 17.59 0.1 1 273 . 25 ALA HB H 1.10 0.04 1 274 . 25 ALA C C 178.41 0.1 1 275 . 26 LEU N N 116.57 0.05 1 276 . 26 LEU H H 8.29 0.04 1 277 . 26 LEU CA C 58.42 0.1 1 278 . 26 LEU HA H 3.68 0.04 1 279 . 26 LEU CB C 40.81 0.1 1 280 . 26 LEU HB3 H 1.85 0.04 1 281 . 26 LEU HB2 H 1.35 0.04 1 282 . 26 LEU CG C 26.67 0.1 1 283 . 26 LEU HG H 1.30 0.04 1 284 . 26 LEU CD1 C 25.77 0.1 1 285 . 26 LEU HD1 H 0.88 0.04 1 286 . 26 LEU CD2 C 23.19 0.1 1 287 . 26 LEU HD2 H 0.49 0.04 1 288 . 26 LEU C C 178.73 0.1 1 289 . 27 SER N N 114.65 0.05 1 290 . 27 SER H H 7.79 0.04 1 291 . 27 SER CA C 60.80 0.1 1 292 . 27 SER HA H 3.99 0.04 1 293 . 27 SER CB C 62.45 0.1 1 294 . 27 SER HB2 H 3.96 0.04 2 295 . 27 SER C C 176.35 0.1 1 296 . 28 GLN N N 118.48 0.05 1 297 . 28 GLN H H 7.83 0.04 1 298 . 28 GLN CA C 59.99 0.1 1 299 . 28 GLN HA H 4.02 0.04 1 300 . 28 GLN CB C 29.82 0.1 1 301 . 28 GLN HB3 H 2.17 0.04 1 302 . 28 GLN HB2 H 1.94 0.04 1 303 . 28 GLN CG C 35.41 0.1 1 304 . 28 GLN HG3 H 2.13 0.04 2 305 . 28 GLN HG2 H 2.68 0.04 2 306 . 28 GLN NE2 N 114.61 0.05 1 307 . 28 GLN HE21 H 7.74 0.04 1 308 . 28 GLN HE22 H 7.68 0.04 1 309 . 28 GLN C C 179.22 0.1 1 310 . 29 ILE N N 118.69 0.05 1 311 . 29 ILE H H 8.21 0.04 1 312 . 29 ILE CA C 61.71 0.1 1 313 . 29 ILE HA H 3.88 0.04 1 314 . 29 ILE CB C 35.53 0.1 1 315 . 29 ILE HB H 2.02 0.04 1 316 . 29 ILE CG1 C 27.54 0.1 1 317 . 29 ILE HG13 H 1.29 0.04 2 318 . 29 ILE HG12 H 1.80 0.04 2 319 . 29 ILE CD1 C 9.14 0.1 1 320 . 29 ILE HD1 H 0.85 0.04 1 321 . 29 ILE CG2 C 18.27 0.1 1 322 . 29 ILE HG2 H 0.77 0.04 1 323 . 29 ILE C C 178.83 0.1 1 324 . 30 THR N N 111.30 0.05 1 325 . 30 THR H H 8.50 0.04 1 326 . 30 THR CA C 65.42 0.1 1 327 . 30 THR HA H 3.48 0.04 1 328 . 30 THR CB C 68.45 0.1 1 329 . 30 THR HB H 3.98 0.04 1 330 . 30 THR CG2 C 21.02 0.1 1 331 . 30 THR HG2 H 0.44 0.04 1 332 . 30 THR C C 175.96 0.1 1 333 . 31 ASN N N 117.09 0.05 1 334 . 31 ASN H H 7.12 0.04 1 335 . 31 ASN CA C 53.60 0.1 1 336 . 31 ASN HA H 4.60 0.04 1 337 . 31 ASN CB C 39.47 0.1 1 338 . 31 ASN HB3 H 2.69 0.04 2 339 . 31 ASN HB2 H 2.83 0.04 2 340 . 31 ASN ND2 N 113.26 0.05 1 341 . 31 ASN HD21 H 7.62 0.04 1 342 . 31 ASN HD22 H 6.81 0.04 1 343 . 31 ASN C C 175.13 0.1 1 344 . 32 LEU N N 121.70 0.05 1 345 . 32 LEU H H 7.26 0.04 1 346 . 32 LEU CA C 54.76 0.1 1 347 . 32 LEU HA H 4.19 0.04 1 348 . 32 LEU CB C 41.66 0.1 1 349 . 32 LEU HB3 H 1.77 0.04 1 350 . 32 LEU HB2 H 1.38 0.04 1 351 . 32 LEU CG C 25.79 0.1 1 352 . 32 LEU HG H 1.90 0.04 1 353 . 32 LEU CD1 C 22.75 0.1 1 354 . 32 LEU HD1 H 0.46 0.04 1 355 . 32 LEU CD2 C 25.88 0.1 1 356 . 32 LEU HD2 H 0.72 0.04 1 357 . 32 LEU C C 176.93 0.1 1 358 . 33 GLN N N 126.84 0.05 1 359 . 33 GLN H H 8.97 0.04 1 360 . 33 GLN CA C 55.74 0.1 1 361 . 33 GLN HA H 4.49 0.04 1 362 . 33 GLN CB C 27.82 0.1 1 363 . 33 GLN HB2 H 2.11 0.04 2 364 . 33 GLN CG C 33.58 0.1 1 365 . 33 GLN HG3 H 2.38 0.04 2 366 . 33 GLN HG2 H 2.46 0.04 2 367 . 33 GLN CD C 180.52 0.1 1 368 . 33 GLN NE2 N 112.94 0.05 1 369 . 33 GLN HE21 H 7.50 0.04 1 370 . 33 GLN HE22 H 6.88 0.04 1 371 . 33 GLN C C 175.55 0.1 1 372 . 34 THR N N 114.79 0.05 1 373 . 34 THR H H 8.39 0.04 1 374 . 34 THR CA C 57.46 0.1 1 375 . 34 THR HA H 4.82 0.04 1 376 . 34 THR CB C 70.05 0.1 1 377 . 34 THR HB H 3.81 0.04 1 378 . 34 THR CG2 C 22.11 0.1 1 379 . 34 THR HG2 H 0.93 0.04 1 380 . 35 PRO CA C 63.94 0.1 1 381 . 35 PRO HA H 4.58 0.04 1 382 . 35 PRO CB C 31.17 0.1 1 383 . 35 PRO HB3 H 2.22 0.04 2 384 . 35 PRO HB2 H 2.34 0.04 2 385 . 35 PRO CG C 26.99 0.1 1 386 . 35 PRO HG3 H 2.16 0.04 2 387 . 35 PRO HG2 H 2.30 0.04 2 388 . 35 PRO CD C 50.78 0.1 1 389 . 35 PRO HD3 H 3.59 0.04 2 390 . 35 PRO HD2 H 3.91 0.04 2 391 . 35 PRO C C 175.52 0.1 1 392 . 36 THR N N 111.22 0.05 1 393 . 36 THR H H 6.75 0.04 1 394 . 36 THR CA C 58.54 0.1 1 395 . 36 THR HA H 4.63 0.04 1 396 . 36 THR CB C 69.66 0.1 1 397 . 36 THR HB H 4.01 0.04 1 398 . 36 THR CG2 C 20.07 0.1 1 399 . 36 THR HG2 H 1.07 0.04 1 400 . 36 THR C C 173.27 0.1 1 401 . 37 ASN N N 125.59 0.05 1 402 . 37 ASN H H 8.95 0.04 1 403 . 37 ASN CA C 53.79 0.1 1 404 . 37 ASN HA H 4.82 0.04 1 405 . 37 ASN CB C 38.55 0.1 1 406 . 37 ASN HB3 H 2.89 0.04 1 407 . 37 ASN HB2 H 2.78 0.04 1 408 . 37 ASN ND2 N 114.29 0.05 1 409 . 37 ASN HD21 H 7.94 0.04 1 410 . 37 ASN HD22 H 7.09 0.04 1 411 . 37 ASN C C 175.11 0.1 1 412 . 38 LYS N N 121.07 0.05 1 413 . 38 LYS H H 8.82 0.04 1 414 . 38 LYS CA C 56.26 0.1 1 415 . 38 LYS HA H 4.39 0.04 1 416 . 38 LYS CB C 32.73 0.1 1 417 . 38 LYS HB3 H 1.40 0.04 1 418 . 38 LYS HB2 H 1.93 0.04 1 419 . 38 LYS CG C 24.64 0.1 1 420 . 38 LYS HG3 H 1.20 0.04 2 421 . 38 LYS HG2 H 1.78 0.04 2 422 . 38 LYS CD C 29.80 0.1 1 423 . 38 LYS HD3 H 1.46 0.04 2 424 . 38 LYS HD2 H 1.53 0.04 2 425 . 38 LYS CE C 41.05 0.1 1 426 . 38 LYS HE3 H 2.87 0.04 2 427 . 38 LYS HE2 H 3.66 0.04 2 428 . 38 LYS C C 175.26 0.1 1 429 . 39 LEU N N 121.62 0.05 1 430 . 39 LEU H H 9.31 0.04 1 431 . 39 LEU CA C 55.43 0.1 1 432 . 39 LEU HA H 4.71 0.04 1 433 . 39 LEU CB C 43.54 0.1 1 434 . 39 LEU HB3 H 1.65 0.04 2 435 . 39 LEU HB2 H 1.70 0.04 2 436 . 39 LEU CG C 27.11 0.1 1 437 . 39 LEU HG H 1.56 0.04 1 438 . 39 LEU CD1 C 22.12 0.1 1 439 . 39 LEU HD1 H 0.91 0.04 1 440 . 39 LEU CD2 C 26.13 0.1 1 441 . 39 LEU HD2 H 0.85 0.04 1 442 . 39 LEU C C 177.07 0.1 1 443 . 40 PHE N N 117.97 0.05 1 444 . 40 PHE H H 7.74 0.04 1 445 . 40 PHE CA C 56.65 0.1 1 446 . 40 PHE HA H 5.67 0.04 1 447 . 40 PHE CB C 43.01 0.1 1 448 . 40 PHE HB3 H 2.93 0.04 1 449 . 40 PHE HB2 H 3.44 0.04 1 450 . 40 PHE CD1 C 132.67 0.1 3 451 . 40 PHE HD1 H 7.12 0.04 3 452 . 40 PHE CE1 C 131.04 0.1 3 453 . 40 PHE HE1 H 7.18 0.04 3 454 . 40 PHE CZ C 129.72 0.1 1 455 . 40 PHE HZ H 7.30 0.04 1 456 . 40 PHE C C 173.36 0.1 1 457 . 41 ILE N N 126.75 0.05 1 458 . 41 ILE H H 8.79 0.04 1 459 . 41 ILE CA C 59.17 0.1 1 460 . 41 ILE HA H 5.09 0.04 1 461 . 41 ILE CB C 43.48 0.1 1 462 . 41 ILE HB H 1.45 0.04 1 463 . 41 ILE CG1 C 27.91 0.1 1 464 . 41 ILE HG13 H 0.78 0.04 2 465 . 41 ILE HG12 H 1.60 0.04 2 466 . 41 ILE CD1 C 15.37 0.1 1 467 . 41 ILE HD1 H 0.20 0.04 1 468 . 41 ILE CG2 C 17.55 0.1 1 469 . 41 ILE HG2 H 0.66 0.04 1 470 . 41 ILE C C 173.54 0.1 1 471 . 42 LYS N N 123.21 0.05 1 472 . 42 LYS H H 8.69 0.04 1 473 . 42 LYS CA C 54.89 0.1 1 474 . 42 LYS HA H 5.20 0.04 1 475 . 42 LYS CB C 36.33 0.1 1 476 . 42 LYS HB3 H 1.80 0.04 1 477 . 42 LYS HB2 H 1.93 0.04 1 478 . 42 LYS CD C 30.24 0.1 1 479 . 42 LYS HD2 H 1.54 0.04 2 480 . 42 LYS CE C 41.78 0.1 1 481 . 42 LYS HE3 H 2.61 0.04 2 482 . 42 LYS HE2 H 2.69 0.04 2 483 . 42 LYS C C 174.97 0.1 1 484 . 43 ILE N N 131.22 0.05 1 485 . 43 ILE H H 9.57 0.04 1 486 . 43 ILE CA C 59.78 0.1 1 487 . 43 ILE HA H 5.14 0.04 1 488 . 43 ILE CB C 40.52 0.1 1 489 . 43 ILE HB H 1.80 0.04 1 490 . 43 ILE CG1 C 28.45 0.1 1 491 . 43 ILE HG13 H 1.07 0.04 2 492 . 43 ILE HG12 H 1.59 0.04 2 493 . 43 ILE CD1 C 14.61 0.1 1 494 . 43 ILE HD1 H 0.79 0.04 1 495 . 43 ILE CG2 C 18.12 0.1 1 496 . 43 ILE HG2 H 0.88 0.04 1 497 . 43 ILE C C 174.22 0.1 1 498 . 44 CYS N N 125.78 0.05 1 499 . 44 CYS H H 9.50 0.04 1 500 . 44 CYS CA C 56.72 0.1 1 501 . 44 CYS HA H 5.27 0.04 1 502 . 44 CYS CB C 30.03 0.1 1 503 . 44 CYS HB3 H 2.80 0.04 2 504 . 44 CYS HB2 H 3.05 0.04 2 505 . 44 CYS C C 173.07 0.1 1 506 . 45 ARG N N 128.39 0.05 1 507 . 45 ARG H H 8.85 0.04 1 508 . 45 ARG CA C 54.88 0.1 1 509 . 45 ARG HA H 5.18 0.04 1 510 . 45 ARG CB C 32.12 0.1 1 511 . 45 ARG HB3 H 2.05 0.04 1 512 . 45 ARG HB2 H 1.28 0.04 1 513 . 45 ARG CG C 27.80 0.1 1 514 . 45 ARG HG3 H 1.43 0.04 2 515 . 45 ARG HG2 H 1.53 0.04 2 516 . 45 ARG CD C 43.68 0.1 1 517 . 45 ARG HD3 H 3.05 0.04 2 518 . 45 ARG HD2 H 3.19 0.04 2 519 . 45 ARG C C 174.77 0.1 1 520 . 46 GLU N N 126.92 0.05 1 521 . 46 GLU H H 8.93 0.04 1 522 . 46 GLU CA C 54.49 0.1 1 523 . 46 GLU HA H 4.76 0.04 1 524 . 46 GLU CB C 33.72 0.1 1 525 . 46 GLU HB3 H 1.85 0.04 1 526 . 46 GLU HB2 H 2.08 0.04 1 527 . 46 GLU CG C 36.23 0.1 1 528 . 46 GLU HG3 H 2.17 0.04 2 529 . 46 GLU HG2 H 2.26 0.04 2 530 . 46 GLU C C 174.10 0.1 1 531 . 47 LEU N N 123.56 0.05 1 532 . 47 LEU H H 8.71 0.04 1 533 . 47 LEU CA C 53.93 0.1 1 534 . 47 LEU HA H 4.79 0.04 1 535 . 47 LEU CB C 42.64 0.1 1 536 . 47 LEU HB3 H 1.43 0.04 1 537 . 47 LEU HB2 H 1.65 0.04 1 538 . 47 LEU CG C 26.93 0.1 1 539 . 47 LEU HG H 1.63 0.04 1 540 . 47 LEU CD1 C 23.30 0.1 1 541 . 47 LEU HD1 H 0.79 0.04 1 542 . 47 LEU CD2 C 24.49 0.1 1 543 . 47 LEU HD2 H 0.87 0.04 1 544 . 47 LEU C C 177.48 0.1 1 545 . 48 HIS N N 123.82 0.05 1 546 . 48 HIS H H 8.70 0.04 1 547 . 48 HIS CA C 55.12 0.1 1 548 . 48 HIS HA H 4.72 0.04 1 549 . 48 HIS CB C 31.13 0.1 1 550 . 48 HIS HB3 H 3.36 0.04 1 551 . 48 HIS HB2 H 3.09 0.04 1 552 . 48 HIS CD2 C 118.37 0.1 1 553 . 48 HIS HD2 H 6.80 0.04 1 554 . 48 HIS NE2 N 179.31 0.05 1 555 . 48 HIS CE1 C 137.03 0.1 1 556 . 48 HIS HE1 H 7.76 0.04 1 557 . 48 HIS ND1 N 209.69 0.05 1 558 . 49 GLU CA C 58.99 0.1 1 559 . 49 GLU HA H 4.08 0.04 1 560 . 49 GLU CB C 29.06 0.1 1 561 . 49 GLU HB2 H 2.05 0.04 2 562 . 49 GLU CG C 36.09 0.1 1 563 . 49 GLU HG2 H 2.33 0.04 2 564 . 49 GLU C C 176.97 0.1 1 565 . 50 ASN N N 117.14 0.05 1 566 . 50 ASN H H 9.00 0.04 1 567 . 50 ASN CA C 53.06 0.1 1 568 . 50 ASN HA H 4.59 0.04 1 569 . 50 ASN CB C 37.41 0.1 1 570 . 50 ASN HB3 H 2.98 0.04 2 571 . 50 ASN HB2 H 3.18 0.04 2 572 . 50 ASN CG C 177.40 0.1 1 573 . 50 ASN ND2 N 110.70 0.05 1 574 . 50 ASN HD21 H 7.53 0.04 1 575 . 50 ASN HD22 H 6.80 0.04 1 576 . 50 ASN C C 176.08 0.1 1 577 . 51 GLY N N 107.59 0.05 1 578 . 51 GLY H H 8.34 0.04 1 579 . 51 GLY CA C 45.18 0.1 1 580 . 51 GLY HA3 H 3.70 0.04 1 581 . 51 GLY HA2 H 4.22 0.04 1 582 . 51 GLY C C 173.76 0.1 1 583 . 52 GLU N N 120.73 0.05 1 584 . 52 GLU H H 7.82 0.04 1 585 . 52 GLU CA C 53.90 0.1 1 586 . 52 GLU HA H 4.65 0.04 1 587 . 52 GLU CB C 30.58 0.1 1 588 . 52 GLU HB3 H 1.92 0.04 2 589 . 52 GLU HB2 H 2.18 0.04 2 590 . 52 GLU CG C 36.42 0.1 1 591 . 52 GLU HG2 H 2.25 0.04 2 592 . 53 PRO CA C 62.34 0.1 1 593 . 53 PRO HA H 5.12 0.04 1 594 . 53 PRO CB C 31.69 0.1 1 595 . 53 PRO HB3 H 1.88 0.04 2 596 . 53 PRO HB2 H 1.92 0.04 2 597 . 53 PRO CG C 27.01 0.1 1 598 . 53 PRO HG3 H 1.84 0.04 2 599 . 53 PRO HG2 H 2.02 0.04 2 600 . 53 PRO C C 176.25 0.1 1 601 . 54 HIS N N 119.93 0.05 1 602 . 54 HIS H H 9.08 0.04 1 603 . 54 HIS CA C 54.98 0.1 1 604 . 54 HIS HA H 5.06 0.04 1 605 . 54 HIS CB C 34.19 0.1 1 606 . 54 HIS HB3 H 3.01 0.04 1 607 . 54 HIS HB2 H 2.67 0.04 1 608 . 54 HIS CD2 C 118.95 0.1 1 609 . 54 HIS HD2 H 6.66 0.04 1 610 . 54 HIS NE2 N 187.35 0.05 1 611 . 54 HIS CE1 C 137.64 0.1 1 612 . 54 HIS HE1 H 7.62 0.04 1 613 . 54 HIS ND1 N 226.84 0.05 1 614 . 54 HIS C C 173.83 0.1 1 615 . 55 LEU N N 120.79 0.05 1 616 . 55 LEU H H 8.07 0.04 1 617 . 55 LEU CA C 53.17 0.1 1 618 . 55 LEU HA H 5.19 0.04 1 619 . 55 LEU CB C 45.80 0.1 1 620 . 55 LEU HB3 H 1.40 0.04 2 621 . 55 LEU HB2 H 1.44 0.04 2 622 . 55 LEU CG C 27.06 0.1 1 623 . 55 LEU HG H 1.37 0.04 1 624 . 55 LEU CD1 C 25.16 0.1 1 625 . 55 LEU HD1 H 0.52 0.04 1 626 . 55 LEU CD2 C 25.17 0.1 1 627 . 55 LEU HD2 H 0.56 0.04 1 628 . 55 LEU C C 174.94 0.1 1 629 . 56 HIS N N 124.76 0.05 1 630 . 56 HIS H H 9.27 0.04 1 631 . 56 HIS CA C 54.37 0.1 1 632 . 56 HIS HA H 5.71 0.04 1 633 . 56 HIS CB C 33.03 0.1 1 634 . 56 HIS HB3 H 3.18 0.04 2 635 . 56 HIS HB2 H 3.23 0.04 2 636 . 56 HIS CD2 C 119.80 0.1 1 637 . 56 HIS HD2 H 6.88 0.04 1 638 . 56 HIS NE2 N 185.68 0.05 1 639 . 56 HIS CE1 C 138.83 0.1 1 640 . 56 HIS HE1 H 7.88 0.04 1 641 . 56 HIS ND1 N 221.36 0.05 1 642 . 56 HIS C C 175.00 0.1 1 643 . 57 ILE N N 121.50 0.05 1 644 . 57 ILE H H 9.59 0.04 1 645 . 57 ILE CA C 61.24 0.1 1 646 . 57 ILE HA H 5.09 0.04 1 647 . 57 ILE CB C 41.90 0.1 1 648 . 57 ILE HB H 1.99 0.04 1 649 . 57 ILE CG1 C 26.54 0.1 1 650 . 57 ILE HG12 H 1.69 0.04 2 651 . 57 ILE CD1 C 13.74 0.1 1 652 . 57 ILE HD1 H 0.71 0.04 1 653 . 57 ILE CG2 C 16.74 0.1 1 654 . 57 ILE HG2 H 0.72 0.04 1 655 . 57 ILE C C 173.85 0.1 1 656 . 58 LEU N N 128.53 0.05 1 657 . 58 LEU H H 8.68 0.04 1 658 . 58 LEU CA C 52.91 0.1 1 659 . 58 LEU HA H 5.54 0.04 1 660 . 58 LEU CB C 46.20 0.1 1 661 . 58 LEU HB3 H 1.38 0.04 1 662 . 58 LEU HB2 H 1.86 0.04 1 663 . 58 LEU CG C 28.52 0.1 1 664 . 58 LEU HG H 1.56 0.04 1 665 . 58 LEU CD1 C 27.48 0.1 1 666 . 58 LEU HD1 H 1.12 0.04 1 667 . 58 LEU CD2 C 22.86 0.1 1 668 . 58 LEU HD2 H 0.74 0.04 1 669 . 58 LEU C C 175.46 0.1 1 670 . 59 ILE N N 123.91 0.05 1 671 . 59 ILE H H 9.09 0.04 1 672 . 59 ILE CA C 60.21 0.1 1 673 . 59 ILE HA H 4.83 0.04 1 674 . 59 ILE CB C 42.08 0.1 1 675 . 59 ILE HB H 1.44 0.04 1 676 . 59 ILE CG1 C 27.42 0.1 1 677 . 59 ILE HG13 H 0.62 0.04 2 678 . 59 ILE HG12 H 1.55 0.04 2 679 . 59 ILE CD1 C 16.22 0.1 1 680 . 59 ILE HD1 H 0.74 0.04 1 681 . 59 ILE CG2 C 16.37 0.1 1 682 . 59 ILE HG2 H 0.08 0.04 1 683 . 59 ILE C C 174.62 0.1 1 684 . 60 GLN N N 124.46 0.05 1 685 . 60 GLN H H 9.25 0.04 1 686 . 60 GLN CA C 54.86 0.1 1 687 . 60 GLN HA H 5.53 0.04 1 688 . 60 GLN CB C 32.35 0.1 1 689 . 60 GLN HB3 H 2.26 0.04 2 690 . 60 GLN HB2 H 2.40 0.04 2 691 . 60 GLN CG C 34.69 0.1 1 692 . 60 GLN HG3 H 2.44 0.04 2 693 . 60 GLN HG2 H 2.48 0.04 2 694 . 60 GLN CD C 178.75 0.1 1 695 . 60 GLN NE2 N 109.94 0.05 1 696 . 60 GLN HE21 H 7.14 0.04 1 697 . 60 GLN HE22 H 6.47 0.04 1 698 . 60 GLN C C 175.56 0.1 1 699 . 61 PHE N N 125.39 0.05 1 700 . 61 PHE H H 9.49 0.04 1 701 . 61 PHE CA C 58.00 0.1 1 702 . 61 PHE HA H 5.31 0.04 1 703 . 61 PHE CB C 42.28 0.1 1 704 . 61 PHE HB3 H 3.44 0.04 1 705 . 61 PHE HB2 H 3.62 0.04 1 706 . 61 PHE CD1 C 132.62 0.1 3 707 . 61 PHE HD1 H 7.41 0.04 3 708 . 61 PHE CE1 C 130.95 0.1 3 709 . 61 PHE HE1 H 7.11 0.04 3 710 . 61 PHE CZ C 127.59 0.1 1 711 . 61 PHE HZ H 6.71 0.04 1 712 . 61 PHE C C 175.30 0.1 1 713 . 62 GLU N N 120.09 0.05 1 714 . 62 GLU H H 8.93 0.04 1 715 . 62 GLU CA C 57.98 0.1 1 716 . 62 GLU HA H 4.15 0.04 1 717 . 62 GLU CB C 30.58 0.1 1 718 . 62 GLU HB3 H 2.00 0.04 1 719 . 62 GLU HB2 H 2.27 0.04 1 720 . 62 GLU CG C 36.32 0.1 1 721 . 62 GLU HG3 H 2.35 0.04 2 722 . 62 GLU HG2 H 2.41 0.04 2 723 . 62 GLU C C 176.00 0.1 1 724 . 63 GLY N N 108.23 0.05 1 725 . 63 GLY H H 7.70 0.04 1 726 . 63 GLY CA C 43.04 0.1 1 727 . 63 GLY HA3 H 4.27 0.04 1 728 . 63 GLY HA2 H 3.83 0.04 1 729 . 63 GLY C C 171.54 0.1 1 730 . 64 LYS N N 115.25 0.05 1 731 . 64 LYS H H 8.23 0.04 1 732 . 64 LYS CA C 57.18 0.1 1 733 . 64 LYS HA H 3.85 0.04 1 734 . 64 LYS CB C 33.02 0.1 1 735 . 64 LYS HB3 H 1.24 0.04 1 736 . 64 LYS HB2 H 1.68 0.04 1 737 . 64 LYS CG C 26.23 0.1 1 738 . 64 LYS HG3 H 1.18 0.04 2 739 . 64 LYS HG2 H 1.53 0.04 2 740 . 64 LYS CD C 29.80 0.1 1 741 . 64 LYS HD3 H 1.54 0.04 2 742 . 64 LYS HD2 H 1.61 0.04 2 743 . 64 LYS CE C 41.69 0.1 1 744 . 64 LYS HE2 H 2.99 0.04 2 745 . 64 LYS C C 176.19 0.1 1 746 . 65 TYR N N 124.59 0.05 1 747 . 65 TYR H H 8.29 0.04 1 748 . 65 TYR CA C 55.62 0.1 1 749 . 65 TYR HA H 4.62 0.04 1 750 . 65 TYR CB C 38.69 0.1 1 751 . 65 TYR HB3 H 2.29 0.04 1 752 . 65 TYR HB2 H 1.85 0.04 1 753 . 65 TYR CD1 C 131.58 0.1 3 754 . 65 TYR HD1 H 6.54 0.04 3 755 . 65 TYR CE1 C 117.09 0.1 3 756 . 65 TYR HE1 H 6.23 0.04 3 757 . 65 TYR C C 175.16 0.1 1 758 . 66 ASN N N 132.65 0.05 1 759 . 66 ASN H H 8.68 0.04 1 760 . 66 ASN CA C 49.87 0.1 1 761 . 66 ASN HA H 5.38 0.04 1 762 . 66 ASN CB C 38.49 0.1 1 763 . 66 ASN HB3 H 2.35 0.04 1 764 . 66 ASN HB2 H 2.68 0.04 1 765 . 66 ASN CG C 175.17 0.1 1 766 . 66 ASN ND2 N 110.26 0.05 1 767 . 66 ASN HD21 H 6.93 0.04 1 768 . 66 ASN HD22 H 6.68 0.04 1 769 . 66 ASN C C 170.96 0.1 1 770 . 67 CYS N N 126.51 0.05 1 771 . 67 CYS H H 8.43 0.04 1 772 . 67 CYS CA C 58.54 0.1 1 773 . 67 CYS HA H 4.00 0.04 1 774 . 67 CYS CB C 28.17 0.1 1 775 . 67 CYS HB3 H 2.89 0.04 2 776 . 67 CYS HB2 H 2.94 0.04 2 777 . 67 CYS C C 174.33 0.1 1 778 . 68 THR N N 117.03 0.05 1 779 . 68 THR H H 8.44 0.04 1 780 . 68 THR CA C 60.70 0.1 1 781 . 68 THR HA H 5.02 0.04 1 782 . 68 THR CB C 69.42 0.1 1 783 . 68 THR HB H 4.70 0.04 1 784 . 68 THR CG2 C 21.09 0.1 1 785 . 68 THR HG2 H 1.03 0.04 1 786 . 68 THR C C 173.72 0.1 1 787 . 69 ASN N N 121.03 0.05 1 788 . 69 ASN H H 7.78 0.04 1 789 . 69 ASN CA C 51.42 0.1 1 790 . 69 ASN HA H 5.11 0.04 1 791 . 69 ASN CB C 39.98 0.1 1 792 . 69 ASN HB3 H 2.96 0.04 2 793 . 69 ASN HB2 H 3.11 0.04 2 794 . 69 ASN ND2 N 111.51 0.05 1 795 . 69 ASN HD21 H 7.86 0.04 1 796 . 69 ASN HD22 H 7.19 0.04 1 797 . 69 ASN C C 175.29 0.1 1 798 . 70 GLN N N 124.62 0.05 1 799 . 70 GLN H H 9.19 0.04 1 800 . 70 GLN CA C 57.95 0.1 1 801 . 70 GLN HA H 3.48 0.04 1 802 . 70 GLN CB C 28.18 0.1 1 803 . 70 GLN HB3 H 1.51 0.04 2 804 . 70 GLN HB2 H 1.64 0.04 2 805 . 70 GLN CG C 33.65 0.1 1 806 . 70 GLN HG3 H 1.75 0.04 2 807 . 70 GLN HG2 H 1.90 0.04 2 808 . 70 GLN CD C 179.96 0.1 1 809 . 70 GLN NE2 N 111.91 0.05 1 810 . 70 GLN HE21 H 7.30 0.04 1 811 . 70 GLN HE22 H 6.91 0.04 1 812 . 70 GLN C C 176.56 0.1 1 813 . 71 ARG N N 116.70 0.05 1 814 . 71 ARG H H 8.21 0.04 1 815 . 71 ARG CA C 55.65 0.1 1 816 . 71 ARG HA H 4.68 0.04 1 817 . 71 ARG CB C 29.58 0.1 1 818 . 71 ARG HB3 H 2.10 0.04 1 819 . 71 ARG HB2 H 1.75 0.04 1 820 . 71 ARG CG C 27.42 0.1 1 821 . 71 ARG HG3 H 1.54 0.04 2 822 . 71 ARG HG2 H 1.61 0.04 2 823 . 71 ARG CD C 42.87 0.1 1 824 . 71 ARG HD2 H 3.12 0.04 2 825 . 71 ARG C C 178.18 0.1 1 826 . 72 PHE N N 121.75 0.05 1 827 . 72 PHE H H 7.90 0.04 1 828 . 72 PHE CA C 62.33 0.1 1 829 . 72 PHE HA H 3.81 0.04 1 830 . 72 PHE CB C 41.26 0.1 1 831 . 72 PHE HB3 H 2.38 0.04 1 832 . 72 PHE HB2 H 3.46 0.04 1 833 . 72 PHE CD1 C 131.29 0.1 3 834 . 72 PHE HD1 H 6.11 0.04 3 835 . 72 PHE CE1 C 130.85 0.1 3 836 . 72 PHE HE1 H 6.85 0.04 3 837 . 72 PHE CZ C 129.55 0.1 1 838 . 72 PHE HZ H 6.99 0.04 1 839 . 72 PHE C C 175.13 0.1 1 840 . 73 PHE N N 110.27 0.05 1 841 . 73 PHE H H 8.36 0.04 1 842 . 73 PHE CA C 56.43 0.1 1 843 . 73 PHE HA H 4.48 0.04 1 844 . 73 PHE CB C 39.67 0.1 1 845 . 73 PHE HB3 H 3.59 0.04 1 846 . 73 PHE HB2 H 2.81 0.04 1 847 . 73 PHE CD1 C 132.93 0.1 3 848 . 73 PHE HD1 H 7.18 0.04 3 849 . 73 PHE CE1 C 130.98 0.1 3 850 . 73 PHE HE1 H 7.34 0.04 3 851 . 73 PHE CZ C 128.38 0.1 1 852 . 73 PHE HZ H 6.80 0.04 1 853 . 73 PHE C C 174.78 0.1 1 854 . 74 ASP N N 122.71 0.05 1 855 . 74 ASP H H 7.57 0.04 1 856 . 74 ASP CA C 56.03 0.1 1 857 . 74 ASP HA H 5.16 0.04 1 858 . 74 ASP CB C 39.48 0.1 1 859 . 74 ASP HB3 H 2.52 0.04 1 860 . 74 ASP HB2 H 2.89 0.04 1 861 . 74 ASP C C 176.27 0.1 1 862 . 75 LEU N N 121.78 0.05 1 863 . 75 LEU H H 8.69 0.04 1 864 . 75 LEU CA C 52.85 0.1 1 865 . 75 LEU HA H 4.91 0.04 1 866 . 75 LEU CB C 44.55 0.1 1 867 . 75 LEU HB3 H 1.31 0.04 1 868 . 75 LEU HB2 H 1.57 0.04 1 869 . 75 LEU CG C 26.40 0.1 1 870 . 75 LEU HG H 1.91 0.04 1 871 . 75 LEU CD1 C 22.25 0.1 1 872 . 75 LEU HD1 H 0.66 0.04 1 873 . 75 LEU CD2 C 24.62 0.1 1 874 . 75 LEU HD2 H -0.03 0.04 1 875 . 75 LEU C C 176.57 0.1 1 876 . 76 VAL N N 118.42 0.05 1 877 . 76 VAL H H 9.16 0.04 1 878 . 76 VAL CA C 60.27 0.1 1 879 . 76 VAL HA H 4.70 0.04 1 880 . 76 VAL CB C 34.62 0.1 1 881 . 76 VAL HB H 1.96 0.04 1 882 . 76 VAL CG2 C 20.64 0.1 1 883 . 76 VAL HG2 H 0.80 0.04 1 884 . 76 VAL CG1 C 19.76 0.1 1 885 . 76 VAL HG1 H 0.72 0.04 1 886 . 76 VAL C C 176.20 0.1 1 887 . 77 SER N N 118.55 0.05 1 888 . 77 SER H H 8.38 0.04 1 889 . 77 SER CA C 55.26 0.1 1 890 . 77 SER HA H 4.98 0.04 1 891 . 77 SER CB C 63.79 0.1 1 892 . 77 SER HB3 H 4.00 0.04 2 893 . 77 SER HB2 H 4.09 0.04 2 894 . 78 PRO CA C 64.23 0.1 1 895 . 78 PRO HA H 4.61 0.04 1 896 . 78 PRO CB C 32.16 0.1 1 897 . 78 PRO HB3 H 2.06 0.04 2 898 . 78 PRO HB2 H 2.37 0.04 2 899 . 78 PRO CG C 27.11 0.1 1 900 . 78 PRO HG2 H 2.08 0.04 2 901 . 78 PRO CD C 50.73 0.1 1 902 . 78 PRO HD3 H 3.78 0.04 2 903 . 78 PRO HD2 H 3.99 0.04 2 904 . 78 PRO C C 177.77 0.1 1 905 . 79 THR N N 107.15 0.05 1 906 . 79 THR H H 7.83 0.04 1 907 . 79 THR CA C 61.47 0.1 1 908 . 79 THR HA H 4.43 0.04 1 909 . 79 THR CB C 69.50 0.1 1 910 . 79 THR HB H 4.38 0.04 1 911 . 79 THR CG2 C 21.97 0.1 1 912 . 79 THR HG2 H 1.19 0.04 1 913 . 79 THR C C 174.31 0.1 1 914 . 80 ARG N N 118.99 0.05 1 915 . 80 ARG H H 7.92 0.04 1 916 . 80 ARG CA C 55.45 0.1 1 917 . 80 ARG HA H 4.40 0.04 1 918 . 80 ARG CB C 30.60 0.1 1 919 . 80 ARG HB2 H 1.87 0.04 2 920 . 80 ARG CG C 26.66 0.1 1 921 . 80 ARG HG3 H 1.46 0.04 2 922 . 80 ARG HG2 H 1.65 0.04 2 923 . 80 ARG CD C 43.04 0.1 1 924 . 80 ARG HD2 H 3.16 0.04 2 925 . 81 SER CA C 58.18 0.1 1 926 . 81 SER HA H 4.37 0.04 1 927 . 81 SER CB C 62.38 0.1 1 928 . 81 SER HB2 H 3.90 0.04 2 929 . 81 SER C C 173.74 0.1 1 930 . 82 ALA N N 124.61 0.05 1 931 . 82 ALA H H 7.55 0.04 1 932 . 82 ALA CA C 51.43 0.1 1 933 . 82 ALA HA H 4.42 0.04 1 934 . 82 ALA CB C 21.01 0.1 1 935 . 82 ALA HB H 1.09 0.04 1 936 . 82 ALA C C 175.54 0.1 1 937 . 83 HIS N N 118.74 0.05 1 938 . 83 HIS H H 8.26 0.04 1 939 . 83 HIS CA C 54.32 0.1 1 940 . 83 HIS HA H 5.00 0.04 1 941 . 83 HIS CB C 32.46 0.1 1 942 . 83 HIS HB2 H 2.96 0.04 2 943 . 83 HIS CD2 C 119.28 0.1 1 944 . 83 HIS HD2 H 6.91 0.04 1 945 . 83 HIS NE2 N 183.75 0.05 1 946 . 83 HIS CE1 C 137.56 0.1 1 947 . 83 HIS HE1 H 7.96 0.04 1 948 . 83 HIS ND1 N 207.96 0.05 1 949 . 83 HIS C C 174.19 0.1 1 950 . 84 PHE N N 120.52 0.05 1 951 . 84 PHE H H 9.38 0.04 1 952 . 84 PHE CA C 56.92 0.1 1 953 . 84 PHE HA H 4.92 0.04 1 954 . 84 PHE CB C 40.12 0.1 1 955 . 84 PHE HB3 H 3.59 0.04 1 956 . 84 PHE HB2 H 2.77 0.04 1 957 . 84 PHE CD1 C 131.99 0.1 3 958 . 84 PHE HD1 H 7.17 0.04 3 959 . 84 PHE CE1 C 131.60 0.1 3 960 . 84 PHE HE1 H 7.37 0.04 3 961 . 84 PHE CZ C 130.16 0.1 1 962 . 84 PHE HZ H 7.52 0.04 1 963 . 84 PHE C C 174.17 0.1 1 964 . 85 HIS N N 125.57 0.05 1 965 . 85 HIS H H 9.13 0.04 1 966 . 85 HIS CA C 51.04 0.1 1 967 . 85 HIS HA H 5.62 0.04 1 968 . 85 HIS CB C 30.64 0.1 1 969 . 85 HIS HB3 H 3.35 0.04 1 970 . 85 HIS HB2 H 3.10 0.04 1 971 . 85 HIS CD2 C 121.31 0.1 1 972 . 85 HIS HD2 H 7.14 0.04 1 973 . 85 HIS NE2 N 182.57 0.05 1 974 . 85 HIS CE1 C 136.69 0.1 1 975 . 85 HIS HE1 H 8.54 0.04 1 976 . 85 HIS ND1 N 181.90 0.05 1 977 . 86 PRO CA C 61.55 0.1 1 978 . 86 PRO HA H 4.80 0.04 1 979 . 86 PRO CB C 29.41 0.1 1 980 . 86 PRO HB3 H -0.36 0.04 2 981 . 86 PRO HB2 H 1.01 0.04 2 982 . 86 PRO CD C 50.80 0.1 1 983 . 86 PRO HD3 H 3.76 0.04 2 984 . 86 PRO HD2 H 4.02 0.04 2 985 . 86 PRO C C 176.60 0.1 1 986 . 87 ASN N N 114.98 0.05 1 987 . 87 ASN H H 8.47 0.04 1 988 . 87 ASN CA C 53.22 0.1 1 989 . 87 ASN HA H 4.74 0.04 1 990 . 87 ASN CB C 39.51 0.1 1 991 . 87 ASN HB2 H 2.75 0.04 2 992 . 87 ASN ND2 N 112.77 0.05 1 993 . 87 ASN HD21 H 7.65 0.04 1 994 . 87 ASN HD22 H 7.03 0.04 1 995 . 87 ASN C C 174.96 0.1 1 996 . 88 ILE N N 126.28 0.05 1 997 . 88 ILE H H 8.54 0.04 1 998 . 88 ILE CA C 61.46 0.1 1 999 . 88 ILE HA H 4.46 0.04 1 1000 . 88 ILE CB C 40.38 0.1 1 1001 . 88 ILE HB H 1.93 0.04 1 1002 . 88 ILE CG1 C 27.14 0.1 1 1003 . 88 ILE HG13 H 0.81 0.04 2 1004 . 88 ILE HG12 H 1.66 0.04 2 1005 . 88 ILE CD1 C 14.48 0.1 1 1006 . 88 ILE HD1 H 1.30 0.04 1 1007 . 88 ILE CG2 C 18.40 0.1 1 1008 . 88 ILE HG2 H 1.14 0.04 1 1009 . 88 ILE C C 174.80 0.1 1 1010 . 89 GLN N N 124.85 0.05 1 1011 . 89 GLN H H 8.79 0.04 1 1012 . 89 GLN CA C 54.34 0.1 1 1013 . 89 GLN HA H 4.77 0.04 1 1014 . 89 GLN CB C 32.76 0.1 1 1015 . 89 GLN HB3 H 2.08 0.04 2 1016 . 89 GLN HB2 H 2.25 0.04 2 1017 . 89 GLN CG C 33.84 0.1 1 1018 . 89 GLN HG3 H 2.33 0.04 2 1019 . 89 GLN HG2 H 2.38 0.04 2 1020 . 89 GLN CD C 180.58 0.1 1 1021 . 89 GLN NE2 N 112.07 0.05 1 1022 . 89 GLN HE21 H 7.65 0.04 1 1023 . 89 GLN HE22 H 6.90 0.04 1 1024 . 89 GLN C C 174.96 0.1 1 1025 . 90 GLY N N 111.00 0.05 1 1026 . 90 GLY H H 8.86 0.04 1 1027 . 90 GLY CA C 43.90 0.1 1 1028 . 90 GLY HA3 H 3.12 0.04 1 1029 . 90 GLY HA2 H 4.22 0.04 1 1030 . 90 GLY C C 173.60 0.1 1 1031 . 91 ALA N N 125.99 0.05 1 1032 . 91 ALA H H 8.29 0.04 1 1033 . 91 ALA CA C 51.78 0.1 1 1034 . 91 ALA HA H 4.54 0.04 1 1035 . 91 ALA CB C 19.94 0.1 1 1036 . 91 ALA HB H 1.28 0.04 1 1037 . 91 ALA C C 178.07 0.1 1 1038 . 92 LYS N N 123.02 0.05 1 1039 . 92 LYS H H 9.07 0.04 1 1040 . 92 LYS CA C 57.26 0.1 1 1041 . 92 LYS HA H 4.34 0.04 1 1042 . 92 LYS CB C 33.00 0.1 1 1043 . 92 LYS HB3 H 1.89 0.04 2 1044 . 92 LYS HB2 H 1.93 0.04 2 1045 . 92 LYS CG C 24.98 0.1 1 1046 . 92 LYS HG2 H 1.49 0.04 2 1047 . 92 LYS CD C 28.84 0.1 1 1048 . 92 LYS HD2 H 1.67 0.04 2 1049 . 92 LYS CE C 41.69 0.1 1 1050 . 92 LYS HE2 H 2.93 0.04 2 1051 . 92 LYS C C 176.75 0.1 1 1052 . 93 SER N N 113.05 0.05 1 1053 . 93 SER H H 8.08 0.04 1 1054 . 93 SER CA C 56.67 0.1 1 1055 . 93 SER HA H 4.79 0.04 1 1056 . 93 SER CB C 64.99 0.1 1 1057 . 93 SER HB3 H 3.95 0.04 2 1058 . 93 SER HB2 H 4.15 0.04 2 1059 . 95 SER CA C 61.07 0.1 1 1060 . 95 SER HA H 4.27 0.04 1 1061 . 95 SER CB C 62.40 0.1 1 1062 . 95 SER HB2 H 4.04 0.04 2 1063 . 95 SER C C 176.57 0.1 1 1064 . 96 ASP N N 122.18 0.05 1 1065 . 96 ASP H H 7.83 0.04 1 1066 . 96 ASP CA C 56.75 0.1 1 1067 . 96 ASP HA H 4.49 0.04 1 1068 . 96 ASP CB C 40.76 0.1 1 1069 . 96 ASP HB3 H 2.89 0.04 1 1070 . 96 ASP HB2 H 2.72 0.04 1 1071 . 96 ASP C C 178.40 0.1 1 1072 . 97 VAL N N 118.27 0.05 1 1073 . 97 VAL H H 7.58 0.04 1 1074 . 97 VAL CA C 64.96 0.1 1 1075 . 97 VAL HA H 3.98 0.04 1 1076 . 97 VAL CB C 31.73 0.1 1 1077 . 97 VAL HB H 2.34 0.04 1 1078 . 97 VAL CG2 C 21.79 0.1 1 1079 . 97 VAL HG2 H 0.93 0.04 1 1080 . 97 VAL CG1 C 21.88 0.1 1 1081 . 97 VAL HG1 H 1.01 0.04 1 1082 . 97 VAL C C 176.78 0.1 1 1083 . 98 LYS N N 121.16 0.05 1 1084 . 98 LYS H H 7.94 0.04 1 1085 . 98 LYS CA C 59.30 0.1 1 1086 . 98 LYS HA H 3.82 0.04 1 1087 . 98 LYS CB C 32.10 0.1 1 1088 . 98 LYS HB2 H 1.92 0.04 2 1089 . 98 LYS CG C 24.76 0.1 1 1090 . 98 LYS HG2 H 1.43 0.04 2 1091 . 98 LYS CD C 28.82 0.1 1 1092 . 98 LYS HD2 H 1.61 0.04 2 1093 . 98 LYS CE C 41.83 0.1 1 1094 . 98 LYS HE2 H 2.97 0.04 2 1095 . 98 LYS C C 177.70 0.1 1 1096 . 99 SER N N 112.50 0.05 1 1097 . 99 SER H H 8.19 0.04 1 1098 . 99 SER CA C 61.20 0.1 1 1099 . 99 SER HA H 4.18 0.04 1 1100 . 99 SER CB C 62.49 0.1 1 1101 . 99 SER HB2 H 3.92 0.04 2 1102 . 99 SER C C 176.23 0.1 1 1103 . 100 TYR N N 121.12 0.05 1 1104 . 100 TYR H H 7.57 0.04 1 1105 . 100 TYR CA C 60.82 0.1 1 1106 . 100 TYR HA H 4.18 0.04 1 1107 . 100 TYR CB C 38.72 0.1 1 1108 . 100 TYR HB3 H 3.07 0.04 2 1109 . 100 TYR HB2 H 3.14 0.04 2 1110 . 100 TYR CD1 C 132.85 0.1 3 1111 . 100 TYR HD1 H 6.98 0.04 3 1112 . 100 TYR CE1 C 117.65 0.1 3 1113 . 100 TYR HE1 H 6.67 0.04 3 1114 . 100 TYR C C 178.50 0.1 1 1115 . 101 ILE N N 121.08 0.05 1 1116 . 101 ILE H H 8.24 0.04 1 1117 . 101 ILE CA C 64.03 0.1 1 1118 . 101 ILE HA H 3.47 0.04 1 1119 . 101 ILE CB C 36.59 0.1 1 1120 . 101 ILE HB H 1.87 0.04 1 1121 . 101 ILE CG1 C 28.44 0.1 1 1122 . 101 ILE HG13 H 0.97 0.04 2 1123 . 101 ILE HG12 H 1.13 0.04 2 1124 . 101 ILE CD1 C 12.65 0.1 1 1125 . 101 ILE HD1 H 0.30 0.04 1 1126 . 101 ILE CG2 C 17.26 0.1 1 1127 . 101 ILE HG2 H 0.54 0.04 1 1128 . 101 ILE C C 177.11 0.1 1 1129 . 102 ASP N N 118.83 0.05 1 1130 . 102 ASP H H 7.89 0.04 1 1131 . 102 ASP CA C 55.11 0.1 1 1132 . 102 ASP HA H 4.40 0.04 1 1133 . 102 ASP CB C 40.71 0.1 1 1134 . 102 ASP HB3 H 2.56 0.04 2 1135 . 102 ASP HB2 H 2.67 0.04 2 1136 . 102 ASP C C 176.61 0.1 1 1137 . 103 LYS N N 120.79 0.05 1 1138 . 103 LYS H H 7.08 0.04 1 1139 . 103 LYS CA C 57.66 0.1 1 1140 . 103 LYS HA H 4.04 0.04 1 1141 . 103 LYS CB C 32.99 0.1 1 1142 . 103 LYS HB2 H 1.74 0.04 2 1143 . 103 LYS CG C 24.37 0.1 1 1144 . 103 LYS HG3 H 1.44 0.04 2 1145 . 103 LYS HG2 H 1.49 0.04 2 1146 . 103 LYS CD C 29.27 0.1 1 1147 . 103 LYS HD2 H 1.58 0.04 2 1148 . 103 LYS CE C 41.57 0.1 1 1149 . 103 LYS HE3 H 2.86 0.04 2 1150 . 103 LYS HE2 H 2.92 0.04 2 1151 . 103 LYS C C 175.89 0.1 1 1152 . 104 ASP N N 125.43 0.05 1 1153 . 104 ASP H H 8.42 0.04 1 1154 . 104 ASP CA C 52.33 0.1 1 1155 . 104 ASP HA H 4.84 0.04 1 1156 . 104 ASP CB C 42.16 0.1 1 1157 . 104 ASP HB3 H 2.71 0.04 2 1158 . 104 ASP HB2 H 2.74 0.04 2 1159 . 104 ASP C C 175.10 0.1 1 1160 . 105 GLY N N 107.19 0.05 1 1161 . 105 GLY H H 8.22 0.04 1 1162 . 105 GLY CA C 45.31 0.1 1 1163 . 105 GLY HA3 H 3.79 0.04 1 1164 . 105 GLY HA2 H 4.15 0.04 1 1165 . 105 GLY C C 172.85 0.1 1 1166 . 106 ASP N N 127.23 0.05 1 1167 . 106 ASP H H 9.01 0.04 1 1168 . 106 ASP CA C 53.18 0.1 1 1169 . 106 ASP HA H 4.88 0.04 1 1170 . 106 ASP CB C 38.82 0.1 1 1171 . 106 ASP HB3 H 2.54 0.04 2 1172 . 106 ASP HB2 H 3.52 0.04 2 1173 . 106 ASP C C 174.89 0.1 1 1174 . 107 VAL N N 115.65 0.05 1 1175 . 107 VAL H H 7.76 0.04 1 1176 . 107 VAL CA C 58.64 0.1 1 1177 . 107 VAL HA H 5.66 0.04 1 1178 . 107 VAL CB C 36.98 0.1 1 1179 . 107 VAL HB H 2.00 0.04 1 1180 . 107 VAL CG2 C 21.71 0.1 1 1181 . 107 VAL HG2 H 0.80 0.04 1 1182 . 107 VAL CG1 C 18.72 0.1 1 1183 . 107 VAL HG1 H 0.90 0.04 1 1184 . 107 VAL C C 173.92 0.1 1 1185 . 108 LEU N N 124.27 0.05 1 1186 . 108 LEU H H 8.87 0.04 1 1187 . 108 LEU CA C 54.85 0.1 1 1188 . 108 LEU HA H 4.73 0.04 1 1189 . 108 LEU CB C 46.85 0.1 1 1190 . 108 LEU HB3 H 1.57 0.04 1 1191 . 108 LEU HB2 H 1.37 0.04 1 1192 . 108 LEU CG C 27.66 0.1 1 1193 . 108 LEU HG H 1.53 0.04 1 1194 . 108 LEU CD1 C 26.91 0.1 1 1195 . 108 LEU HD1 H 0.83 0.04 1 1196 . 108 LEU CD2 C 23.23 0.1 1 1197 . 108 LEU HD2 H 1.10 0.04 1 1198 . 108 LEU C C 173.92 0.1 1 1199 . 109 GLU N N 125.15 0.05 1 1200 . 109 GLU H H 8.87 0.04 1 1201 . 109 GLU CA C 54.50 0.1 1 1202 . 109 GLU HA H 5.30 0.04 1 1203 . 109 GLU CB C 33.72 0.1 1 1204 . 109 GLU HB2 H 2.10 0.04 2 1205 . 109 GLU CG C 36.46 0.1 1 1206 . 109 GLU HG3 H 2.21 0.04 2 1207 . 109 GLU HG2 H 2.26 0.04 2 1208 . 109 GLU C C 174.30 0.1 1 1209 . 110 TRP N N 124.51 0.05 1 1210 . 110 TRP H H 8.83 0.04 1 1211 . 110 TRP CA C 57.31 0.1 1 1212 . 110 TRP HA H 4.56 0.04 1 1213 . 110 TRP CB C 33.99 0.1 1 1214 . 110 TRP HB2 H 3.01 0.04 2 1215 . 110 TRP CD1 C 127.50 0.1 1 1216 . 110 TRP HD1 H 7.38 0.04 1 1217 . 110 TRP NE1 N 129.16 0.05 1 1218 . 110 TRP HE1 H 10.17 0.04 1 1219 . 110 TRP CZ2 C 114.25 0.1 1 1220 . 110 TRP HZ2 H 7.51 0.04 1 1221 . 110 TRP CH2 C 124.24 0.1 1 1222 . 110 TRP HH2 H 7.24 0.04 1 1223 . 110 TRP CZ3 C 120.36 0.1 1 1224 . 110 TRP HZ3 H 6.59 0.04 1 1225 . 110 TRP CE3 C 120.47 0.1 1 1226 . 110 TRP HE3 H 7.21 0.04 1 1227 . 110 TRP C C 174.62 0.1 1 1228 . 111 GLY N N 113.64 0.05 1 1229 . 111 GLY H H 7.96 0.04 1 1230 . 111 GLY CA C 44.36 0.1 1 1231 . 111 GLY HA3 H 3.07 0.04 1 1232 . 111 GLY HA2 H 4.21 0.04 1 1233 . 111 GLY C C 174.96 0.1 1 1234 . 112 THR N N 116.32 0.05 1 1235 . 112 THR H H 8.06 0.04 1 1236 . 112 THR CA C 61.34 0.1 1 1237 . 112 THR HA H 4.56 0.04 1 1238 . 112 THR CB C 71.61 0.1 1 1239 . 112 THR HB H 3.77 0.04 1 1240 . 112 THR CG2 C 21.06 0.1 1 1241 . 112 THR HG2 H 1.10 0.04 1 1242 . 112 THR C C 172.38 0.1 1 1243 . 113 PHE N N 129.20 0.05 1 1244 . 113 PHE H H 8.17 0.04 1 1245 . 113 PHE CA C 57.41 0.1 1 1246 . 113 PHE HA H 3.79 0.04 1 1247 . 113 PHE CB C 37.97 0.1 1 1248 . 113 PHE HB3 H 1.69 0.04 1 1249 . 113 PHE HB2 H 1.90 0.04 1 1250 . 113 PHE CD1 C 131.76 0.1 3 1251 . 113 PHE HD1 H 6.70 0.04 3 1252 . 113 PHE CE1 C 130.90 0.1 3 1253 . 113 PHE HE1 H 7.10 0.04 3 1254 . 113 PHE CZ C 129.32 0.1 1 1255 . 113 PHE HZ H 7.13 0.04 1 1256 . 113 PHE C C 174.73 0.1 1 1257 . 114 GLN N N 127.43 0.05 1 1258 . 114 GLN H H 9.29 0.04 1 1259 . 114 GLN CA C 53.87 0.1 1 1260 . 114 GLN HA H 4.17 0.04 1 1261 . 114 GLN CB C 29.59 0.1 1 1262 . 114 GLN HB3 H 1.76 0.04 2 1263 . 114 GLN HB2 H 1.85 0.04 2 1264 . 114 GLN CG C 33.53 0.1 1 1265 . 114 GLN HG2 H 2.18 0.04 2 1266 . 114 GLN NE2 N 114.75 0.05 1 1267 . 114 GLN HE21 H 7.49 0.04 1 1268 . 114 GLN HE22 H 6.97 0.04 1 1269 . 114 GLN C C 174.71 0.1 1 1270 . 115 ILE N N 123.52 0.05 1 1271 . 115 ILE H H 8.13 0.04 1 1272 . 115 ILE CA C 60.60 0.1 1 1273 . 115 ILE HA H 3.97 0.04 1 1274 . 115 ILE CB C 39.09 0.1 1 1275 . 115 ILE HB H 1.78 0.04 1 1276 . 115 ILE CG1 C 27.29 0.1 1 1277 . 115 ILE HG13 H 1.42 0.04 2 1278 . 115 ILE HG12 H 1.14 0.04 2 1279 . 115 ILE CD1 C 13.24 0.1 1 1280 . 115 ILE HD1 H 0.87 0.04 1 1281 . 115 ILE CG2 C 22.35 0.1 1 1282 . 115 ILE HG2 H 0.89 0.04 1 1283 . 115 ILE C C 173.59 0.1 1 1284 . 116 ASP N N 124.22 0.05 1 1285 . 116 ASP H H 8.29 0.04 1 1286 . 116 ASP CA C 54.33 0.1 1 1287 . 116 ASP HA H 4.60 0.04 1 1288 . 116 ASP CB C 41.26 0.1 1 1289 . 116 ASP HB3 H 2.65 0.04 2 1290 . 116 ASP HB2 H 2.72 0.04 2 1291 . 116 ASP C C 176.52 0.1 1 1292 . 117 GLY N N 109.73 0.05 1 1293 . 117 GLY H H 8.36 0.04 1 1294 . 117 GLY CA C 45.31 0.1 1 1295 . 117 GLY HA2 H 3.94 0.04 2 1296 . 117 GLY C C 173.81 0.1 1 1297 . 118 ARG N N 125.62 0.05 1 1298 . 118 ARG H H 8.01 0.04 1 1299 . 118 ARG CA C 57.26 0.1 1 1300 . 118 ARG HA H 4.19 0.04 1 1301 . 118 ARG CB C 31.25 0.1 1 1302 . 118 ARG HB3 H 1.75 0.04 2 1303 . 118 ARG HB2 H 1.88 0.04 2 1304 . 118 ARG CG C 27.10 0.1 1 1305 . 118 ARG HG2 H 1.60 0.04 2 1306 . 118 ARG CD C 43.26 0.1 1 1307 . 118 ARG HD2 H 3.20 0.04 2 stop_ save_ ######################## # Coupling constants # ######################## save_Jhnha _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $cond_H2O _Spectrometer_frequency_1H 600 _Mol_system_component_name 'NTD-Rep, rep4-121' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 PHE H 4 PHE HA 4.85 . . 2.0 2 3JHNHA 6 ILE H 6 ILE HA 9.44 . . 1.0 3 3JHNHA 7 LYS H 7 LYS HA 7.68 . . 3.0 4 3JHNHA 8 ALA H 8 ALA HA 7.36 . . 1.0 5 3JHNHA 11 TYR H 11 TYR HA 9.47 . . 1.0 6 3JHNHA 12 PHE H 12 PHE HA 9.17 . . 1.0 7 3JHNHA 13 LEU H 13 LEU HA 10.80 . . 2.0 8 3JHNHA 14 THR H 14 THR HA 9.39 . . 1.0 9 3JHNHA 15 TYR H 15 TYR HA 9.53 . . 1.0 10 3JHNHA 17 LYS H 17 LYS HA 7.79 . . 1.5 11 3JHNHA 18 CYS H 18 CYS HA 9.50 . . 1.0 12 3JHNHA 19 ASP H 19 ASP HA 8.65 . . 1.0 13 3JHNHA 20 LEU H 20 LEU HA 4.48 . . 1.5 14 3JHNHA 21 THR H 21 THR HA 7.12 . . 1.0 15 3JHNHA 22 LYS H 22 LYS HA 4.48 . . 2.0 16 3JHNHA 23 GLU H 23 GLU HA 4.17 . . 1.0 17 3JHNHA 24 ASN H 24 ASN HA 5.17 . . 1.0 18 3JHNHA 25 ALA H 25 ALA HA 4.14 . . 1.5 19 3JHNHA 26 LEU H 26 LEU HA 3.13 . . 2.5 20 3JHNHA 27 SER H 27 SER HA 3.02 . . 3.0 21 3JHNHA 28 GLN H 28 GLN HA 5.52 . . 1.0 22 3JHNHA 29 ILE H 29 ILE HA 5.04 . . 1.0 23 3JHNHA 30 THR H 30 THR HA 4.25 . . 1.0 24 3JHNHA 31 ASN H 31 ASN HA 6.87 . . 1.0 25 3JHNHA 32 LEU H 32 LEU HA 5.47 . . 1.0 26 3JHNHA 33 GLN H 33 GLN HA 6.22 . . 2.0 27 3JHNHA 34 THR H 34 THR HA 6.94 . . 1.5 28 3JHNHA 36 THR H 36 THR HA 9.35 . . 1.0 29 3JHNHA 37 ASN H 37 ASN HA 3.81 . . 2.0 30 3JHNHA 38 LYS H 38 LYS HA 7.54 . . 1.0 31 3JHNHA 39 LEU H 39 LEU HA 8.60 . . 1.0 32 3JHNHA 40 PHE H 40 PHE HA 8.33 . . 1.0 33 3JHNHA 41 ILE H 41 ILE HA 8.26 . . 1.0 34 3JHNHA 42 LYS H 42 LYS HA 8.34 . . 2.0 35 3JHNHA 43 ILE H 43 ILE HA 9.25 . . 1.0 36 3JHNHA 44 CYS H 44 CYS HA 8.93 . . 1.0 37 3JHNHA 45 ARG H 45 ARG HA 9.96 . . 1.0 38 3JHNHA 46 GLU H 46 GLU HA 9.02 . . 1.0 39 3JHNHA 47 LEU H 47 LEU HA 8.22 . . 1.0 40 3JHNHA 48 HIS H 48 HIS HA 8.26 . . 1.0 41 3JHNHA 50 ASN H 50 ASN HA 7.47 . . 1.0 42 3JHNHA 54 HIS H 54 HIS HA 9.60 . . 1.0 43 3JHNHA 55 LEU H 55 LEU HA 8.04 . . 2.0 44 3JHNHA 56 HIS H 56 HIS HA 9.56 . . 1.0 45 3JHNHA 57 ILE H 57 ILE HA 8.63 . . 1.0 46 3JHNHA 58 LEU H 58 LEU HA 9.13 . . 1.0 47 3JHNHA 59 ILE H 59 ILE HA 9.66 . . 1.0 48 3JHNHA 60 GLN H 60 GLN HA 8.71 . . 1.0 49 3JHNHA 61 PHE H 61 PHE HA 9.13 . . 2.0 50 3JHNHA 62 GLU H 62 GLU HA 4.82 . . 1.0 51 3JHNHA 64 LYS H 64 LYS HA 5.25 . . 1.0 52 3JHNHA 65 TYR H 65 TYR HA 8.94 . . 1.0 53 3JHNHA 68 THR H 68 THR HA 10.20 . . 2.0 54 3JHNHA 71 ARG H 71 ARG HA 9.46 . . 1.0 55 3JHNHA 73 PHE H 73 PHE HA 10.97 . . 3.0 56 3JHNHA 74 ASP H 74 ASP HA 3.54 . . 2.0 57 3JHNHA 75 LEU H 75 LEU HA 9.80 . . 1.0 58 3JHNHA 76 VAL H 76 VAL HA 9.00 . . 1.0 59 3JHNHA 77 SER H 77 SER HA 6.98 . . 1.0 60 3JHNHA 84 PHE H 84 PHE HA 8.66 . . 2.0 61 3JHNHA 85 HIS H 85 HIS HA 9.00 . . 1.0 62 3JHNHA 87 ASN H 87 ASN HA 9.70 . . 2.0 63 3JHNHA 88 ILE H 88 ILE HA 9.54 . . 2.0 64 3JHNHA 89 GLN H 89 GLN HA 9.31 . . 1.0 65 3JHNHA 91 ALA H 91 ALA HA 5.38 . . 2.5 66 3JHNHA 97 VAL H 97 VAL HA 6.96 . . 1.5 67 3JHNHA 98 LYS H 98 LYS HA 4.82 . . 1.0 68 3JHNHA 99 SER H 99 SER HA 4.49 . . 2.0 69 3JHNHA 100 TYR H 100 TYR HA 6.49 . . 2.0 70 3JHNHA 101 ILE H 101 ILE HA 5.43 . . 1.0 71 3JHNHA 102 ASP H 102 ASP HA 5.89 . . 1.0 72 3JHNHA 103 LYS H 103 LYS HA 4.52 . . 2.0 73 3JHNHA 104 ASP H 104 ASP HA 9.16 . . 2.0 74 3JHNHA 106 ASP H 106 ASP HA 8.57 . . 2.0 75 3JHNHA 107 VAL H 107 VAL HA 10.92 . . 2.0 76 3JHNHA 108 LEU H 108 LEU HA 8.60 . . 1.0 77 3JHNHA 109 GLU H 109 GLU HA 9.09 . . 1.0 78 3JHNHA 110 TRP H 110 TRP HA 8.75 . . 1.0 79 3JHNHA 112 THR H 112 THR HA 9.35 . . 1.0 80 3JHNHA 113 PHE H 113 PHE HA 4.40 . . 2.5 81 3JHNHA 114 GLN H 114 GLN HA 8.95 . . 1.0 82 3JHNHA 115 ILE H 115 ILE HA 8.13 . . 1.0 83 3JHNHA 116 ASP H 116 ASP HA 6.58 . . 1.0 84 3JHNHA 118 ARG H 118 ARG HA 7.91 . . 1.0 stop_ save_