data_4880 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the N-terminal region of calponin ; _BMRB_accession_number 4880 _BMRB_flat_file_name bmr4880.str _Entry_type original _Submission_date 2000-10-25 _Accession_date 2000-10-25 _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 Bramham Janice . . 2 Smith Brian O. . 3 Uhrin Dusan . . 4 Barlow Paul N. . 5 Winder Steven J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 667 "13C chemical shifts" 497 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-02-27 original author . stop_ _Original_release_date 2001-02-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C resonance assignments of the N-terminal region of calponin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bramham Janice . . 2 Smith Brian O. . 3 Uhrin Dusan . . 4 Barlow Paul N. . 5 Winder Steven J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 19 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 189 _Page_last 190 _Year 2001 _Details . loop_ _Keyword calponin 'CH domain' NMR 'chemical shift' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; J. Biomol. NMR (1995) 6, 135-140 Wishart, D.S., Bigam, C.G., Yao, J., Abildgaard, F., Dyson, H.J., Oldfield, E., Markley, J.L. and Sykes, B.D. ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_calponin_CH_domain _Saveframe_category molecular_system _Mol_system_name 'calponin CH domain' _Abbreviation_common 'calponin CH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calponin CH domain' $calponin_CH_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_calponin_CH_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'calponin CH domain' _Abbreviation_common 'calponin CH domain' _Molecular_mass 12249.96 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MPQTERQLRVWIEGATGRRI GDNFMDGLKDGVILCELINK LQPGSVQKVNDPVQNWHKLE NIGNFLRAIKHYGVKPHDIF EANDLFENTNHTQVQSTLIA LASQAKTK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 27 MET 2 28 PRO 3 29 GLN 4 30 THR 5 31 GLU 6 32 ARG 7 33 GLN 8 34 LEU 9 35 ARG 10 36 VAL 11 37 TRP 12 38 ILE 13 39 GLU 14 40 GLY 15 41 ALA 16 42 THR 17 43 GLY 18 44 ARG 19 45 ARG 20 46 ILE 21 47 GLY 22 48 ASP 23 49 ASN 24 50 PHE 25 51 MET 26 52 ASP 27 53 GLY 28 54 LEU 29 55 LYS 30 56 ASP 31 57 GLY 32 58 VAL 33 59 ILE 34 60 LEU 35 61 CYS 36 62 GLU 37 63 LEU 38 64 ILE 39 65 ASN 40 66 LYS 41 67 LEU 42 68 GLN 43 69 PRO 44 70 GLY 45 71 SER 46 72 VAL 47 73 GLN 48 74 LYS 49 75 VAL 50 76 ASN 51 77 ASP 52 78 PRO 53 79 VAL 54 80 GLN 55 81 ASN 56 82 TRP 57 83 HIS 58 84 LYS 59 85 LEU 60 86 GLU 61 87 ASN 62 88 ILE 63 89 GLY 64 90 ASN 65 91 PHE 66 92 LEU 67 93 ARG 68 94 ALA 69 95 ILE 70 96 LYS 71 97 HIS 72 98 TYR 73 99 GLY 74 100 VAL 75 101 LYS 76 102 PRO 77 103 HIS 78 104 ASP 79 105 ILE 80 106 PHE 81 107 GLU 82 108 ALA 83 109 ASN 84 110 ASP 85 111 LEU 86 112 PHE 87 113 GLU 88 114 ASN 89 115 THR 90 116 ASN 91 117 HIS 92 118 THR 93 119 GLN 94 120 VAL 95 121 GLN 96 122 SER 97 123 THR 98 124 LEU 99 125 ILE 100 126 ALA 101 127 LEU 102 128 ALA 103 129 SER 104 130 GLN 105 131 ALA 106 132 LYS 107 133 THR 108 134 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1H67 "Nmr Structure Of The Ch Domain Of Calponin" 100.00 108 100.00 100.00 1.02e-73 GB AAA48651 "calponin alpha [Gallus gallus]" 99.07 292 99.07 99.07 7.48e-71 GB AAA48652 "calponin beta [Gallus gallus]" 99.07 252 99.07 99.07 4.33e-71 GB AAB30248 "calponin alpha [Gallus gallus]" 99.07 292 100.00 100.00 1.20e-71 GB ABD17727 "alpha h1-calponin [Coturnix coturnix]" 99.07 292 100.00 100.00 1.20e-71 GB ABD17728 "beta h1-calponin [Coturnix coturnix]" 99.07 252 100.00 100.00 6.34e-72 PRF 1702210A "calponin [Meleagris gallopavo]" 99.07 176 98.13 98.13 2.54e-70 REF NP_990847 "calponin-1 [Gallus gallus]" 99.07 292 99.07 99.07 7.48e-71 REF XP_010725501 "PREDICTED: calponin-1-like, partial [Meleagris gallopavo]" 97.22 127 98.10 99.05 9.54e-70 SP P26932 "RecName: Full=Calponin-1; AltName: Full=Calponin, smooth muscle [Gallus gallus]" 99.07 292 100.00 100.00 1.20e-71 SP P37803 "RecName: Full=Calponin-1; AltName: Full=Calponin, smooth muscle, partial [Meleagris gallopavo]" 99.07 176 98.13 98.13 2.54e-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 $calponin_CH_domain chicken 9031 Eukaryota Metazoa Gallus gallus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $calponin_CH_domain 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid . 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 $calponin_CH_domain 1.0 mM '[U-99% 15N; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Task 'Processing raw data' stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H,15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CBCA)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_H(C)(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)(CO)NH-TOCSY _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_(HB)CB(CGCD)HD_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label . save_ save_(HB)CB(CGCDCE)HE_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label . save_ save_13C,15N_HSQC-NOESY-CH3NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N HSQC-NOESY-CH3NH' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N HSQC-NOESY-CH3NH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.0 0.2 n/a temperature 291 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Reference_correction_type H2O H 1 protons ppm 4.776 internal direct . internal . . $ref_1 'temperature and pH' DDS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449527 $ref_1 . DDS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $ref_1 . 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 $conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'calponin CH domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HA H 4.09 0.03 1 2 . 1 MET HB2 H 2.01 0.03 2 3 . 1 MET HB3 H 1.96 0.03 2 4 . 1 MET HG2 H 2.55 0.03 2 5 . 1 MET HG3 H 2.53 0.03 2 6 . 1 MET HE H 2.09 0.03 1 7 . 1 MET CA C 53.8 0.3 1 8 . 1 MET CB C 35.1 0.3 1 9 . 1 MET CG C 31.1 0.3 1 10 . 1 MET CE C 16.9 0.3 1 11 . 2 PRO HA H 4.21 0.03 1 12 . 2 PRO HB2 H 2.33 0.03 2 13 . 2 PRO HB3 H 1.91 0.03 2 14 . 2 PRO HG2 H 1.92 0.03 2 15 . 2 PRO HG3 H 1.86 0.03 2 16 . 2 PRO HD2 H 3.23 0.03 1 17 . 2 PRO HD3 H 3.23 0.03 1 18 . 2 PRO CA C 62.5 0.3 1 19 . 2 PRO CB C 32.8 0.3 1 20 . 2 PRO CG C 27.1 0.3 1 21 . 2 PRO CD C 49.5 0.3 1 22 . 3 GLN HA H 4.53 0.03 1 23 . 3 GLN HB2 H 2.18 0.03 2 24 . 3 GLN HB3 H 1.98 0.03 2 25 . 3 GLN HG2 H 2.37 0.03 1 26 . 3 GLN HG3 H 2.37 0.03 1 27 . 3 GLN HE21 H 7.45 0.03 2 28 . 3 GLN HE22 H 6.67 0.03 2 29 . 3 GLN CA C 56.7 0.3 1 30 . 3 GLN CB C 30.3 0.3 1 31 . 3 GLN CG C 34.1 0.3 1 32 . 3 GLN CD C 179.9 0.3 1 33 . 3 GLN NE2 N 111.2 0.3 1 34 . 4 THR HA H 4.26 0.03 1 35 . 4 THR HB H 4.41 0.03 1 36 . 4 THR HG2 H 1.24 0.03 1 37 . 4 THR C C 175.2 0.3 1 38 . 4 THR CA C 62.3 0.3 1 39 . 4 THR CB C 70.7 0.3 1 40 . 4 THR CG2 C 22.1 0.3 1 41 . 5 GLU H H 8.73 0.03 1 42 . 5 GLU HA H 3.42 0.03 1 43 . 5 GLU HB2 H 1.95 0.03 2 44 . 5 GLU HB3 H 1.74 0.03 2 45 . 5 GLU HG2 H 1.59 0.03 2 46 . 5 GLU HG3 H 1.48 0.03 2 47 . 5 GLU C C 177.8 0.3 1 48 . 5 GLU CA C 60.3 0.3 1 49 . 5 GLU CB C 29.7 0.3 1 50 . 5 GLU CG C 36.9 0.3 1 51 . 5 GLU N N 121.3 0.3 1 52 . 6 ARG H H 8.11 0.04 1 53 . 6 ARG HA H 4.01 0.04 1 54 . 6 ARG HB2 H 1.92 0.04 2 55 . 6 ARG HB3 H 1.87 0.05 2 56 . 6 ARG HG2 H 1.72 0.03 2 57 . 6 ARG HG3 H 1.71 0.03 2 58 . 6 ARG HD2 H 3.23 0.03 1 59 . 6 ARG HD3 H 3.23 0.03 1 60 . 6 ARG C C 178.5 0.3 1 61 . 6 ARG CA C 59.6 0.3 1 62 . 6 ARG CB C 29.8 0.3 1 63 . 6 ARG CG C 27.2 0.3 1 64 . 6 ARG CD C 43.3 0.3 1 65 . 6 ARG N N 118.1 0.3 1 66 . 7 GLN H H 7.79 0.03 1 67 . 7 GLN HA H 4.09 0.03 1 68 . 7 GLN HB2 H 2.28 0.03 2 69 . 7 GLN HB3 H 2.11 0.03 2 70 . 7 GLN HG2 H 2.48 0.03 1 71 . 7 GLN HG3 H 2.48 0.03 1 72 . 7 GLN HE21 H 7.54 0.03 2 73 . 7 GLN HE22 H 6.92 0.03 2 74 . 7 GLN C C 180.2 0.3 1 75 . 7 GLN CA C 58.9 0.3 1 76 . 7 GLN CB C 28.7 0.3 1 77 . 7 GLN CG C 34.5 0.3 1 78 . 7 GLN CD C 180.0 0.3 1 79 . 7 GLN N N 117.3 0.3 1 80 . 7 GLN NE2 N 111.5 0.3 1 81 . 8 LEU H H 8.50 0.03 1 82 . 8 LEU HA H 4.46 0.05 1 83 . 8 LEU HB2 H 2.17 0.05 2 84 . 8 LEU HB3 H 1.51 0.03 2 85 . 8 LEU HG H 1.88 0.03 1 86 . 8 LEU HD1 H 0.94 0.03 2 87 . 8 LEU HD2 H 1.01 0.03 2 88 . 8 LEU C C 178.7 0.3 1 89 . 8 LEU CA C 58.1 0.3 1 90 . 8 LEU CB C 43.4 0.3 1 91 . 8 LEU CG C 26.9 0.3 1 92 . 8 LEU CD1 C 26.5 0.3 2 93 . 8 LEU CD2 C 23.5 0.3 2 94 . 8 LEU N N 120.9 0.3 1 95 . 9 ARG H H 8.83 0.03 1 96 . 9 ARG HA H 3.92 0.03 1 97 . 9 ARG HB2 H 2.09 0.03 2 98 . 9 ARG HB3 H 2.08 0.03 2 99 . 9 ARG HG2 H 1.72 0.03 2 100 . 9 ARG HG3 H 1.54 0.03 2 101 . 9 ARG HD2 H 3.49 0.03 2 102 . 9 ARG HD3 H 3.13 0.03 2 103 . 9 ARG C C 177.6 0.3 1 104 . 9 ARG CA C 61.0 0.3 1 105 . 9 ARG CB C 30.8 0.3 1 106 . 9 ARG CG C 29.0 0.3 1 107 . 9 ARG CD C 43.9 0.3 1 108 . 9 ARG N N 119.8 0.3 1 109 . 10 VAL H H 8.01 0.03 1 110 . 10 VAL HA H 3.90 0.03 1 111 . 10 VAL HB H 2.19 0.03 1 112 . 10 VAL HG1 H 1.18 0.03 2 113 . 10 VAL HG2 H 1.08 0.03 2 114 . 10 VAL C C 180.0 0.3 1 115 . 10 VAL CA C 66.1 0.3 1 116 . 10 VAL CB C 32.3 0.3 1 117 . 10 VAL CG1 C 22.8 0.3 2 118 . 10 VAL CG2 C 21.2 0.3 2 119 . 10 VAL N N 117.7 0.3 1 120 . 11 TRP H H 7.88 0.03 1 121 . 11 TRP HA H 4.69 0.03 1 122 . 11 TRP HB2 H 3.69 0.03 2 123 . 11 TRP HB3 H 3.40 0.03 2 124 . 11 TRP HD1 H 7.44 0.03 1 125 . 11 TRP HE1 H 10.50 0.03 1 126 . 11 TRP HE3 H 7.63 0.04 1 127 . 11 TRP HZ2 H 7.27 0.03 1 128 . 11 TRP HZ3 H 7.07 0.03 1 129 . 11 TRP HH2 H 6.93 0.03 1 130 . 11 TRP C C 177.9 0.3 1 131 . 11 TRP CA C 59.8 0.3 1 132 . 11 TRP CB C 28.3 0.3 1 133 . 11 TRP CD1 C 127.0 0.3 1 134 . 11 TRP CE3 C 120.4 0.3 1 135 . 11 TRP CZ2 C 113.1 0.3 1 136 . 11 TRP CZ3 C 120.7 0.3 1 137 . 11 TRP CH2 C 122.7 0.3 1 138 . 11 TRP N N 120.9 0.3 1 139 . 11 TRP NE1 N 130.6 0.3 1 140 . 12 ILE H H 8.97 0.05 1 141 . 12 ILE HA H 2.89 0.03 1 142 . 12 ILE HB H 1.74 0.05 1 143 . 12 ILE HG12 H 2.16 0.05 2 144 . 12 ILE HG13 H 0.44 0.04 2 145 . 12 ILE HG2 H 0.56 0.03 1 146 . 12 ILE HD1 H 0.89 0.03 1 147 . 12 ILE C C 180.0 0.3 1 148 . 12 ILE CA C 66.0 0.3 1 149 . 12 ILE CB C 38.8 0.3 1 150 . 12 ILE CG1 C 30.0 0.4 1 151 . 12 ILE CG2 C 18.0 0.3 1 152 . 12 ILE CD1 C 14.2 0.3 1 153 . 12 ILE N N 119.2 0.3 1 154 . 13 GLU H H 9.28 0.04 1 155 . 13 GLU HA H 4.11 0.03 1 156 . 13 GLU HB2 H 2.10 0.03 2 157 . 13 GLU HB3 H 1.98 0.03 2 158 . 13 GLU HG2 H 2.75 0.03 2 159 . 13 GLU HG3 H 2.63 0.04 2 160 . 13 GLU C C 180.3 0.3 1 161 . 13 GLU CA C 60.2 0.3 1 162 . 13 GLU CB C 28.9 0.3 1 163 . 13 GLU CG C 38.0 0.3 1 164 . 13 GLU N N 121.8 0.3 1 165 . 14 GLY H H 7.98 0.03 1 166 . 14 GLY HA2 H 3.99 0.03 2 167 . 14 GLY HA3 H 3.91 0.03 2 168 . 14 GLY C C 175.9 0.3 1 169 . 14 GLY CA C 47.0 0.3 1 170 . 14 GLY N N 107.2 0.3 1 171 . 15 ALA H H 8.06 0.03 1 172 . 15 ALA HA H 4.24 0.03 1 173 . 15 ALA HB H 1.10 0.03 1 174 . 15 ALA C C 179.3 0.3 1 175 . 15 ALA CA C 54.3 0.3 1 176 . 15 ALA CB C 19.0 0.3 1 177 . 15 ALA N N 121.6 0.3 1 178 . 16 THR H H 7.63 0.03 1 179 . 16 THR HA H 4.23 0.03 1 180 . 16 THR HB H 4.13 0.03 1 181 . 16 THR HG1 H 4.01 0.03 1 182 . 16 THR HG2 H 1.10 0.03 1 183 . 16 THR C C 176.4 0.3 1 184 . 16 THR CA C 62.5 0.3 1 185 . 16 THR CB C 72.2 0.3 1 186 . 16 THR CG2 C 21.4 0.3 1 187 . 16 THR N N 101.4 0.3 1 188 . 17 GLY H H 8.19 0.04 1 189 . 17 GLY HA2 H 4.11 0.03 2 190 . 17 GLY HA3 H 3.89 0.03 2 191 . 17 GLY C C 173.6 0.3 1 192 . 17 GLY CA C 46.3 0.3 1 193 . 17 GLY N N 112.1 0.3 1 194 . 18 ARG H H 7.60 0.03 1 195 . 18 ARG HA H 4.45 0.03 1 196 . 18 ARG HB2 H 1.60 0.03 2 197 . 18 ARG HB3 H 1.58 0.03 2 198 . 18 ARG HG2 H 1.49 0.03 1 199 . 18 ARG HG3 H 1.49 0.03 1 200 . 18 ARG HD2 H 3.15 0.03 2 201 . 18 ARG HD3 H 2.88 0.03 2 202 . 18 ARG HE H 8.35 0.03 1 203 . 18 ARG C C 174.5 0.3 1 204 . 18 ARG CA C 53.7 0.3 1 205 . 18 ARG CB C 32.7 0.3 1 206 . 18 ARG CG C 27.2 0.3 1 207 . 18 ARG CD C 43.1 0.3 1 208 . 18 ARG N N 119.0 0.3 1 209 . 18 ARG NE N 125.3 0.3 1 210 . 19 ARG H H 8.17 0.03 1 211 . 19 ARG HA H 4.36 0.03 1 212 . 19 ARG HB2 H 1.73 0.03 2 213 . 19 ARG HB3 H 1.65 0.03 2 214 . 19 ARG HG2 H 1.65 0.03 2 215 . 19 ARG HG3 H 1.49 0.03 2 216 . 19 ARG HD2 H 3.12 0.03 1 217 . 19 ARG HD3 H 3.12 0.03 1 218 . 19 ARG C C 176.7 0.3 1 219 . 19 ARG CA C 54.3 0.3 1 220 . 19 ARG CB C 30.9 0.3 1 221 . 19 ARG CG C 27.0 0.3 1 222 . 19 ARG CD C 43.3 0.3 1 223 . 19 ARG N N 117.9 0.3 1 224 . 20 ILE H H 9.56 0.03 1 225 . 20 ILE HA H 3.53 0.04 1 226 . 20 ILE HB H 1.71 0.04 1 227 . 20 ILE HG12 H 1.76 0.03 2 228 . 20 ILE HG13 H 0.71 0.03 2 229 . 20 ILE HG2 H 0.84 0.03 1 230 . 20 ILE HD1 H 0.84 0.03 1 231 . 20 ILE C C 176.4 0.3 1 232 . 20 ILE CA C 63.7 0.3 1 233 . 20 ILE CB C 39.6 0.3 1 234 . 20 ILE CG1 C 30.0 0.3 1 235 . 20 ILE CG2 C 19.5 0.3 1 236 . 20 ILE CD1 C 15.5 0.3 1 237 . 20 ILE N N 126.9 0.3 1 238 . 21 GLY H H 8.48 0.06 1 239 . 21 GLY HA2 H 4.38 0.02 2 240 . 21 GLY HA3 H 3.76 0.02 2 241 . 21 GLY C C 174.6 0.3 1 242 . 21 GLY CA C 43.6 0.3 1 243 . 21 GLY N N 107.6 0.3 1 244 . 22 ASP H H 8.59 0.03 1 245 . 22 ASP HA H 4.26 0.03 1 246 . 22 ASP HB2 H 2.70 0.03 2 247 . 22 ASP HB3 H 2.60 0.03 2 248 . 22 ASP C C 176.1 0.3 1 249 . 22 ASP CA C 57.7 0.3 1 250 . 22 ASP CB C 40.9 0.3 1 251 . 22 ASP N N 118.6 0.3 1 252 . 23 ASN H H 8.09 0.03 1 253 . 23 ASN HA H 4.87 0.03 1 254 . 23 ASN HB2 H 2.92 0.03 2 255 . 23 ASN HB3 H 2.63 0.03 2 256 . 23 ASN HD21 H 7.73 0.03 2 257 . 23 ASN HD22 H 6.88 0.03 2 258 . 23 ASN C C 174.8 0.3 1 259 . 23 ASN CA C 52.5 0.3 1 260 . 23 ASN CB C 39.3 0.3 1 261 . 23 ASN CG C 176.5 0.3 1 262 . 23 ASN N N 117.2 0.3 1 263 . 23 ASN ND2 N 113.8 0.3 1 264 . 24 PHE H H 8.86 0.03 1 265 . 24 PHE HA H 3.89 0.03 1 266 . 24 PHE HB2 H 3.14 0.03 2 267 . 24 PHE HB3 H 3.00 0.03 2 268 . 24 PHE HD1 H 7.05 0.04 1 269 . 24 PHE HD2 H 7.05 0.04 1 270 . 24 PHE HE1 H 6.92 0.03 1 271 . 24 PHE HE2 H 6.92 0.03 1 272 . 24 PHE HZ H 6.93 0.03 1 273 . 24 PHE C C 174.9 0.3 1 274 . 24 PHE CA C 61.5 0.3 1 275 . 24 PHE CB C 40.1 0.3 1 276 . 24 PHE CD1 C 131.3 0.3 1 277 . 24 PHE CD2 C 131.3 0.3 1 278 . 24 PHE CE1 C 129.4 0.3 1 279 . 24 PHE CE2 C 129.4 0.3 1 280 . 24 PHE CZ C 127.8 0.3 1 281 . 24 PHE N N 128.9 0.3 1 282 . 25 MET H H 8.32 0.03 1 283 . 25 MET HA H 3.97 0.03 1 284 . 25 MET HB2 H 2.01 0.03 2 285 . 25 MET HB3 H 1.18 0.04 2 286 . 25 MET HG2 H 2.46 0.03 2 287 . 25 MET HG3 H 2.22 0.03 2 288 . 25 MET HE H 2.01 0.03 1 289 . 25 MET C C 180.5 0.3 1 290 . 25 MET CA C 56.9 0.3 1 291 . 25 MET CB C 30.9 0.3 1 292 . 25 MET CG C 33.2 0.3 1 293 . 25 MET CE C 18.5 0.3 1 294 . 25 MET N N 113.8 0.3 1 295 . 26 ASP H H 8.27 0.04 1 296 . 26 ASP HA H 4.20 0.03 1 297 . 26 ASP HB2 H 2.60 0.03 2 298 . 26 ASP HB3 H 2.49 0.03 2 299 . 26 ASP C C 179.9 0.3 1 300 . 26 ASP CA C 57.6 0.3 1 301 . 26 ASP CB C 39.8 0.3 1 302 . 26 ASP N N 118.9 0.3 1 303 . 27 GLY H H 7.97 0.03 1 304 . 27 GLY HA2 H 4.06 0.04 2 305 . 27 GLY HA3 H 3.98 0.03 2 306 . 27 GLY C C 174.3 0.3 1 307 . 27 GLY CA C 46.2 0.3 1 308 . 27 GLY N N 106.1 0.3 1 309 . 28 LEU H H 7.31 0.03 1 310 . 28 LEU HA H 4.61 0.03 1 311 . 28 LEU HB2 H 1.71 0.03 2 312 . 28 LEU HB3 H 1.25 0.03 2 313 . 28 LEU HG H 1.63 0.03 1 314 . 28 LEU HD1 H 0.24 0.03 2 315 . 28 LEU HD2 H 0.40 0.03 2 316 . 28 LEU C C 179.4 0.3 1 317 . 28 LEU CA C 53.7 0.3 1 318 . 28 LEU CB C 43.1 0.3 1 319 . 28 LEU CG C 25.3 0.3 1 320 . 28 LEU CD1 C 26.1 0.3 2 321 . 28 LEU CD2 C 21.7 0.3 2 322 . 28 LEU N N 116.9 0.3 1 323 . 29 LYS H H 7.22 0.03 1 324 . 29 LYS HA H 3.77 0.03 1 325 . 29 LYS HB2 H 1.97 0.05 2 326 . 29 LYS HB3 H 1.96 0.03 2 327 . 29 LYS HG2 H 1.85 0.03 2 328 . 29 LYS HG3 H 1.26 0.05 2 329 . 29 LYS HD2 H 1.65 0.05 2 330 . 29 LYS HD3 H 1.63 0.03 2 331 . 29 LYS HE2 H 3.13 0.03 2 332 . 29 LYS HE3 H 2.67 0.03 2 333 . 29 LYS C C 174.0 0.3 1 334 . 29 LYS CA C 60.9 0.3 1 335 . 29 LYS CB C 33.7 0.3 1 336 . 29 LYS CG C 27.2 0.3 1 337 . 29 LYS CD C 30.0 0.3 1 338 . 29 LYS CE C 41.9 0.3 1 339 . 29 LYS N N 121.2 0.3 1 340 . 30 ASP H H 8.08 0.03 1 341 . 30 ASP HA H 4.48 0.03 1 342 . 30 ASP HB2 H 3.18 0.03 2 343 . 30 ASP HB3 H 2.66 0.03 2 344 . 30 ASP C C 177.4 0.3 1 345 . 30 ASP CA C 53.7 0.3 1 346 . 30 ASP CB C 40.3 0.3 1 347 . 30 ASP N N 110.9 0.3 1 348 . 31 GLY H H 7.86 0.03 1 349 . 31 GLY HA2 H 4.14 0.03 2 350 . 31 GLY HA3 H 3.51 0.03 2 351 . 31 GLY C C 174.1 0.3 1 352 . 31 GLY CA C 47.4 0.3 1 353 . 31 GLY N N 104.7 0.3 1 354 . 32 VAL H H 8.51 0.03 1 355 . 32 VAL HA H 3.30 0.03 1 356 . 32 VAL HB H 2.07 0.03 1 357 . 32 VAL HG1 H 0.80 0.04 2 358 . 32 VAL HG2 H 0.77 0.03 2 359 . 32 VAL C C 177.4 0.3 1 360 . 32 VAL CA C 67.8 0.3 1 361 . 32 VAL CB C 31.4 0.3 1 362 . 32 VAL CG1 C 22.5 0.3 2 363 . 32 VAL CG2 C 20.5 0.3 2 364 . 32 VAL N N 122.8 0.3 1 365 . 33 ILE H H 8.03 0.04 1 366 . 33 ILE HA H 3.34 0.03 1 367 . 33 ILE HB H 1.57 0.03 1 368 . 33 ILE HG12 H 1.83 0.03 2 369 . 33 ILE HG13 H 0.66 0.03 2 370 . 33 ILE HG2 H 0.50 0.03 1 371 . 33 ILE HD1 H 0.67 0.03 1 372 . 33 ILE C C 177.6 0.3 1 373 . 33 ILE CA C 66.5 0.3 1 374 . 33 ILE CB C 37.1 0.3 1 375 . 33 ILE CG1 C 31.0 0.3 1 376 . 33 ILE CG2 C 17.7 0.3 1 377 . 33 ILE CD1 C 14.3 0.4 1 378 . 33 ILE N N 117.8 0.3 1 379 . 34 LEU H H 8.59 0.04 1 380 . 34 LEU HA H 3.55 0.04 1 381 . 34 LEU HB2 H 1.05 0.03 2 382 . 34 LEU HB3 H -0.19 0.03 2 383 . 34 LEU HG H 1.72 0.03 1 384 . 34 LEU HD1 H 0.55 0.04 2 385 . 34 LEU HD2 H 0.36 0.03 2 386 . 34 LEU C C 178.5 0.3 1 387 . 34 LEU CA C 57.8 0.3 1 388 . 34 LEU CB C 38.7 0.3 1 389 . 34 LEU CG C 25.6 0.3 1 390 . 34 LEU CD1 C 25.5 0.3 2 391 . 34 LEU CD2 C 22.1 0.3 2 392 . 34 LEU N N 117.9 0.3 1 393 . 35 CYS H H 7.72 0.04 1 394 . 35 CYS HA H 4.22 0.04 1 395 . 35 CYS HB2 H 3.15 0.04 2 396 . 35 CYS HB3 H 2.24 0.03 2 397 . 35 CYS C C 176.6 0.3 1 398 . 35 CYS CA C 65.9 0.3 1 399 . 35 CYS CB C 28.7 0.3 1 400 . 35 CYS N N 116.4 0.3 1 401 . 36 GLU H H 8.47 0.03 1 402 . 36 GLU HA H 4.01 0.03 1 403 . 36 GLU HB2 H 2.08 0.03 2 404 . 36 GLU HB3 H 1.92 0.04 2 405 . 36 GLU HG2 H 2.44 0.03 2 406 . 36 GLU HG3 H 2.19 0.03 2 407 . 36 GLU C C 179.5 0.3 1 408 . 36 GLU CA C 59.6 0.3 1 409 . 36 GLU CB C 28.8 0.3 1 410 . 36 GLU CG C 36.7 0.3 1 411 . 36 GLU N N 118.6 0.3 1 412 . 37 LEU H H 8.69 0.04 1 413 . 37 LEU HA H 3.68 0.04 1 414 . 37 LEU HB2 H 2.34 0.03 2 415 . 37 LEU HB3 H 1.09 0.03 2 416 . 37 LEU HG H 1.19 0.03 1 417 . 37 LEU HD1 H 0.59 0.04 2 418 . 37 LEU HD2 H 0.16 0.04 2 419 . 37 LEU C C 178.1 0.3 1 420 . 37 LEU CA C 58.2 0.3 1 421 . 37 LEU CB C 42.4 0.3 1 422 . 37 LEU CG C 27.1 0.3 1 423 . 37 LEU CD1 C 26.8 0.3 2 424 . 37 LEU CD2 C 22.2 0.3 2 425 . 37 LEU N N 121.3 0.3 1 426 . 38 ILE H H 8.16 0.03 1 427 . 38 ILE HA H 4.30 0.03 1 428 . 38 ILE HB H 1.77 0.03 1 429 . 38 ILE HG12 H 1.51 0.03 2 430 . 38 ILE HG13 H 1.17 0.03 2 431 . 38 ILE HG2 H 1.33 0.04 1 432 . 38 ILE HD1 H 0.57 0.03 1 433 . 38 ILE C C 175.8 0.3 1 434 . 38 ILE CA C 60.0 0.3 1 435 . 38 ILE CB C 39.0 0.3 1 436 . 38 ILE CG1 C 29.9 0.3 1 437 . 38 ILE CG2 C 21.4 0.3 1 438 . 38 ILE CD1 C 15.4 0.4 1 439 . 38 ILE N N 116.7 0.3 1 440 . 39 ASN H H 7.85 0.03 1 441 . 39 ASN HA H 4.99 0.03 1 442 . 39 ASN HB2 H 2.82 0.05 2 443 . 39 ASN HB3 H 2.80 0.05 2 444 . 39 ASN HD21 H 7.45 0.05 2 445 . 39 ASN HD22 H 7.39 0.04 2 446 . 39 ASN C C 178.3 0.3 1 447 . 39 ASN CA C 54.2 0.3 1 448 . 39 ASN CB C 37.8 0.3 1 449 . 39 ASN CG C 175.6 0.3 1 450 . 39 ASN N N 121.8 0.3 1 451 . 39 ASN ND2 N 107.21 0.3 1 452 . 40 LYS H H 7.76 0.03 1 453 . 40 LYS HA H 4.21 0.03 1 454 . 40 LYS HB2 H 2.03 0.05 2 455 . 40 LYS HB3 H 1.98 0.04 2 456 . 40 LYS HG2 H 1.70 0.03 2 457 . 40 LYS HG3 H 1.39 0.03 2 458 . 40 LYS HD2 H 1.76 0.03 2 459 . 40 LYS HD3 H 1.75 0.03 2 460 . 40 LYS HE2 H 3.09 0.03 1 461 . 40 LYS HE3 H 3.09 0.03 1 462 . 40 LYS C C 178.9 0.3 1 463 . 40 LYS CA C 57.0 0.3 1 464 . 40 LYS CB C 31.4 0.3 1 465 . 40 LYS CG C 24.1 0.3 1 466 . 40 LYS CD C 28.2 0.3 1 467 . 40 LYS CE C 42.2 0.3 1 468 . 40 LYS N N 120.6 0.3 1 469 . 41 LEU H H 7.58 0.03 1 470 . 41 LEU HA H 4.21 0.03 1 471 . 41 LEU HB2 H 1.61 0.03 2 472 . 41 LEU HB3 H 1.50 0.03 2 473 . 41 LEU HG H 1.98 0.03 1 474 . 41 LEU HD1 H 0.87 0.03 2 475 . 41 LEU HD2 H 1.08 0.03 2 476 . 41 LEU C C 178.0 0.3 1 477 . 41 LEU CA C 56.9 0.3 1 478 . 41 LEU CB C 41.5 0.3 1 479 . 41 LEU CG C 27.0 0.3 1 480 . 41 LEU CD1 C 25.1 0.3 2 481 . 41 LEU CD2 C 22.2 0.3 2 482 . 41 LEU N N 118.6 0.3 1 483 . 42 GLN H H 8.79 0.03 1 484 . 42 GLN HA H 4.73 0.03 1 485 . 42 GLN HB2 H 2.00 0.04 2 486 . 42 GLN HB3 H 1.96 0.05 2 487 . 42 GLN HG2 H 2.39 0.03 2 488 . 42 GLN HG3 H 2.17 0.04 2 489 . 42 GLN HE21 H 7.73 0.03 2 490 . 42 GLN HE22 H 6.86 0.03 2 491 . 42 GLN CA C 53.2 0.3 1 492 . 42 GLN CB C 30.0 0.3 1 493 . 42 GLN CG C 34.8 0.3 1 494 . 42 GLN CD C 180.3 0.3 1 495 . 42 GLN N N 119.5 0.3 1 496 . 42 GLN NE2 N 110.9 0.3 1 497 . 43 PRO HA H 4.83 0.03 1 498 . 43 PRO HB2 H 2.36 0.03 2 499 . 43 PRO HB3 H 1.89 0.03 2 500 . 43 PRO HG2 H 2.17 0.05 2 501 . 43 PRO HG3 H 2.13 0.04 2 502 . 43 PRO HD2 H 3.71 0.03 2 503 . 43 PRO HD3 H 3.49 0.04 2 504 . 43 PRO C C 177.9 0.3 1 505 . 43 PRO CA C 64.6 0.3 1 506 . 43 PRO CB C 32.0 0.3 1 507 . 43 PRO CG C 27.5 0.3 1 508 . 43 PRO CD C 50.4 0.3 1 509 . 44 GLY H H 8.78 0.03 1 510 . 44 GLY HA2 H 4.14 0.03 2 511 . 44 GLY HA3 H 3.64 0.03 2 512 . 44 GLY C C 174.4 0.3 1 513 . 44 GLY CA C 45.0 0.3 1 514 . 44 GLY N N 111.9 0.3 1 515 . 45 SER H H 8.04 0.03 1 516 . 45 SER HA H 4.17 0.03 1 517 . 45 SER HB2 H 4.12 0.04 2 518 . 45 SER HB3 H 3.72 0.03 2 519 . 45 SER HG H 6.48 0.04 1 520 . 45 SER C C 174.6 0.3 1 521 . 45 SER CA C 63.3 0.3 1 522 . 45 SER CB C 63.9 0.3 1 523 . 45 SER N N 118.3 0.3 1 524 . 46 VAL H H 9.49 0.03 1 525 . 46 VAL HA H 4.21 0.03 1 526 . 46 VAL HB H 1.87 0.03 1 527 . 46 VAL HG1 H 0.93 0.03 2 528 . 46 VAL HG2 H 0.77 0.03 2 529 . 46 VAL CA C 62.1 0.3 1 530 . 46 VAL CB C 33.1 0.3 1 531 . 46 VAL CG1 C 22.5 0.3 2 532 . 46 VAL CG2 C 21.2 0.3 2 533 . 46 VAL N N 122.5 0.3 1 534 . 47 GLN HA H 3.91 0.03 1 535 . 47 GLN HB2 H 2.11 0.03 2 536 . 47 GLN HB3 H 2.02 0.03 2 537 . 47 GLN HG2 H 2.43 0.05 2 538 . 47 GLN HG3 H 2.38 0.05 2 539 . 47 GLN HE21 H 7.63 0.03 2 540 . 47 GLN HE22 H 6.92 0.03 2 541 . 47 GLN C C 175.4 0.3 1 542 . 47 GLN CA C 59.0 0.3 1 543 . 47 GLN CB C 29.0 0.3 1 544 . 47 GLN CG C 34.3 0.3 1 545 . 47 GLN CD C 180.2 0.3 1 546 . 47 GLN NE2 N 112.9 0.3 1 547 . 48 LYS H H 7.94 0.03 1 548 . 48 LYS HA H 4.47 0.03 1 549 . 48 LYS HB2 H 1.75 0.03 2 550 . 48 LYS HB3 H 1.62 0.03 2 551 . 48 LYS HG2 H 1.27 0.03 2 552 . 48 LYS HG3 H 1.12 0.03 2 553 . 48 LYS HD2 H 1.67 0.03 1 554 . 48 LYS HD3 H 1.67 0.03 1 555 . 48 LYS HE2 H 3.00 0.03 1 556 . 48 LYS HE3 H 3.00 0.03 1 557 . 48 LYS C C 173.9 0.3 1 558 . 48 LYS CA C 55.3 0.3 1 559 . 48 LYS CB C 34.6 0.3 1 560 . 48 LYS CG C 24.8 0.3 1 561 . 48 LYS CD C 29.2 0.3 1 562 . 48 LYS CE C 42.3 0.3 1 563 . 48 LYS N N 118.5 0.3 1 564 . 49 VAL H H 8.95 0.03 1 565 . 49 VAL HA H 3.71 0.03 1 566 . 49 VAL HB H 1.96 0.03 1 567 . 49 VAL HG1 H 0.91 0.03 2 568 . 49 VAL HG2 H 0.78 0.03 2 569 . 49 VAL C C 176.2 0.3 1 570 . 49 VAL CA C 62.3 0.3 1 571 . 49 VAL CB C 32.3 0.3 1 572 . 49 VAL CG1 C 22.12 0.3 2 573 . 49 VAL CG2 C 21.4 0.3 2 574 . 49 VAL N N 128.5 0.3 1 575 . 50 ASN H H 9.30 0.03 1 576 . 50 ASN HA H 4.46 0.03 1 577 . 50 ASN HB2 H 2.46 0.03 2 578 . 50 ASN HB3 H 2.20 0.03 2 579 . 50 ASN HD21 H 8.57 0.03 2 580 . 50 ASN HD22 H 6.83 0.03 2 581 . 50 ASN C C 176.0 0.3 1 582 . 50 ASN CA C 53.9 0.3 1 583 . 50 ASN CB C 39.7 0.3 1 584 . 50 ASN CG C 175.4 0.3 1 585 . 50 ASN N N 126.2 0.3 1 586 . 50 ASN ND2 N 117.0 0.3 1 587 . 51 ASP H H 8.57 0.03 1 588 . 51 ASP HA H 4.65 0.03 1 589 . 51 ASP HB2 H 2.58 0.05 2 590 . 51 ASP HB3 H 2.54 0.05 2 591 . 51 ASP CA C 52.4 0.3 1 592 . 51 ASP CB C 39.9 0.3 1 593 . 51 ASP N N 125.1 0.3 1 594 . 52 PRO HA H 4.34 0.03 1 595 . 52 PRO HB2 H 2.41 0.03 2 596 . 52 PRO HB3 H 1.62 0.03 2 597 . 52 PRO HG2 H 2.04 0.03 1 598 . 52 PRO HG3 H 2.04 0.03 1 599 . 52 PRO HD2 H 3.82 0.03 2 600 . 52 PRO HD3 H 3.66 0.03 2 601 . 52 PRO C C 174.2 0.3 1 602 . 52 PRO CA C 62.2 0.3 1 603 . 52 PRO CB C 31.1 0.4 1 604 . 52 PRO CG C 27.9 0.3 1 605 . 52 PRO CD C 50.5 0.3 1 606 . 53 VAL H H 8.49 0.03 1 607 . 53 VAL HA H 3.84 0.03 1 608 . 53 VAL HB H 2.02 0.03 1 609 . 53 VAL HG1 H 1.01 0.03 2 610 . 53 VAL HG2 H 0.80 0.03 2 611 . 53 VAL C C 177.4 0.3 1 612 . 53 VAL CA C 65.6 0.3 1 613 . 53 VAL CB C 33.3 0.3 1 614 . 53 VAL CG1 C 21.7 0.3 2 615 . 53 VAL CG2 C 21.6 0.3 2 616 . 53 VAL N N 126.3 0.3 1 617 . 54 GLN H H 9.94 0.04 1 618 . 54 GLN HA H 4.73 0.03 1 619 . 54 GLN HB2 H 2.00 0.03 2 620 . 54 GLN HB3 H 1.09 0.03 2 621 . 54 GLN HG2 H 2.41 0.03 1 622 . 54 GLN HG3 H 2.41 0.03 1 623 . 54 GLN HE21 H 7.63 0.03 2 624 . 54 GLN HE22 H 7.03 0.03 2 625 . 54 GLN CA C 53.5 0.3 1 626 . 54 GLN CB C 30.9 0.3 1 627 . 54 GLN CG C 33.6 0.3 1 628 . 54 GLN CD C 179.7 0.3 1 629 . 54 GLN N N 119.6 0.3 1 630 . 54 GLN NE2 N 111.9 0.3 1 631 . 55 ASN HA H 4.38 0.03 1 632 . 55 ASN HB2 H 3.09 0.03 2 633 . 55 ASN HB3 H 2.86 0.04 2 634 . 55 ASN HD21 H 7.95 0.03 2 635 . 55 ASN HD22 H 7.30 0.03 2 636 . 55 ASN C C 178.6 0.3 1 637 . 55 ASN CA C 57.0 0.3 1 638 . 55 ASN CB C 37.2 0.3 1 639 . 55 ASN CG C 175.8 0.3 1 640 . 55 ASN ND2 N 112.2 0.3 1 641 . 56 TRP H H 8.45 0.03 1 642 . 56 TRP HA H 4.31 0.04 1 643 . 56 TRP HB2 H 3.43 0.03 2 644 . 56 TRP HB3 H 3.12 0.03 2 645 . 56 TRP HD1 H 7.17 0.03 1 646 . 56 TRP HE1 H 9.82 0.03 1 647 . 56 TRP HE3 H 7.19 0.03 1 648 . 56 TRP HZ2 H 7.46 0.03 1 649 . 56 TRP HZ3 H 7.19 0.03 1 650 . 56 TRP HH2 H 7.27 0.03 1 651 . 56 TRP C C 178.6 0.3 1 652 . 56 TRP CA C 60.3 0.3 1 653 . 56 TRP CB C 27.1 0.3 1 654 . 56 TRP CD1 C 127.1 0.3 1 655 . 56 TRP CE3 C 119.9 0.3 1 656 . 56 TRP CZ2 C 114.6 0.3 1 657 . 56 TRP CZ3 C 121.9 0.3 1 658 . 56 TRP CH2 C 124.2 0.3 1 659 . 56 TRP N N 117.0 0.3 1 660 . 56 TRP NE1 N 129.5 0.3 1 661 . 57 HIS H H 6.60 0.03 1 662 . 57 HIS HA H 3.77 0.03 1 663 . 57 HIS HB2 H 3.40 0.03 2 664 . 57 HIS HB3 H 2.77 0.03 2 665 . 57 HIS HD2 H 5.87 0.03 1 666 . 57 HIS HE1 H 7.60 0.03 1 667 . 57 HIS C C 178.5 0.3 1 668 . 57 HIS CA C 59.9 0.3 1 669 . 57 HIS CB C 33.4 0.3 1 670 . 57 HIS CD2 C 115.2 0.3 1 671 . 57 HIS CE1 C 136.1 0.3 1 672 . 57 HIS N N 121.0 0.3 1 673 . 58 LYS H H 7.18 0.03 1 674 . 58 LYS HA H 4.17 0.03 1 675 . 58 LYS HB2 H 2.43 0.04 2 676 . 58 LYS HB3 H 2.21 0.04 2 677 . 58 LYS HG2 H 1.74 0.03 2 678 . 58 LYS HG3 H 1.42 0.03 2 679 . 58 LYS HD2 H 1.93 0.05 2 680 . 58 LYS HD3 H 1.90 0.04 2 681 . 58 LYS HE2 H 2.99 0.03 2 682 . 58 LYS HE3 H 2.81 0.03 2 683 . 58 LYS C C 178.3 0.3 1 684 . 58 LYS CA C 59.1 0.3 1 685 . 58 LYS CB C 32.9 0.3 1 686 . 58 LYS CG C 26.6 0.3 1 687 . 58 LYS CD C 30.3 0.3 1 688 . 58 LYS CE C 42.8 0.3 1 689 . 58 LYS N N 118.6 0.3 1 690 . 59 LEU H H 7.95 0.03 1 691 . 59 LEU HA H 3.81 0.03 1 692 . 59 LEU HB2 H 1.58 0.03 2 693 . 59 LEU HB3 H 1.38 0.04 2 694 . 59 LEU HG H 0.88 0.04 1 695 . 59 LEU HD1 H 0.66 0.03 2 696 . 59 LEU HD2 H 0.48 0.04 2 697 . 59 LEU C C 180.5 0.3 1 698 . 59 LEU CA C 57.9 0.3 1 699 . 59 LEU CB C 41.9 0.3 1 700 . 59 LEU CG C 27.6 0.3 1 701 . 59 LEU CD1 C 24.8 0.3 2 702 . 59 LEU CD2 C 23.2 0.3 2 703 . 59 LEU N N 118.5 0.3 1 704 . 60 GLU H H 8.33 0.03 1 705 . 60 GLU HA H 4.18 0.03 1 706 . 60 GLU HB2 H 2.08 0.03 2 707 . 60 GLU HB3 H 1.93 0.03 2 708 . 60 GLU HG2 H 2.30 0.03 2 709 . 60 GLU HG3 H 2.22 0.03 2 710 . 60 GLU C C 178.3 0.3 1 711 . 60 GLU CA C 59.5 0.3 1 712 . 60 GLU CB C 30.0 0.3 1 713 . 60 GLU CG C 37.3 0.3 1 714 . 60 GLU N N 122.0 0.3 1 715 . 61 ASN H H 7.86 0.03 1 716 . 61 ASN HA H 4.63 0.03 1 717 . 61 ASN HB2 H 3.73 0.03 2 718 . 61 ASN HB3 H 2.93 0.03 2 719 . 61 ASN HD21 H 7.73 0.03 2 720 . 61 ASN HD22 H 7.61 0.03 2 721 . 61 ASN C C 177.4 0.3 1 722 . 61 ASN CA C 55.7 0.3 1 723 . 61 ASN CB C 38.2 0.3 1 724 . 61 ASN CG C 176.7 0.3 1 725 . 61 ASN N N 118.4 0.3 1 726 . 61 ASN ND2 N 108.0 0.3 1 727 . 62 ILE H H 8.58 0.03 1 728 . 62 ILE HA H 3.64 0.03 1 729 . 62 ILE HB H 2.01 0.03 1 730 . 62 ILE HG12 H 2.05 0.03 2 731 . 62 ILE HG13 H 0.99 0.03 2 732 . 62 ILE HG2 H 1.21 0.03 1 733 . 62 ILE HD1 H 1.20 0.03 1 734 . 62 ILE C C 177.9 0.3 1 735 . 62 ILE CA C 66.1 0.3 1 736 . 62 ILE CB C 38.8 0.3 1 737 . 62 ILE CG1 C 29.7 0.3 1 738 . 62 ILE CG2 C 18.5 0.4 1 739 . 62 ILE CD1 C 14.0 0.3 1 740 . 62 ILE N N 119.2 0.3 1 741 . 63 GLY H H 8.82 0.03 1 742 . 63 GLY HA2 H 4.05 0.03 2 743 . 63 GLY HA3 H 3.85 0.03 2 744 . 63 GLY C C 176.8 0.3 1 745 . 63 GLY CA C 47.5 0.3 1 746 . 63 GLY N N 106.6 0.3 1 747 . 64 ASN H H 8.76 0.03 1 748 . 64 ASN HA H 4.76 0.03 1 749 . 64 ASN HB2 H 3.16 0.03 2 750 . 64 ASN HB3 H 2.85 0.03 2 751 . 64 ASN HD21 H 8.49 0.03 2 752 . 64 ASN HD22 H 7.21 0.03 2 753 . 64 ASN C C 178.7 0.3 1 754 . 64 ASN CA C 55.7 0.3 1 755 . 64 ASN CB C 37.7 0.3 1 756 . 64 ASN CG C 175.7 0.3 1 757 . 64 ASN N N 121.4 0.3 1 758 . 64 ASN ND2 N 115.1 0.3 1 759 . 65 PHE H H 8.34 0.03 1 760 . 65 PHE HA H 4.10 0.03 1 761 . 65 PHE HB2 H 3.56 0.03 2 762 . 65 PHE HB3 H 3.43 0.03 2 763 . 65 PHE HD1 H 7.13 0.03 3 764 . 65 PHE HD2 H 7.05 0.03 3 765 . 65 PHE HE1 H 7.01 0.03 3 766 . 65 PHE HE2 H 7.29 0.03 3 767 . 65 PHE HZ H 7.05 0.03 1 768 . 65 PHE C C 175.7 0.3 1 769 . 65 PHE CA C 61.9 0.3 1 770 . 65 PHE CB C 38.4 0.3 1 771 . 65 PHE CD1 C 133.2 0.3 3 772 . 65 PHE CD2 C 131.6 0.3 3 773 . 65 PHE CE1 C 131.0 0.3 3 774 . 65 PHE CE2 C 130.1 0.3 3 775 . 65 PHE CZ C 128.6 0.3 1 776 . 65 PHE N N 124.4 0.3 1 777 . 66 LEU H H 8.54 0.04 1 778 . 66 LEU HA H 3.59 0.03 1 779 . 66 LEU HB2 H 1.95 0.03 2 780 . 66 LEU HB3 H 1.17 0.03 2 781 . 66 LEU HG H 1.95 0.03 1 782 . 66 LEU HD1 H 0.69 0.03 2 783 . 66 LEU HD2 H -0.08 0.04 2 784 . 66 LEU C C 180.1 0.3 1 785 . 66 LEU CA C 57.6 0.3 1 786 . 66 LEU CB C 41.2 0.3 1 787 . 66 LEU CG C 26.1 0.3 1 788 . 66 LEU CD1 C 25.4 0.3 2 789 . 66 LEU CD2 C 20.0 0.3 2 790 . 66 LEU N N 119.6 0.3 1 791 . 67 ARG H H 7.94 0.03 1 792 . 67 ARG HA H 3.97 0.03 1 793 . 67 ARG HB2 H 1.97 0.03 1 794 . 67 ARG HB3 H 1.97 0.03 1 795 . 67 ARG HG2 H 1.86 0.03 2 796 . 67 ARG HG3 H 1.63 0.03 2 797 . 67 ARG HD2 H 3.37 0.04 2 798 . 67 ARG HD3 H 3.30 0.05 2 799 . 67 ARG C C 178.8 0.3 1 800 . 67 ARG CA C 59.6 0.3 1 801 . 67 ARG CB C 30.6 0.3 1 802 . 67 ARG CG C 28.1 0.3 1 803 . 67 ARG CD C 43.3 0.3 1 804 . 67 ARG N N 119.0 0.3 1 805 . 68 ALA H H 7.95 0.03 1 806 . 68 ALA HA H 4.34 0.03 1 807 . 68 ALA HB H 1.48 0.03 1 808 . 68 ALA C C 182.0 0.3 1 809 . 68 ALA CA C 55.0 0.3 1 810 . 68 ALA CB C 20.4 0.3 1 811 . 68 ALA N N 121.5 0.3 1 812 . 69 ILE H H 8.42 0.03 1 813 . 69 ILE HA H 4.12 0.03 1 814 . 69 ILE HB H 1.75 0.03 1 815 . 69 ILE HG12 H 1.29 0.03 2 816 . 69 ILE HG13 H 1.14 0.03 2 817 . 69 ILE HG2 H 0.33 0.03 1 818 . 69 ILE HD1 H 0.57 0.03 1 819 . 69 ILE C C 177.3 0.3 1 820 . 69 ILE CA C 65.2 0.3 1 821 . 69 ILE CB C 37.1 0.3 1 822 . 69 ILE CG1 C 25.5 0.3 1 823 . 69 ILE CG2 C 19.3 0.3 1 824 . 69 ILE CD1 C 16.5 0.3 1 825 . 69 ILE N N 112.8 0.3 1 826 . 70 LYS H H 7.11 0.03 1 827 . 70 LYS HA H 4.43 0.04 1 828 . 70 LYS HB2 H 1.95 0.03 2 829 . 70 LYS HB3 H 1.76 0.03 2 830 . 70 LYS HG2 H 1.48 0.03 2 831 . 70 LYS HG3 H 1.32 0.04 2 832 . 70 LYS HD2 H 1.71 0.05 2 833 . 70 LYS HD3 H 1.66 0.04 2 834 . 70 LYS HE2 H 2.92 0.03 1 835 . 70 LYS HE3 H 2.92 0.03 1 836 . 70 LYS C C 180.8 0.3 1 837 . 70 LYS CA C 59.2 0.3 1 838 . 70 LYS CB C 32.1 0.3 1 839 . 70 LYS CG C 25.4 0.3 1 840 . 70 LYS CD C 29.5 0.3 1 841 . 70 LYS CE C 42.2 0.3 1 842 . 70 LYS N N 124.9 0.3 1 843 . 71 HIS H H 7.52 0.03 1 844 . 71 HIS HA H 4.39 0.03 1 845 . 71 HIS HB2 H 3.32 0.05 2 846 . 71 HIS HB3 H 3.26 0.05 2 847 . 71 HIS HD2 H 7.08 0.03 1 848 . 71 HIS C C 177.0 0.3 1 849 . 71 HIS CA C 59.3 0.3 1 850 . 71 HIS CB C 30.2 0.3 1 851 . 71 HIS CD2 C 120.1 0.3 1 852 . 71 HIS N N 120.6 0.3 1 853 . 72 TYR H H 7.94 0.03 1 854 . 72 TYR HA H 4.33 0.04 1 855 . 72 TYR HB2 H 3.21 0.03 2 856 . 72 TYR HB3 H 3.02 0.03 2 857 . 72 TYR HD1 H 6.92 0.03 1 858 . 72 TYR HD2 H 6.92 0.03 1 859 . 72 TYR HE1 H 6.68 0.04 1 860 . 72 TYR HE2 H 6.68 0.04 1 861 . 72 TYR C C 175.3 0.3 1 862 . 72 TYR CA C 59.4 0.3 1 863 . 72 TYR CB C 40.6 0.3 1 864 . 72 TYR CD1 C 132.3 0.3 1 865 . 72 TYR CD2 C 132.3 0.3 1 866 . 72 TYR CE1 C 117.2 0.3 1 867 . 72 TYR CE2 C 117.2 0.3 1 868 . 72 TYR N N 118.8 0.3 1 869 . 73 GLY H H 7.30 0.03 1 870 . 73 GLY HA2 H 4.39 0.03 2 871 . 73 GLY HA3 H 3.55 0.03 2 872 . 73 GLY C C 174.9 0.3 1 873 . 73 GLY CA C 44.8 0.3 1 874 . 73 GLY N N 101.8 0.3 1 875 . 74 VAL H H 7.89 0.03 1 876 . 74 VAL HA H 3.78 0.03 1 877 . 74 VAL HB H 1.59 0.04 1 878 . 74 VAL HG1 H 0.98 0.03 2 879 . 74 VAL HG2 H 1.00 0.04 2 880 . 74 VAL C C 175.8 0.3 1 881 . 74 VAL CA C 63.9 0.3 1 882 . 74 VAL CB C 31.3 0.3 1 883 . 74 VAL CG1 C 23.9 0.3 2 884 . 74 VAL CG2 C 22.8 0.3 2 885 . 74 VAL N N 122.3 0.3 1 886 . 75 LYS H H 9.27 0.03 1 887 . 75 LYS HA H 4.26 0.03 1 888 . 75 LYS HB2 H 1.64 0.03 2 889 . 75 LYS HB3 H 1.50 0.03 2 890 . 75 LYS HG2 H 1.71 0.03 2 891 . 75 LYS HG3 H 1.62 0.03 2 892 . 75 LYS HD2 H 1.80 0.03 2 893 . 75 LYS HD3 H 1.74 0.03 2 894 . 75 LYS HE2 H 3.10 0.03 1 895 . 75 LYS HE3 H 3.10 0.03 1 896 . 75 LYS CA C 55.0 0.3 1 897 . 75 LYS CB C 31.1 0.3 1 898 . 75 LYS CG C 25.3 0.3 1 899 . 75 LYS CD C 28.9 0.3 1 900 . 75 LYS CE C 42.3 0.3 1 901 . 75 LYS N N 129.9 0.3 1 902 . 76 PRO HA H 4.05 0.04 1 903 . 76 PRO HB2 H 2.36 0.03 2 904 . 76 PRO HB3 H 2.03 0.03 2 905 . 76 PRO HG2 H 2.27 0.04 2 906 . 76 PRO HG3 H 1.95 0.04 2 907 . 76 PRO HD2 H 3.87 0.03 2 908 . 76 PRO HD3 H 3.79 0.03 2 909 . 76 PRO C C 178.7 0.3 1 910 . 76 PRO CA C 66.0 0.3 1 911 . 76 PRO CB C 32.0 0.3 1 912 . 76 PRO CG C 28.2 0.3 1 913 . 76 PRO CD C 50.3 0.3 1 914 . 77 HIS H H 7.74 0.03 1 915 . 77 HIS HA H 4.49 0.03 1 916 . 77 HIS HB2 H 3.28 0.03 2 917 . 77 HIS HB3 H 3.01 0.03 2 918 . 77 HIS HD2 H 6.99 0.03 1 919 . 77 HIS C C 175.7 0.3 1 920 . 77 HIS CA C 58.0 0.3 1 921 . 77 HIS CB C 29.6 0.3 1 922 . 77 HIS CD2 C 119.4 0.3 1 923 . 77 HIS N N 112.6 0.3 1 924 . 78 ASP H H 7.92 0.03 1 925 . 78 ASP HA H 4.94 0.03 1 926 . 78 ASP HB2 H 2.77 0.03 2 927 . 78 ASP HB3 H 2.51 0.03 2 928 . 78 ASP C C 175.7 0.3 1 929 . 78 ASP CA C 54.0 0.3 1 930 . 78 ASP CB C 42.2 0.3 1 931 . 78 ASP N N 118.5 0.3 1 932 . 79 ILE H H 7.37 0.03 1 933 . 79 ILE HA H 3.90 0.03 1 934 . 79 ILE HB H 1.86 0.03 1 935 . 79 ILE HG12 H 1.85 0.03 2 936 . 79 ILE HG13 H 0.51 0.03 2 937 . 79 ILE HG2 H 0.92 0.03 1 938 . 79 ILE HD1 H 0.67 0.03 1 939 . 79 ILE C C 174.8 0.3 1 940 . 79 ILE CA C 63.3 0.3 1 941 . 79 ILE CB C 39.0 0.3 1 942 . 79 ILE CG1 C 28.4 0.3 1 943 . 79 ILE CG2 C 19.0 0.3 1 944 . 79 ILE CD1 C 13.6 0.3 1 945 . 79 ILE N N 121.8 0.3 1 946 . 80 PHE H H 7.128 0.03 1 947 . 80 PHE HA H 4.64 0.03 1 948 . 80 PHE HB2 H 2.89 0.03 2 949 . 80 PHE HB3 H 3.97 0.04 2 950 . 80 PHE HD1 H 7.87 0.03 1 951 . 80 PHE HD2 H 7.87 0.03 1 952 . 80 PHE HE1 H 7.32 0.03 1 953 . 80 PHE HE2 H 7.32 0.03 1 954 . 80 PHE HZ H 7.15 0.03 1 955 . 80 PHE C C 172.2 0.3 1 956 . 80 PHE CA C 56.6 0.3 1 957 . 80 PHE CB C 38.5 0.3 1 958 . 80 PHE CD1 C 133.8 0.3 1 959 . 80 PHE CD2 C 133.8 0.3 1 960 . 80 PHE CE1 C 130.3 0.3 1 961 . 80 PHE CE2 C 130.3 0.3 1 962 . 80 PHE CZ C 128.4 0.3 1 963 . 80 PHE N N 124.4 0.3 1 964 . 81 GLU H H 8.87 0.04 1 965 . 81 GLU HA H 4.55 0.03 1 966 . 81 GLU HB2 H 2.26 0.03 2 967 . 81 GLU HB3 H 1.98 0.03 2 968 . 81 GLU HG2 H 2.52 0.03 2 969 . 81 GLU HG3 H 2.39 0.03 2 970 . 81 GLU C C 179.0 0.3 1 971 . 81 GLU CA C 55.1 0.3 1 972 . 81 GLU CB C 31.2 0.3 1 973 . 81 GLU CG C 36.7 0.3 1 974 . 81 GLU N N 119.2 0.3 1 975 . 82 ALA H H 9.31 0.03 1 976 . 82 ALA HA H 4.08 0.03 1 977 . 82 ALA HB H 1.47 0.03 1 978 . 82 ALA C C 179.9 0.3 1 979 . 82 ALA CA C 57.7 0.3 1 980 . 82 ALA CB C 18.7 0.3 1 981 . 82 ALA N N 126.7 0.3 1 982 . 83 ASN H H 9.23 0.04 1 983 . 83 ASN HA H 4.68 0.03 1 984 . 83 ASN HB2 H 2.99 0.03 2 985 . 83 ASN HB3 H 2.92 0.03 2 986 . 83 ASN HD21 H 7.62 0.03 2 987 . 83 ASN HD22 H 6.78 0.03 2 988 . 83 ASN C C 177.1 0.3 1 989 . 83 ASN CA C 56.2 0.3 1 990 . 83 ASN CB C 38.0 0.3 1 991 . 83 ASN CG C 176.0 0.3 1 992 . 83 ASN N N 114.3 0.3 1 993 . 83 ASN ND2 N 110.9 0.3 1 994 . 84 ASP H H 8.58 0.03 1 995 . 84 ASP HA H 4.53 0.03 1 996 . 84 ASP HB2 H 3.18 0.03 2 997 . 84 ASP HB3 H 2.85 0.03 2 998 . 84 ASP C C 177.8 0.3 1 999 . 84 ASP CA C 57.5 0.3 1 1000 . 84 ASP CB C 41.1 0.3 1 1001 . 84 ASP N N 122.0 0.3 1 1002 . 85 LEU H H 6.89 0.03 1 1003 . 85 LEU HA H 4.41 0.03 1 1004 . 85 LEU HB2 H 2.03 0.03 2 1005 . 85 LEU HB3 H 1.24 0.03 2 1006 . 85 LEU HG H 1.42 0.03 1 1007 . 85 LEU HD1 H 0.86 0.04 2 1008 . 85 LEU HD2 H 0.83 0.04 2 1009 . 85 LEU C C 178.3 0.3 1 1010 . 85 LEU CA C 55.0 0.3 1 1011 . 85 LEU CB C 44.4 0.3 1 1012 . 85 LEU CG C 28.2 0.3 1 1013 . 85 LEU CD1 C 26.6 0.3 2 1014 . 85 LEU CD2 C 23.1 0.3 2 1015 . 85 LEU N N 113.5 0.3 1 1016 . 86 PHE H H 8.76 0.03 1 1017 . 86 PHE HA H 4.02 0.03 1 1018 . 86 PHE HB2 H 3.22 0.03 2 1019 . 86 PHE HB3 H 3.06 0.03 2 1020 . 86 PHE HD1 H 7.37 0.04 1 1021 . 86 PHE HD2 H 7.37 0.04 1 1022 . 86 PHE HE1 H 7.36 0.03 1 1023 . 86 PHE HE2 H 7.36 0.03 1 1024 . 86 PHE HZ H 7.21 0.03 1 1025 . 86 PHE C C 175.8 0.3 1 1026 . 86 PHE CA C 63.4 0.3 1 1027 . 86 PHE CB C 41.2 0.3 1 1028 . 86 PHE CD1 C 131.0 0.3 1 1029 . 86 PHE CD2 C 131.0 0.3 1 1030 . 86 PHE CE1 C 130.1 0.3 1 1031 . 86 PHE CE2 C 130.1 0.3 1 1032 . 86 PHE CZ C 128.7 0.3 1 1033 . 86 PHE N N 117.7 0.3 1 1034 . 87 GLU H H 8.39 0.04 1 1035 . 87 GLU HA H 4.56 0.03 1 1036 . 87 GLU HB2 H 2.38 0.03 2 1037 . 87 GLU HB3 H 1.99 0.03 2 1038 . 87 GLU HG2 H 2.47 0.03 2 1039 . 87 GLU HG3 H 2.25 0.03 2 1040 . 87 GLU C C 176.1 0.3 1 1041 . 87 GLU CA C 55.0 0.3 1 1042 . 87 GLU CB C 29.7 0.3 1 1043 . 87 GLU CG C 36.1 0.3 1 1044 . 87 GLU N N 112.6 0.3 1 1045 . 88 ASN H H 7.53 0.03 1 1046 . 88 ASN HA H 4.06 0.03 1 1047 . 88 ASN HB2 H 2.95 0.04 2 1048 . 88 ASN HB3 H 2.91 0.03 2 1049 . 88 ASN HD21 H 7.02 0.03 2 1050 . 88 ASN HD22 H 7.71 0.03 2 1051 . 88 ASN C C 175.3 0.3 1 1052 . 88 ASN CA C 54.2 0.3 1 1053 . 88 ASN CB C 36.8 0.3 1 1054 . 88 ASN CG C 177.9 0.3 1 1055 . 88 ASN N N 112.4 0.3 1 1056 . 88 ASN ND2 N 113.2 0.3 1 1057 . 89 THR H H 7.67 0.03 1 1058 . 89 THR HA H 4.10 0.03 1 1059 . 89 THR HB H 4.25 0.03 1 1060 . 89 THR HG2 H 1.23 0.03 1 1061 . 89 THR C C 175.7 0.3 1 1062 . 89 THR CA C 64.3 0.3 1 1063 . 89 THR CB C 68.9 0.3 1 1064 . 89 THR CG2 C 23.0 0.3 1 1065 . 89 THR N N 111.0 0.3 1 1066 . 90 ASN H H 8.62 0.03 1 1067 . 90 ASN HA H 4.86 0.03 1 1068 . 90 ASN HB2 H 2.98 0.03 2 1069 . 90 ASN HB3 H 2.76 0.03 2 1070 . 90 ASN HD21 H 7.91 0.03 2 1071 . 90 ASN HD22 H 6.94 0.03 2 1072 . 90 ASN C C 174.3 0.3 1 1073 . 90 ASN CA C 52.6 0.3 1 1074 . 90 ASN CB C 37.4 0.3 1 1075 . 90 ASN CG C 178.2 0.3 1 1076 . 90 ASN N N 118.6 0.3 1 1077 . 90 ASN ND2 N 112.2 0.3 1 1078 . 91 HIS H H 9.2 0.03 1 1079 . 91 HIS HA H 4.41 0.03 1 1080 . 91 HIS HB2 H 3.23 0.03 2 1081 . 91 HIS HB3 H 3.22 0.03 2 1082 . 91 HIS HD2 H 7.25 0.03 1 1083 . 91 HIS C C 178.2 0.3 1 1084 . 91 HIS CA C 58.3 0.3 1 1085 . 91 HIS CB C 31.3 0.3 1 1086 . 91 HIS CD2 C 115.9 0.3 1 1087 . 91 HIS N N 124.1 0.3 1 1088 . 92 THR H H 8.48 0.03 1 1089 . 92 THR HA H 3.95 0.03 1 1090 . 92 THR HB H 4.31 0.03 1 1091 . 92 THR HG2 H 1.27 0.03 1 1092 . 92 THR C C 176.6 0.3 1 1093 . 92 THR CA C 66.9 0.3 1 1094 . 92 THR CB C 68.1 0.3 1 1095 . 92 THR CG2 C 21.91 0.3 1 1096 . 92 THR N N 117.2 0.3 1 1097 . 93 GLN H H 7.65 0.03 1 1098 . 93 GLN HA H 4.18 0.03 1 1099 . 93 GLN HB2 H 2.17 0.03 2 1100 . 93 GLN HB3 H 1.96 0.03 2 1101 . 93 GLN HG2 H 2.66 0.03 2 1102 . 93 GLN HG3 H 2.32 0.03 2 1103 . 93 GLN HE21 H 7.32 0.03 2 1104 . 93 GLN HE22 H 6.82 0.03 2 1105 . 93 GLN C C 177.9 0.3 1 1106 . 93 GLN CA C 57.7 0.3 1 1107 . 93 GLN CB C 28.78 0.3 1 1108 . 93 GLN CG C 33.7 0.3 1 1109 . 93 GLN CD C 179.8 0.3 1 1110 . 93 GLN N N 122.4 0.3 1 1111 . 93 GLN NE2 N 113.1 0.3 1 1112 . 94 VAL H H 7.35 0.04 1 1113 . 94 VAL HA H 3.44 0.03 1 1114 . 94 VAL HB H 2.13 0.03 1 1115 . 94 VAL HG1 H 0.23 0.03 2 1116 . 94 VAL HG2 H 0.48 0.03 2 1117 . 94 VAL C C 178.0 0.3 1 1118 . 94 VAL CA C 65.8 0.3 1 1119 . 94 VAL CB C 30.7 0.3 1 1120 . 94 VAL CG1 C 21.5 0.3 2 1121 . 94 VAL CG2 C 20.1 0.3 2 1122 . 94 VAL N N 118.9 0.3 1 1123 . 95 GLN H H 8.05 0.03 1 1124 . 95 GLN HA H 3.79 0.03 1 1125 . 95 GLN HB2 H 2.21 0.03 2 1126 . 95 GLN HB3 H 2.19 0.03 2 1127 . 95 GLN HG2 H 2.31 0.03 2 1128 . 95 GLN HG3 H 2.16 0.03 2 1129 . 95 GLN HE21 H 7.17 0.03 2 1130 . 95 GLN HE22 H 6.79 0.03 2 1131 . 95 GLN C C 177.8 0.3 1 1132 . 95 GLN CA C 60.7 0.3 1 1133 . 95 GLN CB C 28.5 0.3 1 1134 . 95 GLN CG C 35.1 0.3 1 1135 . 95 GLN CD C 178.7 0.3 1 1136 . 95 GLN N N 117.5 0.3 1 1137 . 95 GLN NE2 N 109.2 0.3 1 1138 . 96 SER H H 8.49 0.03 1 1139 . 96 SER HA H 4.25 0.03 1 1140 . 96 SER HB2 H 4.17 0.03 2 1141 . 96 SER HB3 H 4.14 0.04 2 1142 . 96 SER C C 178.0 0.3 1 1143 . 96 SER CA C 62.5 0.3 1 1144 . 96 SER CB C 62.5 0.3 1 1145 . 96 SER N N 115.0 0.3 1 1146 . 97 THR H H 8.97 0.03 1 1147 . 97 THR HA H 4.36 0.03 1 1148 . 97 THR HB H 4.83 0.03 1 1149 . 97 THR HG1 H 6.58 0.03 1 1150 . 97 THR HG2 H 1.50 0.03 1 1151 . 97 THR C C 176.1 0.3 1 1152 . 97 THR CA C 66.8 0.3 1 1153 . 97 THR CB C 68.5 0.3 1 1154 . 97 THR CG2 C 24.4 0.3 1 1155 . 97 THR N N 121.4 0.3 1 1156 . 98 LEU H H 8.15 0.03 1 1157 . 98 LEU HA H 4.38 0.03 1 1158 . 98 LEU HB2 H 2.44 0.03 2 1159 . 98 LEU HB3 H 1.73 0.03 2 1160 . 98 LEU HG H 2.36 0.03 1 1161 . 98 LEU HD1 H 1.04 0.03 2 1162 . 98 LEU HD2 H 1.05 0.03 2 1163 . 98 LEU C C 178.2 0.3 1 1164 . 98 LEU CA C 58.6 0.3 1 1165 . 98 LEU CB C 42.3 0.3 1 1166 . 98 LEU CG C 27.0 0.3 1 1167 . 98 LEU CD1 C 26.2 0.3 2 1168 . 98 LEU CD2 C 22.2 0.3 2 1169 . 98 LEU N N 121.0 0.3 1 1170 . 99 ILE H H 8.60 0.03 1 1171 . 99 ILE HA H 3.63 0.03 1 1172 . 99 ILE HB H 2.05 0.03 1 1173 . 99 ILE HG12 H 1.94 0.03 2 1174 . 99 ILE HG13 H 1.15 0.03 2 1175 . 99 ILE HG2 H 0.99 0.03 1 1176 . 99 ILE HD1 H 0.93 0.03 1 1177 . 99 ILE C C 178.9 0.3 1 1178 . 99 ILE CA C 65.2 0.3 1 1179 . 99 ILE CB C 38.4 0.3 1 1180 . 99 ILE CG1 C 29.7 0.3 1 1181 . 99 ILE CG2 C 17.1 0.3 1 1182 . 99 ILE CD1 C 13.8 0.4 1 1183 . 99 ILE N N 120.5 0.3 1 1184 . 100 ALA H H 8.37 0.03 1 1185 . 100 ALA HA H 4.278 0.03 1 1186 . 100 ALA HB H 1.70 0.03 1 1187 . 100 ALA C C 181.4 0.3 1 1188 . 100 ALA CA C 55.1 0.3 1 1189 . 100 ALA CB C 18.2 0.3 1 1190 . 100 ALA N N 124.1 0.3 1 1191 . 101 LEU H H 9.05 0.03 1 1192 . 101 LEU HA H 4.17 0.03 1 1193 . 101 LEU HB2 H 2.64 0.03 2 1194 . 101 LEU HB3 H 1.61 0.03 2 1195 . 101 LEU HG H 1.94 0.03 1 1196 . 101 LEU HD1 H 1.21 0.03 2 1197 . 101 LEU HD2 H 0.98 0.03 2 1198 . 101 LEU C C 177.4 0.3 1 1199 . 101 LEU CA C 58.0 0.3 1 1200 . 101 LEU CB C 42.3 0.3 1 1201 . 101 LEU CG C 27.5 0.3 1 1202 . 101 LEU CD1 C 26.6 0.3 2 1203 . 101 LEU CD2 C 24.6 0.3 2 1204 . 101 LEU N N 122.2 0.3 1 1205 . 102 ALA H H 8.35 0.03 1 1206 . 102 ALA HA H 3.39 0.03 1 1207 . 102 ALA HB H 0.45 0.03 1 1208 . 102 ALA C C 180.6 0.3 1 1209 . 102 ALA CA C 55.5 0.3 1 1210 . 102 ALA CB C 16.3 0.3 1 1211 . 102 ALA N N 122.2 0.3 1 1212 . 103 SER H H 8.11 0.03 1 1213 . 103 SER HA H 4.18 0.03 1 1214 . 103 SER HB2 H 4.03 0.03 2 1215 . 103 SER HB3 H 4.01 0.03 2 1216 . 103 SER C C 177.0 0.3 1 1217 . 103 SER CA C 61.2 0.3 1 1218 . 103 SER CB C 62.9 0.3 1 1219 . 103 SER N N 112.8 0.3 1 1220 . 104 GLN H H 8.09 0.03 1 1221 . 104 GLN HA H 4.21 0.03 1 1222 . 104 GLN HB2 H 2.29 0.03 2 1223 . 104 GLN HB3 H 2.21 0.03 2 1224 . 104 GLN HG2 H 2.21 0.03 2 1225 . 104 GLN HG3 H 2.11 0.03 2 1226 . 104 GLN HE21 H 7.22 0.03 2 1227 . 104 GLN HE22 H 6.70 0.03 2 1228 . 104 GLN C C 178.1 0.3 1 1229 . 104 GLN CA C 57.4 0.3 1 1230 . 104 GLN CB C 28.3 0.3 1 1231 . 104 GLN CG C 33.2 0.3 1 1232 . 104 GLN CD C 178.0 0.3 1 1233 . 104 GLN N N 122.5 0.3 1 1234 . 104 GLN NE2 N 110.6 0.3 1 1235 . 105 ALA H H 8.48 0.03 1 1236 . 105 ALA HA H 4.79 0.04 1 1237 . 105 ALA HB H 1.74 0.03 1 1238 . 105 ALA C C 179.1 0.3 1 1239 . 105 ALA CA C 53.9 0.3 1 1240 . 105 ALA CB C 19.6 0.3 1 1241 . 105 ALA N N 122.1 0.3 1 1242 . 106 LYS H H 7.57 0.03 1 1243 . 106 LYS HA H 4.32 0.03 1 1244 . 106 LYS HB2 H 1.99 0.05 2 1245 . 106 LYS HB3 H 1.97 0.03 2 1246 . 106 LYS HG2 H 1.60 0.03 2 1247 . 106 LYS HG3 H 1.54 0.03 2 1248 . 106 LYS HD2 H 1.70 0.03 1 1249 . 106 LYS HD3 H 1.70 0.03 1 1250 . 106 LYS HE2 H 2.97 0.03 1 1251 . 106 LYS HE3 H 2.97 0.03 1 1252 . 106 LYS C C 177.3 0.3 1 1253 . 106 LYS CA C 57.4 0.3 1 1254 . 106 LYS CB C 32.5 0.3 1 1255 . 106 LYS CG C 25.1 0.3 1 1256 . 106 LYS CD C 29.2 0.3 1 1257 . 106 LYS CE C 42.2 0.3 1 1258 . 106 LYS N N 116.8 0.3 1 1259 . 107 THR H H 7.81 0.03 1 1260 . 107 THR HA H 4.42 0.03 1 1261 . 107 THR HB H 4.33 0.04 1 1262 . 107 THR HG2 H 1.24 0.03 1 1263 . 107 THR C C 174.0 0.3 1 1264 . 107 THR CA C 62.2 0.3 1 1265 . 107 THR CB C 69.9 0.3 1 1266 . 107 THR CG2 C 21.6 0.3 1 1267 . 107 THR N N 111.6 0.3 1 1268 . 108 LYS H H 7.55 0.03 1 1269 . 108 LYS HA H 4.19 0.03 1 1270 . 108 LYS HB2 H 1.93 0.03 2 1271 . 108 LYS HB3 H 1.84 0.03 2 1272 . 108 LYS HG2 H 1.46 0.03 1 1273 . 108 LYS HG3 H 1.46 0.03 1 1274 . 108 LYS HD2 H 1.58 0.03 1 1275 . 108 LYS HD3 H 1.58 0.03 1 1276 . 108 LYS HE2 H 2.74 0.03 2 1277 . 108 LYS HE3 H 2.67 0.03 2 1278 . 108 LYS CA C 57.5 0.3 1 1279 . 108 LYS CB C 33.5 0.3 1 1280 . 108 LYS CG C 24.8 0.3 1 1281 . 108 LYS CD C 28.9 0.3 1 1282 . 108 LYS CE C 42.3 0.3 1 1283 . 108 LYS N N 128.3 0.3 1 stop_ save_