data_5220 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and dynamics of melanoma inhibitory activity protein ; _BMRB_accession_number 5220 _BMRB_flat_file_name bmr5220.str _Entry_type original _Submission_date 2001-11-29 _Accession_date 2001-11-29 _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 Lougheed J. C. . 2 Domaille P. J. . 3 Handel T. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 656 "13C chemical shifts" 386 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-23 original BMRB . stop_ _Original_release_date 2001-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Dynamics of Melanoma Inhibitory Activity Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21986766 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lougheed J. C. . 2 Domaille P. J. . 3 Handel T. M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 22 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 211 _Page_last 223 _Year 2002 _Details . loop_ _Keyword CD-RAP MIA 'SH3 subdomain' 'ambiguous restraints' 'automated NOE assignments' stop_ save_ ################################## # Molecular system description # ################################## save_system_MIA _Saveframe_category molecular_system _Mol_system_name 'Melanoma Inhibitory Activity Protein' _Abbreviation_common MIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Melanoma Inhibitory Activity Protein' $MIA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'melanoma inhibitory activity protein' _Abbreviation_common MIA _Molecular_mass 12237 _Mol_thiol_state 'all disulfide bound' _Details 'homology to SH3 domains' ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MGPMPKLADRKLCADQECSH PISMAVALQDYMAPDCRFLT IHRGQVVYVFSKLKGRGRLF WGGSVQGDYYGDLAARLGYF PSSIVREDQTLKPGKVDVKT DKWDFYCQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 PRO 4 MET 5 PRO 6 LYS 7 LEU 8 ALA 9 ASP 10 ARG 11 LYS 12 LEU 13 CYS 14 ALA 15 ASP 16 GLN 17 GLU 18 CYS 19 SER 20 HIS 21 PRO 22 ILE 23 SER 24 MET 25 ALA 26 VAL 27 ALA 28 LEU 29 GLN 30 ASP 31 TYR 32 MET 33 ALA 34 PRO 35 ASP 36 CYS 37 ARG 38 PHE 39 LEU 40 THR 41 ILE 42 HIS 43 ARG 44 GLY 45 GLN 46 VAL 47 VAL 48 TYR 49 VAL 50 PHE 51 SER 52 LYS 53 LEU 54 LYS 55 GLY 56 ARG 57 GLY 58 ARG 59 LEU 60 PHE 61 TRP 62 GLY 63 GLY 64 SER 65 VAL 66 GLN 67 GLY 68 ASP 69 TYR 70 TYR 71 GLY 72 ASP 73 LEU 74 ALA 75 ALA 76 ARG 77 LEU 78 GLY 79 TYR 80 PHE 81 PRO 82 SER 83 SER 84 ILE 85 VAL 86 ARG 87 GLU 88 ASP 89 GLN 90 THR 91 LEU 92 LYS 93 PRO 94 GLY 95 LYS 96 VAL 97 ASP 98 VAL 99 LYS 100 THR 101 ASP 102 LYS 103 TRP 104 ASP 105 PHE 106 TYR 107 CYS 108 GLN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 4731 'human melanoma inhibitory activity protein' 100.00 108 100.00 100.00 9.09e-58 PDB 1HJD 'Melanoma Inhibitory Activity (Mia) Protein' 92.59 101 100.00 100.00 9.89e-53 PDB 1I1J 'Structure Of Melanoma Inhibitory Activity Protein: A Member Of A New Family Of Secreted Proteins' 100.00 108 100.00 100.00 9.09e-58 PDB 1K0X 'Solution Structure Of Melanoma Inhibitory Activity Protein' 100.00 108 100.00 100.00 9.09e-58 DBJ BAG63518 'unnamed protein product [Homo sapiens]' 92.59 131 100.00 100.00 1.83e-52 EMBL CAA53203 'melanoma derived growth regulatory protein MIA [Homo sapiens]' 99.07 131 100.00 100.00 2.26e-57 EMBL CAA59195 'melanoma growth regulatory protein [Homo sapiens]' 99.07 131 100.00 100.00 2.26e-57 EMBL CAG46449 'MIA [Homo sapiens]' 99.07 131 100.00 100.00 2.26e-57 GenBank AAF76220 'melanoma inhibitory activity protein [Mesocricetus auratus]' 88.89 96 100.00 100.00 1.78e-49 GenBank AAH05910 'Melanoma inhibitory activity [Homo sapiens]' 99.07 131 100.00 100.00 2.26e-57 GenBank AAP35693 'melanoma inhibitory activity [Homo sapiens]' 99.07 131 100.00 100.00 2.26e-57 GenBank AAP36443 'Homo sapiens melanoma inhibitory activity [synthetic construct]' 99.07 132 100.00 100.00 2.31e-57 GenBank AAX29533 'melanoma inhibitory activity [synthetic construct]' 99.07 132 100.00 100.00 2.31e-57 REF NP_006524 'melanoma inhibitory activity [Homo sapiens]' 99.07 131 100.00 100.00 2.26e-57 REF XP_001098600 'PREDICTED: melanoma inhibitory activity isoform 1 [Macaca mulatta]' 99.07 131 99.07 100.00 1.30e-56 REF XP_001098701 'PREDICTED: melanoma inhibitory activity isoform 2 [Macaca mulatta]' 99.07 131 99.07 100.00 1.30e-56 REF XP_001146858 'PREDICTED: melanoma inhibitory activity isoform 1 [Pan troglodytes]' 99.07 131 100.00 100.00 2.26e-57 REF XP_001147008 'PREDICTED: melanoma inhibitory activity isoform 2 [Pan troglodytes]' 99.07 131 100.00 100.00 2.26e-57 SWISS-PROT Q16674 'Melanoma-derived growth regulatory protein precursor (Melanoma inhibitory activity)' 99.07 131 100.00 100.00 2.26e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MIA Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MIA 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MIA . mM 0.7 0.9 '[U-13C; U-15N]' 'sodium acetate' 20 mM . . [U-2H] azide 0.02 % . . . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Task 'automated assignment of NOEs' 'structure calculation' stop_ _Details 'M.NILGES, J. MOL. BIOL. 269, 408-422, 1997.' save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'data analysis' stop_ _Details 'P.J. Kraulis' save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.0 loop_ _Task processing stop_ _Details 'W. Boucher' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCANNH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANNH' _Sample_label . save_ save_3D_CBCA(CO)NNH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NNH' _Sample_label . save_ save_4D_HCC(CO)NNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NNH' _Sample_label . save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_2D_CBHD_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHD' _Sample_label . save_ save_2D_CBHE_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHE' _Sample_label . save_ save_13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_4D_13C/15N-separated_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_4D_13C-separated_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY(centered_on_aromatic_carbons)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY(centered on aromatic carbons)' _Sample_label . save_ save_3D_1H-TOCSY-relayed_ct-[13C,_1H]-HMQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-TOCSY-relayed ct-[13C, 1H]-HMQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 4.33 .03 n/a pressure 1 . atm temperature 298 0.5 K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH* 4.33 .03 n/a pressure 1 . atm temperature 298 0.5 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCANNH' '3D CBCA(CO)NNH' '4D HCC(CO)NNH' '3D HCCH-TOCSY' '2D CBHD' '2D CBHE' '13C HSQC' '4D 13C/15N-separated NOESY' '3D 13C-separated NOESY' '4D 13C-separated NOESY' '3D 13C-separated NOESY(centered on aromatic carbons)' '3D 1H-TOCSY-relayed ct-[13C, 1H]-HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Melanoma Inhibitory Activity Protein' _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 4.0767 0.005 1 2 . 1 MET HB2 H 2.2073 0.007 1 3 . 1 MET HB3 H 2.2073 0.007 1 4 . 1 MET HE H 2.146 0.005 1 5 . 1 MET HG2 H 2.6707 0.006 2 6 . 1 MET HG3 H 2.612 0.006 2 7 . 1 MET CA C 55.1 0.05 1 8 . 1 MET CB C 33.01 0.05 1 9 . 1 MET CE C 17.081 0.05 1 10 . 1 MET CG C 30.9127 0.05 1 11 . 2 GLY HA2 H 4.3805 0.005 2 12 . 2 GLY HA3 H 3.5275 0.005 2 13 . 2 GLY H H 8.708 0.005 1 14 . 2 GLY CA C 44.2195 0.05 1 15 . 2 GLY N N 111.904 0.05 1 16 . 3 PRO HA H 4.1077 0.005 1 17 . 3 PRO HB2 H 2.1073 0.019 2 18 . 3 PRO HB3 H 1.8598 0.011 2 19 . 3 PRO HD2 H 3.5906 0.005 2 20 . 3 PRO HD3 H 3.4534 0.012 2 21 . 3 PRO HG2 H 2.0364 0.005 2 22 . 3 PRO HG3 H 1.9167 0.009 2 23 . 3 PRO CA C 63.1722 0.05 1 24 . 3 PRO CB C 32.5185 0.104 1 25 . 3 PRO CD C 49.9333 0.096 1 26 . 3 PRO CG C 27.057 0.05 1 27 . 4 MET HA H 5.0515 0.013 1 28 . 4 MET HB2 H 1.946 0.012 2 29 . 4 MET HB3 H 1.7667 0.007 2 30 . 4 MET HE H 2.121 0.005 1 31 . 4 MET HG2 H 2.7185 0.005 2 32 . 4 MET HG3 H 2.5253 0.005 2 33 . 4 MET H H 7.933 0.005 1 34 . 4 MET CA C 51.991 0.05 1 35 . 4 MET CB C 33.184 0.062 1 36 . 4 MET CE C 17.427 0.05 1 37 . 4 MET CG C 34.1725 0.065 1 38 . 4 MET N N 121.548 0.05 1 39 . 5 PRO HA H 4.2281 0.01 1 40 . 5 PRO HB2 H 2.2191 0.018 2 41 . 5 PRO HB3 H 1.5142 0.013 2 42 . 5 PRO HD2 H 3.8685 0.007 2 43 . 5 PRO HD3 H 3.2789 0.009 2 44 . 5 PRO HG2 H 1.9787 0.011 2 45 . 5 PRO HG3 H 1.877 0.014 2 46 . 5 PRO CA C 62.6815 0.092 1 47 . 5 PRO CB C 31.8904 0.148 1 48 . 5 PRO CD C 50.5941 0.07 1 49 . 5 PRO CG C 27.9135 0.05 1 50 . 6 LYS HA H 2.9163 0.012 1 51 . 6 LYS HB2 H 1.384 0.027 2 52 . 6 LYS HB3 H 1.2402 0.005 2 53 . 6 LYS HD2 H 1.6402 0.005 2 54 . 6 LYS HD3 H 1.592 0.005 2 55 . 6 LYS HE2 H 2.8887 0.007 2 56 . 6 LYS HE3 H 2.804 0.01 2 57 . 6 LYS HG2 H 1.5974 0.005 2 58 . 6 LYS HG3 H 1.345 0.005 2 59 . 6 LYS H H 8.277 0.005 1 60 . 6 LYS CA C 56.397 0.061 1 61 . 6 LYS CB C 32.4276 0.182 1 62 . 6 LYS CD C 29.6318 0.05 1 63 . 6 LYS CE C 41.708 0.05 1 64 . 6 LYS CG C 24.602 0.05 1 65 . 6 LYS N N 118.89 0.05 1 66 . 7 LEU HA H 3.8621 0.009 1 67 . 7 LEU HB2 H 1.0636 0.01 2 68 . 7 LEU HB3 H 0.8988 0.006 2 69 . 7 LEU HD1 H 0.5299 0.005 2 70 . 7 LEU HD2 H -0.0656 0.005 2 71 . 7 LEU HG H 0.87 0.006 1 72 . 7 LEU H H 3.985 0.005 1 73 . 7 LEU CA C 54.851 0.102 1 74 . 7 LEU CB C 43.0856 0.104 1 75 . 7 LEU CD1 C 22.4494 0.05 1 76 . 7 LEU CD2 C 24.47 0.05 1 77 . 7 LEU CG C 26.431 0.05 1 78 . 7 LEU N N 117.521 0.05 1 79 . 8 ALA HA H 4.289 0.005 1 80 . 8 ALA HB H 1.7175 0.005 1 81 . 8 ALA H H 6.571 0.005 1 82 . 8 ALA CA C 51.227 0.05 1 83 . 8 ALA CB C 25.594 0.05 1 84 . 8 ALA N N 112.435 0.05 1 85 . 9 ASP HA H 4.7135 0.005 1 86 . 9 ASP HB2 H 2.9007 0.011 2 87 . 9 ASP HB3 H 2.558 0.008 2 88 . 9 ASP H H 9.275 0.005 1 89 . 9 ASP CA C 55.862 0.05 1 90 . 9 ASP CB C 42.99 0.13 1 91 . 9 ASP N N 120.141 0.05 1 92 . 10 ARG HA H 5.2081 0.011 1 93 . 10 ARG HB2 H 1.998 0.009 1 94 . 10 ARG HB3 H 1.5848 0.005 1 95 . 10 ARG HD2 H 3.3033 0.007 2 96 . 10 ARG HD3 H 3.1109 0.011 2 97 . 10 ARG HG2 H 1.6529 0.011 2 98 . 10 ARG HG3 H 1.5571 0.016 2 99 . 10 ARG H H 7.819 0.005 1 100 . 10 ARG HE H 8.287 0.005 1 101 . 10 ARG CA C 54.8408 0.05 1 102 . 10 ARG CB C 35.6403 0.051 1 103 . 10 ARG CD C 42.75 0.05 1 104 . 10 ARG CG C 28.1462 0.067 1 105 . 10 ARG N N 119.051 0.05 1 106 . 10 ARG NE N 85.282 0.05 1 107 . 11 LYS HA H 4.9037 0.005 1 108 . 11 LYS HB2 H 1.534 0.028 1 109 . 11 LYS HB3 H 1.534 0.028 1 110 . 11 LYS HG2 H 1.304 0.005 2 111 . 11 LYS HG3 H 1.186 0.005 2 112 . 11 LYS H H 9.368 0.005 1 113 . 11 LYS CA C 54.227 0.059 1 114 . 11 LYS CB C 37.22 0.137 1 115 . 11 LYS CG C 23.879 0.05 1 116 . 11 LYS N N 117.579 0.05 1 117 . 12 LEU HA H 5.2662 0.012 1 118 . 12 LEU HB2 H 1.3631 0.012 1 119 . 12 LEU HB3 H 1.5123 0.006 1 120 . 12 LEU HD1 H 0.7996 0.006 2 121 . 12 LEU HD2 H 0.7226 0.005 2 122 . 12 LEU HG H 1.3237 0.005 1 123 . 12 LEU H H 8.887 0.005 1 124 . 12 LEU CA C 53.0254 0.081 1 125 . 12 LEU CB C 43.8964 0.083 1 126 . 12 LEU CD1 C 24.8782 0.05 1 127 . 12 LEU CD2 C 23.7213 0.097 1 128 . 12 LEU CG C 26.973 0.05 1 129 . 12 LEU N N 120.259 0.05 1 130 . 13 CYS HA H 5.0915 0.005 1 131 . 13 CYS HB2 H 4.099 0.006 1 132 . 13 CYS HB3 H 3.368 0.008 1 133 . 13 CYS H H 9.174 0.005 1 134 . 13 CYS CA C 53.323 0.05 1 135 . 13 CYS CB C 50.3 0.088 1 136 . 13 CYS N N 118.223 0.05 1 137 . 14 ALA HA H 4.5205 0.005 1 138 . 14 ALA HB H 1.252 0.005 1 139 . 14 ALA H H 10.342 0.005 1 140 . 14 ALA CA C 53.547 0.143 1 141 . 14 ALA CB C 19.587 0.05 1 142 . 14 ALA N N 123.217 0.05 1 143 . 15 ASP HA H 4.671 0.01 1 144 . 15 ASP HB2 H 2.954 0.008 2 145 . 15 ASP HB3 H 2.7817 0.01 2 146 . 15 ASP H H 7.601 0.005 1 147 . 15 ASP CA C 52.245 0.05 1 148 . 15 ASP CB C 42.992 0.052 1 149 . 15 ASP N N 111.189 0.05 1 150 . 16 GLN HA H 3.9177 0.005 1 151 . 16 GLN HB2 H 2.17 0.005 2 152 . 16 GLN HB3 H 2.1135 0.007 2 153 . 16 GLN HG2 H 2.4658 0.005 1 154 . 16 GLN HG3 H 2.4658 0.005 1 155 . 16 GLN H H 8.999 0.005 1 156 . 16 GLN HE21 H 7.547 0.005 2 157 . 16 GLN HE22 H 6.897 0.005 2 158 . 16 GLN CA C 58.97 0.05 1 159 . 16 GLN CB C 28.6258 0.147 1 160 . 16 GLN CG C 33.8 0.101 1 161 . 16 GLN N N 118.165 0.05 1 162 . 16 GLN NE2 N 111.981 0.05 1 163 . 17 GLU HA H 4.3822 0.005 1 164 . 17 GLU HB2 H 2.2317 0.01 1 165 . 17 GLU HB3 H 1.8375 0.009 1 166 . 17 GLU HG2 H 2.3775 0.007 2 167 . 17 GLU HG3 H 2.3156 0.007 2 168 . 17 GLU H H 7.834 0.005 1 169 . 17 GLU CA C 55.57 0.05 1 170 . 17 GLU CB C 28.7961 0.05 1 171 . 17 GLU CG C 35.3188 0.05 1 172 . 17 GLU N N 113.762 0.05 1 173 . 18 CYS HA H 4.729 0.005 1 174 . 18 CYS HB2 H 3.672 0.005 2 175 . 18 CYS HB3 H 3.221 0.005 2 176 . 18 CYS H H 8.436 0.005 1 177 . 18 CYS CA C 58.602 0.05 1 178 . 18 CYS CB C 46.1555 0.05 1 179 . 18 CYS N N 120.024 0.05 1 180 . 19 SER HA H 4.3703 0.008 1 181 . 19 SER HB2 H 3.537 0.005 1 182 . 19 SER HB3 H 3.793 0.018 1 183 . 19 SER H H 9.82 0.005 1 184 . 19 SER CA C 59.3945 0.05 1 185 . 19 SER CB C 65.4595 0.158 1 186 . 19 SER N N 112.698 0.05 1 187 . 20 HIS HA H 4.9865 0.012 1 188 . 20 HIS HB2 H 3.311 0.005 1 189 . 20 HIS HB3 H 2.738 0.008 1 190 . 20 HIS HD2 H 7.308 0.005 1 191 . 20 HIS HE1 H 8.445 0.005 1 192 . 20 HIS H H 8.166 0.005 1 193 . 20 HIS CA C 52.7965 0.059 1 194 . 20 HIS CB C 29.57 0.05 1 195 . 20 HIS CD2 C 120.335 0.05 1 196 . 20 HIS CE1 C 136.396 0.05 1 197 . 20 HIS N N 120.361 0.05 1 198 . 21 PRO HA H 3.5212 0.01 1 199 . 21 PRO HB2 H 1.5007 0.012 2 200 . 21 PRO HB3 H 1.006 0.008 2 201 . 21 PRO HD2 H 3.548 0.005 2 202 . 21 PRO HD3 H 3.393 0.005 2 203 . 21 PRO HG2 H 1.7333 0.009 2 204 . 21 PRO HG3 H 1.4 0.006 2 205 . 21 PRO CA C 63.0436 0.05 1 206 . 21 PRO CB C 30.8169 0.072 1 207 . 21 PRO CD C 50.0885 0.05 1 208 . 21 PRO CG C 26.7337 0.058 1 209 . 22 ILE HA H 4.3436 0.014 1 210 . 22 ILE HB H 1.2736 0.007 1 211 . 22 ILE HD1 H 0.5187 0.006 1 212 . 22 ILE HG12 H 1.7701 0.015 2 213 . 22 ILE HG13 H 0.5961 0.018 2 214 . 22 ILE HG2 H 0.7852 0.009 1 215 . 22 ILE H H 9.128 0.005 1 216 . 22 ILE CA C 62.0703 0.18 1 217 . 22 ILE CB C 41.1935 0.066 1 218 . 22 ILE CD1 C 14.4748 0.05 1 219 . 22 ILE CG1 C 28.6292 0.08 1 220 . 22 ILE CG2 C 16.1672 0.05 1 221 . 22 ILE N N 120.55 0.05 1 222 . 23 SER HA H 4.932 0.005 1 223 . 23 SER HB2 H 3.8285 0.005 1 224 . 23 SER HB3 H 3.8285 0.005 1 225 . 23 SER H H 7.62 0.005 1 226 . 23 SER CA C 56.23 0.071 1 227 . 23 SER CB C 65.463 0.077 1 228 . 23 SER N N 108.882 0.05 1 229 . 24 MET HA H 4.9145 0.005 1 230 . 24 MET HB2 H 1.7969 0.005 2 231 . 24 MET HB3 H 1.9409 0.016 2 232 . 24 MET HE H 1.843 0.005 1 233 . 24 MET HG2 H 2.197 0.005 2 234 . 24 MET HG3 H 2.0383 0.005 2 235 . 24 MET H H 8.561 0.005 1 236 . 24 MET CA C 54.4455 0.121 1 237 . 24 MET CB C 35.6091 0.13 1 238 . 24 MET CE C 16.744 0.05 1 239 . 24 MET CG C 31.8753 0.05 1 240 . 24 MET N N 117.024 0.05 1 241 . 25 ALA HA H 5.2885 0.005 1 242 . 25 ALA HB H 1.19 0.005 1 243 . 25 ALA H H 9.433 0.005 1 244 . 25 ALA CA C 49.957 0.05 1 245 . 25 ALA CB C 23.425 0.055 1 246 . 25 ALA N N 127.604 0.05 1 247 . 26 VAL HA H 4.8356 0.013 1 248 . 26 VAL HB H 1.7967 0.006 1 249 . 26 VAL HG1 H 0.868 0.005 2 250 . 26 VAL HG2 H 0.842 0.005 2 251 . 26 VAL H H 8.404 0.005 1 252 . 26 VAL CA C 60.0093 0.063 1 253 . 26 VAL CB C 34.967 0.05 1 254 . 26 VAL CG1 C 21.692 0.05 1 255 . 26 VAL CG2 C 20.485 0.05 1 256 . 26 VAL N N 118.605 0.05 1 257 . 27 ALA HA H 4.561 0.006 1 258 . 27 ALA HB H 1.3955 0.005 1 259 . 27 ALA H H 8.81 0.005 1 260 . 27 ALA CA C 52.648 0.05 1 261 . 27 ALA CB C 19.593 0.05 1 262 . 27 ALA N N 127.297 0.05 1 263 . 28 LEU HA H 4.2766 0.005 1 264 . 28 LEU HB2 H 1.6178 0.005 1 265 . 28 LEU HB3 H 1.6178 0.005 1 266 . 28 LEU HD1 H 0.794 0.005 2 267 . 28 LEU HD2 H 0.7807 0.009 2 268 . 28 LEU HG H 1.572 0.005 1 269 . 28 LEU H H 9.749 0.005 1 270 . 28 LEU CA C 55.186 0.05 1 271 . 28 LEU CB C 43.2483 0.079 1 272 . 28 LEU CD1 C 22.0767 0.05 1 273 . 28 LEU CD2 C 25.417 0.05 1 274 . 28 LEU CG C 26.8757 0.05 1 275 . 28 LEU N N 125.932 0.05 1 276 . 29 GLN HA H 4.546 0.005 1 277 . 29 GLN HB2 H 2.2345 0.005 2 278 . 29 GLN HB3 H 1.8782 0.007 2 279 . 29 GLN H H 7.416 0.005 1 280 . 29 GLN HE21 H 7.548 0.005 2 281 . 29 GLN HE22 H 6.881 0.005 2 282 . 29 GLN CA C 53.483 0.05 1 283 . 29 GLN CB C 33.2975 0.119 1 284 . 29 GLN N N 112.942 0.05 1 285 . 29 GLN NE2 N 111.6285 0.05 1 286 . 30 ASP HA H 4.843 0.008 1 287 . 30 ASP HB2 H 2.6697 0.006 2 288 . 30 ASP HB3 H 2.5887 0.006 2 289 . 30 ASP H H 8.302 0.005 1 290 . 30 ASP CA C 54.272 0.05 1 291 . 30 ASP CB C 41.915 0.052 1 292 . 30 ASP N N 117.488 0.05 1 293 . 31 TYR HA H 4.615 0.007 1 294 . 31 TYR HB2 H 2.6407 0.005 1 295 . 31 TYR HB3 H 2.9067 0.009 1 296 . 31 TYR HD1 H 7.401 0.005 1 297 . 31 TYR HD2 H 7.401 0.005 1 298 . 31 TYR HE1 H 6.933 0.005 1 299 . 31 TYR HE2 H 6.933 0.005 1 300 . 31 TYR H H 9.145 0.005 1 301 . 31 TYR CA C 58.3035 0.137 1 302 . 31 TYR CB C 43.0295 0.094 1 303 . 31 TYR CD1 C 134.119 0.05 1 304 . 31 TYR CD2 C 134.119 0.05 1 305 . 31 TYR CE1 C 117.998 0.05 1 306 . 31 TYR CE2 C 117.998 0.05 1 307 . 31 TYR N N 123.302 0.05 1 308 . 32 MET HA H 4.503 0.005 1 309 . 32 MET HB2 H 1.724 0.006 1 310 . 32 MET HB3 H 1.724 0.006 1 311 . 32 MET HE H 1.974 0.005 1 312 . 32 MET HG2 H 2.4784 0.008 2 313 . 32 MET HG3 H 2.3518 0.005 2 314 . 32 MET H H 7.984 0.005 1 315 . 32 MET CA C 52.8 0.058 1 316 . 32 MET CB C 32.334 0.148 1 317 . 32 MET CE C 17.133 0.05 1 318 . 32 MET CG C 32.0135 0.071 1 319 . 32 MET N N 127.123 0.05 1 320 . 33 ALA HA H 4.037 0.005 1 321 . 33 ALA HB H 1.322 0.005 1 322 . 33 ALA H H 7.856 0.005 1 323 . 33 ALA CA C 50.926 0.05 1 324 . 33 ALA CB C 20.676 0.051 1 325 . 33 ALA N N 128.65 0.05 1 326 . 34 PRO HA H 4.2482 0.005 1 327 . 34 PRO HB2 H 2.1359 0.01 2 328 . 34 PRO HB3 H 1.6897 0.01 2 329 . 34 PRO HD2 H 3.7849 0.012 2 330 . 34 PRO HD3 H 3.2322 0.007 2 331 . 34 PRO HG2 H 1.5057 0.006 2 332 . 34 PRO HG3 H 1.3433 0.007 2 333 . 34 PRO CA C 64.3038 0.05 1 334 . 34 PRO CB C 32.5594 0.074 1 335 . 34 PRO CD C 52.459 0.084 1 336 . 34 PRO CG C 27.0557 0.05 1 337 . 35 ASP HA H 4.58 0.026 1 338 . 35 ASP HB2 H 3.0595 0.023 1 339 . 35 ASP HB3 H 3.0595 0.023 1 340 . 35 ASP H H 7.409 0.005 1 341 . 35 ASP CA C 53.466 0.082 1 342 . 35 ASP CB C 42.116 0.111 1 343 . 35 ASP N N 108.892 0.05 1 344 . 36 CYS HA H 4.7505 0.005 1 345 . 36 CYS HB2 H 3.6397 0.007 2 346 . 36 CYS HB3 H 3.354 0.005 2 347 . 36 CYS H H 8.729 0.005 1 348 . 36 CYS CA C 58.453 0.072 1 349 . 36 CYS CB C 41.899 0.05 1 350 . 36 CYS N N 114.991 0.05 1 351 . 37 ARG HA H 4.309 0.007 1 352 . 37 ARG HB2 H 1.493 0.005 1 353 . 37 ARG HB3 H 1.826 0.005 1 354 . 37 ARG HD2 H 3.4715 0.005 2 355 . 37 ARG HD3 H 2.5625 0.005 2 356 . 37 ARG HG2 H 1.892 0.005 2 357 . 37 ARG HG3 H 1.628 0.005 2 358 . 37 ARG H H 9.325 0.005 1 359 . 37 ARG CA C 58.47 0.05 1 360 . 37 ARG CB C 32.441 0.05 1 361 . 37 ARG CD C 44.461 0.082 1 362 . 37 ARG CG C 26.534 0.104 1 363 . 37 ARG N N 122.298 0.05 1 364 . 38 PHE HA H 5.3922 0.012 1 365 . 38 PHE HB2 H 3.7825 0.011 1 366 . 38 PHE HB3 H 3.1245 0.005 1 367 . 38 PHE HD1 H 7.351 0.005 1 368 . 38 PHE HD2 H 7.351 0.005 1 369 . 38 PHE HE1 H 6.839 0.005 1 370 . 38 PHE HE2 H 6.839 0.005 1 371 . 38 PHE HZ H 6.575 0.005 1 372 . 38 PHE H H 8.438 0.005 1 373 . 38 PHE CA C 57.37 0.073 1 374 . 38 PHE CB C 42.399 0.141 1 375 . 38 PHE CD1 C 133.288 0.05 1 376 . 38 PHE CD2 C 133.288 0.05 1 377 . 38 PHE CE1 C 130.695 0.05 1 378 . 38 PHE CE2 C 130.695 0.05 1 379 . 38 PHE CZ C 129.468 0.05 1 380 . 38 PHE N N 115.617 0.05 1 381 . 39 LEU HA H 4.6424 0.008 1 382 . 39 LEU HB2 H 1.6546 0.006 2 383 . 39 LEU HB3 H 1.4553 0.005 2 384 . 39 LEU HD1 H 0.9734 0.005 2 385 . 39 LEU HD2 H 0.8984 0.005 2 386 . 39 LEU HG H 1.5729 0.005 1 387 . 39 LEU H H 9.144 0.005 1 388 . 39 LEU CA C 53.775 0.059 1 389 . 39 LEU CB C 45.196 0.061 1 390 . 39 LEU CD1 C 24.833 0.05 1 391 . 39 LEU CD2 C 23.394 0.062 1 392 . 39 LEU CG C 26.8617 0.05 1 393 . 39 LEU N N 122.021 0.05 1 394 . 40 THR HA H 4.9175 0.005 1 395 . 40 THR HB H 4.055 0.005 1 396 . 40 THR HG2 H 1.2385 0.007 1 397 . 40 THR H H 7.82 0.005 1 398 . 40 THR CA C 63.014 0.05 1 399 . 40 THR CB C 69.954 0.13 1 400 . 40 THR CG2 C 22.04 0.05 1 401 . 40 THR N N 118.008 0.05 1 402 . 41 ILE HA H 4.4005 0.021 1 403 . 41 ILE HB H 1.4886 0.005 1 404 . 41 ILE HD1 H 0.2918 0.008 1 405 . 41 ILE HG12 H 1.4489 0.007 2 406 . 41 ILE HG13 H 0.7765 0.008 2 407 . 41 ILE HG2 H 0.6951 0.006 1 408 . 41 ILE H H 9.119 0.005 1 409 . 41 ILE CA C 59.853 0.095 1 410 . 41 ILE CB C 43.2167 0.072 1 411 . 41 ILE CD1 C 13.556 0.05 1 412 . 41 ILE CG1 C 27.35 0.063 1 413 . 41 ILE CG2 C 19.267 0.05 1 414 . 41 ILE N N 127.399 0.05 1 415 . 42 HIS HA H 5.2605 0.005 1 416 . 42 HIS HB2 H 3.1917 0.006 1 417 . 42 HIS HB3 H 2.8763 0.007 1 418 . 42 HIS HD2 H 7.211 0.005 1 419 . 42 HIS HE1 H 8.542 0.005 1 420 . 42 HIS H H 8.756 0.005 1 421 . 42 HIS CA C 53.075 0.05 1 422 . 42 HIS CB C 30.654 0.089 1 423 . 42 HIS CD2 C 119.858 0.05 1 424 . 42 HIS CE1 C 136.138 0.05 1 425 . 42 HIS N N 122.916 0.05 1 426 . 43 ARG HA H 3.2237 0.018 1 427 . 43 ARG HB2 H 1.6799 0.016 1 428 . 43 ARG HB3 H 1.4543 0.005 1 429 . 43 ARG HD2 H 3.1723 0.006 1 430 . 43 ARG HD3 H 3.1723 0.006 1 431 . 43 ARG HG2 H 1.4299 0.005 2 432 . 43 ARG HG3 H 1.3165 0.011 2 433 . 43 ARG H H 8.994 0.005 1 434 . 43 ARG HE H 7.091 0.005 1 435 . 43 ARG CA C 58.5812 0.056 1 436 . 43 ARG CB C 30.338 0.143 1 437 . 43 ARG CD C 43.5192 0.076 1 438 . 43 ARG CG C 26.8614 0.113 1 439 . 43 ARG N N 122.315 0.05 1 440 . 43 ARG NE N 83.965 0.05 1 441 . 44 GLY HA2 H 4.402 0.008 2 442 . 44 GLY HA3 H 3.4895 0.005 2 443 . 44 GLY H H 8.809 0.006 1 444 . 44 GLY CA C 44.927 0.13 1 445 . 44 GLY N N 114.49 0.05 1 446 . 45 GLN HA H 4.2562 0.01 1 447 . 45 GLN HB2 H 2.1266 0.007 1 448 . 45 GLN HB3 H 1.972 0.014 1 449 . 45 GLN HG2 H 2.4709 0.01 1 450 . 45 GLN HG3 H 2.396 0.008 1 451 . 45 GLN H H 8.083 0.005 1 452 . 45 GLN HE21 H 7.75 0.005 1 453 . 45 GLN HE22 H 6.918 0.005 1 454 . 45 GLN CA C 57.417 0.05 1 455 . 45 GLN CB C 30.516 0.129 1 456 . 45 GLN CG C 35.8264 0.134 1 457 . 45 GLN N N 120.083 0.05 1 458 . 45 GLN NE2 N 112.298 0.05 1 459 . 46 VAL HA H 4.5005 0.007 1 460 . 46 VAL HB H 1.889 0.014 1 461 . 46 VAL HG1 H 0.6957 0.007 1 462 . 46 VAL HG2 H 0.9887 0.009 1 463 . 46 VAL H H 8.386 0.005 1 464 . 46 VAL CA C 62.286 0.072 1 465 . 46 VAL CB C 32.503 0.05 1 466 . 46 VAL CG1 C 21.388 0.05 1 467 . 46 VAL CG2 C 22.0077 0.05 1 468 . 46 VAL N N 122.949 0.05 1 469 . 47 VAL HA H 4.5627 0.007 1 470 . 47 VAL HB H 1.5433 0.007 1 471 . 47 VAL HG1 H 0.4783 0.005 1 472 . 47 VAL HG2 H 0.4803 0.005 1 473 . 47 VAL H H 8.993 0.005 1 474 . 47 VAL CA C 59.8677 0.079 1 475 . 47 VAL CB C 35.5427 0.05 1 476 . 47 VAL CG1 C 21.1155 0.05 1 477 . 47 VAL CG2 C 20.602 0.05 1 478 . 47 VAL N N 125.751 0.05 1 479 . 48 TYR HA H 4.9058 0.005 1 480 . 48 TYR HB2 H 2.478 0.012 1 481 . 48 TYR HB3 H 3.1855 0.005 1 482 . 48 TYR HD1 H 6.921 0.005 1 483 . 48 TYR HD2 H 6.921 0.005 1 484 . 48 TYR HE1 H 6.773 0.005 1 485 . 48 TYR HE2 H 6.773 0.005 1 486 . 48 TYR H H 9.179 0.005 1 487 . 48 TYR CA C 57.654 0.051 1 488 . 48 TYR CB C 39.904 0.05 1 489 . 48 TYR CD1 C 132.572 0.05 1 490 . 48 TYR CD2 C 132.572 0.05 1 491 . 48 TYR CE1 C 118.132 0.05 1 492 . 48 TYR CE2 C 118.132 0.05 1 493 . 48 TYR N N 124.867 0.05 1 494 . 49 VAL HA H 4.3787 0.014 1 495 . 49 VAL HB H 2.5117 0.008 1 496 . 49 VAL HG1 H 0.6905 0.005 1 497 . 49 VAL HG2 H 1.1142 0.005 1 498 . 49 VAL H H 8.971 0.005 1 499 . 49 VAL CA C 63.345 0.075 1 500 . 49 VAL CB C 31.6887 0.091 1 501 . 49 VAL CG1 C 22.121 0.05 1 502 . 49 VAL CG2 C 21.952 0.05 1 503 . 49 VAL N N 125.277 0.05 1 504 . 50 PHE HA H 4.4867 0.005 1 505 . 50 PHE HB2 H 3.034 0.007 2 506 . 50 PHE HB3 H 2.8072 0.018 2 507 . 50 PHE HD1 H 7.127 0.005 1 508 . 50 PHE HD2 H 7.127 0.005 1 509 . 50 PHE HE1 H 7.127 0.005 1 510 . 50 PHE HE2 H 7.127 0.005 1 511 . 50 PHE HZ H 7.085 0.005 1 512 . 50 PHE H H 9.848 0.005 1 513 . 50 PHE CA C 60.354 0.097 1 514 . 50 PHE CB C 42.516 0.189 1 515 . 50 PHE CD1 C 131.723 0.6 4 516 . 50 PHE CD2 C 131.723 0.6 4 517 . 50 PHE CE1 C 131.255 0.6 4 518 . 50 PHE CE2 C 131.255 0.6 4 519 . 50 PHE CZ C 129.626 0.05 1 520 . 50 PHE N N 127.257 0.05 1 521 . 51 SER HA H 5.4867 0.014 1 522 . 51 SER HB2 H 3.971 0.006 1 523 . 51 SER HB3 H 3.6183 0.005 1 524 . 51 SER H H 8.578 0.005 1 525 . 51 SER CA C 56.2315 0.05 1 526 . 51 SER CB C 67.4972 0.05 1 527 . 51 SER N N 111.945 0.05 1 528 . 52 LYS HA H 4.828 0.005 1 529 . 52 LYS HB2 H 1.654 0.005 2 530 . 52 LYS HB3 H 1.421 0.005 2 531 . 52 LYS HD2 H 1.169 0.005 2 532 . 52 LYS HD3 H 0.999 0.005 2 533 . 52 LYS HE2 H 1.645 0.005 2 534 . 52 LYS HE3 H 0.212 0.005 2 535 . 52 LYS HG2 H 0.38 0.005 2 536 . 52 LYS HG3 H -0.809 0.005 2 537 . 52 LYS H H 8.612 0.005 1 538 . 52 LYS CA C 55.605 0.16 1 539 . 52 LYS CB C 34.775 0.052 1 540 . 52 LYS CD C 30.025 0.05 1 541 . 52 LYS CE C 41.6365 0.05 1 542 . 52 LYS CG C 24.4185 0.05 1 543 . 52 LYS N N 120.237 0.05 1 544 . 53 LEU HA H 4.366 0.006 1 545 . 53 LEU HB2 H 2.789 0.01 2 546 . 53 LEU HB3 H 1.08 0.012 2 547 . 53 LEU HD1 H 0.8987 0.008 2 548 . 53 LEU HD2 H 0.791 0.007 2 549 . 53 LEU HG H 1.8068 0.008 1 550 . 53 LEU H H 8.288 0.005 1 551 . 53 LEU CA C 56.3244 0.094 1 552 . 53 LEU CB C 39.8644 0.08 1 553 . 53 LEU CD1 C 22.4892 0.05 1 554 . 53 LEU CD2 C 26.4702 0.05 1 555 . 53 LEU CG C 26.898 0.095 1 556 . 53 LEU N N 121.534 0.05 1 557 . 54 LYS HA H 4.7518 0.005 1 558 . 54 LYS HB2 H 1.9252 0.007 2 559 . 54 LYS HB3 H 1.4563 0.008 2 560 . 54 LYS HD2 H 1.6337 0.006 2 561 . 54 LYS HD3 H 1.4546 0.005 2 562 . 54 LYS HE2 H 2.9181 0.005 2 563 . 54 LYS HE3 H 2.8705 0.005 2 564 . 54 LYS HG2 H 1.3635 0.01 2 565 . 54 LYS HG3 H 1.2997 0.006 2 566 . 54 LYS H H 7.421 0.005 1 567 . 54 LYS CA C 54.5673 0.05 1 568 . 54 LYS CB C 35.7716 0.059 1 569 . 54 LYS CD C 28.9373 0.05 1 570 . 54 LYS CE C 41.4105 0.054 1 571 . 54 LYS CG C 25.041 0.05 1 572 . 54 LYS N N 115.544 0.05 1 573 . 55 GLY HA2 H 4.007 0.006 2 574 . 55 GLY HA3 H 3.8525 0.005 2 575 . 55 GLY H H 9.141 0.005 1 576 . 55 GLY CA C 47.107 0.054 1 577 . 55 GLY N N 111.503 0.05 1 578 . 56 ARG HA H 4.3046 0.006 1 579 . 56 ARG HB2 H 2.0046 0.006 2 580 . 56 ARG HB3 H 1.8655 0.012 2 581 . 56 ARG HD2 H 3.1801 0.005 1 582 . 56 ARG HD3 H 3.1801 0.005 1 583 . 56 ARG HG2 H 1.7581 0.005 2 584 . 56 ARG HG3 H 1.6848 0.009 2 585 . 56 ARG H H 9.144 0.005 1 586 . 56 ARG HE H 7.337 0.005 1 587 . 56 ARG CA C 58.0142 0.074 1 588 . 56 ARG CB C 29.1717 0.149 1 589 . 56 ARG CD C 43.3765 0.05 1 590 . 56 ARG CG C 26.6477 0.05 1 591 . 56 ARG N N 127.117 0.05 1 592 . 56 ARG NE N 85.819 0.05 1 593 . 57 GLY HA2 H 4.6875 0.005 2 594 . 57 GLY HA3 H 3.5435 0.005 2 595 . 57 GLY H H 7.737 0.005 1 596 . 57 GLY CA C 45.804 0.052 1 597 . 57 GLY N N 107.18 0.05 1 598 . 58 ARG HA H 4.3002 0.005 1 599 . 58 ARG HB2 H 2.1071 0.008 2 600 . 58 ARG HB3 H 1.9401 0.015 2 601 . 58 ARG HD2 H 3.228 0.005 1 602 . 58 ARG HD3 H 3.228 0.005 1 603 . 58 ARG HG2 H 1.7473 0.007 2 604 . 58 ARG HG3 H 1.4076 0.011 2 605 . 58 ARG H H 7.327 0.005 1 606 . 58 ARG HE H 7.199 0.005 1 607 . 58 ARG CA C 57.72 0.068 1 608 . 58 ARG CB C 29.7056 0.087 1 609 . 58 ARG CD C 43.495 0.05 1 610 . 58 ARG CG C 25.9568 0.05 1 611 . 58 ARG N N 116.086 0.05 1 612 . 58 ARG NE N 84.669 0.05 1 613 . 59 LEU HA H 3.9793 0.006 1 614 . 59 LEU HB2 H 0.9498 0.008 2 615 . 59 LEU HB3 H 0.8766 0.006 2 616 . 59 LEU HD1 H 0.7414 0.006 2 617 . 59 LEU HD2 H 0.662 0.006 2 618 . 59 LEU HG H 1.2904 0.01 1 619 . 59 LEU H H 7.951 0.005 1 620 . 59 LEU CA C 56.416 0.05 1 621 . 59 LEU CB C 41.5481 0.089 1 622 . 59 LEU CD1 C 24.5018 0.05 1 623 . 59 LEU CD2 C 23.066 0.05 1 624 . 59 LEU CG C 26.9812 0.05 1 625 . 59 LEU N N 120.97 0.05 1 626 . 60 PHE HA H 5.1588 0.01 1 627 . 60 PHE HB2 H 3.0953 0.006 2 628 . 60 PHE HB3 H 2.987 0.022 2 629 . 60 PHE HD1 H 7.024 0.005 1 630 . 60 PHE HD2 H 7.024 0.005 1 631 . 60 PHE HE1 H 7.411 0.005 1 632 . 60 PHE HE2 H 7.411 0.005 1 633 . 60 PHE HZ H 7.346 0.005 1 634 . 60 PHE H H 8.663 0.005 1 635 . 60 PHE CA C 57.511 0.079 1 636 . 60 PHE CB C 41.882 0.144 1 637 . 60 PHE CD1 C 131.072 0.05 1 638 . 60 PHE CD2 C 131.072 0.05 1 639 . 60 PHE CE1 C 131.843 0.05 1 640 . 60 PHE CE2 C 131.843 0.05 1 641 . 60 PHE CZ C 130.181 0.05 1 642 . 60 PHE N N 116.81 0.05 1 643 . 61 TRP HA H 5.3172 0.005 1 644 . 61 TRP HB2 H 3.2577 0.019 1 645 . 61 TRP HB3 H 2.48 0.008 1 646 . 61 TRP HD1 H 7.551 0.005 1 647 . 61 TRP HE3 H 7.412 0.005 1 648 . 61 TRP HH2 H 7.139 0.005 1 649 . 61 TRP HZ2 H 7.551 0.005 1 650 . 61 TRP HZ3 H 6.743 0.005 1 651 . 61 TRP H H 8.77 0.005 1 652 . 61 TRP HE1 H 9.733 0.005 1 653 . 61 TRP CA C 52.361 0.05 1 654 . 61 TRP CB C 33.854 0.05 1 655 . 61 TRP CD1 C 124.001 0.05 1 656 . 61 TRP CE3 C 121.086 0.05 1 657 . 61 TRP CH2 C 124.576 0.05 1 658 . 61 TRP CZ2 C 114.041 0.05 1 659 . 61 TRP CZ3 C 121.112 0.05 1 660 . 61 TRP N N 121.345 0.05 1 661 . 61 TRP NE1 N 128.081 0.05 1 662 . 62 GLY HA2 H 4.6655 0.007 2 663 . 62 GLY HA3 H 3.064 0.008 2 664 . 62 GLY H H 9.275 0.005 1 665 . 62 GLY CA C 44.066 0.129 1 666 . 62 GLY N N 106.879 0.05 1 667 . 63 GLY HA2 H 5.11 0.005 2 668 . 63 GLY HA3 H 4.712 0.005 2 669 . 63 GLY H H 9.415 0.005 1 670 . 63 GLY CA C 47.385 0.061 1 671 . 63 GLY N N 111.428 0.05 1 672 . 64 SER HA H 5.2355 0.005 1 673 . 64 SER HB2 H 3.8335 0.005 2 674 . 64 SER HB3 H 3.7935 0.009 2 675 . 64 SER H H 9.075 0.005 1 676 . 64 SER CA C 56.5825 0.05 1 677 . 64 SER CB C 67.0075 0.05 1 678 . 64 SER N N 112.666 0.05 1 679 . 65 VAL HA H 4.663 0.015 1 680 . 65 VAL HB H 2.2648 0.005 1 681 . 65 VAL HG1 H 1.0548 0.005 2 682 . 65 VAL HG2 H 1.0295 0.005 2 683 . 65 VAL H H 8.968 0.005 1 684 . 65 VAL CA C 62.047 0.094 1 685 . 65 VAL CB C 33.0393 0.052 1 686 . 65 VAL CG1 C 21.979 0.05 1 687 . 65 VAL CG2 C 20.9 0.05 1 688 . 65 VAL N N 121.027 0.05 1 689 . 66 GLN HA H 4.4188 0.007 1 690 . 66 GLN HB2 H 2.1942 0.009 2 691 . 66 GLN HB3 H 1.8992 0.007 2 692 . 66 GLN HG2 H 2.3637 0.005 1 693 . 66 GLN HG3 H 2.3637 0.005 1 694 . 66 GLN H H 8.777 0.005 1 695 . 66 GLN HE21 H 7.407 0.005 2 696 . 66 GLN HE22 H 6.872 0.006 2 697 . 66 GLN CA C 56.631 0.072 1 698 . 66 GLN CB C 30.0425 0.075 1 699 . 66 GLN CG C 34.2343 0.066 1 700 . 66 GLN N N 124.923 0.05 1 701 . 66 GLN NE2 N 111.708 0.05 1 702 . 67 GLY HA2 H 3.896 0.005 2 703 . 67 GLY HA3 H 3.7935 0.005 2 704 . 67 GLY H H 8.474 0.005 1 705 . 67 GLY CA C 45.279 0.053 1 706 . 67 GLY N N 111.754 0.05 1 707 . 68 ASP HA H 4.607 0.005 1 708 . 68 ASP HB2 H 2.634 0.005 1 709 . 68 ASP HB3 H 2.634 0.005 1 710 . 68 ASP H H 8.11 0.005 1 711 . 68 ASP CA C 53.706 0.055 1 712 . 68 ASP CB C 40.348 0.158 1 713 . 68 ASP N N 119.506 0.05 1 714 . 69 TYR HA H 4.489 0.005 1 715 . 69 TYR HB2 H 2.8465 0.005 1 716 . 69 TYR HB3 H 2.8465 0.005 1 717 . 69 TYR HD1 H 6.865 0.005 1 718 . 69 TYR HD2 H 6.865 0.005 1 719 . 69 TYR HE1 H 6.687 0.005 1 720 . 69 TYR HE2 H 6.687 0.005 1 721 . 69 TYR H H 7.924 0.005 1 722 . 69 TYR CA C 57.891 0.05 1 723 . 69 TYR CB C 39.108 0.05 1 724 . 69 TYR CD1 C 133.285 0.05 1 725 . 69 TYR CD2 C 133.285 0.05 1 726 . 69 TYR CE1 C 118.05 0.05 1 727 . 69 TYR CE2 C 118.05 0.05 1 728 . 69 TYR N N 119.865 0.05 1 729 . 70 TYR HA H 4.3803 0.023 1 730 . 70 TYR HB2 H 3.025 0.007 2 731 . 70 TYR HB3 H 2.8438 0.005 2 732 . 70 TYR HD1 H 7.02 0.005 1 733 . 70 TYR HD2 H 7.02 0.005 1 734 . 70 TYR HE1 H 6.782 0.005 1 735 . 70 TYR HE2 H 6.782 0.005 1 736 . 70 TYR H H 8.147 0.005 1 737 . 70 TYR CA C 58.212 0.05 1 738 . 70 TYR CB C 38.525 0.05 1 739 . 70 TYR CD1 C 133.227 0.05 1 740 . 70 TYR CD2 C 133.227 0.05 1 741 . 70 TYR CE1 C 118.169 0.05 1 742 . 70 TYR CE2 C 118.169 0.05 1 743 . 70 TYR N N 121.196 0.05 1 744 . 71 GLY HA2 H 3.899 0.006 2 745 . 71 GLY HA3 H 3.704 0.005 2 746 . 71 GLY H H 7.767 0.005 1 747 . 71 GLY CA C 45.556 0.068 1 748 . 71 GLY N N 109.911 0.05 1 749 . 72 ASP HA H 4.599 0.021 1 750 . 72 ASP HB2 H 2.7702 0.005 2 751 . 72 ASP HB3 H 2.6375 0.005 2 752 . 72 ASP H H 8.121 0.005 1 753 . 72 ASP CA C 53.793 0.05 1 754 . 72 ASP CB C 39.998 0.073 1 755 . 72 ASP N N 119.731 0.05 1 756 . 73 LEU HA H 4.24 0.005 1 757 . 73 LEU HB2 H 1.6245 0.005 2 758 . 73 LEU HB3 H 1.5397 0.007 2 759 . 73 LEU HD1 H 0.8002 0.007 2 760 . 73 LEU HD2 H 0.7524 0.005 2 761 . 73 LEU HG H 1.5715 0.009 1 762 . 73 LEU H H 8.109 0.005 1 763 . 73 LEU CA C 55.601 0.084 1 764 . 73 LEU CB C 42.3215 0.095 1 765 . 73 LEU CD1 C 24.8872 0.05 1 766 . 73 LEU CD2 C 23.609 0.05 1 767 . 73 LEU CG C 26.9353 0.05 1 768 . 73 LEU N N 122.216 0.05 1 769 . 74 ALA HA H 4.1285 0.005 1 770 . 74 ALA HB H 1.261 0.005 1 771 . 74 ALA H H 8.092 0.005 1 772 . 74 ALA CA C 52.428 0.05 1 773 . 74 ALA CB C 19.091 0.05 1 774 . 74 ALA N N 123.153 0.05 1 775 . 75 ALA HA H 4.197 0.005 1 776 . 75 ALA HB H 1.286 0.005 1 777 . 75 ALA H H 7.854 0.005 1 778 . 75 ALA CA C 52.373 0.056 1 779 . 75 ALA CB C 19.467 0.132 1 780 . 75 ALA N N 122.319 0.05 1 781 . 76 ARG HA H 4.3156 0.005 1 782 . 76 ARG HB2 H 1.8181 0.007 2 783 . 76 ARG HB3 H 1.7475 0.007 2 784 . 76 ARG HD2 H 3.1736 0.006 1 785 . 76 ARG HD3 H 3.1736 0.006 1 786 . 76 ARG HG2 H 1.5544 0.005 1 787 . 76 ARG HG3 H 1.5544 0.005 1 788 . 76 ARG H H 7.892 0.005 1 789 . 76 ARG HE H 7.236 0.005 1 790 . 76 ARG CA C 55.653 0.058 1 791 . 76 ARG CB C 31.0903 0.149 1 792 . 76 ARG CD C 43.4252 0.05 1 793 . 76 ARG CG C 27.0328 0.059 1 794 . 76 ARG N N 119.442 0.05 1 795 . 76 ARG NE N 85.293 0.05 1 796 . 77 LEU HA H 4.6958 0.005 1 797 . 77 LEU HB2 H 1.3468 0.005 2 798 . 77 LEU HB3 H 1.2858 0.005 2 799 . 77 LEU HD1 H 0.5304 0.005 2 800 . 77 LEU HD2 H 0.3181 0.006 2 801 . 77 LEU HG H 1.2996 0.005 1 802 . 77 LEU H H 8.154 0.005 1 803 . 77 LEU CA C 54.1472 0.136 1 804 . 77 LEU CB C 43.364 0.129 1 805 . 77 LEU CD1 C 25.2662 0.05 1 806 . 77 LEU CD2 C 24.0347 0.05 1 807 . 77 LEU CG C 27.1195 0.05 1 808 . 77 LEU N N 125.133 0.05 1 809 . 78 GLY HA2 H 4.1985 0.005 2 810 . 78 GLY HA3 H 3.7035 0.005 2 811 . 78 GLY H H 8.798 0.005 1 812 . 78 GLY CA C 44.9045 0.055 1 813 . 78 GLY N N 109.636 0.05 1 814 . 79 TYR HA H 5.807 0.005 1 815 . 79 TYR HB2 H 2.6902 0.005 2 816 . 79 TYR HB3 H 1.997 0.005 2 817 . 79 TYR HD1 H 6.94 0.005 1 818 . 79 TYR HD2 H 6.94 0.005 1 819 . 79 TYR HE1 H 6.667 0.005 1 820 . 79 TYR HE2 H 6.667 0.005 1 821 . 79 TYR H H 8.502 0.005 1 822 . 79 TYR CA C 58.344 0.064 1 823 . 79 TYR CB C 41.2813 0.079 1 824 . 79 TYR CD1 C 132.675 0.05 1 825 . 79 TYR CD2 C 132.675 0.05 1 826 . 79 TYR CE1 C 117.961 0.05 1 827 . 79 TYR CE2 C 117.961 0.05 1 828 . 79 TYR N N 117.508 0.05 1 829 . 80 PHE HA H 5.2538 0.01 1 830 . 80 PHE HB2 H 3.4733 0.005 1 831 . 80 PHE HB3 H 2.5213 0.005 1 832 . 80 PHE HD1 H 6.924 0.005 1 833 . 80 PHE HD2 H 6.924 0.005 1 834 . 80 PHE HE1 H 6.968 0.005 1 835 . 80 PHE HE2 H 6.968 0.005 1 836 . 80 PHE HZ H 7.144 0.005 1 837 . 80 PHE H H 8.865 0.006 1 838 . 80 PHE CA C 55.36 0.05 1 839 . 80 PHE CB C 37.606 0.052 1 840 . 80 PHE CD1 C 134.014 0.05 1 841 . 80 PHE CD2 C 134.014 0.05 1 842 . 80 PHE CE1 C 129.79 0.05 1 843 . 80 PHE CE2 C 129.79 0.05 1 844 . 80 PHE CZ C 128.329 0.05 1 845 . 80 PHE N N 114.314 0.058 1 846 . 81 PRO HA H 4.6442 0.005 1 847 . 81 PRO HB2 H 2.064 0.005 2 848 . 81 PRO HB3 H 1.8388 0.005 2 849 . 81 PRO HD2 H 3.41 0.005 2 850 . 81 PRO HD3 H 2.6956 0.005 2 851 . 81 PRO HG2 H 1.951 0.005 2 852 . 81 PRO HG3 H 1.8919 0.005 2 853 . 81 PRO CA C 62.1037 0.05 1 854 . 81 PRO CB C 31.0068 0.05 1 855 . 81 PRO CD C 49.838 0.05 1 856 . 81 PRO CG C 28.4938 0.05 1 857 . 82 SER HA H 2.88 0.005 1 858 . 82 SER HB2 H 1.3953 0.005 2 859 . 82 SER HB3 H 1.79 0.016 2 860 . 82 SER H H 8.66 0.005 1 861 . 82 SER CA C 60.709 0.079 1 862 . 82 SER CB C 59.965 0.138 1 863 . 82 SER N N 122.616 0.05 1 864 . 83 SER HA H 4.0345 0.005 1 865 . 83 SER HB2 H 3.7117 0.005 2 866 . 83 SER HB3 H 3.8847 0.005 2 867 . 83 SER H H 7.669 0.005 1 868 . 83 SER CA C 59.707 0.084 1 869 . 83 SER CB C 62.8013 0.078 1 870 . 83 SER N N 113.242 0.05 1 871 . 84 ILE HA H 4.3373 0.009 1 872 . 84 ILE HB H 2.136 0.01 1 873 . 84 ILE HD1 H 0.6701 0.007 1 874 . 84 ILE HG12 H 1.6301 0.005 2 875 . 84 ILE HG13 H 1.1961 0.01 2 876 . 84 ILE HG2 H 0.7948 0.005 1 877 . 84 ILE H H 7.262 0.005 1 878 . 84 ILE CA C 61.266 0.083 1 879 . 84 ILE CB C 38.093 0.075 1 880 . 84 ILE CD1 C 14.57 0.05 1 881 . 84 ILE CG1 C 26.7327 0.05 1 882 . 84 ILE CG2 C 18.0612 0.05 1 883 . 84 ILE N N 114.509 0.05 1 884 . 85 VAL HA H 5.3405 0.007 1 885 . 85 VAL HB H 1.8162 0.008 1 886 . 85 VAL HG1 H 0.5048 0.005 1 887 . 85 VAL HG2 H 0.8495 0.005 1 888 . 85 VAL H H 7.516 0.005 1 889 . 85 VAL CA C 57.999 0.05 1 890 . 85 VAL CB C 35.702 0.086 1 891 . 85 VAL CG1 C 20.955 0.05 1 892 . 85 VAL CG2 C 19.268 0.06 1 893 . 85 VAL N N 110.703 0.05 1 894 . 86 ARG HA H 4.7503 0.005 1 895 . 86 ARG HB2 H 1.8284 0.012 2 896 . 86 ARG HB3 H 1.6337 0.005 2 897 . 86 ARG HD2 H 3.2685 0.005 2 898 . 86 ARG HD3 H 3.171 0.005 2 899 . 86 ARG HG2 H 1.6756 0.006 2 900 . 86 ARG HG3 H 1.3968 0.006 2 901 . 86 ARG H H 8.598 0.005 1 902 . 86 ARG HE H 7.876 0.005 1 903 . 86 ARG CA C 54.0408 0.05 1 904 . 86 ARG CB C 33.1736 0.21 1 905 . 86 ARG CD C 43.3607 0.108 1 906 . 86 ARG CG C 27.1381 0.05 1 907 . 86 ARG N N 119.92 0.05 1 908 . 86 ARG NE N 85.046 0.05 1 909 . 87 GLU HA H 4.2294 0.006 1 910 . 87 GLU HB2 H 2.1385 0.007 2 911 . 87 GLU HB3 H 2.072 0.006 2 912 . 87 GLU HG2 H 2.4982 0.005 2 913 . 87 GLU HG3 H 2.171 0.012 2 914 . 87 GLU H H 9.362 0.005 1 915 . 87 GLU CA C 58.032 0.05 1 916 . 87 GLU CB C 30.99 0.05 1 917 . 87 GLU CG C 37.9635 0.067 1 918 . 87 GLU N N 127.392 0.05 1 919 . 88 ASP HA H 4.9502 0.005 1 920 . 88 ASP HB2 H 2.6812 0.014 2 921 . 88 ASP HB3 H 2.589 0.006 2 922 . 88 ASP H H 9.044 0.005 1 923 . 88 ASP CA C 54.341 0.073 1 924 . 88 ASP CB C 42.2025 0.096 1 925 . 88 ASP N N 126.214 0.05 1 926 . 89 GLN HA H 4.5357 0.005 1 927 . 89 GLN HB2 H 1.9227 0.008 1 928 . 89 GLN HB3 H 1.9227 0.008 1 929 . 89 GLN HG2 H 2.2555 0.005 2 930 . 89 GLN HG3 H 2.1705 0.005 2 931 . 89 GLN H H 7.658 0.005 1 932 . 89 GLN HE21 H 7.412 0.005 2 933 . 89 GLN HE22 H 6.751 0.005 2 934 . 89 GLN CA C 55.614 0.078 1 935 . 89 GLN CB C 31.789 0.147 1 936 . 89 GLN CG C 33.3885 0.16 1 937 . 89 GLN N N 117.594 0.05 1 938 . 89 GLN NE2 N 111.1945 0.05 1 939 . 90 THR HA H 4.0365 0.005 1 940 . 90 THR HB H 4.013 0.005 1 941 . 90 THR HG2 H 1.034 0.005 1 942 . 90 THR H H 9.006 0.005 1 943 . 90 THR CA C 63.397 0.082 1 944 . 90 THR CB C 68.863 0.051 1 945 . 90 THR CG2 C 21.34 0.05 1 946 . 90 THR N N 122.901 0.05 1 947 . 91 LEU HA H 4.3756 0.008 1 948 . 91 LEU HB2 H 1.5147 0.005 2 949 . 91 LEU HB3 H 1.456 0.005 2 950 . 91 LEU HD1 H 0.7891 0.007 2 951 . 91 LEU HD2 H 0.7705 0.005 2 952 . 91 LEU HG H 1.4503 0.005 1 953 . 91 LEU H H 9.059 0.005 1 954 . 91 LEU CA C 56.069 0.066 1 955 . 91 LEU CB C 41.942 0.066 1 956 . 91 LEU CD1 C 22.695 0.05 1 957 . 91 LEU CD2 C 25.396 0.05 1 958 . 91 LEU CG C 27.5237 0.05 1 959 . 91 LEU N N 129.614 0.05 1 960 . 92 LYS HA H 4.6236 0.012 1 961 . 92 LYS HB2 H 1.8118 0.005 2 962 . 92 LYS HB3 H 1.5872 0.005 2 963 . 92 LYS HD2 H 1.5876 0.005 2 964 . 92 LYS HD3 H 1.4798 0.013 2 965 . 92 LYS HE2 H 2.854 0.005 1 966 . 92 LYS HE3 H 2.854 0.005 1 967 . 92 LYS HG2 H 1.3495 0.01 1 968 . 92 LYS HG3 H 1.3495 0.01 1 969 . 92 LYS H H 8.174 0.005 1 970 . 92 LYS CA C 53.6368 0.077 1 971 . 92 LYS CB C 35.6795 0.065 1 972 . 92 LYS CD C 29.0439 0.05 1 973 . 92 LYS CE C 42.0783 0.05 1 974 . 92 LYS CG C 25.0518 0.05 1 975 . 92 LYS N N 121.511 0.05 1 976 . 93 PRO HA H 4.1683 0.006 1 977 . 93 PRO HB2 H 2.2414 0.013 2 978 . 93 PRO HB3 H 1.7217 0.007 2 979 . 93 PRO HD2 H 3.6983 0.007 2 980 . 93 PRO HD3 H 3.584 0.017 2 981 . 93 PRO HG2 H 2.0363 0.008 2 982 . 93 PRO HG3 H 1.9409 0.012 2 983 . 93 PRO CA C 63.076 0.063 1 984 . 93 PRO CB C 32.2768 0.083 1 985 . 93 PRO CD C 50.2392 0.05 1 986 . 93 PRO CG C 27.6303 0.05 1 987 . 94 GLY HA2 H 3.797 0.005 2 988 . 94 GLY HA3 H 3.0605 0.005 2 989 . 94 GLY H H 8.497 0.005 1 990 . 94 GLY CA C 46.685 0.13 1 991 . 94 GLY N N 109.9 0.05 1 992 . 95 LYS HA H 4.5367 0.005 1 993 . 95 LYS HB2 H 1.8403 0.016 2 994 . 95 LYS HB3 H 1.7139 0.006 2 995 . 95 LYS HD2 H 1.637 0.007 1 996 . 95 LYS HD3 H 1.637 0.007 1 997 . 95 LYS HE2 H 2.9418 0.006 1 998 . 95 LYS HE3 H 2.9418 0.006 1 999 . 95 LYS HG2 H 1.2642 0.005 1 1000 . 95 LYS HG3 H 1.2642 0.005 1 1001 . 95 LYS H H 7.504 0.005 1 1002 . 95 LYS CA C 55.613 0.05 1 1003 . 95 LYS CB C 34.8242 0.129 1 1004 . 95 LYS CD C 29.097 0.05 1 1005 . 95 LYS CE C 41.9862 0.054 1 1006 . 95 LYS CG C 24.4226 0.056 1 1007 . 95 LYS N N 120.536 0.05 1 1008 . 96 VAL HA H 4.0222 0.009 1 1009 . 96 VAL HB H 1.6142 0.005 1 1010 . 96 VAL HG1 H 0.7073 0.005 1 1011 . 96 VAL HG2 H 0.7073 0.005 1 1012 . 96 VAL H H 8.544 0.005 1 1013 . 96 VAL CA C 62.816 0.074 1 1014 . 96 VAL CB C 32.063 0.066 1 1015 . 96 VAL CG1 C 21.657 0.05 1 1016 . 96 VAL CG2 C 21.657 0.05 1 1017 . 96 VAL N N 122.925 0.05 1 1018 . 97 ASP HA H 5.0725 0.009 1 1019 . 97 ASP HB2 H 2.794 0.008 1 1020 . 97 ASP HB3 H 2.3685 0.006 1 1021 . 97 ASP H H 8.368 0.005 1 1022 . 97 ASP CA C 53.506 0.05 1 1023 . 97 ASP CB C 42.198 0.101 1 1024 . 97 ASP N N 128.939 0.05 1 1025 . 98 VAL HA H 4.4313 0.005 1 1026 . 98 VAL HB H 1.9093 0.005 1 1027 . 98 VAL HG1 H 1.0605 0.005 2 1028 . 98 VAL HG2 H 0.9062 0.007 2 1029 . 98 VAL H H 9.293 0.005 1 1030 . 98 VAL CA C 60.504 0.05 1 1031 . 98 VAL CB C 35.987 0.129 1 1032 . 98 VAL CG1 C 22.039 0.05 1 1033 . 98 VAL CG2 C 21.181 0.05 1 1034 . 98 VAL N N 125.857 0.05 1 1035 . 99 LYS HA H 4.5972 0.005 1 1036 . 99 LYS HB2 H 1.9477 0.013 2 1037 . 99 LYS HB3 H 1.8361 0.006 2 1038 . 99 LYS HD2 H 1.7726 0.005 1 1039 . 99 LYS HD3 H 1.7726 0.005 1 1040 . 99 LYS HE2 H 3.0711 0.008 1 1041 . 99 LYS HE3 H 3.0711 0.008 1 1042 . 99 LYS HG2 H 1.6128 0.005 1 1043 . 99 LYS HG3 H 1.6128 0.005 1 1044 . 99 LYS H H 8.515 0.005 1 1045 . 99 LYS CA C 57.192 0.05 1 1046 . 99 LYS CB C 33.1286 0.084 1 1047 . 99 LYS CD C 29.459 0.05 1 1048 . 99 LYS CE C 42.096 0.05 1 1049 . 99 LYS CG C 25.2952 0.05 1 1050 . 99 LYS N N 124.171 0.05 1 1051 . 100 THR HA H 4.499 0.011 1 1052 . 100 THR HB H 4.617 0.005 1 1053 . 100 THR HG2 H 0.958 0.009 1 1054 . 100 THR H H 7.861 0.005 1 1055 . 100 THR CA C 60.26 0.05 1 1056 . 100 THR CB C 70.631 0.05 1 1057 . 100 THR CG2 C 21.926 0.05 1 1058 . 100 THR N N 112.603 0.05 1 1059 . 101 ASP HA H 4.953 0.006 1 1060 . 101 ASP HB2 H 2.9905 0.005 2 1061 . 101 ASP HB3 H 2.6305 0.01 2 1062 . 101 ASP H H 9.124 0.005 1 1063 . 101 ASP CA C 52.0395 0.068 1 1064 . 101 ASP CB C 43.211 0.146 1 1065 . 101 ASP N N 121.535 0.05 1 1066 . 102 LYS HA H 4.0067 0.014 1 1067 . 102 LYS HB2 H 1.6015 0.019 2 1068 . 102 LYS HB3 H 1.3617 0.013 2 1069 . 102 LYS HD2 H 1.2472 0.005 1 1070 . 102 LYS HD3 H 1.2472 0.005 1 1071 . 102 LYS HE2 H 2.3422 0.005 1 1072 . 102 LYS HE3 H 2.3422 0.005 1 1073 . 102 LYS HG2 H 0.6932 0.015 2 1074 . 102 LYS HG3 H 0.3579 0.007 2 1075 . 102 LYS H H 8.493 0.005 1 1076 . 102 LYS CA C 58.899 0.05 1 1077 . 102 LYS CB C 31.8853 0.18 1 1078 . 102 LYS CD C 29.4437 0.082 1 1079 . 102 LYS CE C 41.5558 0.05 1 1080 . 102 LYS CG C 23.258 0.05 1 1081 . 102 LYS N N 118.091 0.05 1 1082 . 103 TRP HA H 4.3587 0.005 1 1083 . 103 TRP HB2 H 3.0875 0.005 2 1084 . 103 TRP HB3 H 3.2755 0.005 2 1085 . 103 TRP HD1 H 7.11 0.005 1 1086 . 103 TRP HE3 H 7.066 0.005 1 1087 . 103 TRP HH2 H 6.99 0.005 1 1088 . 103 TRP HZ2 H 7.351 0.005 1 1089 . 103 TRP HZ3 H 6.293 0.005 1 1090 . 103 TRP H H 7.443 0.005 1 1091 . 103 TRP HE1 H 10.012 0.005 1 1092 . 103 TRP CA C 57.513 0.05 1 1093 . 103 TRP CB C 28.4425 0.129 1 1094 . 103 TRP CD1 C 127.536 0.05 1 1095 . 103 TRP CE3 C 120.301 0.05 1 1096 . 103 TRP CH2 C 124.352 0.05 1 1097 . 103 TRP CZ2 C 114.461 0.05 1 1098 . 103 TRP CZ3 C 121.856 0.05 1 1099 . 103 TRP N N 118.517 0.05 1 1100 . 103 TRP NE1 N 128.654 0.05 1 1101 . 104 ASP HA H 4.3 0.006 1 1102 . 104 ASP HB2 H 1.6005 0.005 1 1103 . 104 ASP HB3 H 2.443 0.005 1 1104 . 104 ASP H H 7.656 0.005 1 1105 . 104 ASP CA C 56.8945 0.05 1 1106 . 104 ASP CB C 41.4342 0.076 1 1107 . 104 ASP N N 118.118 0.05 1 1108 . 105 PHE HA H 4.96 0.005 1 1109 . 105 PHE HB2 H 2.922 0.005 2 1110 . 105 PHE HB3 H 2.722 0.005 2 1111 . 105 PHE HD1 H 7.072 0.005 1 1112 . 105 PHE HD2 H 7.072 0.005 1 1113 . 105 PHE HE1 H 6.91 0.05 1 1114 . 105 PHE HE2 H 6.91 0.05 1 1115 . 105 PHE H H 7.506 0.008 1 1116 . 105 PHE CA C 55.715 0.05 1 1117 . 105 PHE CB C 39.935 0.155 1 1118 . 105 PHE CD1 C 133.776 0.05 1 1119 . 105 PHE CD2 C 133.776 0.05 1 1120 . 105 PHE CE1 C 127.888 0.5 1 1121 . 105 PHE CE2 C 127.888 0.5 1 1122 . 105 PHE N N 116.261 0.05 1 1123 . 106 TYR HA H 4.504 0.005 1 1124 . 106 TYR HB2 H 3.0755 0.01 1 1125 . 106 TYR HB3 H 2.9955 0.012 1 1126 . 106 TYR HD1 H 6.793 0.005 1 1127 . 106 TYR HD2 H 6.793 0.005 1 1128 . 106 TYR HE1 H 6.687 0.005 1 1129 . 106 TYR HE2 H 6.687 0.005 1 1130 . 106 TYR H H 7.58 0.005 1 1131 . 106 TYR CA C 57.58 0.05 1 1132 . 106 TYR CB C 40.8095 0.059 1 1133 . 106 TYR CD1 C 132.929 0.05 1 1134 . 106 TYR CD2 C 132.929 0.05 1 1135 . 106 TYR CE1 C 118.051 0.05 1 1136 . 106 TYR CE2 C 118.051 0.05 1 1137 . 106 TYR N N 121.632 0.05 1 1138 . 107 CYS HA H 4.802 0.005 1 1139 . 107 CYS HB2 H 3.4747 0.01 2 1140 . 107 CYS HB3 H 3.3167 0.011 2 1141 . 107 CYS H H 8.234 0.005 1 1142 . 107 CYS CA C 54.8775 0.05 1 1143 . 107 CYS CB C 42.605 0.129 1 1144 . 107 CYS N N 124.626 0.05 1 1145 . 108 GLN HA H 4.2525 0.006 1 1146 . 108 GLN HB2 H 2.221 0.006 2 1147 . 108 GLN HB3 H 2.0048 0.007 2 1148 . 108 GLN HG2 H 2.4343 0.005 1 1149 . 108 GLN HG3 H 2.4343 0.005 1 1150 . 108 GLN H H 8.478 0.005 1 1151 . 108 GLN HE21 H 7.662 0.005 2 1152 . 108 GLN HE22 H 6.772 0.005 2 1153 . 108 GLN CA C 57.697 0.05 1 1154 . 108 GLN CB C 30.2092 0.1 1 1155 . 108 GLN CG C 34.38 0.109 1 1156 . 108 GLN N N 128.036 0.05 1 1157 . 108 GLN NE2 N 112.059 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 515,516,517,518 stop_ save_