data_7231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the heme-binding protein p22HBP ; _BMRB_accession_number 7231 _BMRB_flat_file_name bmr7231.str _Entry_type original _Submission_date 2006-07-14 _Accession_date 2006-07-26 _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 Gell D. A . 2 Mackay J. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 904 "13C chemical shifts" 565 "15N chemical shifts" 172 "coupling constants" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-19 original author . stop_ _Original_release_date 2006-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A novel haem-binding interface in the 22 kDa haem-binding protein p22HBP' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16905148 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gell D. A. . 2 Westmann B. J. . 3 Gorman D. . . 4 Liew C. K. . 5 Welch J. J. . 6 Weiss M. J. . 7 Mackay J. P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 362 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 287 _Page_last 297 _Year 2006 _Details . loop_ _Keyword 'BETA BARREL' 'BETA-BETA-ALPHA-BETA-BETA REPEAT' stop_ save_ ################################## # Molecular system description # ################################## save_system_p22HBP _Saveframe_category molecular_system _Mol_system_name 'Heme-binding protein 1' _Abbreviation_common 'p22HBP (also known as hbp1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Heme-binding protein 1, p22HBP' $p22HBP 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_p22HBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '22 kDa heme binding protein' _Abbreviation_common p22HBP _Molecular_mass 21197 _Mol_thiol_state 'all free' _Details ; Includes additional Gly-Ser dipeptide at the N-terminus, generated in bacterial expression/purification scheme. ; ############################## # Polymer residue sequence # ############################## _Residue_count 192 _Mol_residue_sequence ; GSMLGMIRNSLFGSVETWPW QVLSTGGKEDVSYEERACEG GKFATVEVTDKPVDEALREA MPKIMKYVGGTNDKGVGMGM TVPVSFAVFPNEDGSLQKKL KVWFRIPNQFQGSPPAPSDE SVKIEEREGITVYSTQFGGY AKEADYVAHATQLRTTLEGT PATYQGDVYYCAGYDPPMKP YGRRNEVWLVKA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 -0 SER 3 1 MET 4 2 LEU 5 3 GLY 6 4 MET 7 5 ILE 8 6 ARG 9 7 ASN 10 8 SER 11 9 LEU 12 10 PHE 13 11 GLY 14 12 SER 15 13 VAL 16 14 GLU 17 15 THR 18 16 TRP 19 17 PRO 20 18 TRP 21 19 GLN 22 20 VAL 23 21 LEU 24 22 SER 25 23 THR 26 24 GLY 27 25 GLY 28 26 LYS 29 27 GLU 30 28 ASP 31 29 VAL 32 30 SER 33 31 TYR 34 32 GLU 35 33 GLU 36 34 ARG 37 35 ALA 38 36 CYS 39 37 GLU 40 38 GLY 41 39 GLY 42 40 LYS 43 41 PHE 44 42 ALA 45 43 THR 46 44 VAL 47 45 GLU 48 46 VAL 49 47 THR 50 48 ASP 51 49 LYS 52 50 PRO 53 51 VAL 54 52 ASP 55 53 GLU 56 54 ALA 57 55 LEU 58 56 ARG 59 57 GLU 60 58 ALA 61 59 MET 62 60 PRO 63 61 LYS 64 62 ILE 65 63 MET 66 64 LYS 67 65 TYR 68 66 VAL 69 67 GLY 70 68 GLY 71 69 THR 72 70 ASN 73 71 ASP 74 72 LYS 75 73 GLY 76 74 VAL 77 75 GLY 78 76 MET 79 77 GLY 80 78 MET 81 79 THR 82 80 VAL 83 81 PRO 84 82 VAL 85 83 SER 86 84 PHE 87 85 ALA 88 86 VAL 89 87 PHE 90 88 PRO 91 89 ASN 92 90 GLU 93 91 ASP 94 92 GLY 95 93 SER 96 94 LEU 97 95 GLN 98 96 LYS 99 97 LYS 100 98 LEU 101 99 LYS 102 100 VAL 103 101 TRP 104 102 PHE 105 103 ARG 106 104 ILE 107 105 PRO 108 106 ASN 109 107 GLN 110 108 PHE 111 109 GLN 112 110 GLY 113 111 SER 114 112 PRO 115 113 PRO 116 114 ALA 117 115 PRO 118 116 SER 119 117 ASP 120 118 GLU 121 119 SER 122 120 VAL 123 121 LYS 124 122 ILE 125 123 GLU 126 124 GLU 127 125 ARG 128 126 GLU 129 127 GLY 130 128 ILE 131 129 THR 132 130 VAL 133 131 TYR 134 132 SER 135 133 THR 136 134 GLN 137 135 PHE 138 136 GLY 139 137 GLY 140 138 TYR 141 139 ALA 142 140 LYS 143 141 GLU 144 142 ALA 145 143 ASP 146 144 TYR 147 145 VAL 148 146 ALA 149 147 HIS 150 148 ALA 151 149 THR 152 150 GLN 153 151 LEU 154 152 ARG 155 153 THR 156 154 THR 157 155 LEU 158 156 GLU 159 157 GLY 160 158 THR 161 159 PRO 162 160 ALA 163 161 THR 164 162 TYR 165 163 GLN 166 164 GLY 167 165 ASP 168 166 VAL 169 167 TYR 170 168 TYR 171 169 CYS 172 170 ALA 173 171 GLY 174 172 TYR 175 173 ASP 176 174 PRO 177 175 PRO 178 176 MET 179 177 LYS 180 178 PRO 181 179 TYR 182 180 GLY 183 181 ARG 184 182 ARG 185 183 ASN 186 184 GLU 187 185 VAL 188 186 TRP 189 187 LEU 190 188 VAL 191 189 LYS 192 190 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17953 HEME-BINDING_PROTEIN_1 96.35 195 99.46 99.46 7.59e-133 BMRB 6620 p22HBP 98.96 190 100.00 100.00 5.92e-137 PDB 2GOV "Solution Structure Of Murine P22hbp" 96.35 195 99.46 99.46 6.96e-133 PDB 2HVA "Solution Structure Of The Haem-Binding Protein P22hbp" 100.00 192 100.00 100.00 2.78e-138 PDB 4A1M "Nmr Structure Of Protoporphyrin-Ix Bound Murine P22hbp" 96.35 195 99.46 99.46 7.59e-133 DBJ BAA33770 "heme-binding protein [Mus musculus]" 98.96 190 99.47 99.47 2.95e-136 EMBL CAJ18470 "Hebp1 [Mus musculus]" 98.96 190 100.00 100.00 5.92e-137 GB AAD32096 "heme-binding protein [Mus musculus]" 98.96 190 100.00 100.00 5.92e-137 GB AAH12654 "Heme binding protein 1 [Mus musculus]" 98.96 190 100.00 100.00 5.92e-137 GB AAI68221 "Hebp1 protein [Rattus norvegicus]" 98.96 190 97.89 98.95 3.50e-135 GB EDL10544 "heme binding protein 1 [Mus musculus]" 98.96 190 100.00 100.00 5.92e-137 GB EDM01631 "heme binding protein 1 (predicted), isoform CRA_a [Rattus norvegicus]" 98.96 190 97.89 98.95 3.50e-135 REF NP_001102121 "heme-binding protein 1 [Rattus norvegicus]" 69.27 133 97.74 99.25 3.52e-89 REF NP_038574 "heme-binding protein 1 [Mus musculus]" 98.96 190 99.47 100.00 1.40e-136 REF XP_006237591 "PREDICTED: heme-binding protein 1 isoform X1 [Rattus norvegicus]" 98.96 190 97.89 98.95 3.50e-135 SP Q9R257 "RecName: Full=Heme-binding protein 1; AltName: Full=p22HBP [Mus musculus]" 98.96 190 99.47 100.00 1.40e-136 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p22HBP Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $p22HBP 'recombinant technology' 'E. coli' Escherichia coli K12 BL21(DE3) plasmid pGEX-4T2 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 $p22HBP . mM 0.5 1.0 '[U-95% 13C; U-95% 15N]' 'sodium phosphate (Ha2HPO4/NaH2PO4)' 20 mM . . . 5,5-dimethylsilapentanesulfonate 0.002 mM . . . D2O 5 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $p22HBP . mM 0.5 1.0 '[U-95% 13C; U-95% 15N]' 'sodium phosphate (Ha2HPO4/NaH2PO4)' 20 mM . . . 5,5-dimethylsilapentanesulfonate 0.002 mM . . . D2O . % 99 . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version '3.5 patchlevel 6' loop_ _Task collection stop_ _Details 'Bruker Biospin' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'T.D. Goddard and D.G. Kneller' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 5.1 loop_ _Task 'structure solution' stop_ _Details 'P. Guentert' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'A.T. Brunger' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNHA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . 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 6.2 0.2 pH pressure 1 . atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 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_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Heme-binding protein 1, p22HBP' _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 . 4 LEU CA C 55.684 0.065 1 2 . 4 LEU CB C 42.401 0.012 1 3 . 4 LEU HA H 4.378 0.000 1 4 . 4 LEU HB2 H 1.654 0.000 2 5 . 4 LEU H H 8.218 0.009 1 6 . 4 LEU N N 123.438 0.064 1 7 . 5 GLY CA C 45.491 0.072 1 8 . 5 GLY H H 8.428 0.006 1 9 . 5 GLY N N 109.377 0.063 1 10 . 6 MET CA C 55.751 0.083 1 11 . 6 MET CB C 33.119 0.067 1 12 . 6 MET HA H 4.566 0.000 1 13 . 6 MET H H 8.144 0.006 1 14 . 6 MET N N 119.838 0.106 1 15 . 7 ILE CA C 61.283 0.055 1 16 . 7 ILE CB C 38.667 0.116 1 17 . 7 ILE CD1 C 12.865 0.041 1 18 . 7 ILE CG2 C 17.582 0.102 1 19 . 7 ILE HA H 4.173 0.007 1 20 . 7 ILE HB H 1.877 0.003 2 21 . 7 ILE HD1 H 0.881 0.007 1 22 . 7 ILE HG2 H 0.932 0.013 1 23 . 7 ILE H H 8.207 0.012 1 24 . 7 ILE N N 122.720 0.111 1 25 . 8 ARG CA C 56.113 0.000 1 26 . 8 ARG CB C 30.923 0.000 1 27 . 8 ARG HA H 4.948 0.000 1 28 . 8 ARG H H 8.462 0.005 1 29 . 8 ARG N N 125.187 0.112 1 30 . 10 SER CA C 58.372 0.152 1 31 . 10 SER CB C 64.006 0.101 1 32 . 10 SER HA H 4.498 0.003 1 33 . 10 SER HB2 H 3.901 0.006 2 34 . 10 SER HB3 H 3.844 0.001 2 35 . 11 LEU CA C 55.681 0.063 1 36 . 11 LEU CB C 42.470 0.028 1 37 . 11 LEU CD1 C 25.085 0.025 2 38 . 11 LEU CD2 C 23.653 0.026 2 39 . 11 LEU CG C 27.152 0.056 1 40 . 11 LEU HA H 4.285 0.014 1 41 . 11 LEU HB2 H 1.563 0.002 2 42 . 11 LEU HB3 H 1.459 0.006 2 43 . 11 LEU HD1 H 0.896 0.008 2 44 . 11 LEU HD2 H 0.846 0.007 2 45 . 11 LEU HG H 1.559 0.004 2 46 . 11 LEU H H 8.508 0.007 1 47 . 11 LEU N N 124.312 0.085 1 48 . 12 PHE CA C 57.460 0.099 1 49 . 12 PHE CB C 39.286 0.072 1 50 . 12 PHE CD1 C 131.686 0.035 3 51 . 12 PHE CE1 C 131.585 0.047 4 52 . 12 PHE HA H 4.614 0.009 1 53 . 12 PHE HB2 H 3.183 0.002 2 54 . 12 PHE HB3 H 2.985 0.005 2 55 . 12 PHE HD1 H 7.285 0.005 3 56 . 12 PHE HE1 H 7.333 0.003 4 57 . 12 PHE H H 8.197 0.018 1 58 . 12 PHE N N 118.722 0.100 1 59 . 13 GLY CA C 45.514 0.016 1 60 . 13 GLY HA3 H 3.890 0.000 2 61 . 13 GLY HA2 H 3.989 0.001 2 62 . 13 GLY H H 8.179 0.007 1 63 . 13 GLY N N 109.978 0.073 1 64 . 14 SER CA C 58.375 0.118 1 65 . 14 SER CB C 64.025 0.113 1 66 . 14 SER HA H 4.560 0.012 1 67 . 14 SER HB2 H 3.937 0.007 2 68 . 14 SER HB3 H 3.884 0.013 2 69 . 14 SER H H 8.196 0.011 1 70 . 14 SER N N 116.759 0.106 1 71 . 15 VAL CA C 61.113 0.148 1 72 . 15 VAL CB C 34.657 0.125 1 73 . 15 VAL CG1 C 22.173 0.056 2 74 . 15 VAL CG2 C 21.039 0.035 2 75 . 15 VAL HA H 4.871 0.008 1 76 . 15 VAL HB H 2.043 0.002 2 77 . 15 VAL HG1 H 0.969 0.002 2 78 . 15 VAL HG2 H 0.972 0.002 2 79 . 15 VAL H H 8.336 0.007 1 80 . 15 VAL N N 121.544 0.098 1 81 . 16 GLU CA C 53.856 0.076 1 82 . 16 GLU CB C 33.700 0.022 1 83 . 16 GLU H H 8.567 0.011 1 84 . 16 GLU N N 124.745 0.202 1 85 . 17 THR CA C 61.198 0.076 1 86 . 17 THR CB C 69.191 0.054 1 87 . 17 THR CG2 C 21.904 0.013 1 88 . 17 THR HA H 5.036 0.010 1 89 . 17 THR HB H 3.809 0.010 2 90 . 17 THR HG2 H 1.044 0.005 1 91 . 17 THR H H 8.570 0.009 1 92 . 17 THR N N 117.616 0.054 1 93 . 18 TRP CD1 C 124.590 0.027 1 94 . 18 TRP CE3 C 121.758 0.000 1 95 . 18 TRP CH2 C 125.111 0.010 1 96 . 18 TRP CZ2 C 112.579 0.002 1 97 . 18 TRP CZ3 C 122.183 0.000 1 98 . 18 TRP HA H 4.386 0.003 1 99 . 18 TRP HD1 H 7.913 0.006 1 100 . 18 TRP HE1 H 10.775 0.001 1 101 . 18 TRP HE3 H 8.164 0.000 1 102 . 18 TRP HH2 H 7.290 0.002 1 103 . 18 TRP HZ2 H 7.376 0.006 1 104 . 18 TRP HZ3 H 7.329 0.001 1 105 . 19 PRO CA C 63.875 0.063 1 106 . 19 PRO CD C 51.956 0.029 1 107 . 19 PRO HD2 H 3.444 0.004 2 108 . 19 PRO HD3 H 4.220 0.001 2 109 . 19 PRO N N 118.977 0.000 1 110 . 20 TRP CA C 55.044 0.050 1 111 . 20 TRP CB C 31.664 0.073 1 112 . 20 TRP CD1 C 123.462 0.047 1 113 . 20 TRP CE3 C 121.177 0.084 1 114 . 20 TRP CH2 C 125.290 0.037 1 115 . 20 TRP CZ2 C 113.665 0.036 1 116 . 20 TRP CZ3 C 120.742 0.086 1 117 . 20 TRP HA H 5.381 0.007 1 118 . 20 TRP HB2 H 3.421 0.004 2 119 . 20 TRP HB3 H 2.647 0.004 2 120 . 20 TRP HD1 H 6.534 0.006 1 121 . 20 TRP HE1 H 10.484 0.002 1 122 . 20 TRP HE3 H 6.663 0.008 1 123 . 20 TRP HH2 H 7.488 0.003 1 124 . 20 TRP H H 7.628 0.006 1 125 . 20 TRP HZ2 H 7.414 0.003 1 126 . 20 TRP HZ3 H 6.538 0.010 1 127 . 20 TRP N N 118.595 0.048 1 128 . 21 GLN CA C 53.809 0.066 1 129 . 21 GLN CB C 32.048 0.071 1 130 . 21 GLN CG C 33.618 0.043 1 131 . 21 GLN HA H 4.882 0.007 1 132 . 21 GLN HB2 H 2.083 0.005 2 133 . 21 GLN HB3 H 1.973 0.006 2 134 . 21 GLN HG2 H 2.415 0.001 2 135 . 21 GLN HG3 H 2.325 0.002 2 136 . 21 GLN H H 8.225 0.007 1 137 . 21 GLN N N 117.247 0.142 1 138 . 22 VAL CA C 63.719 0.060 1 139 . 22 VAL CB C 31.234 0.074 1 140 . 22 VAL CG1 C 21.739 0.030 2 141 . 22 VAL CG2 C 22.522 0.011 2 142 . 22 VAL HA H 4.156 0.006 1 143 . 22 VAL HB H 2.086 0.003 2 144 . 22 VAL HG1 H 0.850 0.005 2 145 . 22 VAL HG2 H 1.011 0.004 2 146 . 22 VAL H H 9.273 0.007 1 147 . 22 VAL N N 126.705 0.043 1 148 . 23 LEU CA C 55.897 0.059 1 149 . 23 LEU CB C 42.881 0.089 1 150 . 23 LEU CD1 C 25.902 0.018 2 151 . 23 LEU CD2 C 21.850 0.011 2 152 . 23 LEU CG C 26.923 0.000 1 153 . 23 LEU HA H 4.321 0.007 1 154 . 23 LEU HB2 H 1.473 0.005 2 155 . 23 LEU HB3 H 1.400 0.007 2 156 . 23 LEU HD1 H 0.784 0.007 2 157 . 23 LEU HD2 H 0.736 0.006 2 158 . 23 LEU HG H 1.565 0.002 2 159 . 23 LEU H H 9.362 0.008 1 160 . 23 LEU N N 130.008 0.096 1 161 . 24 SER CA C 58.693 0.058 1 162 . 24 SER CB C 64.674 0.090 1 163 . 24 SER HA H 4.651 0.006 1 164 . 24 SER HB2 H 4.173 0.010 2 165 . 24 SER HB3 H 3.990 0.003 2 166 . 24 SER H H 7.800 0.008 1 167 . 24 SER N N 110.991 0.076 1 168 . 25 THR CA C 59.969 0.063 1 169 . 25 THR CB C 72.203 0.056 1 170 . 25 THR CG2 C 21.834 0.017 1 171 . 25 THR HA H 4.799 0.003 1 172 . 25 THR HB H 4.251 0.004 2 173 . 25 THR HG2 H 1.188 0.005 1 174 . 25 THR H H 8.207 0.004 1 175 . 25 THR N N 110.319 0.100 1 176 . 26 GLY CA C 45.288 0.073 1 177 . 26 GLY HA3 H 3.553 0.009 2 178 . 26 GLY HA2 H 4.094 0.008 2 179 . 26 GLY H H 7.182 0.009 1 180 . 26 GLY N N 107.072 0.085 1 181 . 27 GLY CA C 45.874 0.072 1 182 . 27 GLY HA3 H 3.945 0.007 2 183 . 27 GLY HA2 H 4.704 0.009 2 184 . 27 GLY H H 8.299 0.005 1 185 . 27 GLY N N 107.264 0.049 1 186 . 28 LYS CA C 56.227 0.065 1 187 . 28 LYS CB C 35.496 0.047 1 188 . 28 LYS CD C 29.603 0.029 4 189 . 28 LYS CE C 42.039 0.000 4 190 . 28 LYS CG C 24.992 0.011 1 191 . 28 LYS HA H 4.513 0.007 1 192 . 28 LYS HB2 H 1.970 0.003 2 193 . 28 LYS HB3 H 1.904 0.003 2 194 . 28 LYS HD2 H 1.781 0.005 4 195 . 28 LYS HE2 H 3.097 0.006 4 196 . 28 LYS HG2 H 1.498 0.008 2 197 . 28 LYS H H 8.244 0.007 1 198 . 28 LYS N N 119.087 0.088 1 199 . 29 GLU CA C 58.383 0.052 1 200 . 29 GLU CB C 27.852 0.060 1 201 . 29 GLU CG C 36.526 0.052 1 202 . 29 GLU HA H 3.859 0.009 1 203 . 29 GLU HB2 H 2.133 0.008 2 204 . 29 GLU HG2 H 2.301 0.005 2 205 . 29 GLU H H 9.208 0.007 1 206 . 29 GLU N N 122.742 0.075 1 207 . 30 ASP CA C 55.025 0.072 1 208 . 30 ASP CB C 40.412 0.084 1 209 . 30 ASP HA H 4.610 0.010 1 210 . 30 ASP HB2 H 2.834 0.003 2 211 . 30 ASP H H 8.692 0.007 1 212 . 30 ASP N N 118.550 0.068 1 213 . 31 VAL CA C 62.156 0.074 1 214 . 31 VAL CB C 32.966 0.054 1 215 . 31 VAL CG1 C 21.403 0.071 2 216 . 31 VAL HA H 4.378 0.007 1 217 . 31 VAL HB H 2.258 0.006 2 218 . 31 VAL HG1 H 0.912 0.003 2 219 . 31 VAL H H 7.923 0.005 1 220 . 31 VAL N N 121.446 0.069 1 221 . 32 SER CA C 57.030 0.073 1 222 . 32 SER CB C 65.730 0.086 1 223 . 32 SER HA H 5.263 0.006 1 224 . 32 SER HB2 H 3.893 0.008 2 225 . 32 SER H H 8.736 0.012 1 226 . 32 SER N N 121.750 0.073 1 227 . 33 TYR CA C 56.086 0.061 1 228 . 33 TYR CB C 43.023 0.042 1 229 . 33 TYR CD1 C 132.613 0.022 3 230 . 33 TYR CE1 C 117.518 0.021 3 231 . 33 TYR HA H 6.003 0.013 1 232 . 33 TYR HB2 H 2.983 0.005 2 233 . 33 TYR HB3 H 2.529 0.007 2 234 . 33 TYR HD1 H 6.573 0.010 3 235 . 33 TYR HE1 H 6.529 0.006 3 236 . 33 TYR H H 8.657 0.012 1 237 . 33 TYR N N 120.226 0.094 1 238 . 34 GLU CA C 54.595 0.085 1 239 . 34 GLU CB C 34.190 0.054 1 240 . 34 GLU CG C 36.390 0.032 1 241 . 34 GLU HA H 4.825 0.007 1 242 . 34 GLU HB2 H 1.756 0.006 2 243 . 34 GLU HG2 H 2.275 0.006 2 244 . 34 GLU HG3 H 2.089 0.007 2 245 . 34 GLU H H 8.872 0.005 1 246 . 34 GLU N N 118.178 0.060 1 247 . 35 GLU CA C 54.221 0.116 1 248 . 35 GLU CB C 31.743 0.031 1 249 . 35 GLU CG C 35.536 0.027 1 250 . 35 GLU HA H 5.224 0.005 1 251 . 35 GLU HB2 H 2.273 0.002 2 252 . 35 GLU HG2 H 1.589 0.013 2 253 . 35 GLU HG3 H 1.502 0.004 2 254 . 35 GLU H H 9.026 0.004 1 255 . 35 GLU N N 128.092 0.072 1 256 . 36 ARG CA C 53.642 0.061 1 257 . 36 ARG CB C 35.156 0.090 1 258 . 36 ARG HA H 5.135 0.006 1 259 . 36 ARG HB2 H 0.753 0.006 2 260 . 36 ARG HB3 H 0.585 0.012 2 261 . 36 ARG H H 9.165 0.006 1 262 . 36 ARG N N 125.548 0.074 1 263 . 37 ALA CA C 51.114 0.060 1 264 . 37 ALA CB C 18.479 0.035 1 265 . 37 ALA HA H 4.854 0.006 1 266 . 37 ALA HB H 1.351 0.006 1 267 . 37 ALA H H 8.892 0.005 1 268 . 37 ALA N N 125.745 0.072 1 269 . 38 CYS CA C 57.980 0.040 1 270 . 38 CYS CB C 27.417 0.006 1 271 . 38 CYS HA H 4.738 0.003 1 272 . 38 CYS H H 9.258 0.007 1 273 . 38 CYS N N 125.235 0.092 1 274 . 39 GLU CA C 58.563 0.051 1 275 . 39 GLU CB C 31.014 0.017 1 276 . 39 GLU CG C 37.358 0.020 1 277 . 39 GLU HA H 4.303 0.006 1 278 . 39 GLU HB2 H 2.313 0.002 2 279 . 39 GLU HB3 H 2.156 0.003 2 280 . 39 GLU HG2 H 2.532 0.004 2 281 . 39 GLU HG3 H 2.390 0.006 2 282 . 39 GLU H H 8.755 0.006 1 283 . 39 GLU N N 124.122 0.128 1 284 . 40 GLY CA C 44.325 0.077 1 285 . 40 GLY HA3 H 3.872 0.005 2 286 . 40 GLY HA2 H 4.643 0.012 2 287 . 40 GLY H H 8.901 0.005 1 288 . 40 GLY N N 111.555 0.133 1 289 . 41 GLY CA C 44.067 0.077 1 290 . 41 GLY HA3 H 4.495 0.009 2 291 . 41 GLY HA2 H 3.816 0.001 2 292 . 41 GLY H H 9.034 0.008 1 293 . 41 GLY N N 111.932 0.075 1 294 . 42 LYS CA C 56.046 0.049 1 295 . 42 LYS CB C 34.471 0.066 1 296 . 42 LYS CD C 29.119 0.039 4 297 . 42 LYS CE C 42.467 0.028 4 298 . 42 LYS CG C 26.426 0.056 1 299 . 42 LYS HA H 5.080 0.005 1 300 . 42 LYS HB2 H 1.479 0.010 2 301 . 42 LYS HD2 H 1.653 0.004 4 302 . 42 LYS HE2 H 3.032 0.002 4 303 . 42 LYS HG2 H 1.651 0.003 2 304 . 42 LYS HG3 H 1.460 0.005 2 305 . 42 LYS H H 9.820 0.005 1 306 . 42 LYS N N 121.670 0.074 1 307 . 43 PHE CA C 56.396 0.073 1 308 . 43 PHE CB C 43.997 0.098 1 309 . 43 PHE HA H 5.163 0.009 1 310 . 43 PHE HB2 H 2.958 0.007 2 311 . 43 PHE HB3 H 2.855 0.009 2 312 . 43 PHE H H 9.476 0.006 1 313 . 43 PHE N N 120.270 0.059 1 314 . 44 ALA CA C 50.354 0.067 1 315 . 44 ALA CB C 20.285 0.048 1 316 . 44 ALA HA H 5.555 0.010 1 317 . 44 ALA HB H 1.178 0.003 1 318 . 44 ALA H H 9.624 0.007 1 319 . 44 ALA N N 123.084 0.079 1 320 . 45 THR CA C 57.507 0.029 1 321 . 45 THR CB C 71.927 0.039 1 322 . 45 THR CG2 C 20.988 0.021 1 323 . 45 THR HA H 5.321 0.005 1 324 . 45 THR HB H 3.379 0.002 2 325 . 45 THR HG2 H 0.044 0.004 1 326 . 45 THR H H 9.516 0.005 1 327 . 45 THR N N 113.756 0.060 1 328 . 46 VAL CA C 61.418 0.071 1 329 . 46 VAL CB C 37.262 0.042 1 330 . 46 VAL CG1 C 21.983 0.036 2 331 . 46 VAL CG2 C 22.557 0.018 2 332 . 46 VAL HA H 4.409 0.008 1 333 . 46 VAL HB H 1.685 0.007 2 334 . 46 VAL HG1 H 0.861 0.002 2 335 . 46 VAL HG2 H 0.916 0.005 2 336 . 46 VAL H H 6.899 0.008 1 337 . 46 VAL N N 115.699 0.068 1 338 . 47 GLU CA C 55.112 0.041 1 339 . 47 GLU CB C 32.514 0.041 1 340 . 47 GLU CG C 37.114 0.037 1 341 . 47 GLU HA H 5.187 0.006 1 342 . 47 GLU HB2 H 2.010 0.006 2 343 . 47 GLU HB3 H 1.798 0.008 2 344 . 47 GLU HG2 H 2.264 0.002 2 345 . 47 GLU HG3 H 2.014 0.004 2 346 . 47 GLU H H 9.142 0.007 1 347 . 47 GLU N N 129.682 0.067 1 348 . 48 VAL CA C 61.580 0.052 1 349 . 48 VAL CB C 35.462 0.061 1 350 . 48 VAL CG1 C 21.962 0.047 2 351 . 48 VAL CG2 C 21.107 0.067 2 352 . 48 VAL HA H 4.469 0.005 1 353 . 48 VAL HB H 1.775 0.005 2 354 . 48 VAL HG1 H 0.980 0.003 2 355 . 48 VAL HG2 H 0.895 0.004 2 356 . 48 VAL H H 8.795 0.004 1 357 . 48 VAL N N 125.831 0.127 1 358 . 49 THR CA C 61.067 0.078 1 359 . 49 THR CB C 71.190 0.060 1 360 . 49 THR CG2 C 21.854 0.027 1 361 . 49 THR HA H 4.807 0.003 1 362 . 49 THR HB H 4.205 0.005 2 363 . 49 THR HG2 H 1.168 0.003 1 364 . 49 THR H H 8.754 0.010 1 365 . 49 THR N N 119.588 0.086 1 366 . 50 ASP CA C 56.743 0.076 1 367 . 50 ASP CB C 39.597 0.059 1 368 . 50 ASP HA H 4.403 0.005 1 369 . 50 ASP HB2 H 2.946 0.004 2 370 . 50 ASP H H 8.235 0.004 1 371 . 50 ASP N N 114.911 0.091 1 372 . 51 LYS CA C 53.591 0.076 1 373 . 51 LYS CB C 35.294 0.038 1 374 . 51 LYS CD C 29.457 0.027 4 375 . 51 LYS CG C 25.443 0.022 1 376 . 51 LYS HA H 4.909 0.006 1 377 . 51 LYS HB2 H 1.621 0.005 2 378 . 51 LYS HB3 H 1.348 0.004 2 379 . 51 LYS HD2 H 1.489 0.002 4 380 . 51 LYS HD3 H 1.408 0.002 4 381 . 51 LYS HE2 H 2.972 0.002 4 382 . 51 LYS HG2 H 1.425 0.005 2 383 . 51 LYS HG3 H 1.348 0.004 2 384 . 51 LYS H H 7.816 0.005 1 385 . 51 LYS N N 118.094 0.078 1 386 . 52 PRO CA C 62.446 0.053 1 387 . 52 PRO CB C 32.672 0.061 1 388 . 52 PRO CD C 50.743 0.035 1 389 . 52 PRO CG C 28.245 0.042 1 390 . 52 PRO HA H 4.701 0.006 1 391 . 52 PRO HB2 H 2.563 0.004 2 392 . 52 PRO HB3 H 2.187 0.001 2 393 . 52 PRO HD2 H 3.835 0.003 2 394 . 52 PRO HD3 H 3.675 0.001 2 395 . 52 PRO HG2 H 2.059 0.003 2 396 . 52 PRO HG3 H 2.177 0.002 2 397 . 52 PRO N N 133.459 0.000 1 398 . 53 VAL CA C 67.891 0.057 1 399 . 53 VAL CB C 32.506 0.093 1 400 . 53 VAL CG1 C 20.570 0.011 2 401 . 53 VAL CG2 C 24.139 0.041 2 402 . 53 VAL HA H 3.507 0.007 1 403 . 53 VAL HB H 2.084 0.007 2 404 . 53 VAL HG1 H 1.009 0.003 2 405 . 53 VAL HG2 H 1.338 0.006 2 406 . 53 VAL H H 8.672 0.012 1 407 . 53 VAL N N 121.807 0.121 1 408 . 54 ASP CA C 58.767 0.116 1 409 . 54 ASP CB C 40.991 0.056 1 410 . 54 ASP HA H 4.470 0.008 1 411 . 54 ASP HB2 H 2.748 0.006 2 412 . 54 ASP HB3 H 2.646 0.005 2 413 . 54 ASP H H 9.255 0.008 1 414 . 54 ASP N N 116.785 0.081 1 415 . 55 GLU CA C 58.422 0.060 1 416 . 55 GLU CB C 30.451 0.092 1 417 . 55 GLU CG C 36.220 0.085 1 418 . 55 GLU HA H 4.090 0.011 1 419 . 55 GLU HB2 H 2.035 0.016 2 420 . 55 GLU HB3 H 1.990 0.000 2 421 . 55 GLU HG2 H 2.247 0.012 2 422 . 55 GLU HG3 H 2.367 0.002 2 423 . 55 GLU H H 7.243 0.007 1 424 . 55 GLU N N 118.717 0.070 1 425 . 56 ALA CA C 55.246 0.049 1 426 . 56 ALA CB C 19.184 0.032 1 427 . 56 ALA HA H 3.834 0.006 1 428 . 56 ALA HB H 1.302 0.005 1 429 . 56 ALA H H 9.026 0.004 1 430 . 56 ALA N N 124.027 0.084 1 431 . 57 LEU CA C 58.294 0.139 1 432 . 57 LEU CB C 42.274 0.032 1 433 . 57 LEU CD1 C 24.018 0.024 2 434 . 57 LEU CD2 C 23.648 0.018 2 435 . 57 LEU CG C 26.506 0.014 1 436 . 57 LEU HA H 3.658 0.006 1 437 . 57 LEU HB2 H 1.495 0.005 2 438 . 57 LEU HD1 H 0.395 0.002 2 439 . 57 LEU HD2 H 0.198 0.002 2 440 . 57 LEU HG H 1.390 0.005 2 441 . 57 LEU H H 8.521 0.008 1 442 . 57 LEU N N 119.011 0.103 1 443 . 58 ARG CA C 58.710 0.067 1 444 . 58 ARG CB C 30.349 0.082 1 445 . 58 ARG CD C 43.688 0.009 1 446 . 58 ARG CG C 28.247 0.027 1 447 . 58 ARG HA H 4.049 0.009 1 448 . 58 ARG HB2 H 1.951 0.010 2 449 . 58 ARG HD2 H 3.286 0.015 2 450 . 58 ARG HG2 H 1.922 0.001 2 451 . 58 ARG HG3 H 1.653 0.002 2 452 . 58 ARG H H 7.014 0.006 1 453 . 58 ARG N N 116.596 0.066 1 454 . 59 GLU CA C 57.602 0.033 1 455 . 59 GLU CB C 30.491 0.100 1 456 . 59 GLU CG C 36.249 0.021 1 457 . 59 GLU HA H 4.259 0.007 1 458 . 59 GLU HB2 H 2.085 0.006 2 459 . 59 GLU HG2 H 2.256 0.004 2 460 . 59 GLU HG3 H 2.045 0.002 2 461 . 59 GLU H H 7.303 0.006 1 462 . 59 GLU N N 116.803 0.082 1 463 . 60 ALA CA C 55.118 0.041 1 464 . 60 ALA CB C 20.906 0.028 1 465 . 60 ALA HA H 4.024 0.012 1 466 . 60 ALA HB H 1.242 0.005 1 467 . 60 ALA H H 8.357 0.009 1 468 . 60 ALA N N 120.232 0.097 1 469 . 61 MET CA C 58.112 0.080 1 470 . 61 MET CB C 28.050 0.025 1 471 . 61 MET CE C 15.957 0.009 1 472 . 61 MET CG C 32.512 0.023 1 473 . 61 MET HA H 4.576 0.006 1 474 . 61 MET HB2 H 2.267 0.005 2 475 . 61 MET HB3 H 2.108 0.004 2 476 . 61 MET HE H 2.040 0.004 1 477 . 61 MET HG2 H 2.782 0.002 2 478 . 61 MET HG3 H 2.651 0.002 2 479 . 61 MET H H 8.167 0.007 1 480 . 61 MET N N 114.800 0.079 1 481 . 62 PRO CA C 66.234 0.049 1 482 . 62 PRO CB C 31.532 0.088 1 483 . 62 PRO CD C 51.585 0.018 1 484 . 62 PRO CG C 28.810 0.025 1 485 . 62 PRO HA H 4.273 0.006 1 486 . 62 PRO HB2 H 2.389 0.003 2 487 . 62 PRO HB3 H 1.762 0.006 2 488 . 62 PRO HD2 H 3.581 0.004 2 489 . 62 PRO HD3 H 3.406 0.003 2 490 . 62 PRO HG2 H 2.243 0.006 2 491 . 62 PRO HG3 H 1.940 0.004 2 492 . 62 PRO N N 135.844 0.041 1 493 . 63 LYS CA C 59.703 0.038 1 494 . 63 LYS CB C 32.597 0.044 1 495 . 63 LYS CD C 30.186 0.028 4 496 . 63 LYS CG C 26.081 0.048 1 497 . 63 LYS HA H 4.029 0.003 1 498 . 63 LYS HB2 H 2.024 0.007 2 499 . 63 LYS HB3 H 1.639 0.009 2 500 . 63 LYS HD2 H 1.671 0.003 4 501 . 63 LYS HD3 H 1.515 0.003 4 502 . 63 LYS HE2 H 2.939 0.005 4 503 . 63 LYS HG2 H 1.684 0.001 2 504 . 63 LYS HG3 H 1.360 0.004 2 505 . 63 LYS H H 6.974 0.004 1 506 . 63 LYS N N 113.728 0.063 1 507 . 64 ILE CA C 61.826 0.035 1 508 . 64 ILE CB C 35.730 0.067 1 509 . 64 ILE CD1 C 9.380 0.010 1 510 . 64 ILE CG1 C 27.274 0.050 1 511 . 64 ILE CG2 C 16.653 0.012 1 512 . 64 ILE HA H 3.657 0.006 1 513 . 64 ILE HB H 2.256 0.005 2 514 . 64 ILE HD1 H 0.545 0.002 1 515 . 64 ILE HG12 H 1.531 0.006 2 516 . 64 ILE HG13 H 1.336 0.005 2 517 . 64 ILE HG2 H 0.241 0.003 1 518 . 64 ILE H H 7.234 0.007 1 519 . 64 ILE N N 120.010 0.068 1 520 . 65 MET CA C 57.063 0.054 1 521 . 65 MET CB C 30.350 0.069 1 522 . 65 MET CE C 16.943 0.018 1 523 . 65 MET CG C 31.918 0.041 1 524 . 65 MET HA H 4.177 0.004 1 525 . 65 MET HB2 H 2.077 0.005 2 526 . 65 MET HE H 2.072 0.005 1 527 . 65 MET HG2 H 2.583 0.005 2 528 . 65 MET HG3 H 2.763 0.004 2 529 . 65 MET H H 8.046 0.006 1 530 . 65 MET N N 115.836 0.056 1 531 . 66 LYS CA C 59.648 0.067 1 532 . 66 LYS CB C 31.886 0.031 1 533 . 66 LYS CD C 29.260 0.025 4 534 . 66 LYS CG C 26.170 0.038 1 535 . 66 LYS HA H 4.043 0.009 1 536 . 66 LYS HB2 H 1.940 0.006 2 537 . 66 LYS HD2 H 1.687 0.003 4 538 . 66 LYS HD3 H 1.624 0.002 4 539 . 66 LYS HE2 H 2.950 0.004 4 540 . 66 LYS HG2 H 1.682 0.007 2 541 . 66 LYS HG3 H 1.469 0.002 2 542 . 66 LYS H H 8.277 0.007 1 543 . 66 LYS N N 119.993 0.070 1 544 . 67 TYR CA C 61.304 0.094 1 545 . 67 TYR CB C 37.717 0.027 1 546 . 67 TYR CE1 C 117.488 0.060 3 547 . 67 TYR HA H 4.464 0.009 1 548 . 67 TYR HB2 H 3.378 0.004 2 549 . 67 TYR HB3 H 3.180 0.007 2 550 . 67 TYR HD1 H 6.962 0.000 3 551 . 67 TYR HE1 H 6.349 0.008 3 552 . 67 TYR H H 7.473 0.004 1 553 . 67 TYR N N 122.327 0.066 1 554 . 68 VAL CA C 63.809 0.074 1 555 . 68 VAL CB C 31.218 0.122 1 556 . 68 VAL CG1 C 22.490 0.033 2 557 . 68 VAL CG2 C 20.626 0.052 2 558 . 68 VAL HA H 3.715 0.004 1 559 . 68 VAL HB H 2.374 0.004 2 560 . 68 VAL HG1 H 0.893 0.003 2 561 . 68 VAL HG2 H 0.879 0.005 2 562 . 68 VAL H H 7.963 0.005 1 563 . 68 VAL N N 112.720 0.088 1 564 . 69 GLY CA C 45.041 0.073 1 565 . 69 GLY HA3 H 4.256 0.007 2 566 . 69 GLY HA2 H 3.705 0.010 2 567 . 69 GLY H H 7.602 0.006 1 568 . 69 GLY N N 106.834 0.067 1 569 . 70 GLY CA C 44.525 0.065 1 570 . 70 GLY HA3 H 3.207 0.007 2 571 . 70 GLY HA2 H 4.374 0.006 2 572 . 70 GLY H H 6.894 0.004 1 573 . 70 GLY N N 104.952 0.058 1 574 . 71 THR CA C 61.230 0.066 1 575 . 71 THR CB C 66.097 0.029 1 576 . 71 THR CG2 C 22.546 0.017 1 577 . 71 THR HA H 4.490 0.009 1 578 . 71 THR HB H 3.902 0.003 2 579 . 71 THR HG2 H 1.336 0.003 1 580 . 71 THR H H 8.555 0.007 1 581 . 71 THR N N 121.978 0.072 1 582 . 72 ASN CA C 52.190 0.061 1 583 . 72 ASN CB C 42.065 0.026 1 584 . 72 ASN HA H 5.203 0.006 1 585 . 72 ASN HB2 H 2.906 0.002 2 586 . 72 ASN HB3 H 2.583 0.002 2 587 . 72 ASN H H 8.319 0.006 1 588 . 72 ASN N N 121.088 0.133 1 589 . 73 ASP CA C 57.019 0.036 1 590 . 73 ASP CB C 40.474 0.038 1 591 . 73 ASP HA H 4.270 0.005 1 592 . 73 ASP HB2 H 2.968 0.005 2 593 . 73 ASP HB3 H 2.845 0.007 2 594 . 73 ASP H H 9.341 0.006 1 595 . 73 ASP N N 120.226 0.059 1 596 . 74 LYS CA C 54.540 0.051 1 597 . 74 LYS CB C 33.932 0.037 1 598 . 74 LYS CD C 28.098 0.003 4 599 . 74 LYS CG C 24.479 0.016 1 600 . 74 LYS HA H 4.549 0.008 1 601 . 74 LYS HB2 H 2.047 0.005 2 602 . 74 LYS HB3 H 1.589 0.005 2 603 . 74 LYS HD2 H 1.690 0.003 4 604 . 74 LYS HD3 H 1.624 0.004 4 605 . 74 LYS HE2 H 3.039 0.000 4 606 . 74 LYS HG2 H 1.585 0.004 2 607 . 74 LYS H H 7.692 0.004 1 608 . 74 LYS N N 117.587 0.156 1 609 . 75 GLY CA C 46.527 0.095 1 610 . 75 GLY HA3 H 3.871 0.015 2 611 . 75 GLY HA2 H 4.287 0.005 2 612 . 75 GLY H H 7.964 0.007 1 613 . 75 GLY N N 112.340 0.104 1 614 . 76 VAL CA C 59.994 0.043 1 615 . 76 VAL CB C 34.861 0.059 1 616 . 76 VAL CG1 C 20.923 0.032 2 617 . 76 VAL CG2 C 21.015 0.045 2 618 . 76 VAL HA H 4.356 0.008 1 619 . 76 VAL HB H 1.820 0.005 2 620 . 76 VAL HG1 H 0.735 0.002 2 621 . 76 VAL HG2 H 0.889 0.004 2 622 . 76 VAL H H 7.722 0.004 1 623 . 76 VAL N N 115.679 0.069 1 624 . 77 GLY CA C 44.607 0.098 1 625 . 77 GLY HA3 H 3.408 0.008 2 626 . 77 GLY HA2 H 4.245 0.009 2 627 . 77 GLY H H 8.523 0.006 1 628 . 77 GLY N N 113.577 0.057 1 629 . 78 MET CA C 55.465 0.062 1 630 . 78 MET CB C 36.496 0.059 1 631 . 78 MET CE C 16.672 0.027 1 632 . 78 MET CG C 30.456 0.024 1 633 . 78 MET HA H 4.324 0.007 1 634 . 78 MET HB2 H 1.787 0.009 2 635 . 78 MET HB3 H 1.622 0.003 2 636 . 78 MET HE H 1.552 0.002 1 637 . 78 MET HG2 H 2.077 0.006 2 638 . 78 MET HG3 H 1.200 0.005 2 639 . 78 MET H H 8.819 0.008 1 640 . 78 MET N N 122.263 0.128 1 641 . 79 GLY CA C 44.592 0.075 1 642 . 79 GLY HA3 H 3.777 0.015 2 643 . 79 GLY HA2 H 4.141 0.021 2 644 . 79 GLY H H 7.956 0.008 1 645 . 79 GLY N N 106.255 0.057 1 646 . 80 MET CA C 53.845 0.032 1 647 . 80 MET CB C 35.384 0.089 1 648 . 80 MET CE C 16.932 0.021 1 649 . 80 MET HA H 5.030 0.010 1 650 . 80 MET HB2 H 1.960 0.003 2 651 . 80 MET HB3 H 1.854 0.005 2 652 . 80 MET HE H 1.809 0.002 1 653 . 80 MET H H 7.880 0.006 1 654 . 80 MET N N 112.840 0.137 1 655 . 81 THR CA C 61.622 0.128 1 656 . 81 THR CB C 69.526 0.266 1 657 . 81 THR CG2 C 23.766 0.006 1 658 . 81 THR HA H 5.044 0.001 1 659 . 81 THR HB H 3.533 0.003 2 660 . 81 THR HG2 H 0.945 0.002 1 661 . 84 VAL CA C 63.193 0.041 1 662 . 84 VAL CB C 32.675 0.042 1 663 . 84 VAL CG1 C 21.903 0.024 2 664 . 84 VAL CG2 C 22.597 0.024 2 665 . 84 VAL HA H 4.703 0.010 1 666 . 84 VAL HB H 2.337 0.002 2 667 . 84 VAL HG1 H 1.336 0.002 2 668 . 84 VAL HG2 H 1.403 0.002 2 669 . 84 VAL H H 8.460 0.012 1 670 . 84 VAL N N 118.498 0.134 1 671 . 85 SER CA C 56.206 0.046 1 672 . 85 SER CB C 70.223 0.096 1 673 . 85 SER HA H 5.865 0.004 1 674 . 85 SER HB2 H 3.650 0.004 2 675 . 85 SER HB3 H 3.458 0.004 2 676 . 85 SER H H 7.662 0.009 1 677 . 85 SER N N 120.480 0.038 1 678 . 86 PHE CA C 55.695 0.052 1 679 . 86 PHE CB C 40.351 0.042 1 680 . 86 PHE CD1 C 133.336 0.044 3 681 . 86 PHE CE1 C 130.719 0.049 4 682 . 86 PHE CZ C 131.088 0.052 4 683 . 86 PHE HA H 5.779 0.008 1 684 . 86 PHE HB2 H 3.263 0.009 2 685 . 86 PHE HB3 H 2.694 0.006 2 686 . 86 PHE HD1 H 6.721 0.008 3 687 . 86 PHE HE1 H 6.834 0.007 4 688 . 86 PHE H H 9.137 0.005 1 689 . 86 PHE HZ H 6.959 0.010 4 690 . 86 PHE N N 115.516 0.059 1 691 . 87 ALA CA C 51.349 0.042 1 692 . 87 ALA CB C 21.376 0.072 1 693 . 87 ALA HA H 4.279 0.006 1 694 . 87 ALA HB H 1.251 0.004 1 695 . 87 ALA H H 10.014 0.008 1 696 . 87 ALA N N 127.433 0.067 1 697 . 88 VAL CA C 59.171 0.045 1 698 . 88 VAL CB C 34.100 0.091 1 699 . 88 VAL CG1 C 22.808 0.033 2 700 . 88 VAL CG2 C 18.001 0.013 2 701 . 88 VAL HA H 4.456 0.005 1 702 . 88 VAL HB H 2.120 0.007 2 703 . 88 VAL HG1 H 0.887 0.003 2 704 . 88 VAL HG2 H -0.374 0.005 2 705 . 88 VAL H H 7.943 0.007 1 706 . 88 VAL N N 111.772 0.056 1 707 . 89 PHE CA C 55.251 0.023 1 708 . 89 PHE CB C 40.933 0.076 1 709 . 89 PHE CD1 C 132.894 0.037 3 710 . 89 PHE CE1 C 130.943 0.030 4 711 . 89 PHE CZ C 129.488 0.006 4 712 . 89 PHE HA H 5.059 0.015 1 713 . 89 PHE HB2 H 2.993 0.006 2 714 . 89 PHE HB3 H 2.719 0.003 2 715 . 89 PHE HD1 H 7.246 0.007 3 716 . 89 PHE HE1 H 7.059 0.005 4 717 . 89 PHE H H 9.094 0.006 1 718 . 89 PHE HZ H 7.205 0.003 4 719 . 89 PHE N N 116.657 0.093 1 720 . 90 PRO CA C 62.556 0.049 1 721 . 90 PRO CB C 33.271 0.095 1 722 . 90 PRO CD C 50.431 0.036 1 723 . 90 PRO CG C 27.269 0.033 1 724 . 90 PRO HA H 4.988 0.005 1 725 . 90 PRO HB2 H 2.282 0.004 2 726 . 90 PRO HD2 H 3.774 0.005 2 727 . 90 PRO HD3 H 3.180 0.004 2 728 . 90 PRO HG2 H 2.221 0.005 2 729 . 90 PRO HG3 H 1.920 0.007 2 730 . 91 ASN CA C 52.507 0.073 1 731 . 91 ASN CB C 40.648 0.074 1 732 . 91 ASN HA H 5.024 0.006 1 733 . 91 ASN HB2 H 2.981 0.003 2 734 . 91 ASN HB3 H 2.853 0.000 2 735 . 91 ASN H H 9.402 0.006 1 736 . 91 ASN N N 119.483 0.057 1 737 . 92 GLU CA C 59.886 0.068 1 738 . 92 GLU CB C 29.310 0.123 1 739 . 92 GLU HA H 4.077 0.007 1 740 . 92 GLU HB2 H 2.089 0.002 2 741 . 92 GLU HG2 H 2.365 0.000 2 742 . 92 GLU H H 9.232 0.008 1 743 . 92 GLU N N 122.443 0.081 1 744 . 93 ASP CA C 53.445 0.058 1 745 . 93 ASP CB C 40.143 0.031 1 746 . 93 ASP HA H 4.539 0.005 1 747 . 93 ASP HB2 H 3.123 0.001 2 748 . 93 ASP HB3 H 2.653 0.002 2 749 . 93 ASP H H 7.835 0.006 1 750 . 93 ASP N N 114.843 0.058 1 751 . 94 GLY CA C 45.287 0.060 1 752 . 94 GLY HA3 H 4.443 0.006 2 753 . 94 GLY HA2 H 3.620 0.003 2 754 . 94 GLY H H 8.011 0.005 1 755 . 94 GLY N N 109.443 0.078 1 756 . 95 SER CA C 58.670 0.057 1 757 . 95 SER CB C 64.334 0.097 1 758 . 95 SER HA H 4.332 0.010 1 759 . 95 SER HB2 H 4.108 0.005 2 760 . 95 SER HB3 H 4.031 0.003 2 761 . 95 SER H H 8.140 0.011 1 762 . 95 SER N N 115.009 0.099 1 763 . 96 LEU CA C 54.485 0.075 1 764 . 96 LEU CB C 42.210 0.056 1 765 . 96 LEU CD1 C 25.175 0.021 2 766 . 96 LEU CD2 C 21.178 0.025 2 767 . 96 LEU CG C 26.610 0.037 1 768 . 96 LEU HA H 4.740 0.029 1 769 . 96 LEU HB2 H 1.551 0.009 2 770 . 96 LEU HB3 H 1.958 0.011 2 771 . 96 LEU HD1 H 1.007 0.003 2 772 . 96 LEU HD2 H 0.717 0.003 2 773 . 96 LEU HG H 1.819 0.003 2 774 . 96 LEU H H 8.638 0.012 1 775 . 96 LEU N N 118.479 0.072 1 776 . 97 GLN CA C 56.305 0.041 1 777 . 97 GLN CB C 30.520 0.091 1 778 . 97 GLN CG C 35.480 0.013 1 779 . 97 GLN HA H 4.297 0.008 1 780 . 97 GLN HB2 H 2.207 0.000 2 781 . 97 GLN HB3 H 2.133 0.000 2 782 . 97 GLN HG2 H 2.601 0.003 2 783 . 97 GLN HG3 H 2.518 0.003 2 784 . 97 GLN H H 8.558 0.006 1 785 . 97 GLN N N 120.013 0.070 1 786 . 98 LYS CA C 55.623 0.133 1 787 . 98 LYS CB C 29.460 0.072 1 788 . 98 LYS CD C 29.670 0.004 4 789 . 98 LYS CE C 42.139 0.023 4 790 . 98 LYS CG C 25.183 0.028 1 791 . 98 LYS HA H 4.410 0.008 1 792 . 98 LYS HB2 H 1.330 0.006 2 793 . 98 LYS HB3 H 1.778 0.003 2 794 . 98 LYS HD2 H 1.560 0.003 4 795 . 98 LYS HE2 H 2.975 0.005 4 796 . 98 LYS HG2 H 1.569 0.002 2 797 . 98 LYS HG3 H 1.074 0.007 2 798 . 98 LYS H H 8.908 0.006 1 799 . 98 LYS N N 124.030 0.096 1 800 . 99 LYS CA C 56.639 0.070 1 801 . 99 LYS CB C 35.545 0.045 1 802 . 99 LYS CD C 29.268 0.031 4 803 . 99 LYS CE C 41.115 0.053 4 804 . 99 LYS CG C 24.982 0.027 1 805 . 99 LYS HA H 4.778 0.006 1 806 . 99 LYS HB2 H 1.766 0.010 2 807 . 99 LYS HB3 H 1.640 0.006 2 808 . 99 LYS HD2 H 1.021 0.009 4 809 . 99 LYS HD3 H 1.278 0.004 4 810 . 99 LYS HE2 H 2.172 0.002 4 811 . 99 LYS HE3 H 2.102 0.002 4 812 . 99 LYS HG2 H 1.189 0.004 2 813 . 99 LYS HG3 H 1.061 0.007 2 814 . 99 LYS H H 7.901 0.010 1 815 . 99 LYS N N 121.400 0.090 1 816 . 100 LEU CA C 55.345 0.040 1 817 . 100 LEU CB C 46.936 0.018 1 818 . 100 LEU CD1 C 26.979 0.034 2 819 . 100 LEU CD2 C 27.639 0.020 2 820 . 100 LEU CG C 26.929 0.117 1 821 . 100 LEU HA H 5.347 0.005 1 822 . 100 LEU HB2 H 1.791 0.010 2 823 . 100 LEU HB3 H 1.749 0.004 2 824 . 100 LEU HD1 H 0.827 0.005 2 825 . 100 LEU HD2 H 0.599 0.002 2 826 . 100 LEU HG H 1.696 0.006 2 827 . 100 LEU H H 8.679 0.008 1 828 . 100 LEU N N 122.920 0.076 1 829 . 101 LYS CA C 56.248 0.102 1 830 . 101 LYS CB C 36.482 0.053 1 831 . 101 LYS CE C 42.166 0.022 4 832 . 101 LYS HA H 5.510 0.005 1 833 . 101 LYS HE2 H 1.934 0.004 4 834 . 101 LYS HE3 H 2.443 0.003 4 835 . 101 LYS H H 8.271 0.006 1 836 . 101 LYS N N 123.889 0.100 1 837 . 102 VAL CA C 63.834 0.075 1 838 . 102 VAL CB C 33.624 0.106 1 839 . 102 VAL CG1 C 23.551 0.034 2 840 . 102 VAL CG2 C 21.806 0.032 2 841 . 102 VAL HA H 4.377 0.009 1 842 . 102 VAL HB H 1.977 0.006 2 843 . 102 VAL HG1 H 0.918 0.004 2 844 . 102 VAL HG2 H 1.241 0.003 2 845 . 102 VAL H H 9.392 0.007 1 846 . 102 VAL N N 130.118 0.067 1 847 . 103 TRP CA C 57.817 0.044 1 848 . 103 TRP CB C 30.439 0.100 1 849 . 103 TRP CD1 C 126.294 0.043 1 850 . 103 TRP CE3 C 120.448 0.060 1 851 . 103 TRP CH2 C 124.694 0.050 1 852 . 103 TRP CZ2 C 113.903 0.019 1 853 . 103 TRP CZ3 C 121.301 0.039 1 854 . 103 TRP HA H 4.625 0.010 1 855 . 103 TRP HB2 H 3.139 0.006 2 856 . 103 TRP HB3 H 2.835 0.006 2 857 . 103 TRP HD1 H 7.334 0.006 1 858 . 103 TRP HE1 H 10.525 0.000 1 859 . 103 TRP HE3 H 6.582 0.009 1 860 . 103 TRP HH2 H 7.107 0.004 1 861 . 103 TRP H H 9.169 0.008 1 862 . 103 TRP HZ2 H 7.548 0.002 1 863 . 103 TRP HZ3 H 6.386 0.007 1 864 . 103 TRP N N 125.503 0.072 1 865 . 104 PHE CA C 55.300 0.039 1 866 . 104 PHE CB C 41.051 0.081 1 867 . 104 PHE CD1 C 132.358 0.126 3 868 . 104 PHE CE1 C 131.570 0.075 4 869 . 104 PHE CZ C 129.778 0.041 4 870 . 104 PHE HA H 5.445 0.009 1 871 . 104 PHE HB2 H 3.680 0.005 2 872 . 104 PHE HB3 H 2.840 0.006 2 873 . 104 PHE HD1 H 7.258 0.006 3 874 . 104 PHE HE1 H 7.443 0.007 4 875 . 104 PHE H H 8.870 0.009 1 876 . 104 PHE HZ H 7.572 0.004 4 877 . 104 PHE N N 126.774 0.086 1 878 . 105 ARG CA C 56.780 0.000 1 879 . 105 ARG CB C 28.156 0.000 1 880 . 105 ARG H H 8.359 0.008 1 881 . 105 ARG N N 131.134 0.022 1 882 . 106 ILE CA C 58.385 0.038 1 883 . 106 ILE CB C 36.870 0.012 1 884 . 106 ILE CD1 C 11.768 0.019 1 885 . 106 ILE CG1 C 28.715 0.000 1 886 . 106 ILE CG2 C 16.919 0.045 1 887 . 106 ILE HA H 3.822 0.010 1 888 . 106 ILE HB H 1.622 0.007 2 889 . 106 ILE HD1 H 1.002 0.004 1 890 . 106 ILE HG12 H 1.346 0.005 2 891 . 106 ILE HG2 H 0.991 0.003 1 892 . 106 ILE H H 7.266 0.007 1 893 . 106 ILE N N 129.292 0.127 1 894 . 107 PRO CA C 63.727 0.083 1 895 . 107 PRO CB C 33.447 0.021 1 896 . 107 PRO HA H 4.010 0.004 1 897 . 107 PRO HB2 H 2.341 0.009 2 898 . 107 PRO HB3 H 1.881 0.005 2 899 . 108 ASN CA C 57.333 0.038 1 900 . 108 ASN CB C 38.405 0.057 1 901 . 108 ASN HA H 4.293 0.005 1 902 . 108 ASN HB2 H 2.700 0.001 2 903 . 108 ASN HB3 H 2.900 0.003 2 904 . 108 ASN HD21 H 7.604 0.000 2 905 . 108 ASN H H 10.169 0.006 1 906 . 108 ASN N N 123.532 0.049 1 907 . 109 GLN CA C 58.271 0.048 1 908 . 109 GLN CB C 28.430 0.053 1 909 . 109 GLN CG C 33.272 0.047 1 910 . 109 GLN HA H 3.883 0.005 1 911 . 109 GLN HB2 H 1.917 0.008 2 912 . 109 GLN HB3 H 1.501 0.004 2 913 . 109 GLN HG2 H 1.822 0.003 2 914 . 109 GLN HG3 H 1.621 0.003 2 915 . 109 GLN H H 9.634 0.009 1 916 . 109 GLN N N 118.851 0.054 1 917 . 110 PHE CA C 57.833 0.120 1 918 . 110 PHE CB C 41.341 0.050 1 919 . 110 PHE CD1 C 131.730 0.041 3 920 . 110 PHE CE1 C 131.854 0.060 4 921 . 110 PHE CZ C 130.528 0.030 4 922 . 110 PHE HA H 4.610 0.005 1 923 . 110 PHE HB2 H 3.376 0.004 2 924 . 110 PHE HB3 H 2.338 0.004 2 925 . 110 PHE HD1 H 7.165 0.005 3 926 . 110 PHE HE1 H 7.370 0.004 4 927 . 110 PHE H H 8.164 0.006 1 928 . 110 PHE HZ H 7.246 0.002 4 929 . 110 PHE N N 114.814 0.063 1 930 . 111 GLN CA C 59.586 0.066 1 931 . 111 GLN CB C 28.651 0.102 1 932 . 111 GLN HA H 3.281 0.008 1 933 . 111 GLN HB2 H 2.259 0.005 2 934 . 111 GLN HB3 H 1.977 0.009 2 935 . 111 GLN HG2 H 2.310 0.000 2 936 . 111 GLN HG3 H 2.308 0.000 2 937 . 111 GLN H H 7.289 0.005 1 938 . 111 GLN N N 118.888 0.074 1 939 . 112 GLY CA C 46.878 0.045 1 940 . 112 GLY HA3 H 3.691 0.006 2 941 . 112 GLY HA2 H 3.845 0.009 2 942 . 112 GLY H H 8.358 0.006 1 943 . 112 GLY N N 103.749 0.065 1 944 . 113 SER CA C 55.095 0.053 1 945 . 113 SER CB C 62.819 0.081 1 946 . 113 SER HA H 4.656 0.005 1 947 . 113 SER HB2 H 3.866 0.012 2 948 . 113 SER HB3 H 3.719 0.013 2 949 . 113 SER H H 7.284 0.010 1 950 . 113 SER N N 111.733 0.132 1 951 . 114 PRO CA C 61.723 0.051 1 952 . 114 PRO CB C 30.795 0.023 1 953 . 114 PRO CD C 49.455 0.023 1 954 . 114 PRO CG C 28.031 0.012 1 955 . 114 PRO HA H 4.834 0.003 1 956 . 114 PRO HB2 H 1.945 0.009 2 957 . 114 PRO HB3 H 2.294 0.005 2 958 . 114 PRO HD2 H 3.656 0.004 2 959 . 114 PRO HG2 H 2.019 0.007 2 960 . 114 PRO HG3 H 1.971 0.009 2 961 . 114 PRO N N 119.571 0.000 1 962 . 115 PRO CA C 62.559 0.023 1 963 . 115 PRO CB C 32.720 0.092 1 964 . 115 PRO CD C 50.565 0.018 1 965 . 115 PRO CG C 28.149 0.068 1 966 . 115 PRO HA H 4.533 0.005 1 967 . 115 PRO HB2 H 2.123 0.004 2 968 . 115 PRO HB3 H 1.636 0.006 2 969 . 115 PRO HD2 H 3.922 0.006 2 970 . 115 PRO HD3 H 3.415 0.004 2 971 . 115 PRO HG2 H 1.644 0.002 2 972 . 115 PRO HG3 H 1.496 0.004 2 973 . 116 ALA CA C 50.298 0.038 1 974 . 116 ALA CB C 18.358 0.056 1 975 . 116 ALA HA H 4.681 0.006 1 976 . 116 ALA HB H 1.360 0.003 1 977 . 116 ALA H H 8.897 0.004 1 978 . 116 ALA N N 129.318 0.062 1 979 . 117 PRO CA C 63.590 0.050 1 980 . 117 PRO CB C 32.911 0.043 1 981 . 117 PRO CD C 51.012 0.038 1 982 . 117 PRO CG C 27.238 0.059 1 983 . 117 PRO HA H 4.489 0.007 1 984 . 117 PRO HB2 H 2.281 0.006 2 985 . 117 PRO HB3 H 2.031 0.021 2 986 . 117 PRO HD2 H 4.009 0.003 2 987 . 117 PRO HD3 H 3.664 0.003 2 988 . 117 PRO HG2 H 1.139 0.003 2 989 . 117 PRO HG3 H 1.794 0.003 2 990 . 118 SER CA C 59.405 0.088 1 991 . 118 SER CB C 63.167 0.099 1 992 . 118 SER HA H 4.507 0.010 1 993 . 118 SER HB2 H 3.882 0.003 2 994 . 118 SER HB3 H 3.493 0.004 2 995 . 118 SER H H 7.667 0.006 1 996 . 118 SER N N 119.039 0.069 1 997 . 119 ASP CA C 52.964 0.049 1 998 . 119 ASP CB C 41.897 0.054 1 999 . 119 ASP HA H 4.608 0.005 1 1000 . 119 ASP HB2 H 2.981 0.007 2 1001 . 119 ASP HB3 H 2.436 0.006 2 1002 . 119 ASP H H 8.095 0.009 1 1003 . 119 ASP N N 122.857 0.103 1 1004 . 120 GLU CA C 58.303 0.076 1 1005 . 120 GLU CB C 29.233 0.063 1 1006 . 120 GLU CG C 36.323 0.016 1 1007 . 120 GLU HA H 4.145 0.009 1 1008 . 120 GLU HB2 H 2.157 0.005 2 1009 . 120 GLU HB3 H 2.055 0.006 2 1010 . 120 GLU HG2 H 2.325 0.003 2 1011 . 120 GLU H H 8.666 0.006 1 1012 . 120 GLU N N 123.766 0.094 1 1013 . 121 SER CA C 60.266 0.072 1 1014 . 121 SER CB C 63.855 0.116 1 1015 . 121 SER HA H 4.317 0.011 1 1016 . 121 SER HB2 H 3.912 0.008 2 1017 . 121 SER H H 8.931 0.004 1 1018 . 121 SER N N 115.344 0.065 1 1019 . 122 VAL CA C 61.079 0.063 1 1020 . 122 VAL CB C 31.500 0.050 1 1021 . 122 VAL CG1 C 21.210 0.033 2 1022 . 122 VAL CG2 C 21.826 0.035 2 1023 . 122 VAL HA H 4.508 0.006 1 1024 . 122 VAL HB H 2.057 0.009 2 1025 . 122 VAL HG1 H 0.388 0.006 2 1026 . 122 VAL HG2 H 0.706 0.004 2 1027 . 122 VAL H H 7.872 0.008 1 1028 . 122 VAL N N 123.933 0.067 1 1029 . 123 LYS CA C 53.534 0.050 1 1030 . 123 LYS CB C 34.442 0.072 1 1031 . 123 LYS CD C 28.621 0.015 4 1032 . 123 LYS CE C 42.338 0.016 4 1033 . 123 LYS CG C 25.051 0.033 1 1034 . 123 LYS HA H 4.562 0.009 1 1035 . 123 LYS HB2 H 1.731 0.004 2 1036 . 123 LYS HB3 H 1.554 0.004 2 1037 . 123 LYS HD2 H 1.565 0.001 4 1038 . 123 LYS HD3 H 1.515 0.015 4 1039 . 123 LYS HE2 H 2.917 0.006 4 1040 . 123 LYS HG2 H 1.295 0.007 2 1041 . 123 LYS HG3 H 1.267 0.009 2 1042 . 123 LYS H H 8.688 0.006 1 1043 . 123 LYS N N 124.562 0.055 1 1044 . 124 ILE CA C 57.557 0.054 1 1045 . 124 ILE CB C 35.379 0.107 1 1046 . 124 ILE CD1 C 8.973 0.013 1 1047 . 124 ILE CG1 C 26.477 0.022 1 1048 . 124 ILE CG2 C 16.969 0.010 1 1049 . 124 ILE HA H 5.379 0.011 1 1050 . 124 ILE HB H 2.057 0.005 2 1051 . 124 ILE HD1 H 0.664 0.003 1 1052 . 124 ILE HG12 H 1.444 0.005 2 1053 . 124 ILE HG13 H 1.373 0.010 2 1054 . 124 ILE HG2 H 0.852 0.003 1 1055 . 124 ILE H H 8.345 0.006 1 1056 . 124 ILE N N 120.358 0.095 1 1057 . 125 GLU CA C 55.224 0.064 1 1058 . 125 GLU CB C 34.988 0.089 1 1059 . 125 GLU CG C 37.333 0.017 1 1060 . 125 GLU HA H 4.936 0.008 1 1061 . 125 GLU HB2 H 2.238 0.004 2 1062 . 125 GLU HB3 H 1.802 0.006 2 1063 . 125 GLU HG2 H 2.062 0.004 2 1064 . 125 GLU HG3 H 1.979 0.003 2 1065 . 125 GLU H H 9.378 0.004 1 1066 . 125 GLU N N 127.006 0.069 1 1067 . 126 GLU CA C 54.925 0.046 1 1068 . 126 GLU CB C 32.379 0.065 1 1069 . 126 GLU CG C 36.964 0.070 1 1070 . 126 GLU HA H 5.535 0.008 1 1071 . 126 GLU HB2 H 2.090 0.004 2 1072 . 126 GLU HB3 H 1.976 0.003 2 1073 . 126 GLU HG2 H 2.264 0.004 2 1074 . 126 GLU H H 8.866 0.004 1 1075 . 126 GLU N N 121.909 0.067 1 1076 . 127 ARG CA C 55.898 0.063 1 1077 . 127 ARG CB C 34.897 0.047 1 1078 . 127 ARG CD C 42.773 0.015 1 1079 . 127 ARG CG C 26.043 0.016 1 1080 . 127 ARG HA H 4.654 0.006 1 1081 . 127 ARG HB2 H 1.676 0.013 2 1082 . 127 ARG HB3 H 1.597 0.009 2 1083 . 127 ARG HD2 H 2.377 0.004 2 1084 . 127 ARG HG2 H 1.827 0.006 2 1085 . 127 ARG HG3 H 1.569 0.006 2 1086 . 127 ARG H H 9.229 0.006 1 1087 . 127 ARG N N 123.480 0.064 1 1088 . 128 GLU CA C 56.128 0.080 1 1089 . 128 GLU CB C 30.561 0.035 1 1090 . 128 GLU CG C 36.344 0.008 1 1091 . 128 GLU HA H 4.597 0.006 1 1092 . 128 GLU HB2 H 2.310 0.001 2 1093 . 128 GLU HB3 H 2.086 0.003 2 1094 . 128 GLU HG2 H 2.475 0.001 2 1095 . 128 GLU HG3 H 2.366 0.004 2 1096 . 128 GLU H H 8.787 0.006 1 1097 . 128 GLU N N 123.863 0.073 1 1098 . 129 GLY CA C 46.727 0.100 1 1099 . 129 GLY HA3 H 4.121 0.005 2 1100 . 129 GLY HA2 H 3.854 0.010 2 1101 . 129 GLY H H 8.606 0.007 1 1102 . 129 GLY N N 107.001 0.062 1 1103 . 130 ILE CA C 59.722 0.058 1 1104 . 130 ILE CB C 42.500 0.015 1 1105 . 130 ILE CD1 C 13.975 0.010 1 1106 . 130 ILE CG1 C 24.949 0.027 1 1107 . 130 ILE CG2 C 16.800 0.011 1 1108 . 130 ILE HA H 4.703 0.007 1 1109 . 130 ILE HB H 1.601 0.004 2 1110 . 130 ILE HD1 H 0.390 0.003 1 1111 . 130 ILE HG12 H 0.942 0.005 2 1112 . 130 ILE HG13 H 1.134 0.006 2 1113 . 130 ILE HG2 H 0.715 0.001 1 1114 . 130 ILE H H 7.609 0.006 1 1115 . 130 ILE N N 114.840 0.040 1 1116 . 131 THR CA C 60.991 0.076 1 1117 . 131 THR CB C 69.097 0.062 1 1118 . 131 THR CG2 C 22.611 0.033 1 1119 . 131 THR HA H 5.515 0.003 1 1120 . 131 THR HB H 3.818 0.003 2 1121 . 131 THR HG2 H 0.829 0.004 1 1122 . 131 THR H H 8.646 0.006 1 1123 . 131 THR N N 121.598 0.075 1 1124 . 132 VAL CA C 56.886 0.031 1 1125 . 132 VAL CB C 35.954 0.120 1 1126 . 132 VAL CG1 C 21.169 0.026 2 1127 . 132 VAL CG2 C 16.888 0.003 2 1128 . 132 VAL HA H 5.312 0.009 1 1129 . 132 VAL HB H 1.659 0.003 2 1130 . 132 VAL HG1 H 0.556 0.003 2 1131 . 132 VAL HG2 H -0.506 0.004 2 1132 . 132 VAL H H 8.623 0.009 1 1133 . 132 VAL N N 116.577 0.083 1 1134 . 133 TYR CA C 56.737 0.057 1 1135 . 133 TYR CB C 40.278 0.044 1 1136 . 133 TYR CD1 C 132.604 0.039 3 1137 . 133 TYR CE1 C 117.404 0.001 3 1138 . 133 TYR HA H 4.974 0.008 1 1139 . 133 TYR HB2 H 2.526 0.010 2 1140 . 133 TYR HB3 H 2.347 0.008 2 1141 . 133 TYR HD1 H 6.606 0.007 3 1142 . 133 TYR HE1 H 6.689 0.008 3 1143 . 133 TYR H H 9.130 0.006 1 1144 . 133 TYR N N 118.931 0.039 1 1145 . 134 SER CA C 56.111 0.069 1 1146 . 134 SER CB C 65.248 0.077 1 1147 . 134 SER HA H 6.122 0.006 1 1148 . 134 SER HB2 H 3.139 0.002 2 1149 . 134 SER HB3 H 2.920 0.005 2 1150 . 134 SER H H 9.208 0.006 1 1151 . 134 SER N N 116.177 0.086 1 1152 . 135 THR CA C 61.240 0.059 1 1153 . 135 THR CB C 71.232 0.064 1 1154 . 135 THR CG2 C 19.764 0.020 1 1155 . 135 THR HA H 5.139 0.008 1 1156 . 135 THR HB H 4.167 0.003 2 1157 . 135 THR HG2 H 1.357 0.004 1 1158 . 135 THR H H 8.507 0.008 1 1159 . 135 THR N N 120.275 0.072 1 1160 . 136 GLN CA C 54.257 0.049 1 1161 . 136 GLN CB C 33.791 0.103 1 1162 . 136 GLN HA H 5.954 0.006 1 1163 . 136 GLN HB2 H 2.202 0.007 2 1164 . 136 GLN H H 8.612 0.011 1 1165 . 136 GLN N N 126.220 0.102 1 1166 . 137 PHE CA C 56.205 0.072 1 1167 . 137 PHE CB C 40.437 0.097 1 1168 . 137 PHE CE1 C 129.120 0.005 4 1169 . 137 PHE CZ C 128.663 0.023 4 1170 . 137 PHE HA H 5.027 0.005 1 1171 . 137 PHE HB2 H 2.922 0.004 2 1172 . 137 PHE HB3 H 2.858 0.002 2 1173 . 137 PHE HE1 H 6.976 0.008 4 1174 . 137 PHE H H 9.088 0.005 1 1175 . 137 PHE HZ H 6.691 0.009 4 1176 . 137 PHE N N 121.819 0.099 1 1177 . 138 GLY CA C 44.075 0.074 1 1178 . 138 GLY HA3 H 4.734 0.000 2 1179 . 138 GLY HA2 H 3.822 0.006 2 1180 . 138 GLY H H 8.750 0.006 1 1181 . 138 GLY N N 109.583 0.079 1 1182 . 139 GLY CA C 44.337 0.078 1 1183 . 139 GLY HA3 H 3.884 0.004 2 1184 . 139 GLY HA2 H 4.184 0.004 2 1185 . 139 GLY H H 7.716 0.007 1 1186 . 139 GLY N N 104.595 0.047 1 1187 . 140 TYR CA C 57.791 0.064 1 1188 . 140 TYR CB C 37.402 0.023 1 1189 . 140 TYR CD1 C 132.735 0.020 3 1190 . 140 TYR CE1 C 118.084 0.015 3 1191 . 140 TYR HA H 4.564 0.009 1 1192 . 140 TYR HB2 H 3.099 0.006 2 1193 . 140 TYR HB3 H 2.742 0.002 2 1194 . 140 TYR HD1 H 7.070 0.002 3 1195 . 140 TYR HE1 H 6.829 0.003 3 1196 . 140 TYR H H 8.706 0.006 1 1197 . 140 TYR N N 121.317 0.077 1 1198 . 141 ALA CA C 52.407 0.088 1 1199 . 141 ALA CB C 19.515 0.036 1 1200 . 141 ALA HA H 4.486 0.005 1 1201 . 141 ALA HB H 0.969 0.003 1 1202 . 141 ALA H H 8.491 0.014 1 1203 . 141 ALA N N 129.386 0.062 1 1204 . 142 LYS CA C 54.166 0.083 1 1205 . 142 LYS CB C 35.456 0.018 1 1206 . 142 LYS CD C 28.951 0.038 4 1207 . 142 LYS CE C 41.971 0.000 4 1208 . 142 LYS CG C 25.066 0.017 1 1209 . 142 LYS HA H 4.971 0.009 1 1210 . 142 LYS HB2 H 2.361 0.002 2 1211 . 142 LYS HB3 H 1.834 0.005 2 1212 . 142 LYS HD2 H 1.774 0.002 4 1213 . 142 LYS HE2 H 3.034 0.003 4 1214 . 142 LYS HG2 H 1.556 0.005 2 1215 . 142 LYS H H 9.573 0.005 1 1216 . 142 LYS N N 124.149 0.083 1 1217 . 143 GLU CA C 62.108 0.066 1 1218 . 143 GLU CB C 29.968 0.048 1 1219 . 143 GLU HA H 4.132 0.006 1 1220 . 143 GLU HB2 H 2.368 0.004 2 1221 . 143 GLU HB3 H 2.181 0.006 2 1222 . 143 GLU HG2 H 2.356 0.006 2 1223 . 143 GLU H H 10.618 0.010 1 1224 . 143 GLU N N 125.264 0.063 1 1225 . 144 ALA CA C 55.272 0.058 1 1226 . 144 ALA CB C 18.858 0.033 1 1227 . 144 ALA HA H 4.147 0.012 1 1228 . 144 ALA HB H 1.443 0.005 1 1229 . 144 ALA H H 8.682 0.010 1 1230 . 144 ALA N N 115.764 0.087 1 1231 . 145 ASP CA C 57.146 0.060 1 1232 . 145 ASP CB C 42.068 0.067 1 1233 . 145 ASP HA H 4.566 0.013 1 1234 . 145 ASP HB2 H 2.771 0.014 2 1235 . 145 ASP HB3 H 2.726 0.003 2 1236 . 145 ASP H H 7.954 0.008 1 1237 . 145 ASP N N 116.357 0.095 1 1238 . 146 TYR CA C 62.684 0.040 1 1239 . 146 TYR CB C 37.907 0.043 1 1240 . 146 TYR CD1 C 133.471 0.048 3 1241 . 146 TYR CE1 C 117.604 0.037 3 1242 . 146 TYR HA H 4.368 0.003 1 1243 . 146 TYR HB2 H 3.529 0.006 2 1244 . 146 TYR HB3 H 3.227 0.009 2 1245 . 146 TYR HD1 H 7.148 0.005 3 1246 . 146 TYR HE1 H 6.757 0.007 3 1247 . 146 TYR H H 8.033 0.005 1 1248 . 146 TYR N N 121.477 0.070 1 1249 . 147 VAL CA C 66.259 0.049 1 1250 . 147 VAL CB C 32.555 0.063 1 1251 . 147 VAL CG1 C 20.626 0.022 2 1252 . 147 VAL CG2 C 22.698 0.031 2 1253 . 147 VAL HA H 3.888 0.007 1 1254 . 147 VAL HB H 2.101 0.008 2 1255 . 147 VAL HG1 H 0.972 0.003 2 1256 . 147 VAL HG2 H 1.280 0.002 2 1257 . 147 VAL H H 8.384 0.010 1 1258 . 147 VAL N N 118.506 0.053 1 1259 . 148 ALA CA C 55.441 0.116 1 1260 . 148 ALA CB C 18.158 0.054 1 1261 . 148 ALA HA H 4.108 0.019 1 1262 . 148 ALA HB H 1.363 0.005 1 1263 . 148 ALA H H 8.074 0.005 1 1264 . 148 ALA N N 121.976 0.104 1 1265 . 149 HIS CA C 60.315 0.060 1 1266 . 149 HIS CB C 28.009 0.145 1 1267 . 149 HIS CD2 C 120.507 0.023 1 1268 . 149 HIS CE1 C 136.259 0.014 1 1269 . 149 HIS HA H 4.087 0.010 1 1270 . 149 HIS HB2 H 2.657 0.010 2 1271 . 149 HIS HB3 H 2.708 0.004 2 1272 . 149 HIS HD2 H 6.865 0.004 1 1273 . 149 HIS HE1 H 8.542 0.006 1 1274 . 149 HIS H H 7.997 0.014 1 1275 . 149 HIS N N 114.458 0.110 1 1276 . 150 ALA CA C 56.244 0.052 1 1277 . 150 ALA CB C 17.102 0.020 1 1278 . 150 ALA HA H 3.793 0.008 1 1279 . 150 ALA HB H 1.089 0.004 1 1280 . 150 ALA H H 8.713 0.019 1 1281 . 150 ALA N N 125.161 0.099 1 1282 . 151 THR CA C 66.837 0.075 1 1283 . 151 THR CB C 68.601 0.126 1 1284 . 151 THR CG2 C 21.506 0.026 1 1285 . 151 THR HA H 3.742 0.007 1 1286 . 151 THR HB H 4.297 0.005 2 1287 . 151 THR HG2 H 1.191 0.001 1 1288 . 151 THR H H 8.140 0.011 1 1289 . 151 THR N N 115.259 0.179 1 1290 . 152 GLN CA C 58.982 0.067 1 1291 . 152 GLN CB C 28.828 0.052 1 1292 . 152 GLN CG C 34.264 0.016 1 1293 . 152 GLN HA H 4.047 0.004 1 1294 . 152 GLN HB2 H 2.088 0.003 2 1295 . 152 GLN HG2 H 2.391 0.002 2 1296 . 152 GLN HG3 H 2.243 0.003 2 1297 . 152 GLN H H 7.764 0.012 1 1298 . 152 GLN N N 120.520 0.062 1 1299 . 153 LEU CA C 58.010 0.060 1 1300 . 153 LEU CB C 41.103 0.026 1 1301 . 153 LEU CD1 C 23.031 0.025 2 1302 . 153 LEU CD2 C 26.662 0.033 2 1303 . 153 LEU CG C 26.813 0.023 1 1304 . 153 LEU HA H 3.974 0.006 1 1305 . 153 LEU HB2 H 1.829 0.008 2 1306 . 153 LEU HB3 H 1.414 0.006 2 1307 . 153 LEU HD1 H 0.637 0.002 2 1308 . 153 LEU HD2 H 0.726 0.003 2 1309 . 153 LEU HG H 1.194 0.005 2 1310 . 153 LEU H H 8.303 0.008 1 1311 . 153 LEU N N 123.055 0.143 1 1312 . 154 ARG CA C 61.206 0.045 1 1313 . 154 ARG CB C 30.188 0.063 1 1314 . 154 ARG CD C 43.372 0.016 1 1315 . 154 ARG CG C 28.667 0.054 1 1316 . 154 ARG HA H 3.368 0.008 1 1317 . 154 ARG HB2 H 1.928 0.003 2 1318 . 154 ARG HB3 H 1.781 0.006 2 1319 . 154 ARG HD2 H 3.245 0.005 2 1320 . 154 ARG HG2 H 1.087 0.005 2 1321 . 154 ARG HG3 H 1.769 0.007 2 1322 . 154 ARG H H 8.315 0.005 1 1323 . 154 ARG N N 118.509 0.072 1 1324 . 155 THR CA C 66.549 0.060 1 1325 . 155 THR CB C 68.805 0.079 1 1326 . 155 THR CG2 C 21.788 0.026 1 1327 . 155 THR HA H 3.945 0.007 1 1328 . 155 THR HB H 4.253 0.005 2 1329 . 155 THR HG2 H 1.235 0.005 1 1330 . 155 THR H H 8.170 0.005 1 1331 . 155 THR N N 114.887 0.081 1 1332 . 156 THR CA C 67.074 0.088 1 1333 . 156 THR CB C 68.728 0.122 1 1334 . 156 THR CG2 C 21.429 0.030 1 1335 . 156 THR HA H 3.870 0.010 1 1336 . 156 THR HB H 4.320 0.009 2 1337 . 156 THR HG2 H 1.300 0.005 1 1338 . 156 THR H H 7.930 0.007 1 1339 . 156 THR N N 120.162 0.103 1 1340 . 157 LEU CA C 55.025 0.063 1 1341 . 157 LEU CB C 41.652 0.029 1 1342 . 157 LEU CD1 C 25.691 0.015 2 1343 . 157 LEU CD2 C 20.383 0.009 2 1344 . 157 LEU CG C 25.747 0.009 1 1345 . 157 LEU HA H 3.964 0.006 1 1346 . 157 LEU HB2 H 1.475 0.005 2 1347 . 157 LEU HB3 H 1.142 0.011 2 1348 . 157 LEU HD1 H -0.226 0.002 2 1349 . 157 LEU HD2 H -0.448 0.004 2 1350 . 157 LEU HG H 1.177 0.009 2 1351 . 157 LEU H H 7.570 0.007 1 1352 . 157 LEU N N 118.085 0.080 1 1353 . 158 GLU CA C 58.589 0.044 1 1354 . 158 GLU CB C 29.426 0.056 1 1355 . 158 GLU CG C 36.372 0.028 1 1356 . 158 GLU HA H 4.136 0.009 1 1357 . 158 GLU HB2 H 2.183 0.013 2 1358 . 158 GLU HB3 H 2.093 0.007 2 1359 . 158 GLU HG2 H 2.521 0.005 2 1360 . 158 GLU HG3 H 2.357 0.008 2 1361 . 158 GLU H H 7.544 0.007 1 1362 . 158 GLU N N 123.799 0.078 1 1363 . 159 GLY CA C 45.565 0.085 1 1364 . 159 GLY HA3 H 3.863 0.012 2 1365 . 159 GLY HA2 H 4.203 0.012 2 1366 . 159 GLY H H 8.898 0.007 1 1367 . 159 GLY N N 112.037 0.153 1 1368 . 160 THR CA C 60.174 0.037 1 1369 . 160 THR CB C 69.776 0.044 1 1370 . 160 THR CG2 C 20.787 0.020 1 1371 . 160 THR HA H 5.037 0.004 1 1372 . 160 THR HB H 4.467 0.002 2 1373 . 160 THR HG2 H 1.202 0.003 1 1374 . 160 THR H H 7.795 0.005 1 1375 . 160 THR N N 112.409 0.069 1 1376 . 161 PRO CA C 63.129 0.043 1 1377 . 161 PRO CB C 31.419 0.041 1 1378 . 161 PRO CD C 51.218 0.064 1 1379 . 161 PRO CG C 27.731 0.022 1 1380 . 161 PRO HA H 4.589 0.005 1 1381 . 161 PRO HB2 H 2.368 0.003 2 1382 . 161 PRO HB3 H 2.007 0.003 2 1383 . 161 PRO HD2 H 3.919 0.003 2 1384 . 161 PRO HD3 H 3.684 0.012 2 1385 . 161 PRO HG2 H 1.942 0.004 2 1386 . 161 PRO HG3 H 2.024 0.006 2 1387 . 161 PRO N N 131.980 0.017 1 1388 . 162 ALA CA C 53.561 0.036 1 1389 . 162 ALA CB C 20.788 0.042 1 1390 . 162 ALA HA H 4.205 0.008 1 1391 . 162 ALA HB H 0.840 0.004 1 1392 . 162 ALA H H 7.568 0.005 1 1393 . 162 ALA N N 122.389 0.066 1 1394 . 163 THR CA C 59.931 0.063 1 1395 . 163 THR CB C 70.984 0.048 1 1396 . 163 THR CG2 C 21.759 0.031 1 1397 . 163 THR HA H 4.360 0.004 1 1398 . 163 THR HB H 4.056 0.004 2 1399 . 163 THR HG2 H 1.111 0.005 1 1400 . 163 THR H H 7.816 0.006 1 1401 . 163 THR N N 113.584 0.048 1 1402 . 164 TYR CA C 55.301 0.030 1 1403 . 164 TYR CB C 41.513 0.035 1 1404 . 164 TYR CD1 C 133.885 0.040 3 1405 . 164 TYR CE1 C 117.402 0.007 3 1406 . 164 TYR HA H 5.751 0.005 1 1407 . 164 TYR HB2 H 2.984 0.004 2 1408 . 164 TYR HB3 H 2.718 0.009 2 1409 . 164 TYR HD1 H 6.616 0.007 3 1410 . 164 TYR HE1 H 6.575 0.006 3 1411 . 164 TYR H H 7.668 0.011 1 1412 . 164 TYR N N 118.281 0.061 1 1413 . 165 GLN CA C 56.496 0.093 1 1414 . 165 GLN CB C 29.623 0.030 1 1415 . 165 GLN CG C 34.249 0.033 1 1416 . 165 GLN HA H 4.410 0.006 1 1417 . 165 GLN HB2 H 2.510 0.002 2 1418 . 165 GLN HB3 H 2.293 0.003 2 1419 . 165 GLN HG2 H 2.519 0.003 2 1420 . 165 GLN H H 9.169 0.006 1 1421 . 165 GLN N N 119.986 0.060 1 1422 . 166 GLY CA C 45.748 0.043 1 1423 . 166 GLY HA3 H 4.470 0.010 2 1424 . 166 GLY HA2 H 3.896 0.012 2 1425 . 166 GLY H H 9.085 0.010 1 1426 . 166 GLY N N 109.413 0.057 1 1427 . 167 ASP CA C 54.399 0.060 1 1428 . 167 ASP CB C 40.411 0.013 1 1429 . 167 ASP HA H 4.677 0.006 1 1430 . 167 ASP HB2 H 2.922 0.002 2 1431 . 167 ASP HB3 H 2.778 0.002 2 1432 . 167 ASP H H 8.980 0.004 1 1433 . 167 ASP N N 116.467 0.050 1 1434 . 168 VAL CA C 59.876 0.075 1 1435 . 168 VAL CB C 34.381 0.099 1 1436 . 168 VAL CG1 C 18.754 0.012 2 1437 . 168 VAL CG2 C 21.811 0.017 2 1438 . 168 VAL HA H 4.709 0.008 1 1439 . 168 VAL HB H 2.045 0.005 2 1440 . 168 VAL HG1 H 0.632 0.004 2 1441 . 168 VAL HG2 H 0.363 0.004 2 1442 . 168 VAL H H 7.338 0.005 1 1443 . 168 VAL N N 117.837 0.069 1 1444 . 169 TYR CA C 56.808 0.031 1 1445 . 169 TYR CB C 39.040 0.051 1 1446 . 169 TYR CD1 C 133.671 0.099 3 1447 . 169 TYR CE1 C 117.601 0.012 3 1448 . 169 TYR HA H 4.518 0.009 1 1449 . 169 TYR HB2 H 3.740 0.006 2 1450 . 169 TYR HB3 H 3.197 0.007 2 1451 . 169 TYR HD1 H 6.719 0.004 3 1452 . 169 TYR HE1 H 6.395 0.004 3 1453 . 169 TYR H H 7.988 0.009 1 1454 . 169 TYR N N 119.818 0.082 1 1455 . 170 TYR CA C 55.811 0.051 1 1456 . 170 TYR CB C 41.975 0.052 1 1457 . 170 TYR CD1 C 132.231 0.026 3 1458 . 170 TYR CE1 C 118.352 0.032 3 1459 . 170 TYR HA H 5.603 0.007 1 1460 . 170 TYR HB2 H 2.969 0.011 2 1461 . 170 TYR HB3 H 2.429 0.005 2 1462 . 170 TYR HD1 H 6.830 0.007 3 1463 . 170 TYR HE1 H 6.526 0.006 3 1464 . 170 TYR H H 9.009 0.007 1 1465 . 170 TYR N N 113.355 0.067 1 1466 . 171 CYS CA C 56.133 0.107 1 1467 . 171 CYS CB C 31.305 0.058 1 1468 . 171 CYS HA H 4.710 0.006 1 1469 . 171 CYS HB2 H 1.526 0.003 2 1470 . 171 CYS HB3 H 0.906 0.004 2 1471 . 171 CYS H H 8.681 0.009 1 1472 . 171 CYS N N 118.519 0.041 1 1473 . 172 ALA CA C 50.453 0.055 1 1474 . 172 ALA CB C 21.872 0.023 1 1475 . 172 ALA HA H 5.179 0.006 1 1476 . 172 ALA HB H 0.407 0.007 1 1477 . 172 ALA H H 8.639 0.010 1 1478 . 172 ALA N N 121.403 0.131 1 1479 . 173 GLY CA C 45.746 0.076 1 1480 . 173 GLY HA3 H 4.356 0.001 2 1481 . 173 GLY HA2 H 5.144 0.014 2 1482 . 173 GLY H H 8.555 0.007 1 1483 . 173 GLY N N 108.937 0.037 1 1484 . 174 TYR CA C 59.843 0.048 1 1485 . 174 TYR CB C 40.157 0.068 1 1486 . 174 TYR CD1 C 133.823 0.087 3 1487 . 174 TYR CE1 C 117.404 0.000 3 1488 . 174 TYR HA H 4.552 0.004 1 1489 . 174 TYR HB2 H 3.275 0.008 2 1490 . 174 TYR HB3 H 2.994 0.005 2 1491 . 174 TYR HD1 H 7.129 0.006 3 1492 . 174 TYR HE1 H 6.680 0.006 3 1493 . 175 ASP CA C 53.162 0.013 1 1494 . 175 ASP CB C 45.105 0.051 1 1495 . 175 ASP HA H 5.383 0.005 1 1496 . 175 ASP HB2 H 2.548 0.007 2 1497 . 175 ASP HB3 H 2.285 0.006 2 1498 . 175 ASP H H 7.785 0.008 1 1499 . 175 ASP N N 116.810 0.095 1 1500 . 176 PRO CA C 61.544 0.036 1 1501 . 176 PRO CB C 30.701 0.000 1 1502 . 176 PRO CD C 50.512 0.011 1 1503 . 176 PRO HA H 4.752 0.005 1 1504 . 176 PRO HD2 H 3.622 0.006 2 1505 . 176 PRO HD3 H 3.537 0.007 2 1506 . 176 PRO HG2 H 1.820 0.001 2 1507 . 176 PRO HG3 H 1.714 0.009 2 1508 . 176 PRO HB2 H 2.135 0.007 2 1509 . 177 PRO CA C 65.670 0.052 1 1510 . 177 PRO CB C 32.358 0.096 1 1511 . 177 PRO CD C 50.670 0.017 1 1512 . 177 PRO CG C 27.812 0.015 1 1513 . 177 PRO HA H 4.516 0.004 1 1514 . 177 PRO HB2 H 2.477 0.006 2 1515 . 177 PRO HB3 H 1.973 0.003 2 1516 . 177 PRO HD2 H 3.852 0.007 2 1517 . 177 PRO HD3 H 3.784 0.007 2 1518 . 177 PRO HG2 H 2.115 0.008 2 1519 . 178 MET CA C 55.607 0.070 1 1520 . 178 MET CB C 30.551 0.088 1 1521 . 178 MET CG C 32.563 0.022 1 1522 . 178 MET HA H 4.525 0.005 1 1523 . 178 MET HB2 H 2.232 0.006 2 1524 . 178 MET HB3 H 2.098 0.004 2 1525 . 178 MET HG2 H 2.485 0.001 2 1526 . 178 MET HG3 H 2.634 0.002 2 1527 . 178 MET H H 8.232 0.009 1 1528 . 178 MET N N 112.752 0.080 1 1529 . 179 LYS CA C 53.807 0.022 1 1530 . 179 LYS CB C 34.581 0.000 1 1531 . 179 LYS HA H 4.672 0.002 1 1532 . 179 LYS H H 6.972 0.011 1 1533 . 179 LYS N N 122.685 0.111 1 1534 . 180 PRO CA C 64.508 0.060 1 1535 . 180 PRO CB C 32.235 0.047 1 1536 . 180 PRO CD C 51.086 0.032 1 1537 . 180 PRO CG C 26.871 0.034 1 1538 . 180 PRO HA H 4.531 0.005 1 1539 . 180 PRO HB2 H 2.140 0.007 2 1540 . 180 PRO HB3 H 1.466 0.006 2 1541 . 180 PRO HD2 H 4.119 0.003 2 1542 . 180 PRO HD3 H 3.739 0.007 2 1543 . 180 PRO HG2 H 1.955 0.005 2 1544 . 180 PRO HG3 H 1.792 0.006 2 1545 . 181 TYR CA C 55.508 0.015 1 1546 . 181 TYR CB C 40.602 0.077 1 1547 . 181 TYR CD1 C 133.476 0.074 3 1548 . 181 TYR CE1 C 118.187 0.010 3 1549 . 181 TYR HA H 4.964 0.005 1 1550 . 181 TYR HB2 H 3.147 0.013 2 1551 . 181 TYR HB3 H 2.898 0.006 2 1552 . 181 TYR HD1 H 7.124 0.003 3 1553 . 181 TYR HE1 H 6.875 0.002 3 1554 . 181 TYR H H 7.144 0.012 1 1555 . 181 TYR N N 115.538 0.056 1 1556 . 185 ASN CA C 50.510 0.018 1 1557 . 185 ASN CB C 42.598 0.050 1 1558 . 185 ASN HA H 5.501 0.008 1 1559 . 185 ASN HB2 H 1.926 0.005 2 1560 . 185 ASN HB3 H 0.664 0.003 2 1561 . 185 ASN H H 8.461 0.006 1 1562 . 185 ASN N N 121.237 0.017 1 1563 . 186 GLU CA C 54.301 0.044 1 1564 . 186 GLU CB C 35.351 0.120 1 1565 . 186 GLU CG C 38.212 0.013 1 1566 . 186 GLU HA H 5.953 0.011 1 1567 . 186 GLU HB2 H 2.475 0.003 2 1568 . 186 GLU HB3 H 2.311 0.003 2 1569 . 186 GLU HG2 H 2.585 0.004 2 1570 . 186 GLU HG3 H 2.192 0.002 2 1571 . 186 GLU H H 8.919 0.012 1 1572 . 186 GLU N N 117.393 0.122 1 1573 . 187 VAL CA C 61.701 0.068 1 1574 . 187 VAL CB C 35.673 0.062 1 1575 . 187 VAL CG1 C 22.234 0.049 2 1576 . 187 VAL CG2 C 21.927 0.026 2 1577 . 187 VAL HA H 4.818 0.005 1 1578 . 187 VAL HB H 1.939 0.004 2 1579 . 187 VAL HG1 H 1.176 0.005 2 1580 . 187 VAL HG2 H 1.340 0.003 2 1581 . 187 VAL H H 8.135 0.005 1 1582 . 187 VAL N N 116.111 0.101 1 1583 . 188 TRP CA C 52.431 0.047 1 1584 . 188 TRP CB C 32.082 0.051 1 1585 . 188 TRP CD1 C 122.702 0.046 1 1586 . 188 TRP CE3 C 119.411 0.050 1 1587 . 188 TRP CH2 C 123.342 0.021 1 1588 . 188 TRP CZ2 C 112.574 0.031 1 1589 . 188 TRP CZ3 C 120.807 0.025 1 1590 . 188 TRP HA H 5.781 0.008 1 1591 . 188 TRP HB2 H 3.595 0.015 2 1592 . 188 TRP HB3 H 2.649 0.006 2 1593 . 188 TRP HD1 H 6.939 0.003 1 1594 . 188 TRP HE1 H 10.508 0.002 1 1595 . 188 TRP HE3 H 6.766 0.005 1 1596 . 188 TRP HH2 H 5.691 0.003 1 1597 . 188 TRP H H 9.707 0.006 1 1598 . 188 TRP HZ2 H 6.623 0.005 1 1599 . 188 TRP HZ3 H 6.164 0.004 1 1600 . 188 TRP N N 125.231 0.054 1 1601 . 189 LEU CA C 53.547 0.045 1 1602 . 189 LEU CB C 42.782 0.059 1 1603 . 189 LEU CD1 C 25.644 0.028 2 1604 . 189 LEU CD2 C 21.499 0.043 2 1605 . 189 LEU CG C 27.205 0.004 1 1606 . 189 LEU HA H 5.063 0.013 1 1607 . 189 LEU HB2 H 1.513 0.009 2 1608 . 189 LEU HB3 H 1.203 0.011 2 1609 . 189 LEU HD1 H -0.097 0.003 2 1610 . 189 LEU HD2 H 0.414 0.006 2 1611 . 189 LEU HG H 1.531 0.000 2 1612 . 189 LEU H H 8.999 0.003 1 1613 . 189 LEU N N 122.364 0.055 1 1614 . 190 VAL CA C 63.104 0.112 1 1615 . 190 VAL CB C 32.899 0.014 1 1616 . 190 VAL CG1 C 21.612 0.045 2 1617 . 190 VAL CG2 C 22.936 0.033 2 1618 . 190 VAL HA H 4.122 0.017 1 1619 . 190 VAL HB H 2.139 0.008 2 1620 . 190 VAL HG1 H 1.114 0.005 2 1621 . 190 VAL HG2 H 1.170 0.006 2 1622 . 190 VAL H H 10.181 0.007 1 1623 . 190 VAL N N 125.051 0.114 1 1624 . 191 LYS CA C 57.960 0.051 1 1625 . 191 LYS CB C 34.179 0.061 1 1626 . 191 LYS CD C 30.585 0.025 4 1627 . 191 LYS HA H 4.592 0.008 1 1628 . 191 LYS HB2 H 1.589 0.016 2 1629 . 191 LYS HB3 H 1.176 0.007 2 1630 . 191 LYS HD2 H 1.429 0.002 4 1631 . 191 LYS HD3 H 1.552 0.004 4 1632 . 191 LYS HE2 H 2.963 0.000 4 1633 . 191 LYS HE3 H 3.071 0.000 4 1634 . 191 LYS H H 8.677 0.005 1 1635 . 191 LYS N N 129.986 0.058 1 1636 . 192 ALA CA C 53.153 0.027 1 1637 . 192 ALA CB C 21.025 0.029 1 1638 . 192 ALA HA H 4.262 0.005 1 1639 . 192 ALA HB H 1.186 0.005 1 1640 . 192 ALA H H 7.879 0.007 1 1641 . 192 ALA N N 135.332 0.059 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_HNHA _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Heme-binding protein 1, p22HBP' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 22 VAL H 22 VAL HA 6.08 . . 0.70 2 3JHNHA 24 SER H 24 SER HA 5.44 . . 0.70 3 3JHNHA 25 THR H 25 THR HA 7.88 . . 0.70 4 3JHNHA 28 LYS H 28 LYS HA 6.66 . . 0.70 5 3JHNHA 29 GLU H 29 GLU HA 5.45 . . 0.70 6 3JHNHA 30 ASP H 30 ASP HA 8.18 . . 0.70 7 3JHNHA 31 VAL H 31 VAL HA 8.54 . . 0.70 8 3JHNHA 32 SER H 32 SER HA 8.74 . . 0.70 9 3JHNHA 33 TYR H 33 TYR HA 9.26 . . 0.70 10 3JHNHA 34 GLU H 34 GLU HA 8.50 . . 0.70 11 3JHNHA 35 GLU H 35 GLU HA 7.74 . . 0.70 12 3JHNHA 43 PHE H 43 PHE HA 8.54 . . 0.70 13 3JHNHA 45 THR H 45 THR HA 8.96 . . 0.70 14 3JHNHA 47 GLU H 47 GLU HA 8.52 . . 0.70 15 3JHNHA 48 VAL H 48 VAL HA 8.92 . . 0.70 16 3JHNHA 49 THR H 49 THR HA 9.32 . . 0.70 17 3JHNHA 50 ASP H 50 ASP HA 6.65 . . 0.70 18 3JHNHA 51 LYS H 51 LYS HA 7.89 . . 0.70 19 3JHNHA 56 ALA H 56 ALA HA 3.74 . . 0.70 20 3JHNHA 58 ARG H 58 ARG HA 5.23 . . 0.70 21 3JHNHA 59 GLU H 59 GLU HA 7.51 . . 0.70 22 3JHNHA 63 LYS H 63 LYS HA 5.55 . . 0.70 23 3JHNHA 64 ILE H 64 ILE HA 6.47 . . 0.70 24 3JHNHA 74 LYS H 74 LYS HA 8.34 . . 0.70 25 3JHNHA 76 VAL H 76 VAL HA 9.21 . . 0.70 26 3JHNHA 84 VAL H 84 VAL HA 7.66 . . 0.70 27 3JHNHA 91 ASN H 91 ASN HA 8.16 . . 0.70 28 3JHNHA 93 ASP H 93 ASP HA 7.69 . . 0.70 29 3JHNHA 98 LYS H 98 LYS HA 6.94 . . 0.70 30 3JHNHA 111 GLN H 111 GLN HA 3.34 . . 0.70 31 3JHNHA 116 ALA H 116 ALA HA 5.17 . . 0.70 32 3JHNHA 120 GLU H 120 GLU HA 3.85 . . 0.70 33 3JHNHA 121 SER H 121 SER HA 7.21 . . 0.70 34 3JHNHA 122 VAL H 122 VAL HA 7.60 . . 0.70 35 3JHNHA 125 GLU H 125 GLU HA 8.95 . . 0.70 36 3JHNHA 126 GLU H 126 GLU HA 7.99 . . 0.70 37 3JHNHA 128 GLU H 128 GLU HA 5.62 . . 0.70 38 3JHNHA 133 TYR H 133 TYR HA 9.31 . . 0.70 39 3JHNHA 142 LYS H 142 LYS HA 9.62 . . 0.70 40 3JHNHA 145 ASP H 145 ASP HA 5.48 . . 0.70 41 3JHNHA 148 ALA H 148 ALA HA 5.06 . . 0.70 42 3JHNHA 150 ALA H 150 ALA HA 4.38 . . 0.70 43 3JHNHA 156 THR H 156 THR HA 3.30 . . 0.70 44 3JHNHA 157 LEU H 157 LEU HA 5.85 . . 0.70 45 3JHNHA 158 GLU H 158 GLU HA 2.67 . . 0.70 46 3JHNHA 160 THR H 160 THR HA 8.63 . . 0.70 47 3JHNHA 162 ALA H 162 ALA HA 4.02 . . 0.70 48 3JHNHA 163 THR H 163 THR HA 9.38 . . 0.70 49 3JHNHA 164 TYR H 164 TYR HA 7.09 . . 0.70 50 3JHNHA 167 ASP H 167 ASP HA 7.09 . . 0.70 51 3JHNHA 168 VAL H 168 VAL HA 6.74 . . 0.70 52 3JHNHA 181 TYR H 181 TYR HA 8.24 . . 0.70 53 3JHNHA 189 LEU H 189 LEU HA 8.19 . . 0.70 stop_ save_