data_16231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Pathogen Recognition Domain from a Lepidopteran Insect, Plodia interpunctella ; _BMRB_accession_number 16231 _BMRB_flat_file_name bmr16231.str _Entry_type original _Submission_date 2009-03-29 _Accession_date 2009-03-29 _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 Dai Huaien . . 2 Hiromasa Yasuaki . . 3 Fabrick Jeffrey . . 4 VanderVelde David . . 5 Kanost Michael . . 6 Krishnamoorthi Ramaswamy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 594 "13C chemical shifts" 415 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-06 original author . stop_ _Original_release_date 2012-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a Pathogen Recognition Domain from a Lepidopteran Insect, Plodia interpunctella' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dai Huaien . . 2 Hiromasa Yasuaki . . 3 An Chunju . . 4 Fabrick Jeffrey . . 5 VanderVelde David . . 6 Kanost Michael . . 7 Krishnamoorthi Ramaswamy . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pathogen Recognition Domain from Plodia interpunctella' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pathogen Recognition Domain' $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Pathogen Recognition Domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; QYVVPSAKLEAIYPRGLRVS IPDDGFSLFAFHGKLNEEMD GLEAGHWARDITKPKEGRWT FRDRNAKLKLGDKIYFWTYV IKDGLGYRQDNGEWTVTEFV NEDGTPADTSLEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 GLN 2 7 TYR 3 8 VAL 4 9 VAL 5 10 PRO 6 11 SER 7 12 ALA 8 13 LYS 9 14 LEU 10 15 GLU 11 16 ALA 12 17 ILE 13 18 TYR 14 19 PRO 15 20 ARG 16 21 GLY 17 22 LEU 18 23 ARG 19 24 VAL 20 25 SER 21 26 ILE 22 27 PRO 23 28 ASP 24 29 ASP 25 30 GLY 26 31 PHE 27 32 SER 28 33 LEU 29 34 PHE 30 35 ALA 31 36 PHE 32 37 HIS 33 38 GLY 34 39 LYS 35 40 LEU 36 41 ASN 37 42 GLU 38 43 GLU 39 44 MET 40 45 ASP 41 46 GLY 42 47 LEU 43 48 GLU 44 49 ALA 45 50 GLY 46 51 HIS 47 52 TRP 48 53 ALA 49 54 ARG 50 55 ASP 51 56 ILE 52 57 THR 53 58 LYS 54 59 PRO 55 60 LYS 56 61 GLU 57 62 GLY 58 63 ARG 59 64 TRP 60 65 THR 61 66 PHE 62 67 ARG 63 68 ASP 64 69 ARG 65 70 ASN 66 71 ALA 67 72 LYS 68 73 LEU 69 74 LYS 70 75 LEU 71 76 GLY 72 77 ASP 73 78 LYS 74 79 ILE 75 80 TYR 76 81 PHE 77 82 TRP 78 83 THR 79 84 TYR 80 85 VAL 81 86 ILE 82 87 LYS 83 88 ASP 84 89 GLY 85 90 LEU 86 91 GLY 87 92 TYR 88 93 ARG 89 94 GLN 90 95 ASP 91 96 ASN 92 97 GLY 93 98 GLU 94 99 TRP 95 100 THR 96 101 VAL 97 102 THR 98 103 GLU 99 104 PHE 100 105 VAL 101 106 ASN 102 107 GLU 103 108 ASP 104 109 GLY 105 110 THR 106 111 PRO 107 112 ALA 108 113 ASP 109 114 THR 110 115 SER 111 116 LEU 112 117 GLU 113 118 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KHA "Solution Structure Of A Pathogen Recognition Domain From A Lepidopteran Insect, Plodia Interpunctella" 100.00 130 100.00 100.00 7.41e-77 PDB 3AQY "Crystal Structure Of Plodia Interpunctella Beta-grp/gnbp3 N-terminal Domain" 92.92 106 97.14 98.10 1.57e-68 PDB 3AQZ "Crystal Structure Of Plodia Interpunctella Beta-grp/gnbp3 N-terminal Domain With Laminarihexaoses" 92.92 106 97.14 98.10 1.57e-68 GB AAM95970 "beta-1,3-glucan recognition protein [Plodia interpunctella]" 100.00 488 98.23 99.12 9.35e-72 SP Q8MU95 "RecName: Full=Beta-1,3-glucan-binding protein; Short=BGBP; AltName: Full=Beta-1,3-glucan recognition protein; Short=BetaGRP; Fl" 100.00 488 98.23 99.12 9.35e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_2 'Indianmeal moth' 58824 Eukaryota Metazoa Plodia interpunctella 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 $entity_2 'recombinant technology' . Escherichia coli . pPROEX-HTb stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1.5-2.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Pathogen Recognition Domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 1 GLN HA H 4.455 0.005 1 2 6 1 GLN HB2 H 2.120 0.006 2 3 6 1 GLN HB3 H 2.120 0.006 2 4 6 1 GLN HG2 H 2.418 0.026 2 5 6 1 GLN HG3 H 2.418 0.026 2 6 6 1 GLN C C 175.068 0.010 1 7 6 1 GLN CA C 55.894 0.057 1 8 6 1 GLN CB C 29.831 0.236 1 9 6 1 GLN CG C 33.777 0.010 1 10 7 2 TYR H H 8.034 0.003 1 11 7 2 TYR HA H 4.123 0.006 1 12 7 2 TYR HB2 H 1.796 0.018 2 13 7 2 TYR HB3 H 2.632 0.005 2 14 7 2 TYR HD1 H 6.396 0.014 3 15 7 2 TYR HD2 H 6.396 0.014 3 16 7 2 TYR HE1 H 6.536 0.018 3 17 7 2 TYR HE2 H 6.536 0.018 3 18 7 2 TYR C C 173.318 0.008 1 19 7 2 TYR CA C 59.456 0.086 1 20 7 2 TYR CB C 38.787 0.073 1 21 7 2 TYR N N 124.383 0.125 1 22 8 3 VAL H H 6.995 0.007 1 23 8 3 VAL HA H 3.829 0.009 1 24 8 3 VAL HB H 1.593 0.004 1 25 8 3 VAL HG1 H 0.774 0.001 2 26 8 3 VAL HG2 H 0.774 0.001 2 27 8 3 VAL C C 174.014 0.010 1 28 8 3 VAL CA C 60.851 0.136 1 29 8 3 VAL CB C 33.172 0.112 1 30 8 3 VAL CG1 C 20.844 0.057 2 31 8 3 VAL CG2 C 20.844 0.057 2 32 8 3 VAL N N 127.390 0.102 1 33 9 4 VAL H H 8.067 0.003 1 34 9 4 VAL HA H 4.522 0.002 1 35 9 4 VAL HB H 1.767 0.009 1 36 9 4 VAL HG1 H 0.959 0.007 2 37 9 4 VAL HG2 H 0.834 0.006 2 38 9 4 VAL CB C 32.687 0.037 1 39 9 4 VAL CG1 C 21.244 0.085 2 40 9 4 VAL CG2 C 23.587 0.057 2 41 9 4 VAL N N 126.277 0.108 1 42 10 5 PRO HA H 4.327 0.007 1 43 10 5 PRO HB2 H 2.402 0.005 1 44 10 5 PRO HB3 H 1.830 0.004 1 45 10 5 PRO HD2 H 3.884 0.004 2 46 10 5 PRO HD3 H 3.592 0.003 2 47 10 5 PRO HG2 H 2.239 0.008 2 48 10 5 PRO HG3 H 2.239 0.008 2 49 10 5 PRO C C 175.074 0.003 1 50 10 5 PRO CA C 62.826 0.100 1 51 10 5 PRO CB C 32.293 0.065 1 52 10 5 PRO CD C 50.550 0.310 1 53 10 5 PRO CG C 27.574 0.073 1 54 11 6 SER H H 8.123 0.004 1 55 11 6 SER HA H 4.174 0.002 1 56 11 6 SER HB2 H 3.792 0.004 2 57 11 6 SER HB3 H 4.043 0.011 2 58 11 6 SER C C 174.662 0.010 1 59 11 6 SER CA C 58.729 0.080 1 60 11 6 SER CB C 63.467 0.040 1 61 11 6 SER N N 115.867 0.127 1 62 12 7 ALA H H 8.823 0.003 1 63 12 7 ALA HA H 4.200 0.008 1 64 12 7 ALA HB H 1.162 0.004 1 65 12 7 ALA C C 176.680 0.010 1 66 12 7 ALA CA C 52.856 0.114 1 67 12 7 ALA CB C 18.275 0.134 1 68 12 7 ALA N N 127.434 0.057 1 69 13 8 LYS H H 8.959 0.003 1 70 13 8 LYS HA H 4.391 0.008 1 71 13 8 LYS HB2 H 1.628 0.007 2 72 13 8 LYS HB3 H 1.662 0.001 2 73 13 8 LYS C C 175.079 0.010 1 74 13 8 LYS CA C 54.944 0.123 1 75 13 8 LYS CB C 33.511 0.185 1 76 13 8 LYS CD C 29.447 0.010 1 77 13 8 LYS CE C 41.852 0.010 1 78 13 8 LYS CG C 25.269 0.010 1 79 13 8 LYS N N 123.228 0.145 1 80 14 9 LEU H H 8.315 0.005 1 81 14 9 LEU HA H 4.495 0.008 1 82 14 9 LEU HB2 H -0.833 0.008 1 83 14 9 LEU HB3 H -1.182 0.013 1 84 14 9 LEU HD1 H 0.020 0.016 1 85 14 9 LEU HD2 H -0.108 0.010 1 86 14 9 LEU HG H 0.646 0.006 1 87 14 9 LEU C C 174.127 0.010 1 88 14 9 LEU CA C 56.384 0.054 1 89 14 9 LEU CB C 39.021 0.154 1 90 14 9 LEU CD1 C 25.396 0.041 1 91 14 9 LEU CD2 C 26.527 0.090 1 92 14 9 LEU CG C 30.325 0.100 1 93 14 9 LEU N N 132.849 0.137 1 94 15 10 GLU H H 8.411 0.006 1 95 15 10 GLU HA H 4.379 0.008 1 96 15 10 GLU HB2 H 1.639 0.010 2 97 15 10 GLU HB3 H 1.710 0.010 2 98 15 10 GLU C C 173.193 0.010 1 99 15 10 GLU CA C 54.925 0.139 1 100 15 10 GLU CB C 35.969 0.082 1 101 15 10 GLU N N 117.118 0.065 1 102 16 11 ALA H H 9.500 0.006 1 103 16 11 ALA HA H 4.815 0.010 1 104 16 11 ALA HB H 1.409 0.003 1 105 16 11 ALA C C 174.798 0.005 1 106 16 11 ALA CA C 50.493 0.076 1 107 16 11 ALA CB C 20.036 0.041 1 108 16 11 ALA N N 127.968 0.090 1 109 17 12 ILE H H 7.725 0.004 1 110 17 12 ILE HA H 4.621 0.005 1 111 17 12 ILE HB H 1.573 0.008 1 112 17 12 ILE HD1 H 0.344 0.006 1 113 17 12 ILE HG12 H 1.065 0.020 1 114 17 12 ILE HG13 H 1.065 0.020 1 115 17 12 ILE HG2 H 0.778 0.007 1 116 17 12 ILE C C 175.229 0.010 1 117 17 12 ILE CA C 58.392 0.095 1 118 17 12 ILE CB C 36.821 0.085 1 119 17 12 ILE CD1 C 10.613 0.110 1 120 17 12 ILE CG1 C 27.261 0.010 1 121 17 12 ILE CG2 C 17.744 0.130 1 122 17 12 ILE N N 124.641 0.065 1 123 18 13 TYR H H 8.855 0.004 1 124 18 13 TYR HA H 4.597 0.006 1 125 18 13 TYR HB2 H 2.541 0.013 2 126 18 13 TYR HB3 H 2.614 0.004 2 127 18 13 TYR HD1 H 6.705 0.002 3 128 18 13 TYR HD2 H 6.705 0.002 3 129 18 13 TYR CA C 54.292 0.100 1 130 18 13 TYR CB C 41.131 0.047 1 131 18 13 TYR N N 126.868 0.119 1 132 19 14 PRO HA H 3.315 0.004 1 133 19 14 PRO HB2 H 1.315 0.009 2 134 19 14 PRO HB3 H 1.697 0.006 2 135 19 14 PRO HD2 H 3.200 0.007 2 136 19 14 PRO HD3 H 3.599 0.004 2 137 19 14 PRO HG2 H 1.642 0.008 2 138 19 14 PRO HG3 H 1.642 0.008 2 139 19 14 PRO C C 175.439 0.010 1 140 19 14 PRO CA C 63.775 0.071 1 141 19 14 PRO CB C 33.854 0.175 1 142 19 14 PRO CD C 49.703 0.077 1 143 19 14 PRO CG C 24.355 0.087 1 144 20 15 ARG H H 7.113 0.004 1 145 20 15 ARG HA H 4.814 0.009 1 146 20 15 ARG HB2 H 1.551 0.001 2 147 20 15 ARG HB3 H 1.715 0.008 2 148 20 15 ARG HD2 H 3.165 0.005 2 149 20 15 ARG HD3 H 3.165 0.005 2 150 20 15 ARG HG2 H 1.396 0.003 2 151 20 15 ARG HG3 H 1.476 0.002 2 152 20 15 ARG CA C 55.528 0.067 1 153 20 15 ARG CB C 33.643 0.108 1 154 20 15 ARG CD C 43.544 0.010 1 155 20 15 ARG CG C 26.176 0.148 1 156 20 15 ARG N N 119.212 0.131 1 157 21 16 GLY H H 8.542 0.007 1 158 21 16 GLY HA2 H 4.470 0.014 1 159 21 16 GLY HA3 H 4.034 0.008 1 160 21 16 GLY C C 172.725 0.009 1 161 21 16 GLY CA C 44.654 0.068 1 162 21 16 GLY N N 107.747 0.151 1 163 22 17 LEU H H 8.306 0.003 1 164 22 17 LEU HA H 5.113 0.009 1 165 22 17 LEU HB2 H 1.229 0.006 1 166 22 17 LEU HB3 H 1.113 0.005 1 167 22 17 LEU HD1 H 0.387 0.011 1 168 22 17 LEU HD2 H -0.428 0.009 1 169 22 17 LEU HG H 0.722 0.011 1 170 22 17 LEU C C 174.516 0.010 1 171 22 17 LEU CA C 53.380 0.125 1 172 22 17 LEU CB C 46.453 0.081 1 173 22 17 LEU CD1 C 21.938 0.030 1 174 22 17 LEU CD2 C 24.699 0.057 1 175 22 17 LEU CG C 27.697 0.127 1 176 22 17 LEU N N 121.971 0.071 1 177 23 18 ARG H H 8.903 0.007 1 178 23 18 ARG HA H 4.997 0.013 1 179 23 18 ARG HB2 H 1.715 0.010 2 180 23 18 ARG HB3 H 1.715 0.010 2 181 23 18 ARG C C 172.507 0.011 1 182 23 18 ARG CA C 55.022 0.068 1 183 23 18 ARG CB C 35.399 0.043 1 184 23 18 ARG CD C 44.150 0.010 1 185 23 18 ARG CG C 25.896 0.010 1 186 23 18 ARG N N 130.606 0.148 1 187 24 19 VAL H H 8.983 0.008 1 188 24 19 VAL HA H 4.827 0.007 1 189 24 19 VAL HB H 1.195 0.006 1 190 24 19 VAL HG1 H 0.287 0.008 1 191 24 19 VAL HG2 H -0.382 0.007 1 192 24 19 VAL C C 174.434 0.010 1 193 24 19 VAL CA C 60.309 0.112 1 194 24 19 VAL CB C 35.078 0.128 1 195 24 19 VAL CG1 C 20.272 0.119 1 196 24 19 VAL CG2 C 18.782 0.060 1 197 24 19 VAL N N 125.641 0.088 1 198 25 20 SER H H 8.921 0.006 1 199 25 20 SER HA H 5.872 0.007 1 200 25 20 SER HB2 H 3.823 0.010 1 201 25 20 SER HB3 H 3.600 0.010 1 202 25 20 SER C C 172.862 0.010 1 203 25 20 SER CA C 56.996 0.072 1 204 25 20 SER CB C 69.091 0.092 1 205 25 20 SER N N 118.386 0.127 1 206 26 21 ILE H H 7.966 0.004 1 207 26 21 ILE HA H 4.770 0.004 1 208 26 21 ILE HB H 1.616 0.006 1 209 26 21 ILE HD1 H 0.399 0.004 1 210 26 21 ILE HG12 H 1.217 0.007 1 211 26 21 ILE HG13 H -0.257 0.006 1 212 26 21 ILE HG2 H 0.673 0.006 1 213 26 21 ILE CA C 58.127 0.035 1 214 26 21 ILE CB C 41.558 0.160 1 215 26 21 ILE CD1 C 16.698 0.091 1 216 26 21 ILE CG1 C 24.022 0.113 1 217 26 21 ILE CG2 C 18.956 0.094 1 218 26 21 ILE N N 109.563 0.058 1 219 27 22 PRO HA H 4.723 0.004 1 220 27 22 PRO HB2 H 1.398 0.010 2 221 27 22 PRO HB3 H 1.398 0.010 2 222 27 22 PRO HD2 H 3.724 0.006 2 223 27 22 PRO HD3 H 3.601 0.015 2 224 27 22 PRO HG2 H 2.200 0.010 2 225 27 22 PRO HG3 H 2.200 0.010 2 226 27 22 PRO C C 175.389 0.010 1 227 27 22 PRO CA C 61.999 0.157 1 228 27 22 PRO CB C 31.625 0.074 1 229 27 22 PRO CD C 50.392 0.067 1 230 27 22 PRO CG C 26.531 0.010 1 231 28 23 ASP H H 8.197 0.003 1 232 28 23 ASP HA H 4.630 0.007 1 233 28 23 ASP HB2 H 2.263 0.013 2 234 28 23 ASP HB3 H 2.521 0.005 2 235 28 23 ASP CA C 55.383 0.106 1 236 28 23 ASP CB C 41.786 0.180 1 237 28 23 ASP N N 114.288 0.169 1 238 29 24 ASP H H 5.360 0.008 1 239 29 24 ASP HA H 4.618 0.007 1 240 29 24 ASP HB2 H 2.103 0.014 2 241 29 24 ASP HB3 H 2.381 0.012 2 242 29 24 ASP C C 173.613 0.010 1 243 29 24 ASP CA C 52.729 0.122 1 244 29 24 ASP CB C 39.930 0.075 1 245 30 25 GLY H H 7.817 0.003 1 246 30 25 GLY HA2 H 3.754 0.005 1 247 30 25 GLY HA3 H 3.849 0.016 1 248 30 25 GLY C C 176.275 0.003 1 249 30 25 GLY CA C 46.518 0.147 1 250 30 25 GLY N N 105.789 0.075 1 251 31 26 PHE H H 8.363 0.005 1 252 31 26 PHE HA H 5.465 0.006 1 253 31 26 PHE HB2 H 2.628 0.011 1 254 31 26 PHE HB3 H 3.022 0.006 1 255 31 26 PHE HD1 H 6.793 0.003 3 256 31 26 PHE HD2 H 6.793 0.003 3 257 31 26 PHE HE1 H 7.565 0.013 3 258 31 26 PHE HE2 H 7.565 0.013 3 259 31 26 PHE C C 176.529 0.010 1 260 31 26 PHE CA C 55.187 0.068 1 261 31 26 PHE CB C 39.078 0.133 1 262 31 26 PHE N N 118.957 0.083 1 263 32 27 SER H H 8.960 0.004 1 264 32 27 SER HA H 5.041 0.004 1 265 32 27 SER HB2 H 3.912 0.007 2 266 32 27 SER HB3 H 3.912 0.007 2 267 32 27 SER C C 172.910 0.010 1 268 32 27 SER CA C 58.218 0.057 1 269 32 27 SER CB C 64.661 0.049 1 270 32 27 SER N N 108.686 0.066 1 271 33 28 LEU H H 6.796 0.004 1 272 33 28 LEU HA H 4.279 0.004 1 273 33 28 LEU HB2 H 1.084 0.006 1 274 33 28 LEU HB3 H 1.833 0.004 1 275 33 28 LEU HD1 H 0.941 0.003 1 276 33 28 LEU HD2 H 0.832 0.008 1 277 33 28 LEU HG H 1.509 0.016 1 278 33 28 LEU C C 172.917 0.010 1 279 33 28 LEU CA C 56.221 0.101 1 280 33 28 LEU CB C 45.835 0.059 1 281 33 28 LEU CD1 C 24.704 0.171 1 282 33 28 LEU CD2 C 26.043 0.106 1 283 33 28 LEU CG C 27.468 0.216 1 284 33 28 LEU N N 123.139 0.074 1 285 34 29 PHE H H 7.917 0.006 1 286 34 29 PHE HA H 5.327 0.007 1 287 34 29 PHE HB2 H 2.716 0.009 1 288 34 29 PHE HB3 H 2.425 0.006 1 289 34 29 PHE HD1 H 6.982 0.007 3 290 34 29 PHE HD2 H 6.982 0.007 3 291 34 29 PHE HE1 H 6.970 0.007 3 292 34 29 PHE HE2 H 6.970 0.007 3 293 34 29 PHE HZ H 6.718 0.010 1 294 34 29 PHE C C 171.518 0.006 1 295 34 29 PHE CA C 55.317 0.042 1 296 34 29 PHE CB C 43.507 0.097 1 297 34 29 PHE N N 123.033 0.156 1 298 35 30 ALA H H 9.484 0.003 1 299 35 30 ALA HA H 5.107 0.007 1 300 35 30 ALA HB H 1.225 0.006 1 301 35 30 ALA C C 174.531 0.010 1 302 35 30 ALA CA C 50.003 0.091 1 303 35 30 ALA CB C 23.121 0.104 1 304 35 30 ALA N N 130.864 0.045 1 305 36 31 PHE H H 7.243 0.005 1 306 36 31 PHE HA H 4.167 0.010 1 307 36 31 PHE HB2 H 1.681 0.008 1 308 36 31 PHE HB3 H 2.162 0.009 1 309 36 31 PHE HD1 H 6.684 0.013 3 310 36 31 PHE HD2 H 6.684 0.013 3 311 36 31 PHE HE1 H 6.439 0.020 3 312 36 31 PHE HE2 H 6.439 0.020 3 313 36 31 PHE C C 171.513 0.003 1 314 36 31 PHE CA C 55.687 0.100 1 315 36 31 PHE CB C 42.334 0.083 1 316 36 31 PHE N N 117.139 0.099 1 317 37 32 HIS H H 6.681 0.005 1 318 37 32 HIS HA H 4.865 0.010 1 319 37 32 HIS HB2 H 2.095 0.018 1 320 37 32 HIS HB3 H 1.117 0.009 1 321 37 32 HIS C C 173.226 0.010 1 322 37 32 HIS CA C 52.936 0.121 1 323 37 32 HIS CB C 28.327 0.156 1 324 37 32 HIS N N 122.772 0.070 1 325 38 33 GLY H H 9.009 0.007 1 326 38 33 GLY HA2 H 3.481 0.010 1 327 38 33 GLY HA3 H 5.494 0.009 1 328 38 33 GLY C C 172.809 0.009 1 329 38 33 GLY CA C 44.961 0.104 1 330 38 33 GLY N N 103.788 0.063 1 331 39 34 LYS H H 9.902 0.008 1 332 39 34 LYS HA H 4.499 0.007 1 333 39 34 LYS HB2 H 1.730 0.012 2 334 39 34 LYS HB3 H 1.951 0.014 2 335 39 34 LYS C C 173.882 0.010 1 336 39 34 LYS CA C 56.083 0.194 1 337 39 34 LYS CB C 38.420 0.107 1 338 39 34 LYS CD C 30.019 0.010 1 339 39 34 LYS CG C 26.764 0.010 1 340 39 34 LYS N N 122.616 0.047 1 341 40 35 LEU H H 9.736 0.010 1 342 40 35 LEU HA H 5.157 0.004 1 343 40 35 LEU HB2 H 2.079 0.008 2 344 40 35 LEU HB3 H 1.631 0.007 2 345 40 35 LEU HD1 H 1.135 0.004 1 346 40 35 LEU HD2 H 1.058 0.007 1 347 40 35 LEU HG H 1.651 0.002 1 348 40 35 LEU C C 176.641 0.010 1 349 40 35 LEU CA C 54.303 0.122 1 350 40 35 LEU CB C 43.508 0.076 1 351 40 35 LEU CD1 C 23.775 0.084 1 352 40 35 LEU CD2 C 26.245 0.146 1 353 40 35 LEU CG C 27.253 0.010 1 354 40 35 LEU N N 126.614 0.092 1 355 41 36 ASN H H 10.387 0.004 1 356 41 36 ASN HA H 4.723 0.006 1 357 41 36 ASN HB2 H 3.081 0.006 2 358 41 36 ASN HB3 H 3.293 0.006 2 359 41 36 ASN HD21 H 7.549 0.005 2 360 41 36 ASN C C 172.937 0.008 1 361 41 36 ASN CA C 55.868 0.086 1 362 41 36 ASN CB C 37.328 0.115 1 363 41 36 ASN N N 120.854 0.139 1 364 42 37 GLU H H 6.985 0.006 1 365 42 37 GLU HA H 4.357 0.004 1 366 42 37 GLU HB2 H 2.017 0.004 2 367 42 37 GLU HB3 H 1.690 0.005 2 368 42 37 GLU HG2 H 2.166 0.007 2 369 42 37 GLU HG3 H 2.371 0.002 2 370 42 37 GLU C C 172.495 0.009 1 371 42 37 GLU CA C 55.886 0.087 1 372 42 37 GLU CB C 33.555 0.053 1 373 42 37 GLU CG C 36.902 0.051 1 374 42 37 GLU N N 116.098 0.056 1 375 43 38 GLU H H 8.173 0.003 1 376 43 38 GLU HA H 2.909 0.006 1 377 43 38 GLU HB2 H 1.465 0.003 2 378 43 38 GLU HB3 H 1.465 0.003 2 379 43 38 GLU HG2 H 1.735 0.002 1 380 43 38 GLU HG3 H 1.604 0.004 1 381 43 38 GLU C C 178.148 0.006 1 382 43 38 GLU CA C 56.993 0.106 1 383 43 38 GLU CB C 29.949 0.053 1 384 43 38 GLU CG C 36.582 0.068 1 385 43 38 GLU N N 121.095 0.079 1 386 44 39 MET H H 8.448 0.004 1 387 44 39 MET HA H 4.216 0.004 1 388 44 39 MET HB2 H 2.227 0.012 2 389 44 39 MET HB3 H 2.227 0.012 2 390 44 39 MET HE H 1.987 0.005 1 391 44 39 MET HG2 H 2.434 0.009 2 392 44 39 MET HG3 H 2.785 0.005 2 393 44 39 MET C C 175.521 0.010 1 394 44 39 MET CA C 55.348 0.042 1 395 44 39 MET CB C 33.760 0.156 1 396 44 39 MET CE C 18.772 0.068 1 397 44 39 MET CG C 33.486 0.205 1 398 44 39 MET N N 120.852 0.149 1 399 45 40 ASP H H 9.772 0.006 1 400 45 40 ASP HA H 4.696 0.015 1 401 45 40 ASP HB2 H 2.339 0.011 1 402 45 40 ASP HB3 H 2.679 0.010 1 403 45 40 ASP C C 175.250 0.013 1 404 45 40 ASP CA C 52.122 0.073 1 405 45 40 ASP CB C 40.023 0.080 1 406 45 40 ASP N N 126.565 0.143 1 407 46 41 GLY H H 7.962 0.005 1 408 46 41 GLY HA2 H 3.745 0.016 2 409 46 41 GLY HA3 H 3.489 0.014 2 410 46 41 GLY C C 174.923 0.010 1 411 46 41 GLY CA C 44.916 0.076 1 412 46 41 GLY N N 108.690 0.057 1 413 47 42 LEU H H 8.168 0.003 1 414 47 42 LEU HA H 3.675 0.008 1 415 47 42 LEU HB2 H 1.122 0.005 1 416 47 42 LEU HB3 H 0.258 0.009 1 417 47 42 LEU HD1 H 0.171 0.003 1 418 47 42 LEU HD2 H -0.632 0.006 1 419 47 42 LEU HG H 0.902 0.009 1 420 47 42 LEU C C 177.046 0.010 1 421 47 42 LEU CA C 52.421 0.155 1 422 47 42 LEU CB C 38.046 0.055 1 423 47 42 LEU CD1 C 24.699 0.046 1 424 47 42 LEU CD2 C 20.061 0.028 1 425 47 42 LEU N N 125.554 0.046 1 426 48 43 GLU H H 7.412 0.005 1 427 48 43 GLU HA H 4.235 0.007 1 428 48 43 GLU HB2 H 2.128 0.010 2 429 48 43 GLU HB3 H 2.128 0.010 2 430 48 43 GLU HG2 H 2.117 0.006 2 431 48 43 GLU HG3 H 2.117 0.006 2 432 48 43 GLU C C 176.364 0.010 1 433 48 43 GLU CA C 55.895 0.081 1 434 48 43 GLU CB C 31.286 0.179 1 435 48 43 GLU CG C 37.037 0.025 1 436 48 43 GLU N N 120.439 0.120 1 437 49 44 ALA H H 8.586 0.003 1 438 49 44 ALA HA H 3.995 0.012 1 439 49 44 ALA HB H 1.480 0.007 1 440 49 44 ALA C C 179.717 0.009 1 441 49 44 ALA CA C 55.547 0.117 1 442 49 44 ALA CB C 18.809 0.103 1 443 49 44 ALA N N 121.821 0.101 1 444 50 45 GLY H H 8.174 0.004 1 445 50 45 GLY HA2 H 4.380 0.007 1 446 50 45 GLY HA3 H 3.087 0.005 1 447 50 45 GLY C C 173.450 0.013 1 448 50 45 GLY CA C 43.564 0.070 1 449 50 45 GLY N N 96.699 0.117 1 450 51 46 HIS H H 7.604 0.007 1 451 51 46 HIS HA H 4.450 0.006 1 452 51 46 HIS HB2 H 2.606 0.007 2 453 51 46 HIS HB3 H 2.723 0.004 2 454 51 46 HIS C C 177.308 0.010 1 455 51 46 HIS CA C 57.132 0.271 1 456 51 46 HIS CB C 31.782 0.073 1 457 51 46 HIS N N 118.548 0.057 1 458 52 47 TRP H H 8.218 0.005 1 459 52 47 TRP HA H 4.773 0.004 1 460 52 47 TRP HB2 H 2.927 0.007 2 461 52 47 TRP HB3 H 2.927 0.007 2 462 52 47 TRP HE1 H 11.820 0.010 1 463 52 47 TRP HE3 H 7.232 0.013 1 464 52 47 TRP HH2 H 7.130 0.014 1 465 52 47 TRP HZ2 H 6.949 0.004 4 466 52 47 TRP HZ3 H 6.959 0.008 4 467 52 47 TRP C C 173.823 0.008 1 468 52 47 TRP CA C 58.294 0.055 1 469 52 47 TRP CB C 30.342 0.128 1 470 52 47 TRP N N 116.743 0.063 1 471 53 48 ALA H H 8.233 0.004 1 472 53 48 ALA HA H 4.785 0.009 1 473 53 48 ALA HB H 1.172 0.005 1 474 53 48 ALA C C 176.218 0.009 1 475 53 48 ALA CA C 51.265 0.315 1 476 53 48 ALA CB C 20.006 0.053 1 477 53 48 ALA N N 123.984 0.068 1 478 54 49 ARG H H 7.691 0.009 1 479 54 49 ARG HA H 4.436 0.003 1 480 54 49 ARG HB2 H 1.637 0.001 2 481 54 49 ARG HB3 H 1.872 0.008 2 482 54 49 ARG HD2 H 3.472 0.003 2 483 54 49 ARG HD3 H 3.472 0.003 2 484 54 49 ARG HG2 H 1.857 0.012 2 485 54 49 ARG HG3 H 1.790 0.010 2 486 54 49 ARG C C 173.336 0.010 1 487 54 49 ARG CA C 55.571 0.050 1 488 54 49 ARG CB C 34.800 0.133 1 489 54 49 ARG CD C 42.992 0.010 1 490 54 49 ARG CG C 27.194 0.125 1 491 54 49 ARG N N 122.392 0.046 1 492 55 50 ASP H H 8.403 0.003 1 493 55 50 ASP HA H 4.874 0.006 1 494 55 50 ASP HB2 H 2.302 0.012 1 495 55 50 ASP HB3 H 2.655 0.008 1 496 55 50 ASP C C 174.806 0.010 1 497 55 50 ASP CA C 53.587 0.095 1 498 55 50 ASP CB C 41.262 0.133 1 499 55 50 ASP N N 124.551 0.156 1 500 56 51 ILE H H 10.041 0.008 1 501 56 51 ILE HA H 4.684 0.006 1 502 56 51 ILE HB H 2.961 0.008 1 503 56 51 ILE HD1 H 1.109 0.002 1 504 56 51 ILE HG12 H 1.859 0.008 1 505 56 51 ILE HG13 H 1.859 0.008 1 506 56 51 ILE HG2 H 1.512 0.007 1 507 56 51 ILE C C 176.512 0.006 1 508 56 51 ILE CA C 59.595 0.145 1 509 56 51 ILE CB C 37.026 0.145 1 510 56 51 ILE CD1 C 11.563 0.074 1 511 56 51 ILE CG1 C 27.444 0.088 1 512 56 51 ILE CG2 C 19.109 0.101 1 513 56 51 ILE N N 127.664 0.060 1 514 57 52 THR H H 8.658 0.004 1 515 57 52 THR HA H 4.881 0.008 1 516 57 52 THR HB H 4.700 0.015 1 517 57 52 THR HG2 H 1.307 0.006 1 518 57 52 THR C C 175.016 0.009 1 519 57 52 THR CA C 62.846 0.079 1 520 57 52 THR CB C 69.852 0.105 1 521 57 52 THR CG2 C 22.165 0.092 1 522 57 52 THR N N 111.831 0.155 1 523 58 53 LYS H H 7.440 0.003 1 524 58 53 LYS HA H 4.636 0.009 1 525 58 53 LYS HB2 H 1.638 0.002 2 526 58 53 LYS HB3 H 1.720 0.001 2 527 58 53 LYS CA C 53.479 0.079 1 528 58 53 LYS CB C 35.131 0.048 1 529 58 53 LYS N N 120.768 0.109 1 530 59 54 PRO HA H 3.820 0.004 1 531 59 54 PRO HB2 H -0.249 0.006 1 532 59 54 PRO HB3 H 1.024 0.007 1 533 59 54 PRO HD2 H 3.287 0.005 1 534 59 54 PRO HD3 H 2.717 0.004 1 535 59 54 PRO HG2 H 1.449 0.010 2 536 59 54 PRO HG3 H 1.449 0.010 2 537 59 54 PRO CA C 61.332 0.225 1 538 59 54 PRO CB C 30.626 0.061 1 539 59 54 PRO CD C 49.711 0.076 1 540 59 54 PRO CG C 24.606 0.141 1 541 60 55 LYS H H 8.626 0.003 1 542 60 55 LYS HA H 4.286 0.005 1 543 60 55 LYS HB2 H 1.648 0.001 2 544 60 55 LYS HB3 H 1.701 0.005 2 545 60 55 LYS CA C 56.410 0.110 1 546 60 55 LYS CB C 35.357 0.043 1 547 60 55 LYS N N 117.564 0.126 1 548 61 56 GLU H H 9.436 0.009 1 549 61 56 GLU HA H 3.800 0.008 1 550 61 56 GLU HB2 H 1.945 0.010 2 551 61 56 GLU HB3 H 1.945 0.010 2 552 61 56 GLU HG2 H 2.164 0.014 2 553 61 56 GLU HG3 H 2.164 0.014 2 554 61 56 GLU C C 176.247 0.010 1 555 61 56 GLU CA C 57.031 0.076 1 556 61 56 GLU CB C 27.021 0.024 1 557 61 56 GLU CG C 36.795 0.148 1 558 61 56 GLU N N 123.986 0.090 1 559 62 57 GLY H H 8.828 0.007 1 560 62 57 GLY HA2 H 3.622 0.005 2 561 62 57 GLY HA3 H 4.091 0.010 2 562 62 57 GLY C C 174.381 0.010 1 563 62 57 GLY CA C 45.527 0.061 1 564 62 57 GLY N N 100.933 0.066 1 565 63 58 ARG H H 7.683 0.007 1 566 63 58 ARG HA H 5.098 0.011 1 567 63 58 ARG HB2 H 1.672 0.012 2 568 63 58 ARG HB3 H 1.410 0.011 2 569 63 58 ARG C C 173.643 0.010 1 570 63 58 ARG CA C 54.973 0.072 1 571 63 58 ARG CB C 34.880 0.126 1 572 63 58 ARG CD C 42.951 0.010 1 573 63 58 ARG CG C 27.820 0.010 1 574 63 58 ARG N N 117.783 0.043 1 575 64 59 TRP H H 8.964 0.007 1 576 64 59 TRP HA H 4.506 0.008 1 577 64 59 TRP HB2 H 2.918 0.011 1 578 64 59 TRP HB3 H 2.557 0.012 1 579 64 59 TRP HD1 H 6.792 0.003 1 580 64 59 TRP HE1 H 11.634 0.015 1 581 64 59 TRP HE3 H 7.337 0.010 1 582 64 59 TRP HH2 H 6.815 0.001 1 583 64 59 TRP HZ2 H 7.359 0.012 1 584 64 59 TRP HZ3 H 6.902 0.015 1 585 64 59 TRP C C 175.458 0.010 1 586 64 59 TRP CA C 56.085 0.140 1 587 64 59 TRP CB C 29.662 0.145 1 588 64 59 TRP N N 123.260 0.149 1 589 65 60 THR H H 8.434 0.006 1 590 65 60 THR HA H 4.995 0.005 1 591 65 60 THR HB H 3.717 0.008 1 592 65 60 THR HG2 H 0.938 0.005 1 593 65 60 THR C C 172.878 0.015 1 594 65 60 THR CA C 62.106 0.077 1 595 65 60 THR CB C 70.939 0.104 1 596 65 60 THR CG2 C 22.331 0.036 1 597 65 60 THR N N 116.703 0.062 1 598 66 61 PHE H H 9.801 0.004 1 599 66 61 PHE HA H 4.770 0.005 1 600 66 61 PHE HB2 H 2.586 0.011 1 601 66 61 PHE HB3 H 2.863 0.014 1 602 66 61 PHE HD1 H 6.629 0.014 3 603 66 61 PHE HD2 H 6.629 0.014 3 604 66 61 PHE HE1 H 6.801 0.008 3 605 66 61 PHE HE2 H 6.801 0.008 3 606 66 61 PHE C C 172.863 0.010 1 607 66 61 PHE CA C 56.053 0.114 1 608 66 61 PHE CB C 41.387 0.178 1 609 66 61 PHE N N 128.279 0.103 1 610 67 62 ARG H H 7.734 0.008 1 611 67 62 ARG HA H 4.613 0.007 1 612 67 62 ARG HD2 H 2.905 0.010 2 613 67 62 ARG HD3 H 3.056 0.010 2 614 67 62 ARG HG2 H 1.404 0.018 2 615 67 62 ARG HG3 H 1.162 0.004 2 616 67 62 ARG C C 174.287 0.010 1 617 67 62 ARG CA C 54.231 0.224 1 618 67 62 ARG CB C 33.975 0.075 1 619 67 62 ARG CD C 43.248 0.010 1 620 67 62 ARG CG C 28.237 0.188 1 621 67 62 ARG N N 125.454 0.064 1 622 68 63 ASP H H 7.892 0.005 1 623 68 63 ASP HA H 4.766 0.006 1 624 68 63 ASP HB2 H 2.622 0.009 2 625 68 63 ASP HB3 H 2.622 0.009 2 626 68 63 ASP CA C 53.158 0.112 1 627 68 63 ASP CB C 42.524 0.076 1 628 68 63 ASP N N 118.650 0.168 1 629 69 64 ARG HA H 4.211 0.004 1 630 69 64 ARG HB2 H 1.886 0.004 2 631 69 64 ARG HB3 H 1.886 0.004 2 632 69 64 ARG HD2 H 3.127 0.003 2 633 69 64 ARG HD3 H 3.127 0.003 2 634 69 64 ARG HG2 H 1.587 0.003 2 635 69 64 ARG HG3 H 1.587 0.003 2 636 69 64 ARG C C 175.485 0.022 1 637 69 64 ARG CA C 58.123 0.075 1 638 69 64 ARG CB C 30.040 0.146 1 639 69 64 ARG CD C 43.299 0.099 1 640 69 64 ARG CG C 28.346 0.096 1 641 70 65 ASN H H 8.297 0.004 1 642 70 65 ASN HA H 4.773 0.007 1 643 70 65 ASN HB2 H 2.862 0.020 2 644 70 65 ASN HB3 H 2.787 0.010 2 645 70 65 ASN HD21 H 7.852 0.002 1 646 70 65 ASN HD22 H 6.966 0.004 1 647 70 65 ASN C C 175.759 0.010 1 648 70 65 ASN CA C 53.053 0.047 1 649 70 65 ASN CB C 40.470 0.062 1 650 70 65 ASN N N 111.988 0.142 1 651 70 65 ASN ND2 N 112.973 0.286 1 652 71 66 ALA H H 6.930 0.005 1 653 71 66 ALA HA H 4.253 0.008 1 654 71 66 ALA HB H 1.491 0.005 1 655 71 66 ALA C C 175.241 0.010 1 656 71 66 ALA CA C 53.662 0.116 1 657 71 66 ALA CB C 19.290 0.077 1 658 71 66 ALA N N 122.717 0.049 1 659 72 67 LYS H H 8.596 0.003 1 660 72 67 LYS HA H 4.793 0.002 1 661 72 67 LYS HB2 H 1.632 0.010 2 662 72 67 LYS HB3 H 1.982 0.005 2 663 72 67 LYS C C 175.353 0.010 1 664 72 67 LYS CA C 55.416 0.064 1 665 72 67 LYS CB C 32.465 0.134 1 666 72 67 LYS CD C 29.335 0.010 1 667 72 67 LYS CE C 42.261 0.010 1 668 72 67 LYS CG C 24.862 0.010 1 669 72 67 LYS N N 126.382 0.094 1 670 73 68 LEU H H 8.834 0.004 1 671 73 68 LEU HA H 4.923 0.007 1 672 73 68 LEU HB2 H 2.096 0.006 2 673 73 68 LEU HB3 H 1.591 0.013 2 674 73 68 LEU HD1 H 1.114 0.004 1 675 73 68 LEU HD2 H 1.164 0.003 1 676 73 68 LEU HG H 1.141 0.012 1 677 73 68 LEU C C 175.083 0.010 1 678 73 68 LEU CA C 53.789 0.061 1 679 73 68 LEU CB C 44.260 0.166 1 680 73 68 LEU CD1 C 26.572 0.081 1 681 73 68 LEU CD2 C 24.173 0.071 1 682 73 68 LEU CG C 27.623 0.010 1 683 73 68 LEU N N 128.033 0.140 1 684 74 69 LYS H H 9.140 0.004 1 685 74 69 LYS HA H 4.926 0.005 1 686 74 69 LYS HB2 H 1.790 0.005 2 687 74 69 LYS HB3 H 1.790 0.005 2 688 74 69 LYS HG2 H 1.344 0.010 2 689 74 69 LYS HG3 H 1.344 0.010 2 690 74 69 LYS C C 175.787 0.010 1 691 74 69 LYS CA C 53.909 0.081 1 692 74 69 LYS CB C 35.916 0.043 1 693 74 69 LYS N N 119.250 0.110 1 694 75 70 LEU H H 8.592 0.002 1 695 75 70 LEU HA H 3.626 0.005 1 696 75 70 LEU HB2 H 1.353 0.003 2 697 75 70 LEU HB3 H 1.680 0.006 2 698 75 70 LEU HD1 H 0.911 0.004 2 699 75 70 LEU HD2 H 0.505 0.003 2 700 75 70 LEU HG H 1.782 0.003 1 701 75 70 LEU C C 178.715 0.005 1 702 75 70 LEU CA C 56.689 0.065 1 703 75 70 LEU CB C 41.278 0.132 1 704 75 70 LEU CD1 C 25.324 0.070 2 705 75 70 LEU CD2 C 23.208 0.054 2 706 75 70 LEU CG C 26.892 0.110 1 707 75 70 LEU N N 119.569 0.062 1 708 76 71 GLY H H 8.930 0.004 1 709 76 71 GLY HA2 H 3.290 0.007 2 710 76 71 GLY HA3 H 4.327 0.004 2 711 76 71 GLY C C 174.789 0.010 1 712 76 71 GLY CA C 44.880 0.103 1 713 76 71 GLY N N 110.606 0.105 1 714 77 72 ASP H H 8.104 0.005 1 715 77 72 ASP HA H 4.859 0.006 1 716 77 72 ASP HB2 H 2.509 0.006 1 717 77 72 ASP HB3 H 2.986 0.013 1 718 77 72 ASP C C 174.552 0.010 1 719 77 72 ASP CA C 55.952 0.084 1 720 77 72 ASP CB C 42.265 0.067 1 721 77 72 ASP N N 121.518 0.031 1 722 78 73 LYS H H 8.572 0.004 1 723 78 73 LYS HA H 5.307 0.008 1 724 78 73 LYS HB2 H 1.305 0.008 1 725 78 73 LYS HB3 H 1.618 0.004 1 726 78 73 LYS C C 175.297 0.010 1 727 78 73 LYS CA C 54.428 0.045 1 728 78 73 LYS CB C 36.509 0.056 1 729 78 73 LYS N N 117.687 0.071 1 730 79 74 ILE H H 9.352 0.010 1 731 79 74 ILE HA H 5.371 0.005 1 732 79 74 ILE HB H 2.143 0.004 1 733 79 74 ILE HD1 H 0.982 0.004 1 734 79 74 ILE HG12 H 1.905 0.006 1 735 79 74 ILE HG13 H 1.501 0.006 1 736 79 74 ILE HG2 H 1.137 0.004 1 737 79 74 ILE C C 174.825 0.010 1 738 79 74 ILE CA C 60.004 0.066 1 739 79 74 ILE CB C 40.534 0.057 1 740 79 74 ILE CD1 C 14.873 0.117 1 741 79 74 ILE CG1 C 28.951 0.146 1 742 79 74 ILE CG2 C 17.565 0.080 1 743 79 74 ILE N N 121.836 0.043 1 744 80 75 TYR H H 8.968 0.007 1 745 80 75 TYR HA H 5.402 0.004 1 746 80 75 TYR HB2 H 3.308 0.008 1 747 80 75 TYR HB3 H 3.055 0.011 1 748 80 75 TYR HD1 H 7.167 0.004 3 749 80 75 TYR HD2 H 7.167 0.004 3 750 80 75 TYR HE1 H 6.652 0.007 3 751 80 75 TYR HE2 H 6.652 0.007 3 752 80 75 TYR C C 176.272 0.010 1 753 80 75 TYR CA C 56.753 0.111 1 754 80 75 TYR CB C 39.808 0.078 1 755 80 75 TYR N N 128.716 0.122 1 756 81 76 PHE H H 8.780 0.005 1 757 81 76 PHE HA H 6.062 0.009 1 758 81 76 PHE HB2 H 2.766 0.013 1 759 81 76 PHE HB3 H 3.043 0.015 1 760 81 76 PHE HD1 H 6.951 0.013 3 761 81 76 PHE HD2 H 6.951 0.013 3 762 81 76 PHE HE1 H 7.207 0.013 3 763 81 76 PHE HE2 H 7.207 0.013 3 764 81 76 PHE C C 173.462 0.010 1 765 81 76 PHE CA C 56.665 0.083 1 766 81 76 PHE CB C 45.076 0.195 1 767 81 76 PHE N N 118.636 0.070 1 768 82 77 TRP H H 9.288 0.008 1 769 82 77 TRP HA H 5.264 0.007 1 770 82 77 TRP HB2 H 3.745 0.009 2 771 82 77 TRP HB3 H 3.449 0.010 2 772 82 77 TRP HD1 H 7.002 0.010 4 773 82 77 TRP HE1 H 10.334 0.010 1 774 82 77 TRP HZ2 H 6.182 0.009 4 775 82 77 TRP HZ3 H 6.585 0.004 4 776 82 77 TRP C C 174.321 0.010 1 777 82 77 TRP CA C 56.251 0.071 1 778 82 77 TRP CB C 31.716 0.057 1 779 82 77 TRP N N 117.068 0.040 1 780 82 77 TRP NE1 N 130.130 0.032 1 781 83 78 THR H H 9.017 0.008 1 782 83 78 THR HA H 5.309 0.006 1 783 83 78 THR HB H 4.540 0.009 1 784 83 78 THR HG1 H 5.580 0.013 1 785 83 78 THR HG2 H 1.506 0.004 1 786 83 78 THR C C 173.021 0.010 1 787 83 78 THR CA C 58.487 0.115 1 788 83 78 THR CB C 71.805 0.069 1 789 83 78 THR CG2 C 22.321 0.098 1 790 83 78 THR N N 107.308 0.046 1 791 84 79 TYR H H 8.528 0.006 1 792 84 79 TYR HA H 5.772 0.014 1 793 84 79 TYR HB2 H 3.191 0.023 1 794 84 79 TYR HB3 H 2.832 0.004 1 795 84 79 TYR HD1 H 6.966 0.003 3 796 84 79 TYR HD2 H 6.966 0.003 3 797 84 79 TYR HE1 H 6.591 0.005 3 798 84 79 TYR HE2 H 6.591 0.005 3 799 84 79 TYR C C 173.891 0.010 1 800 84 79 TYR CA C 55.711 0.093 1 801 84 79 TYR CB C 43.830 0.183 1 802 84 79 TYR N N 119.113 0.125 1 803 85 80 VAL H H 8.633 0.005 1 804 85 80 VAL HA H 4.762 0.011 1 805 85 80 VAL HB H 1.181 0.003 1 806 85 80 VAL HG1 H 0.489 0.005 1 807 85 80 VAL HG2 H 0.103 0.006 1 808 85 80 VAL C C 174.128 0.007 1 809 85 80 VAL CA C 58.050 0.082 1 810 85 80 VAL CB C 35.993 0.145 1 811 85 80 VAL CG1 C 20.412 0.122 1 812 85 80 VAL CG2 C 21.467 0.080 1 813 85 80 VAL N N 119.047 0.069 1 814 86 81 ILE H H 6.708 0.004 1 815 86 81 ILE HA H 4.707 0.009 1 816 86 81 ILE HB H 1.449 0.008 1 817 86 81 ILE HD1 H 0.777 0.006 1 818 86 81 ILE HG12 H 0.591 0.006 1 819 86 81 ILE HG13 H 1.277 0.011 1 820 86 81 ILE HG2 H 0.604 0.004 1 821 86 81 ILE C C 175.275 0.010 1 822 86 81 ILE CA C 59.457 0.149 1 823 86 81 ILE CB C 38.501 0.147 1 824 86 81 ILE CD1 C 13.153 0.097 1 825 86 81 ILE CG1 C 27.241 0.182 1 826 86 81 ILE CG2 C 17.182 0.105 1 827 86 81 ILE N N 117.042 0.127 1 828 87 82 LYS H H 9.427 0.008 1 829 87 82 LYS HA H 4.782 0.010 1 830 87 82 LYS HB2 H 1.888 0.009 1 831 87 82 LYS HB3 H 1.430 0.009 1 832 87 82 LYS HD2 H 1.157 0.003 2 833 87 82 LYS HD3 H 0.752 0.001 2 834 87 82 LYS C C 175.461 0.010 1 835 87 82 LYS CA C 55.350 0.260 1 836 87 82 LYS CB C 36.274 0.122 1 837 87 82 LYS CD C 28.775 0.063 1 838 87 82 LYS CE C 42.279 0.010 1 839 87 82 LYS CG C 25.002 0.010 1 840 87 82 LYS N N 129.587 0.085 1 841 88 83 ASP H H 9.926 0.005 1 842 88 83 ASP HA H 4.282 0.003 1 843 88 83 ASP HB2 H 2.929 0.015 1 844 88 83 ASP HB3 H 2.712 0.005 1 845 88 83 ASP C C 175.699 0.010 1 846 88 83 ASP CA C 55.628 0.086 1 847 88 83 ASP CB C 39.672 0.250 1 848 88 83 ASP N N 131.152 0.156 1 849 89 84 GLY H H 8.153 0.004 1 850 89 84 GLY HA2 H 4.126 0.005 1 851 89 84 GLY HA3 H 3.437 0.009 1 852 89 84 GLY C C 173.176 0.006 1 853 89 84 GLY CA C 45.319 0.032 1 854 89 84 GLY N N 98.898 0.090 1 855 90 85 LEU H H 7.620 0.003 1 856 90 85 LEU HA H 4.567 0.005 1 857 90 85 LEU HB2 H 1.749 0.005 1 858 90 85 LEU HB3 H 1.197 0.008 1 859 90 85 LEU HD1 H 0.966 0.008 1 860 90 85 LEU HD2 H 0.865 0.006 1 861 90 85 LEU HG H 1.535 0.010 1 862 90 85 LEU C C 174.287 0.010 1 863 90 85 LEU CA C 53.481 0.049 1 864 90 85 LEU CB C 44.170 0.081 1 865 90 85 LEU CD1 C 25.285 0.120 1 866 90 85 LEU CD2 C 23.360 0.055 1 867 90 85 LEU CG C 27.141 0.114 1 868 90 85 LEU N N 122.773 0.053 1 869 91 86 GLY H H 8.114 0.006 1 870 91 86 GLY HA2 H 3.340 0.005 1 871 91 86 GLY HA3 H 4.746 0.010 1 872 91 86 GLY C C 173.264 0.003 1 873 91 86 GLY CA C 44.500 0.127 1 874 91 86 GLY N N 105.142 0.111 1 875 92 87 TYR H H 8.715 0.010 1 876 92 87 TYR HA H 4.755 0.007 1 877 92 87 TYR HB2 H 2.299 0.013 1 878 92 87 TYR HB3 H 3.113 0.008 1 879 92 87 TYR HD1 H 7.013 0.014 3 880 92 87 TYR HD2 H 7.013 0.014 3 881 92 87 TYR HE1 H 6.785 0.005 3 882 92 87 TYR HE2 H 6.785 0.005 3 883 92 87 TYR C C 173.631 0.010 1 884 92 87 TYR CA C 57.009 0.067 1 885 92 87 TYR CB C 43.387 0.084 1 886 92 87 TYR N N 121.728 0.054 1 887 93 88 ARG H H 8.755 0.006 1 888 93 88 ARG HA H 5.857 0.009 1 889 93 88 ARG HB2 H 2.048 0.013 1 890 93 88 ARG HB3 H 1.696 0.008 1 891 93 88 ARG HD2 H 3.136 0.003 2 892 93 88 ARG HD3 H 2.853 0.006 2 893 93 88 ARG C C 178.571 0.012 1 894 93 88 ARG CA C 54.874 0.095 1 895 93 88 ARG CB C 35.218 0.116 1 896 93 88 ARG CD C 43.464 0.039 1 897 93 88 ARG CG C 27.322 0.010 1 898 93 88 ARG N N 115.798 0.072 1 899 94 89 GLN H H 7.897 0.007 1 900 94 89 GLN HA H 4.620 0.007 1 901 94 89 GLN HB2 H 2.760 0.014 2 902 94 89 GLN HB3 H 2.760 0.014 2 903 94 89 GLN HE21 H 7.689 0.001 2 904 94 89 GLN HE22 H 7.554 0.013 2 905 94 89 GLN HG2 H 2.052 0.006 2 906 94 89 GLN HG3 H 2.613 0.005 2 907 94 89 GLN C C 174.598 0.010 1 908 94 89 GLN CA C 56.593 0.109 1 909 94 89 GLN CB C 27.938 0.136 1 910 94 89 GLN CG C 33.056 0.132 1 911 94 89 GLN N N 122.932 0.131 1 912 94 89 GLN NE2 N 107.011 0.017 1 913 95 90 ASP H H 8.499 0.004 1 914 95 90 ASP HA H 5.220 0.012 1 915 95 90 ASP HB2 H 2.548 0.045 1 916 95 90 ASP HB3 H 2.406 0.007 1 917 95 90 ASP C C 176.907 0.010 1 918 95 90 ASP CA C 53.465 0.046 1 919 95 90 ASP CB C 44.135 0.044 1 920 95 90 ASP N N 124.149 0.094 1 921 96 91 ASN HA H 4.535 0.003 1 922 96 91 ASN HB2 H 2.807 0.015 2 923 96 91 ASN HB3 H 2.974 0.014 2 924 96 91 ASN HD21 H 7.698 0.003 2 925 96 91 ASN HD22 H 6.944 0.009 2 926 96 91 ASN C C 174.963 0.010 1 927 96 91 ASN CA C 54.435 0.047 1 928 96 91 ASN CB C 37.108 0.084 1 929 96 91 ASN N N 111.794 0.052 1 930 96 91 ASN ND2 N 112.279 0.202 1 931 97 92 GLY H H 8.065 0.005 1 932 97 92 GLY HA2 H 1.357 0.008 1 933 97 92 GLY HA3 H 3.509 0.011 1 934 97 92 GLY C C 175.018 0.010 1 935 97 92 GLY CA C 45.224 0.086 1 936 97 92 GLY N N 104.531 0.042 1 937 98 93 GLU H H 8.425 0.004 1 938 98 93 GLU HA H 5.164 0.004 1 939 98 93 GLU HB2 H 1.945 0.005 2 940 98 93 GLU HB3 H 1.945 0.005 2 941 98 93 GLU HG2 H 2.025 0.011 2 942 98 93 GLU HG3 H 2.025 0.011 2 943 98 93 GLU C C 174.557 0.042 1 944 98 93 GLU CA C 56.170 0.073 1 945 98 93 GLU CB C 33.366 0.157 1 946 98 93 GLU CG C 36.250 0.141 1 947 98 93 GLU N N 127.341 0.054 1 948 99 94 TRP H H 9.132 0.004 1 949 99 94 TRP HA H 5.028 0.006 1 950 99 94 TRP HB2 H 3.072 0.011 1 951 99 94 TRP HB3 H 3.442 0.007 1 952 99 94 TRP HD1 H 7.514 0.008 1 953 99 94 TRP HE1 H 9.865 0.009 1 954 99 94 TRP HH2 H 6.766 0.012 1 955 99 94 TRP HZ2 H 7.319 0.015 1 956 99 94 TRP HZ3 H 6.514 0.002 1 957 99 94 TRP C C 173.552 0.010 1 958 99 94 TRP CA C 57.506 0.052 1 959 99 94 TRP CB C 32.975 0.073 1 960 99 94 TRP N N 129.593 0.128 1 961 99 94 TRP NE1 N 130.780 0.026 1 962 100 95 THR H H 7.423 0.007 1 963 100 95 THR HA H 4.791 0.003 1 964 100 95 THR HB H 3.511 0.002 1 965 100 95 THR HG2 H 0.825 0.009 1 966 100 95 THR C C 172.298 0.009 1 967 100 95 THR CA C 60.576 0.035 1 968 100 95 THR CB C 70.410 0.057 1 969 100 95 THR CG2 C 20.822 0.198 1 970 100 95 THR N N 122.587 0.064 1 971 101 96 VAL H H 8.503 0.005 1 972 101 96 VAL HA H 2.828 0.006 1 973 101 96 VAL HB H 2.025 0.017 1 974 101 96 VAL HG1 H 0.125 0.006 1 975 101 96 VAL HG2 H 0.584 0.010 1 976 101 96 VAL C C 176.594 0.010 1 977 101 96 VAL CA C 63.027 0.050 1 978 101 96 VAL CB C 30.694 0.021 1 979 101 96 VAL CG1 C 21.279 0.032 1 980 101 96 VAL CG2 C 22.373 0.069 1 981 101 96 VAL N N 125.112 0.156 1 982 102 97 THR H H 8.804 0.004 1 983 102 97 THR HA H 4.296 0.004 1 984 102 97 THR HG2 H 0.933 0.010 1 985 102 97 THR C C 173.685 0.003 1 986 102 97 THR CA C 61.872 0.177 1 987 102 97 THR CB C 70.173 0.051 1 988 102 97 THR N N 120.476 0.093 1 989 103 98 GLU H H 7.763 0.007 1 990 103 98 GLU HA H 4.427 0.008 1 991 103 98 GLU HB2 H 1.984 0.011 2 992 103 98 GLU HB3 H 1.984 0.011 2 993 103 98 GLU HG2 H 1.944 0.004 2 994 103 98 GLU HG3 H 2.178 0.015 2 995 103 98 GLU C C 172.862 0.010 1 996 103 98 GLU CA C 55.243 0.027 1 997 103 98 GLU CB C 31.207 0.106 1 998 103 98 GLU CG C 34.010 0.174 1 999 103 98 GLU N N 118.408 0.053 1 1000 104 99 PHE H H 8.775 0.006 1 1001 104 99 PHE HA H 5.414 0.006 1 1002 104 99 PHE HB2 H 2.685 0.010 1 1003 104 99 PHE HB3 H 2.971 0.004 1 1004 104 99 PHE HD1 H 7.066 0.018 3 1005 104 99 PHE HD2 H 7.066 0.018 3 1006 104 99 PHE HE1 H 7.260 0.013 3 1007 104 99 PHE HE2 H 7.260 0.013 3 1008 104 99 PHE HZ H 7.124 0.003 1 1009 104 99 PHE C C 176.308 0.010 1 1010 104 99 PHE CA C 56.602 0.051 1 1011 104 99 PHE CB C 42.894 0.085 1 1012 104 99 PHE N N 117.961 0.158 1 1013 105 100 VAL H H 9.176 0.006 1 1014 105 100 VAL HA H 5.053 0.013 1 1015 105 100 VAL HB H 2.012 0.009 1 1016 105 100 VAL HG1 H 0.792 0.007 1 1017 105 100 VAL HG2 H 0.824 0.004 1 1018 105 100 VAL C C 175.677 0.010 1 1019 105 100 VAL CA C 58.929 0.038 1 1020 105 100 VAL CB C 35.567 0.107 1 1021 105 100 VAL CG1 C 21.549 0.034 1 1022 105 100 VAL CG2 C 18.354 0.062 1 1023 105 100 VAL N N 112.559 0.050 1 1024 106 101 ASN H H 9.113 0.005 1 1025 106 101 ASN HA H 5.034 0.015 1 1026 106 101 ASN HB2 H 2.774 0.009 2 1027 106 101 ASN HB3 H 3.024 0.009 2 1028 106 101 ASN HD21 H 7.409 0.009 2 1029 106 101 ASN HD22 H 6.566 0.008 2 1030 106 101 ASN C C 176.883 0.010 1 1031 106 101 ASN CA C 52.833 0.059 1 1032 106 101 ASN CB C 40.192 0.061 1 1033 106 101 ASN N N 115.945 0.076 1 1034 106 101 ASN ND2 N 115.870 0.021 1 1035 107 102 GLU H H 9.088 0.006 1 1036 107 102 GLU HA H 3.905 0.004 1 1037 107 102 GLU HB2 H 2.116 0.007 2 1038 107 102 GLU HB3 H 1.971 0.006 2 1039 107 102 GLU C C 178.327 0.004 1 1040 107 102 GLU CA C 59.810 0.055 1 1041 107 102 GLU CB C 28.943 0.201 1 1042 107 102 GLU N N 120.609 0.068 1 1043 108 103 ASP H H 7.989 0.009 1 1044 108 103 ASP HA H 4.415 0.004 1 1045 108 103 ASP HB2 H 2.621 0.007 2 1046 108 103 ASP HB3 H 3.068 0.007 2 1047 108 103 ASP C C 177.269 0.010 1 1048 108 103 ASP CA C 53.983 0.073 1 1049 108 103 ASP CB C 39.864 0.063 1 1050 108 103 ASP N N 114.417 0.050 1 1051 109 104 GLY H H 8.443 0.004 1 1052 109 104 GLY HA2 H 3.352 0.005 2 1053 109 104 GLY HA3 H 4.332 0.010 2 1054 109 104 GLY C C 174.494 0.010 1 1055 109 104 GLY CA C 44.930 0.170 1 1056 109 104 GLY N N 105.087 0.066 1 1057 110 105 THR H H 8.133 0.003 1 1058 110 105 THR HA H 4.521 0.003 1 1059 110 105 THR HB H 4.340 0.002 1 1060 110 105 THR HG2 H 1.220 0.002 1 1061 110 105 THR CA C 60.507 0.026 1 1062 110 105 THR CB C 69.057 0.173 1 1063 110 105 THR CG2 C 22.123 0.028 1 1064 110 105 THR N N 112.459 0.057 1 1065 111 106 PRO HA H 4.398 0.006 1 1066 111 106 PRO HD2 H 3.890 0.002 2 1067 111 106 PRO HD3 H 3.595 0.002 2 1068 111 106 PRO C C 176.630 0.004 1 1069 111 106 PRO CA C 64.311 0.063 1 1070 111 106 PRO CB C 32.094 0.036 1 1071 111 106 PRO CG C 28.021 0.010 1 1072 112 107 ALA H H 8.284 0.004 1 1073 112 107 ALA HA H 4.300 0.004 1 1074 112 107 ALA HB H 0.871 0.009 1 1075 112 107 ALA C C 176.910 0.010 1 1076 112 107 ALA CA C 51.517 0.164 1 1077 112 107 ALA CB C 19.469 0.060 1 1078 112 107 ALA N N 125.149 0.118 1 1079 113 108 ASP H H 8.509 0.003 1 1080 113 108 ASP HA H 4.646 0.009 1 1081 113 108 ASP HB2 H 2.764 0.006 2 1082 113 108 ASP HB3 H 2.534 0.007 2 1083 113 108 ASP C C 176.722 0.010 1 1084 113 108 ASP CA C 53.437 0.024 1 1085 113 108 ASP CB C 40.721 0.110 1 1086 113 108 ASP N N 121.045 0.044 1 1087 114 109 THR H H 8.140 0.005 1 1088 114 109 THR HA H 3.935 0.006 1 1089 114 109 THR HB H 4.245 0.008 1 1090 114 109 THR HG2 H 0.769 0.005 1 1091 114 109 THR C C 174.976 0.004 1 1092 114 109 THR CA C 61.712 0.140 1 1093 114 109 THR CB C 68.638 0.063 1 1094 114 109 THR CG2 C 21.203 0.014 1 1095 114 109 THR N N 113.563 0.059 1 1096 115 110 SER H H 8.323 0.003 1 1097 115 110 SER HA H 4.333 0.003 1 1098 115 110 SER HB2 H 3.890 0.007 2 1099 115 110 SER HB3 H 3.890 0.007 2 1100 115 110 SER C C 174.562 0.010 1 1101 115 110 SER CA C 59.416 0.023 1 1102 115 110 SER CB C 63.777 0.026 1 1103 115 110 SER N N 116.873 0.121 1 1104 116 111 LEU H H 7.847 0.009 1 1105 116 111 LEU HA H 4.355 0.011 1 1106 116 111 LEU C C 177.067 0.010 1 1107 116 111 LEU CA C 54.793 0.007 1 1108 116 111 LEU CB C 42.340 0.023 1 1109 116 111 LEU N N 122.573 0.057 1 1110 117 112 GLU H H 8.188 0.008 1 1111 117 112 GLU HA H 4.528 0.001 1 1112 117 112 GLU CA C 54.491 0.041 1 1113 117 112 GLU CB C 29.680 0.010 1 1114 117 112 GLU N N 122.369 0.054 1 1115 118 113 PRO HA H 4.382 0.002 1 1116 118 113 PRO HD2 H 3.787 0.001 2 1117 118 113 PRO HD3 H 3.660 0.001 2 1118 118 113 PRO CA C 63.283 0.081 1 1119 118 113 PRO CB C 32.106 0.038 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 465 466 '772,774,775' stop_ save_