data_6780 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignment of HI1506, a novel two-domain protein from Haemophilus influenzae ; _BMRB_accession_number 6780 _BMRB_flat_file_name bmr6780.str _Entry_type original _Submission_date 2005-08-17 _Accession_date 2005-08-17 _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 Sari Nese . . 2 Doseeva Victoria . . 3 Subarian Karen . . 4 Herzberg Osnat . . 5 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 660 "13C chemical shifts" 520 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-20 original author . stop_ _Original_release_date 2005-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Assignment of HI1506, a novel two-domain protein from Haemophilus influenzae' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16341755 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sari Nese . . 2 Yeh Deok C. . 3 Doseeva Victoria . . 4 Surabian Karen . . 5 Herzberg Osnat . . 6 Orban John . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 281 _Page_last 281 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hi1506 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hi1506 $hypothetical_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hypothetical_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hi1506 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GSHMDKTFCVVVQNRIKEGY RRAGFSFHLGDNSLAAVSES QLAQLKADPRLVVQITETGS QEGGEGLSKEPAGSDEQKQL RADPPSTDLNTFTVEQLKAQ LTERGITFKQSATKAELIAL FAPADGEKSEA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ASP 6 LYS 7 THR 8 PHE 9 CYS 10 VAL 11 VAL 12 VAL 13 GLN 14 ASN 15 ARG 16 ILE 17 LYS 18 GLU 19 GLY 20 TYR 21 ARG 22 ARG 23 ALA 24 GLY 25 PHE 26 SER 27 PHE 28 HIS 29 LEU 30 GLY 31 ASP 32 ASN 33 SER 34 LEU 35 ALA 36 ALA 37 VAL 38 SER 39 GLU 40 SER 41 GLN 42 LEU 43 ALA 44 GLN 45 LEU 46 LYS 47 ALA 48 ASP 49 PRO 50 ARG 51 LEU 52 VAL 53 VAL 54 GLN 55 ILE 56 THR 57 GLU 58 THR 59 GLY 60 SER 61 GLN 62 GLU 63 GLY 64 GLY 65 GLU 66 GLY 67 LEU 68 SER 69 LYS 70 GLU 71 PRO 72 ALA 73 GLY 74 SER 75 ASP 76 GLU 77 GLN 78 LYS 79 GLN 80 LEU 81 ARG 82 ALA 83 ASP 84 PRO 85 PRO 86 SER 87 THR 88 ASP 89 LEU 90 ASN 91 THR 92 PHE 93 THR 94 VAL 95 GLU 96 GLN 97 LEU 98 LYS 99 ALA 100 GLN 101 LEU 102 THR 103 GLU 104 ARG 105 GLY 106 ILE 107 THR 108 PHE 109 LYS 110 GLN 111 SER 112 ALA 113 THR 114 LYS 115 ALA 116 GLU 117 LEU 118 ILE 119 ALA 120 LEU 121 PHE 122 ALA 123 PRO 124 ALA 125 ASP 126 GLY 127 GLU 128 LYS 129 SER 130 GLU 131 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 PDB 2OUT "Solution Structure Of Hi1506, A Novel Two Domain Protein From Haemophilus Influenzae" 100.00 131 100.00 100.00 4.99e-89 GB AAC23165 "predicted coding region HI1506 [Haemophilus influenzae Rd KW20]" 51.15 85 100.00 100.00 1.09e-39 GB EEW76901 "Mu-like prophage FluMu protein gp35 [Haemophilus influenzae RdAW]" 97.71 128 100.00 100.00 2.34e-86 REF WP_005693527 "hypothetical protein [Haemophilus influenzae]" 97.71 128 100.00 100.00 2.34e-86 SP P44228 "RecName: Full=Mu-like prophage FluMu protein gp35 [Haemophilus influenzae Rd KW20]" 97.71 128 100.00 100.00 2.34e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hypothetical_protein 'Haemophilus influenza' 727 Bacteria . Haemophilus influenzae 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 $hypothetical_protein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hypothetical_protein 1.0 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM . NaCl 100 mM . DTT 1 mM . D2O 90 % . H2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version 2.0 loop_ _Task 'manual peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_15n-hsqc_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15n-hsqc _Sample_label $sample_1 save_ save_13c-hsqc_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13c-hsqc _Sample_label $sample_1 save_ save_hbcbhd_3 _Saveframe_category NMR_applied_experiment _Experiment_name hbcbhd _Sample_label $sample_1 save_ save_hbcbhdhe_4 _Saveframe_category NMR_applied_experiment _Experiment_name hbcbhdhe _Sample_label $sample_1 save_ save_hncacb_5 _Saveframe_category NMR_applied_experiment _Experiment_name hncacb _Sample_label $sample_1 save_ save_cbcaconh_6 _Saveframe_category NMR_applied_experiment _Experiment_name cbcaconh _Sample_label $sample_1 save_ save_hnco_7 _Saveframe_category NMR_applied_experiment _Experiment_name hnco _Sample_label $sample_1 save_ save_hbhaconh_8 _Saveframe_category NMR_applied_experiment _Experiment_name hbhaconh _Sample_label $sample_1 save_ save_hcconh_9 _Saveframe_category NMR_applied_experiment _Experiment_name hcconh _Sample_label $sample_1 save_ save_cconh_10 _Saveframe_category NMR_applied_experiment _Experiment_name cconh _Sample_label $sample_1 save_ save_15n-noesy-hsqc_11 _Saveframe_category NMR_applied_experiment _Experiment_name 15n-noesy-hsqc _Sample_label $sample_1 save_ save_13c-noesy-hsqc_12 _Saveframe_category NMR_applied_experiment _Experiment_name 13c-noesy-hsqc _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 1 mM pH 7 0 pH pressure 760 0 mmHg temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name hi1506 _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 3 3 HIS CB C 30.342 0.5 1 2 3 3 HIS CD2 C 119.049 0.5 1 3 4 4 MET HA H 4.529 0.05 1 4 4 4 MET HB2 H 2.134 0.05 2 5 4 4 MET HB3 H 1.951 0.05 2 6 4 4 MET C C 175.605 0.5 1 7 4 4 MET CA C 55.127 0.5 1 8 4 4 MET CB C 32.923 0.5 1 9 4 4 MET CG C 31.866 0.5 1 10 5 5 ASP H H 8.272 0.05 1 11 5 5 ASP HA H 4.775 0.05 1 12 5 5 ASP HB2 H 2.851 0.05 2 13 5 5 ASP HB3 H 2.71 0.05 2 14 5 5 ASP CA C 54.427 0.5 1 15 5 5 ASP CB C 41.346 0.5 1 16 5 5 ASP N N 122.275 0.5 1 17 6 6 LYS H H 8.699 0.05 1 18 6 6 LYS HA H 4.331 0.05 1 19 6 6 LYS HB2 H 1.71 0.05 1 20 6 6 LYS HB3 H 1.71 0.05 1 21 6 6 LYS HG2 H 1.326 0.05 1 22 6 6 LYS HG3 H 1.326 0.05 1 23 6 6 LYS HE2 H 2.944 0.05 1 24 6 6 LYS HE3 H 2.944 0.05 1 25 6 6 LYS C C 175.667 0.5 1 26 6 6 LYS CA C 56.084 0.5 1 27 6 6 LYS CB C 33.434 0.5 1 28 6 6 LYS CG C 24.839 0.5 1 29 6 6 LYS CD C 29.137 0.5 1 30 6 6 LYS CE C 42.073 0.5 1 31 6 6 LYS N N 121.923 0.5 1 32 7 7 THR H H 7.681 0.05 1 33 7 7 THR HA H 4.925 0.05 1 34 7 7 THR HB H 3.893 0.05 1 35 7 7 THR HG2 H 1.045 0.05 1 36 7 7 THR C C 173.322 0.5 1 37 7 7 THR CA C 59.576 0.5 1 38 7 7 THR CB C 71.904 0.5 1 39 7 7 THR CG2 C 21.352 0.5 1 40 7 7 THR N N 112.939 0.5 1 41 8 8 PHE H H 9.047 0.05 1 42 8 8 PHE HA H 4.903 0.05 1 43 8 8 PHE HB2 H 2.994 0.05 1 44 8 8 PHE HB3 H 2.994 0.05 1 45 8 8 PHE HD1 H 7.154 0.05 1 46 8 8 PHE HD2 H 7.154 0.05 1 47 8 8 PHE HE1 H 7.118 0.05 1 48 8 8 PHE HE2 H 7.118 0.05 1 49 8 8 PHE C C 174.562 0.5 1 50 8 8 PHE CA C 57.064 0.5 1 51 8 8 PHE CB C 42.795 0.5 1 52 8 8 PHE CD1 C 127.672 0.5 1 53 8 8 PHE CD2 C 127.672 0.5 1 54 8 8 PHE CE1 C 128.859 0.5 1 55 8 8 PHE CE2 C 128.859 0.5 1 56 8 8 PHE N N 118.744 0.5 1 57 9 9 CYS H H 8.784 0.05 1 58 9 9 CYS HA H 5.208 0.05 1 59 9 9 CYS HB2 H 2.971 0.05 1 60 9 9 CYS HB3 H 2.971 0.05 1 61 9 9 CYS C C 174.857 0.5 1 62 9 9 CYS CA C 57.568 0.5 1 63 9 9 CYS CB C 28.216 0.5 1 64 9 9 CYS N N 121.558 0.5 1 65 10 10 VAL H H 8.607 0.05 1 66 10 10 VAL HA H 5.362 0.05 1 67 10 10 VAL HB H 1.936 0.05 1 68 10 10 VAL HG1 H 0.742 0.05 1 69 10 10 VAL HG2 H 0.742 0.05 1 70 10 10 VAL C C 174.673 0.5 1 71 10 10 VAL CA C 58.845 0.5 1 72 10 10 VAL CB C 36.752 0.5 1 73 10 10 VAL CG1 C 22.185 0.5 1 74 10 10 VAL CG2 C 21.491 0.5 1 75 10 10 VAL N N 118.913 0.5 1 76 11 11 VAL H H 8.902 0.05 1 77 11 11 VAL HA H 4.851 0.05 1 78 11 11 VAL HB H 1.898 0.05 1 79 11 11 VAL HG1 H 0.856 0.05 1 80 11 11 VAL HG2 H 0.856 0.05 1 81 11 11 VAL C C 175.462 0.5 1 82 11 11 VAL CA C 61.184 0.5 1 83 11 11 VAL CB C 34.213 0.5 1 84 11 11 VAL CG1 C 21.186 0.5 1 85 11 11 VAL CG2 C 21.186 0.5 1 86 11 11 VAL N N 123.149 0.5 1 87 12 12 VAL H H 9.044 0.05 1 88 12 12 VAL HA H 4.7 0.05 1 89 12 12 VAL HB H 1.518 0.05 1 90 12 12 VAL HG1 H 0.785 0.05 1 91 12 12 VAL HG2 H 0.032 0.05 1 92 12 12 VAL C C 175.892 0.5 1 93 12 12 VAL CA C 60.364 0.5 1 94 12 12 VAL CB C 34.504 0.5 1 95 12 12 VAL CG1 C 21.723 0.5 1 96 12 12 VAL CG2 C 21.723 0.5 1 97 12 12 VAL N N 127.235 0.5 1 98 13 13 GLN H H 9.368 0.05 1 99 13 13 GLN HA H 4.836 0.05 1 100 13 13 GLN HB2 H 1.994 0.05 1 101 13 13 GLN HB3 H 1.994 0.05 1 102 13 13 GLN HG2 H 2.185 0.05 1 103 13 13 GLN HG3 H 2.185 0.05 1 104 13 13 GLN C C 174.861 0.5 1 105 13 13 GLN CA C 55.028 0.5 1 106 13 13 GLN CB C 30.059 0.5 1 107 13 13 GLN CG C 33.942 0.5 1 108 13 13 GLN N N 129.308 0.5 1 109 14 14 ASN H H 8.727 0.05 1 110 14 14 ASN HA H 4.845 0.05 1 111 14 14 ASN HB2 H 3.282 0.05 2 112 14 14 ASN HB3 H 2.079 0.05 2 113 14 14 ASN HD21 H 6.013 0.05 2 114 14 14 ASN HD22 H 7.535 0.05 2 115 14 14 ASN C C 174.194 0.5 1 116 14 14 ASN CA C 50.79 0.5 1 117 14 14 ASN CB C 39.773 0.5 1 118 14 14 ASN N N 124.942 0.5 1 119 14 14 ASN ND2 N 111.883 0.5 1 120 15 15 ARG H H 9 0.05 1 121 15 15 ARG HA H 4.601 0.05 1 122 15 15 ARG HB2 H 2.09 0.05 2 123 15 15 ARG HB3 H 1.653 0.05 2 124 15 15 ARG HG2 H 1.58 0.05 1 125 15 15 ARG HG3 H 1.58 0.05 1 126 15 15 ARG HD2 H 3.178 0.05 1 127 15 15 ARG HD3 H 3.178 0.05 1 128 15 15 ARG C C 175.444 0.5 1 129 15 15 ARG CA C 54.306 0.5 1 130 15 15 ARG CB C 29.578 0.5 1 131 15 15 ARG CG C 26.951 0.5 1 132 15 15 ARG CD C 43.026 0.5 1 133 15 15 ARG N N 126.693 0.5 1 134 16 16 ILE H H 8.179 0.05 1 135 16 16 ILE HA H 3.881 0.05 1 136 16 16 ILE HB H 1.628 0.05 1 137 16 16 ILE HG13 H 1.555 0.05 2 138 16 16 ILE HG2 H 1.096 0.05 1 139 16 16 ILE HD1 H 0.918 0.05 1 140 16 16 ILE C C 175.680 0.5 1 141 16 16 ILE CA C 62.868 0.5 1 142 16 16 ILE CB C 38.156 0.5 1 143 16 16 ILE CG1 C 26.994 0.5 1 144 16 16 ILE CG2 C 17.984 0.5 1 145 16 16 ILE CD1 C 17.987 0.5 1 146 16 16 ILE N N 121.835 0.5 1 147 17 17 LYS H H 7.095 0.05 1 148 17 17 LYS HA H 4.555 0.05 1 149 17 17 LYS HB2 H 2.017 0.05 1 150 17 17 LYS HB3 H 2.017 0.05 1 151 17 17 LYS HG2 H 1.453 0.05 1 152 17 17 LYS HG3 H 1.453 0.05 1 153 17 17 LYS HD2 H 1.892 0.05 1 154 17 17 LYS HD3 H 1.892 0.05 1 155 17 17 LYS HE2 H 3.057 0.05 1 156 17 17 LYS HE3 H 3.057 0.05 1 157 17 17 LYS C C 175.101 0.5 1 158 17 17 LYS CA C 55.289 0.5 1 159 17 17 LYS CB C 34.839 0.5 1 160 17 17 LYS CG C 23.636 0.5 1 161 17 17 LYS CD C 29.454 0.5 1 162 17 17 LYS CE C 42.292 0.5 1 163 17 17 LYS N N 112.365 0.5 1 164 18 18 GLU H H 9.361 0.05 1 165 18 18 GLU HA H 4.213 0.05 1 166 18 18 GLU HB2 H 2.224 0.05 2 167 18 18 GLU HB3 H 2.075 0.05 2 168 18 18 GLU HG2 H 2.605 0.05 1 169 18 18 GLU HG3 H 2.605 0.05 1 170 18 18 GLU C C 176.728 0.5 1 171 18 18 GLU CA C 57.73 0.5 1 172 18 18 GLU CB C 29.097 0.5 1 173 18 18 GLU CG C 34.85 0.5 1 174 18 18 GLU N N 127.85 0.5 1 175 19 19 GLY H H 8.6 0.05 1 176 19 19 GLY HA2 H 4.132 0.05 2 177 19 19 GLY HA3 H 3.569 0.05 2 178 19 19 GLY C C 174.285 0.5 1 179 19 19 GLY CA C 46.026 0.5 1 180 19 19 GLY N N 117.404 0.5 1 181 20 20 TYR H H 7.318 0.05 1 182 20 20 TYR HA H 4.163 0.05 1 183 20 20 TYR HB2 H 3.341 0.05 2 184 20 20 TYR HB3 H 2.892 0.05 2 185 20 20 TYR HD1 H 6.856 0.05 1 186 20 20 TYR HD2 H 6.856 0.05 1 187 20 20 TYR HE1 H 6.755 0.05 1 188 20 20 TYR HE2 H 6.755 0.05 1 189 20 20 TYR C C 173.955 0.5 1 190 20 20 TYR CA C 59.586 0.5 1 191 20 20 TYR CB C 39.885 0.5 1 192 20 20 TYR CD1 C 128.788 0.5 1 193 20 20 TYR CD2 C 128.788 0.5 1 194 20 20 TYR CE1 C 127.78 0.5 1 195 20 20 TYR CE2 C 127.78 0.5 1 196 20 20 TYR N N 121.906 0.5 1 197 21 21 ARG H H 7.507 0.05 1 198 21 21 ARG HA H 5.421 0.05 1 199 21 21 ARG HB2 H 1.59 0.05 1 200 21 21 ARG HB3 H 1.59 0.05 1 201 21 21 ARG HG2 H 1.478 0.05 1 202 21 21 ARG HG3 H 1.478 0.05 1 203 21 21 ARG HD2 H 3.086 0.05 1 204 21 21 ARG HD3 H 3.086 0.05 1 205 21 21 ARG C C 175.545 0.5 1 206 21 21 ARG CA C 54.134 0.5 1 207 21 21 ARG CB C 32.849 0.5 1 208 21 21 ARG CG C 27.106 0.5 1 209 21 21 ARG CD C 43.489 0.5 1 210 21 21 ARG N N 127.405 0.5 1 211 22 22 ARG H H 8.079 0.05 1 212 22 22 ARG HA H 4.343 0.05 1 213 22 22 ARG HB2 H 2.311 0.05 2 214 22 22 ARG HB3 H 1.882 0.05 2 215 22 22 ARG HG2 H 1.797 0.05 1 216 22 22 ARG HG3 H 1.797 0.05 1 217 22 22 ARG HD2 H 3.701 0.05 1 218 22 22 ARG HD3 H 3.701 0.05 1 219 22 22 ARG C C 174.564 0.5 1 220 22 22 ARG CA C 55.052 0.5 1 221 22 22 ARG CB C 32.186 0.5 1 222 22 22 ARG CG C 26.972 0.5 1 223 22 22 ARG CD C 41.256 0.5 1 224 22 22 ARG N N 120.957 0.5 1 225 23 23 ALA H H 9.263 0.05 1 226 23 23 ALA HA H 4.114 0.05 1 227 23 23 ALA HB H 1.665 0.05 1 228 23 23 ALA C C 174.795 0.5 1 229 23 23 ALA CA C 52.799 0.5 1 230 23 23 ALA CB C 18.643 0.5 1 231 23 23 ALA N N 127.164 0.5 1 232 24 24 GLY H H 8.373 0.05 1 233 24 24 GLY HA2 H 3.956 0.05 2 234 24 24 GLY HA3 H 3.376 0.05 2 235 24 24 GLY C C 174.046 0.5 1 236 24 24 GLY CA C 44.806 0.5 1 237 24 24 GLY N N 103.61 0.5 1 238 25 25 PHE H H 7.763 0.05 1 239 25 25 PHE HA H 4.521 0.05 1 240 25 25 PHE HB2 H 2.601 0.05 2 241 25 25 PHE HB3 H 2.257 0.05 2 242 25 25 PHE HD1 H 7.259 0.05 1 243 25 25 PHE HD2 H 7.259 0.05 1 244 25 25 PHE HE1 H 7.216 0.05 1 245 25 25 PHE HE2 H 7.216 0.05 1 246 25 25 PHE C C 174.439 0.5 1 247 25 25 PHE CA C 56.615 0.5 1 248 25 25 PHE CB C 41.958 0.5 1 249 25 25 PHE CD1 C 128.37 0.5 1 250 25 25 PHE CD2 C 128.37 0.5 1 251 25 25 PHE CE1 C 128.919 0.5 1 252 25 25 PHE CE2 C 128.919 0.5 1 253 25 25 PHE N N 120.427 0.5 1 254 26 26 SER H H 8.046 0.05 1 255 26 26 SER HA H 4.729 0.05 1 256 26 26 SER HB2 H 3.566 0.05 2 257 26 26 SER HB3 H 3.432 0.05 2 258 26 26 SER C C 174.152 0.5 1 259 26 26 SER CA C 57.819 0.5 1 260 26 26 SER CB C 63.905 0.5 1 261 26 26 SER N N 114.763 0.5 1 262 27 27 PHE H H 8.985 0.05 1 263 27 27 PHE HA H 4.758 0.05 1 264 27 27 PHE HB2 H 3.228 0.05 2 265 27 27 PHE HB3 H 2.959 0.05 2 266 27 27 PHE HD1 H 7.114 0.05 1 267 27 27 PHE HD2 H 7.114 0.05 1 268 27 27 PHE HE1 H 7.218 0.05 1 269 27 27 PHE HE2 H 7.218 0.05 1 270 27 27 PHE C C 176.969 0.5 1 271 27 27 PHE CA C 57.69 0.5 1 272 27 27 PHE CB C 41.23 0.5 1 273 27 27 PHE CD1 C 125.942 0.5 1 274 27 27 PHE CD2 C 125.942 0.5 1 275 27 27 PHE CE1 C 125.003 0.5 1 276 27 27 PHE CE2 C 125.003 0.5 1 277 27 27 PHE N N 123.809 0.5 1 278 28 28 HIS H H 8.643 0.05 1 279 28 28 HIS HA H 5.212 0.05 1 280 28 28 HIS HB2 H 3.488 0.05 1 281 28 28 HIS HB3 H 3.488 0.05 1 282 28 28 HIS HD2 H 7.286 0.05 1 283 28 28 HIS C C 178.285 0.5 1 284 28 28 HIS CA C 54.41 0.5 1 285 28 28 HIS CB C 30.133 0.5 1 286 28 28 HIS CD2 C 127.378 0.5 1 287 28 28 HIS N N 121.486 0.5 1 288 29 29 LEU H H 9.136 0.05 1 289 29 29 LEU HA H 4.375 0.05 1 290 29 29 LEU HB2 H 1.67 0.05 1 291 29 29 LEU HB3 H 1.67 0.05 1 292 29 29 LEU HG H 1.603 0.05 1 293 29 29 LEU HD1 H 0.903 0.05 1 294 29 29 LEU HD2 H 0.703 0.05 1 295 29 29 LEU C C 177.909 0.5 1 296 29 29 LEU CA C 57.006 0.5 1 297 29 29 LEU CB C 42.479 0.5 1 298 29 29 LEU CG C 27.435 0.5 1 299 29 29 LEU CD1 C 24.895 0.5 1 300 29 29 LEU CD2 C 23.503 0.5 1 301 29 29 LEU N N 127.092 0.5 1 302 30 30 GLY H H 9.159 0.05 1 303 30 30 GLY HA2 H 4.485 0.05 2 304 30 30 GLY HA3 H 3.643 0.05 2 305 30 30 GLY C C 173.837 0.5 1 306 30 30 GLY CA C 44.128 0.5 1 307 30 30 GLY N N 113.746 0.5 1 308 31 31 ASP H H 8.773 0.05 1 309 31 31 ASP HA H 4.822 0.05 1 310 31 31 ASP HB2 H 2.53 0.05 2 311 31 31 ASP HB3 H 2.541 0.05 2 312 31 31 ASP C C 176.590 0.5 1 313 31 31 ASP CA C 55.049 0.5 1 314 31 31 ASP CB C 40.665 0.5 1 315 31 31 ASP N N 124.606 0.5 1 316 32 32 ASN H H 8.767 0.05 1 317 32 32 ASN HA H 5.156 0.05 1 318 32 32 ASN HB2 H 3.113 0.05 2 319 32 32 ASN HB3 H 2.526 0.05 2 320 32 32 ASN HD21 H 6.017 0.05 2 321 32 32 ASN HD22 H 7.528 0.05 2 322 32 32 ASN C C 173.218 0.5 1 323 32 32 ASN CA C 52.24 0.5 1 324 32 32 ASN CB C 42.163 0.5 1 325 32 32 ASN N N 121.475 0.5 1 326 32 32 ASN ND2 N 111.963 0.5 1 327 33 33 SER H H 9.147 0.05 1 328 33 33 SER HA H 5.025 0.05 1 329 33 33 SER HB2 H 3.893 0.05 1 330 33 33 SER HB3 H 3.893 0.05 1 331 33 33 SER C C 173.599 0.5 1 332 33 33 SER CA C 58.358 0.5 1 333 33 33 SER CB C 63.182 0.5 1 334 33 33 SER N N 121.293 0.5 1 335 34 34 LEU H H 8.968 0.05 1 336 34 34 LEU HA H 4.79 0.05 1 337 34 34 LEU HB2 H 1.552 0.05 2 338 34 34 LEU HB3 H 1.202 0.05 2 339 34 34 LEU HD1 H 0.643 0.05 1 340 34 34 LEU HD2 H 0.252 0.05 1 341 34 34 LEU C C 175.340 0.5 1 342 34 34 LEU CA C 53.651 0.5 1 343 34 34 LEU CB C 44.334 0.5 1 344 34 34 LEU CG C 26.617 0.5 1 345 34 34 LEU CD1 C 24.876 0.5 1 346 34 34 LEU CD2 C 23.003 0.5 1 347 34 34 LEU N N 127.947 0.5 1 348 35 35 ALA H H 8.404 0.05 1 349 35 35 ALA HA H 4.736 0.05 1 350 35 35 ALA HB H 1.478 0.05 1 351 35 35 ALA C C 176.961 0.5 1 352 35 35 ALA CA C 52.462 0.5 1 353 35 35 ALA CB C 20.738 0.5 1 354 35 35 ALA N N 125.066 0.5 1 355 36 36 ALA H H 8.061 0.05 1 356 36 36 ALA HA H 4.257 0.05 1 357 36 36 ALA HB H 1.369 0.05 1 358 36 36 ALA C C 175.980 0.5 1 359 36 36 ALA CA C 52.426 0.5 1 360 36 36 ALA CB C 18.25 0.5 1 361 36 36 ALA N N 120.436 0.5 1 362 37 37 VAL H H 9.076 0.05 1 363 37 37 VAL HA H 4.578 0.05 1 364 37 37 VAL HB H 2.257 0.05 1 365 37 37 VAL HG1 H 1.007 0.05 1 366 37 37 VAL HG2 H 1.007 0.05 1 367 37 37 VAL C C 176.040 0.5 1 368 37 37 VAL CA C 61.529 0.5 1 369 37 37 VAL CB C 33.465 0.5 1 370 37 37 VAL CG1 C 22.92 0.5 1 371 37 37 VAL CG2 C 22.92 0.5 1 372 37 37 VAL N N 121.8 0.5 1 373 38 38 SER H H 9.073 0.05 1 374 38 38 SER HA H 4.928 0.05 1 375 38 38 SER HB2 H 4.633 0.05 2 376 38 38 SER HB3 H 4.153 0.05 2 377 38 38 SER C C 175.182 0.5 1 378 38 38 SER CA C 57.378 0.5 1 379 38 38 SER CB C 65.876 0.5 1 380 38 38 SER N N 121.984 0.5 1 381 39 39 GLU H H 9.268 0.05 1 382 39 39 GLU HA H 4.108 0.05 1 383 39 39 GLU HB2 H 2.327 0.05 1 384 39 39 GLU HB3 H 2.327 0.05 1 385 39 39 GLU HG2 H 2.513 0.05 1 386 39 39 GLU HG3 H 2.513 0.05 1 387 39 39 GLU C C 179.201 0.5 1 388 39 39 GLU CA C 60.789 0.5 1 389 39 39 GLU CB C 30.23 0.5 1 390 39 39 GLU CG C 37.054 0.5 1 391 39 39 GLU N N 120.891 0.5 1 392 40 40 SER H H 8.589 0.05 1 393 40 40 SER HA H 4.356 0.05 1 394 40 40 SER HB2 H 3.964 0.05 1 395 40 40 SER HB3 H 3.964 0.05 1 396 40 40 SER C C 177.926 0.5 1 397 40 40 SER CA C 61.054 0.5 1 398 40 40 SER CB C 62.479 0.5 1 399 40 40 SER N N 114.765 0.5 1 400 41 41 GLN H H 7.895 0.05 1 401 41 41 GLN HA H 4.165 0.05 1 402 41 41 GLN HB2 H 2.755 0.05 2 403 41 41 GLN HB3 H 1.997 0.05 2 404 41 41 GLN HG2 H 2.715 0.05 1 405 41 41 GLN HG3 H 2.715 0.05 1 406 41 41 GLN HE21 H 6.013 0.05 2 407 41 41 GLN HE22 H 7.315 0.05 2 408 41 41 GLN C C 178.274 0.5 1 409 41 41 GLN CA C 58.95 0.5 1 410 41 41 GLN CB C 29.809 0.5 1 411 41 41 GLN CG C 34.776 0.5 1 412 41 41 GLN N N 122.618 0.5 1 413 41 41 GLN NE2 N 111.653 0.5 1 414 42 42 LEU H H 8.852 0.05 1 415 42 42 LEU HA H 3.885 0.05 1 416 42 42 LEU HB2 H 1.919 0.05 2 417 42 42 LEU HB3 H 1.308 0.05 2 418 42 42 LEU HG H 1.321 0.05 1 419 42 42 LEU HD1 H 0.638 0.05 1 420 42 42 LEU HD2 H 0.154 0.05 1 421 42 42 LEU C C 178.098 0.5 1 422 42 42 LEU CA C 58.167 0.5 1 423 42 42 LEU CB C 41.412 0.5 1 424 42 42 LEU CG C 26.399 0.5 1 425 42 42 LEU CD1 C 24.774 0.5 1 426 42 42 LEU CD2 C 24.07 0.5 1 427 42 42 LEU N N 120.5 0.5 1 428 43 43 ALA H H 7.872 0.05 1 429 43 43 ALA HA H 4.029 0.05 1 430 43 43 ALA HB H 1.561 0.05 1 431 43 43 ALA C C 180.984 0.5 1 432 43 43 ALA CA C 55.261 0.5 1 433 43 43 ALA CB C 17.812 0.5 1 434 43 43 ALA N N 119.958 0.5 1 435 44 44 GLN H H 7.587 0.05 1 436 44 44 GLN HA H 4.217 0.05 1 437 44 44 GLN HB2 H 2.058 0.05 1 438 44 44 GLN HB3 H 2.058 0.05 1 439 44 44 GLN HG2 H 2.312 0.05 1 440 44 44 GLN HG3 H 2.312 0.05 1 441 44 44 GLN CA C 58.587 0.5 1 442 44 44 GLN CB C 30.12 0.5 1 443 44 44 GLN CG C 34.689 0.5 1 444 44 44 GLN N N 116.954 0.5 1 445 45 45 LEU H H 8.282 0.05 1 446 45 45 LEU HA H 4.054 0.05 1 447 45 45 LEU HB2 H 2.107 0.05 2 448 45 45 LEU HB3 H 1.25 0.05 2 449 45 45 LEU HD1 H 0.727 0.05 1 450 45 45 LEU HD2 H 0.727 0.05 1 451 45 45 LEU C C 178.536 0.5 1 452 45 45 LEU CA C 58.096 0.5 1 453 45 45 LEU CB C 42.557 0.5 1 454 45 45 LEU CG C 25.381 0.5 1 455 45 45 LEU CD1 C 23.943 0.5 1 456 45 45 LEU CD2 C 23.943 0.5 1 457 45 45 LEU N N 120.675 0.5 1 458 46 46 LYS H H 8.492 0.05 1 459 46 46 LYS HA H 3.891 0.05 1 460 46 46 LYS HB2 H 1.805 0.05 1 461 46 46 LYS HB3 H 1.805 0.05 1 462 46 46 LYS HG2 H 1.465 0.05 1 463 46 46 LYS HG3 H 1.465 0.05 1 464 46 46 LYS HE2 H 2.889 0.05 1 465 46 46 LYS HE3 H 2.889 0.05 1 466 46 46 LYS C C 177.212 0.5 1 467 46 46 LYS CA C 58.607 0.5 1 468 46 46 LYS CB C 32.238 0.5 1 469 46 46 LYS CG C 25.827 0.5 1 470 46 46 LYS CD C 29.335 0.5 1 471 46 46 LYS CE C 41.015 0.5 1 472 46 46 LYS N N 116.364 0.5 1 473 47 47 ALA H H 7.208 0.05 1 474 47 47 ALA HA H 4.304 0.05 1 475 47 47 ALA HB H 1.534 0.05 1 476 47 47 ALA C C 176.657 0.5 1 477 47 47 ALA CA C 52.269 0.5 1 478 47 47 ALA CB C 19.014 0.5 1 479 47 47 ALA N N 118.329 0.5 1 480 48 48 ASP H H 7.24 0.05 1 481 48 48 ASP CA C 50.9 0.5 1 482 48 48 ASP CB C 41.61 0.5 1 483 48 48 ASP N N 120.467 0.5 1 484 49 49 PRO HA H 4.636 0.05 1 485 49 49 PRO HB2 H 2.396 0.05 2 486 49 49 PRO HB3 H 2.101 0.05 2 487 49 49 PRO HG2 H 2.089 0.05 1 488 49 49 PRO HG3 H 2.089 0.05 1 489 49 49 PRO HD2 H 3.962 0.05 1 490 49 49 PRO HD3 H 3.962 0.05 1 491 49 49 PRO C C 178.009 0.5 1 492 49 49 PRO CA C 63.543 0.5 1 493 49 49 PRO CB C 32.315 0.5 1 494 49 49 PRO CG C 26.901 0.5 1 495 49 49 PRO CD C 50.183 0.5 1 496 50 50 ARG H H 8.408 0.05 1 497 50 50 ARG HA H 4.268 0.05 1 498 50 50 ARG HB2 H 1.861 0.05 1 499 50 50 ARG HB3 H 1.861 0.05 1 500 50 50 ARG HG2 H 1.611 0.05 1 501 50 50 ARG HG3 H 1.611 0.05 1 502 50 50 ARG HD2 H 3.277 0.05 1 503 50 50 ARG HD3 H 3.277 0.05 1 504 50 50 ARG C C 176.348 0.5 1 505 50 50 ARG CA C 56.808 0.5 1 506 50 50 ARG CB C 30.559 0.5 1 507 50 50 ARG CG C 27.897 0.5 1 508 50 50 ARG CD C 43.521 0.5 1 509 50 50 ARG N N 117.401 0.5 1 510 51 51 LEU H H 7.343 0.05 1 511 51 51 LEU HA H 4.411 0.05 1 512 51 51 LEU HB2 H 1.911 0.05 2 513 51 51 LEU HB3 H 0.943 0.05 2 514 51 51 LEU HG H 1.555 0.05 1 515 51 51 LEU HD1 H 0.464 0.05 1 516 51 51 LEU HD2 H 0.464 0.05 1 517 51 51 LEU C C 175.486 0.5 1 518 51 51 LEU CA C 53.395 0.5 1 519 51 51 LEU CB C 44.663 0.5 1 520 51 51 LEU CG C 25.94 0.5 1 521 51 51 LEU CD1 C 21.36 0.5 1 522 51 51 LEU CD2 C 21.36 0.5 1 523 51 51 LEU N N 118.016 0.5 1 524 52 52 VAL H H 6.831 0.05 1 525 52 52 VAL HA H 4.345 0.05 1 526 52 52 VAL HB H 1.956 0.05 1 527 52 52 VAL HG1 H 0.904 0.05 1 528 52 52 VAL HG2 H 0.904 0.05 1 529 52 52 VAL C C 175.030 0.5 1 530 52 52 VAL CA C 62.104 0.5 1 531 52 52 VAL CB C 33.861 0.5 1 532 52 52 VAL CG1 C 20.853 0.5 1 533 52 52 VAL CG2 C 20.853 0.5 1 534 52 52 VAL N N 119.322 0.5 1 535 53 53 VAL H H 8.926 0.05 1 536 53 53 VAL HA H 4.656 0.05 1 537 53 53 VAL HB H 1.917 0.05 1 538 53 53 VAL HG1 H 0.707 0.05 1 539 53 53 VAL HG2 H 0.707 0.05 1 540 53 53 VAL C C 174.732 0.5 1 541 53 53 VAL CA C 61.02 0.5 1 542 53 53 VAL CB C 33.728 0.5 1 543 53 53 VAL CG1 C 21.303 0.5 1 544 53 53 VAL CG2 C 21.303 0.5 1 545 53 53 VAL N N 128.643 0.5 1 546 54 54 GLN H H 8.915 0.05 1 547 54 54 GLN HA H 4.732 0.05 1 548 54 54 GLN HB2 H 1.989 0.05 1 549 54 54 GLN HB3 H 1.989 0.05 1 550 54 54 GLN HG2 H 2.227 0.05 1 551 54 54 GLN HG3 H 2.227 0.05 1 552 54 54 GLN HE21 H 6.894 0.05 2 553 54 54 GLN HE22 H 7.551 0.05 2 554 54 54 GLN C C 174.818 0.5 1 555 54 54 GLN CA C 53.882 0.5 1 556 54 54 GLN CB C 31.588 0.5 1 557 54 54 GLN CG C 33.3 0.5 1 558 54 54 GLN N N 127.154 0.5 1 559 54 54 GLN NE2 N 113.1 0.5 1 560 55 55 ILE H H 8.746 0.05 1 561 55 55 ILE HA H 4.469 0.05 1 562 55 55 ILE HB H 1.849 0.05 1 563 55 55 ILE HG2 H 1.084 0.05 1 564 55 55 ILE HD1 H 0.982 0.05 1 565 55 55 ILE C C 176.413 0.5 1 566 55 55 ILE CA C 61.479 0.5 1 567 55 55 ILE CB C 38.884 0.5 1 568 55 55 ILE CG1 C 28.179 0.5 1 569 55 55 ILE CG2 C 18.204 0.5 1 570 55 55 ILE CD1 C 13.93 0.5 1 571 55 55 ILE N N 126.013 0.5 1 572 56 56 THR H H 8.759 0.05 1 573 56 56 THR HA H 4.724 0.05 1 574 56 56 THR HB H 4.151 0.05 1 575 56 56 THR HG2 H 1.168 0.05 1 576 56 56 THR C C 174.026 0.5 1 577 56 56 THR CA C 61.32 0.5 1 578 56 56 THR CB C 69.412 0.5 1 579 56 56 THR CG2 C 21.802 0.5 1 580 56 56 THR N N 123.236 0.5 1 581 57 57 GLU H H 8.431 0.05 1 582 57 57 GLU HA H 4.537 0.05 1 583 57 57 GLU HB2 H 2.143 0.05 2 584 57 57 GLU HB3 H 2.008 0.05 2 585 57 57 GLU HG2 H 2.732 0.05 1 586 57 57 GLU HG3 H 2.732 0.05 1 587 57 57 GLU C C 176.306 0.5 1 588 57 57 GLU CA C 56.201 0.5 1 589 57 57 GLU CB C 31.272 0.5 1 590 57 57 GLU CG C 36.331 0.5 1 591 57 57 GLU N N 124.085 0.5 1 592 58 58 THR H H 8.391 0.05 1 593 58 58 THR HA H 4.407 0.05 1 594 58 58 THR HB H 4.277 0.05 1 595 58 58 THR HG2 H 1.271 0.05 1 596 58 58 THR C C 175.023 0.5 1 597 58 58 THR CA C 61.86 0.5 1 598 58 58 THR CB C 69.694 0.5 1 599 58 58 THR CG2 C 21.646 0.5 1 600 58 58 THR N N 116.424 0.5 1 601 59 59 GLY H H 8.465 0.05 1 602 59 59 GLY HA2 H 4.059 0.05 1 603 59 59 GLY HA3 H 4.059 0.05 1 604 59 59 GLY CA C 45.277 0.5 1 605 59 59 GLY N N 112.213 0.5 1 606 60 60 SER H H 8.223 0.05 1 607 60 60 SER HA H 4.54 0.05 1 608 60 60 SER HB2 H 3.907 0.05 1 609 60 60 SER HB3 H 3.907 0.05 1 610 60 60 SER C C 174.640 0.5 1 611 60 60 SER CA C 58.187 0.5 1 612 60 60 SER CB C 63.807 0.5 1 613 60 60 SER N N 115.832 0.5 1 614 61 61 GLN H H 8.528 0.05 1 615 61 61 GLN HA H 4.443 0.05 1 616 61 61 GLN HB2 H 2.212 0.05 2 617 61 61 GLN HB3 H 2.016 0.05 2 618 61 61 GLN HG2 H 2.388 0.05 1 619 61 61 GLN HG3 H 2.388 0.05 1 620 61 61 GLN C C 175.983 0.5 1 621 61 61 GLN CA C 55.71 0.5 1 622 61 61 GLN CB C 29.537 0.5 1 623 61 61 GLN CG C 33.825 0.5 1 624 61 61 GLN N N 122.553 0.5 1 625 62 62 GLU H H 8.462 0.05 1 626 62 62 GLU HA H 4.353 0.05 1 627 62 62 GLU HB2 H 2.054 0.05 1 628 62 62 GLU HB3 H 2.054 0.05 1 629 62 62 GLU HG2 H 2.293 0.05 1 630 62 62 GLU HG3 H 2.293 0.05 1 631 62 62 GLU C C 177.006 0.5 1 632 62 62 GLU CA C 56.805 0.5 1 633 62 62 GLU CB C 30.306 0.5 1 634 62 62 GLU CG C 36.255 0.5 1 635 62 62 GLU N N 122.593 0.5 1 636 63 63 GLY HA2 H 4.047 0.05 1 637 63 63 GLY HA3 H 4.047 0.05 1 638 63 63 GLY C C 174.741 0.5 1 639 63 63 GLY CA C 45.381 0.5 1 640 63 63 GLY H H 8.483 0.05 1 641 63 63 GLY N N 110.451 0.5 1 642 64 64 GLY H H 8.258 0.05 1 643 64 64 GLY HA2 H 4.039 0.05 1 644 64 64 GLY HA3 H 4.039 0.05 1 645 64 64 GLY C C 174.398 0.5 1 646 64 64 GLY CA C 45.28 0.5 1 647 64 64 GLY N N 108.992 0.5 1 648 65 65 GLU H H 8.46 0.05 1 649 65 65 GLU HA H 4.338 0.05 1 650 65 65 GLU HB2 H 2.082 0.05 1 651 65 65 GLU HB3 H 2.082 0.05 1 652 65 65 GLU HG2 H 2.3 0.05 1 653 65 65 GLU HG3 H 2.3 0.05 1 654 65 65 GLU C C 177.185 0.5 1 655 65 65 GLU CA C 56.934 0.5 1 656 65 65 GLU CB C 30.767 0.5 1 657 65 65 GLU CG C 36.295 0.5 1 658 65 65 GLU N N 120.951 0.5 1 659 66 66 GLY H H 8.469 0.05 1 660 66 66 GLY HA2 H 3.996 0.05 1 661 66 66 GLY HA3 H 3.996 0.05 1 662 66 66 GLY C C 174.203 0.5 1 663 66 66 GLY CA C 45.405 0.5 1 664 66 66 GLY N N 109.856 0.5 1 665 67 67 LEU H H 8.005 0.05 1 666 67 67 LEU HA H 4.434 0.05 1 667 67 67 LEU HB2 H 1.659 0.05 1 668 67 67 LEU HB3 H 1.659 0.05 1 669 67 67 LEU HG H 1.664 0.05 1 670 67 67 LEU HD1 H 0.939 0.05 1 671 67 67 LEU HD2 H 0.939 0.05 1 672 67 67 LEU C C 177.545 0.5 1 673 67 67 LEU CA C 55.075 0.5 1 674 67 67 LEU CB C 42.469 0.5 1 675 67 67 LEU CG C 26.911 0.5 1 676 67 67 LEU CD1 C 24.921 0.5 1 677 67 67 LEU CD2 C 23.327 0.5 1 678 67 67 LEU N N 121.705 0.5 1 679 68 68 SER H H 8.296 0.05 1 680 68 68 SER HA H 4.463 0.05 1 681 68 68 SER HB2 H 3.985 0.05 2 682 68 68 SER HB3 H 3.863 0.05 2 683 68 68 SER C C 174.399 0.5 1 684 68 68 SER CA C 58.147 0.5 1 685 68 68 SER CB C 63.53 0.5 1 686 68 68 SER N N 116.897 0.5 1 687 69 69 LYS H H 8.307 0.05 1 688 69 69 LYS HA H 4.44 0.05 1 689 69 69 LYS HB2 H 1.928 0.05 1 690 69 69 LYS HB3 H 1.928 0.05 1 691 69 69 LYS HG2 H 1.576 0.05 1 692 69 69 LYS HG3 H 1.576 0.05 1 693 69 69 LYS C C 177.999 0.5 1 694 69 69 LYS CA C 55.666 0.5 1 695 69 69 LYS CB C 33.271 0.5 1 696 69 69 LYS CG C 25.058 0.5 1 697 69 69 LYS CD C 29.375 0.5 1 698 69 69 LYS CE C 42.108 0.5 1 699 69 69 LYS N N 123.752 0.5 1 700 70 70 GLU H H 8.916 0.05 1 701 70 70 GLU CA C 55.677 0.5 1 702 70 70 GLU N N 122.565 0.5 1 703 71 71 PRO HA H 4.5 0.05 1 704 71 71 PRO HB2 H 2.37 0.05 2 705 71 71 PRO HB3 H 1.987 0.05 2 706 71 71 PRO HG2 H 1.999 0.05 1 707 71 71 PRO HG3 H 1.999 0.05 1 708 71 71 PRO HD2 H 3.95 0.05 1 709 71 71 PRO HD3 H 3.95 0.05 1 710 71 71 PRO C C 177.045 0.5 1 711 71 71 PRO CA C 62.846 0.5 1 712 71 71 PRO CB C 32.12 0.5 1 713 71 71 PRO CG C 27.455 0.5 1 714 71 71 PRO CD C 50.387 0.5 1 715 72 72 ALA H H 8.474 0.05 1 716 72 72 ALA HA H 4.386 0.05 1 717 72 72 ALA HB H 1.458 0.05 1 718 72 72 ALA C C 178.319 0.5 1 719 72 72 ALA CA C 52.385 0.5 1 720 72 72 ALA CB C 19.414 0.5 1 721 72 72 ALA N N 125.256 0.5 1 722 73 73 GLY H H 8.391 0.05 1 723 73 73 GLY HA2 H 4.074 0.05 1 724 73 73 GLY HA3 H 4.074 0.05 1 725 73 73 GLY CA C 45.316 0.5 1 726 73 73 GLY N N 108.789 0.5 1 727 74 74 SER H H 8.224 0.05 1 728 74 74 SER HA H 4.486 0.05 1 729 74 74 SER HB2 H 3.96 0.05 1 730 74 74 SER HB3 H 3.96 0.05 1 731 74 74 SER CA C 58.419 0.5 1 732 74 74 SER CB C 63.902 0.5 1 733 74 74 SER N N 115.886 0.5 1 734 75 75 ASP H H 8.487 0.05 1 735 75 75 ASP HA H 4.638 0.05 1 736 75 75 ASP HB2 H 2.722 0.05 1 737 75 75 ASP HB3 H 2.722 0.05 1 738 75 75 ASP CA C 54.86 0.5 1 739 75 75 ASP CB C 40.879 0.5 1 740 75 75 ASP N N 122.709 0.5 1 741 76 76 GLU H H 8.325 0.05 1 742 76 76 GLU HA H 4.232 0.05 1 743 76 76 GLU HB2 H 2.088 0.05 1 744 76 76 GLU HB3 H 2.088 0.05 1 745 76 76 GLU CA C 57.438 0.5 1 746 76 76 GLU CB C 30.122 0.5 1 747 76 76 GLU CG C 36.297 0.5 1 748 76 76 GLU N N 121.403 0.5 1 749 77 77 GLN H H 8.281 0.05 1 750 77 77 GLN HA H 4.322 0.05 1 751 77 77 GLN HB2 H 2.124 0.05 1 752 77 77 GLN HB3 H 2.124 0.05 1 753 77 77 GLN HG2 H 2.44 0.05 1 754 77 77 GLN HG3 H 2.44 0.05 1 755 77 77 GLN HE21 H 6.734 0.05 2 756 77 77 GLN CA C 56.282 0.5 1 757 77 77 GLN CB C 28.994 0.5 1 758 77 77 GLN CG C 34.018 0.5 1 759 77 77 GLN N N 120.394 0.5 1 760 77 77 GLN NE2 N 107.612 0.5 1 761 78 78 LYS H H 8.134 0.05 1 762 78 78 LYS HA H 4.295 0.05 1 763 78 78 LYS HB2 H 1.843 0.05 1 764 78 78 LYS HB3 H 1.843 0.05 1 765 78 78 LYS HG2 H 1.488 0.05 1 766 78 78 LYS HG3 H 1.488 0.05 1 767 78 78 LYS HD2 H 1.825 0.05 1 768 78 78 LYS HD3 H 1.825 0.05 1 769 78 78 LYS HE2 H 2.721 0.05 1 770 78 78 LYS HE3 H 2.721 0.05 1 771 78 78 LYS CA C 56.888 0.5 1 772 78 78 LYS CB C 32.964 0.5 1 773 78 78 LYS CG C 24.901 0.5 1 774 78 78 LYS CD C 29.164 0.5 1 775 78 78 LYS CE C 41.114 0.5 1 776 78 78 LYS N N 122.075 0.5 1 777 79 79 GLN HA H 4.347 0.05 1 778 79 79 GLN HB2 H 2.087 0.05 1 779 79 79 GLN HB3 H 2.087 0.05 1 780 79 79 GLN HG2 H 2.441 0.05 1 781 79 79 GLN HG3 H 2.441 0.05 1 782 79 79 GLN HE21 H 6.014 0.05 1 783 79 79 GLN HE22 H 7.537 0.05 1 784 79 79 GLN C C 175.910 0.5 1 785 79 79 GLN CA C 55.709 0.5 1 786 79 79 GLN CB C 29.348 0.5 1 787 79 79 GLN CG C 33.788 0.5 1 788 79 79 GLN N N 120.982 0.5 1 789 79 79 GLN NE2 N 111.895 0.5 1 790 79 79 GLN H H 8.246 0.05 1 791 80 80 LEU H H 8.174 0.05 1 792 80 80 LEU HA H 4.371 0.05 1 793 80 80 LEU HB2 H 1.719 0.05 2 794 80 80 LEU HB3 H 1.593 0.05 2 795 80 80 LEU HG H 0.972 0.05 1 796 80 80 LEU C C 177.117 0.5 1 797 80 80 LEU CA C 52.675 0.5 1 798 80 80 LEU CB C 42.259 0.5 1 799 80 80 LEU CG C 27.081 0.5 1 800 80 80 LEU CD1 C 24.856 0.5 1 801 80 80 LEU CD2 C 23.404 0.5 1 802 80 80 LEU N N 123.743 0.5 1 803 81 81 ARG H H 8.208 0.05 1 804 81 81 ARG HA H 4.386 0.05 1 805 81 81 ARG HB2 H 1.85 0.05 1 806 81 81 ARG HB3 H 1.85 0.05 1 807 81 81 ARG HG2 H 1.79 0.05 1 808 81 81 ARG HG3 H 1.79 0.05 1 809 81 81 ARG HD2 H 3.27 0.05 1 810 81 81 ARG HD3 H 3.27 0.05 1 811 81 81 ARG C C 175.520 0.5 1 812 81 81 ARG CA C 55.637 0.5 1 813 81 81 ARG CB C 31.059 0.5 1 814 81 81 ARG CG C 26.977 0.5 1 815 81 81 ARG CD C 43.397 0.5 1 816 81 81 ARG N N 122.307 0.5 1 817 82 82 ALA H H 8.28 0.05 1 818 82 82 ALA HA H 4.302 0.05 1 819 82 82 ALA HB H 1.374 0.05 1 820 82 82 ALA C C 175.788 0.5 1 821 82 82 ALA CA C 52.092 0.5 1 822 82 82 ALA CB C 19.581 0.5 1 823 82 82 ALA N N 126.24 0.5 1 824 83 83 ASP H H 7.945 0.05 1 825 83 83 ASP CA C 51.362 0.5 1 826 83 83 ASP CB C 43.428 0.5 1 827 83 83 ASP N N 112.959 0.5 1 828 84 84 PRO HA H 4.51 0.05 1 829 84 84 PRO CA C 62.687 0.5 1 830 85 85 PRO CB C 32.045 0.5 1 831 85 85 PRO CD C 50.271 0.5 1 832 85 85 PRO CG C 27.377 0.5 1 833 85 85 PRO C C 176.885 0.5 1 834 85 85 PRO HA H 4.51 0.05 1 835 85 85 PRO HB2 H 2.33 0.05 2 836 85 85 PRO HB3 H 1.968 0.05 2 837 85 85 PRO HG2 H 2.007 0.05 1 838 85 85 PRO HG3 H 2.007 0.05 1 839 85 85 PRO HD2 H 4.11 0.05 1 840 85 85 PRO HD3 H 4.11 0.05 1 841 85 85 PRO CA C 62.687 0.5 1 842 86 86 SER H H 8.362 0.05 1 843 86 86 SER HA H 4.466 0.05 1 844 86 86 SER HB2 H 3.956 0.05 2 845 86 86 SER HB3 H 3.81 0.05 2 846 86 86 SER C C 174.773 0.5 1 847 86 86 SER CA C 58.215 0.5 1 848 86 86 SER CB C 63.55 0.5 1 849 86 86 SER N N 116.098 0.5 1 850 87 87 THR H H 8.08 0.05 1 851 87 87 THR HA H 4.239 0.05 1 852 87 87 THR HB H 3.91 0.05 1 853 87 87 THR HG2 H 1.168 0.05 1 854 87 87 THR C C 173.841 0.5 1 855 87 87 THR CA C 62.054 0.5 1 856 87 87 THR CB C 69.565 0.5 1 857 87 87 THR CG2 C 21.737 0.5 1 858 87 87 THR N N 116.438 0.5 1 859 88 88 ASP H H 8.277 0.05 1 860 88 88 ASP HA H 4.627 0.05 1 861 88 88 ASP HB2 H 2.779 0.05 2 862 88 88 ASP HB3 H 2.641 0.05 2 863 88 88 ASP C C 177.154 0.5 1 864 88 88 ASP CA C 53.551 0.5 1 865 88 88 ASP CB C 41.026 0.5 1 866 88 88 ASP N N 123.702 0.5 1 867 89 89 LEU H H 8.502 0.05 1 868 89 89 LEU HA H 3.809 0.05 1 869 89 89 LEU HB2 H 1.571 0.05 2 870 89 89 LEU HB3 H 1.227 0.05 2 871 89 89 LEU HG H 1.603 0.05 1 872 89 89 LEU HD1 H 0.483 0.05 1 873 89 89 LEU HD2 H 0.183 0.05 1 874 89 89 LEU C C 177.589 0.5 1 875 89 89 LEU CA C 57.201 0.5 1 876 89 89 LEU CB C 42.056 0.5 1 877 89 89 LEU CG C 26.098 0.5 1 878 89 89 LEU CD1 C 21.958 0.5 1 879 89 89 LEU CD2 C 21.958 0.5 1 880 89 89 LEU N N 126.91 0.5 1 881 90 90 ASN H H 8.198 0.05 1 882 90 90 ASN HA H 4.357 0.05 1 883 90 90 ASN HB2 H 2.876 0.05 2 884 90 90 ASN HB3 H 2.728 0.05 2 885 90 90 ASN HD21 H 6.703 0.05 2 886 90 90 ASN HD22 H 7.498 0.05 2 887 90 90 ASN C C 176.908 0.5 1 888 90 90 ASN CA C 55.616 0.5 1 889 90 90 ASN CB C 38.833 0.5 1 890 90 90 ASN N N 113.262 0.5 1 891 90 90 ASN ND2 N 113.101 0.5 1 892 91 91 THR H H 7.745 0.05 1 893 91 91 THR HA H 4.21 0.05 1 894 91 91 THR HB H 4.201 0.05 1 895 91 91 THR HG2 H 1.177 0.05 1 896 91 91 THR C C 174.818 0.5 1 897 91 91 THR CA C 62.811 0.5 1 898 91 91 THR CB C 69.6 0.5 1 899 91 91 THR CG2 C 21.493 0.5 1 900 91 91 THR N N 110.203 0.5 1 901 92 92 PHE H H 7.263 0.05 1 902 92 92 PHE HA H 4.843 0.05 1 903 92 92 PHE HB2 H 3.262 0.05 2 904 92 92 PHE HB3 H 3.098 0.05 2 905 92 92 PHE HD1 H 7.165 0.05 1 906 92 92 PHE HD2 H 7.165 0.05 1 907 92 92 PHE HE1 H 7.12 0.05 1 908 92 92 PHE HE2 H 7.12 0.05 1 909 92 92 PHE C C 176.259 0.5 1 910 92 92 PHE CA C 52.766 0.5 1 911 92 92 PHE CB C 42.15 0.5 1 912 92 92 PHE CD1 C 126.405 0.5 1 913 92 92 PHE CD2 C 126.405 0.5 1 914 92 92 PHE CE1 C 125.402 0.5 1 915 92 92 PHE CE2 C 125.402 0.5 1 916 92 92 PHE N N 122.594 0.5 1 917 93 93 THR H H 8.652 0.05 1 918 93 93 THR HA H 4.865 0.05 1 919 93 93 THR HB H 4.591 0.05 1 920 93 93 THR HG2 H 1.422 0.05 1 921 93 93 THR C C 176.229 0.5 1 922 93 93 THR CA C 60.197 0.5 1 923 93 93 THR CB C 71.164 0.5 1 924 93 93 THR CG2 C 21.891 0.5 1 925 93 93 THR N N 110.08 0.5 1 926 94 94 VAL H H 8.878 0.05 1 927 94 94 VAL HA H 3.618 0.05 1 928 94 94 VAL HB H 2.129 0.05 1 929 94 94 VAL HG1 H 1.08 0.05 1 930 94 94 VAL HG2 H 1.08 0.05 1 931 94 94 VAL C C 177.391 0.5 1 932 94 94 VAL CA C 67.602 0.5 1 933 94 94 VAL CB C 31.742 5 1 934 94 94 VAL CG1 C 23.047 0.5 1 935 94 94 VAL CG2 C 21.227 0.5 1 936 94 94 VAL N N 119.926 0.5 1 937 95 95 GLU H H 8.567 0.05 1 938 95 95 GLU HA H 3.938 0.05 1 939 95 95 GLU HB2 H 2.077 0.05 1 940 95 95 GLU HB3 H 2.077 0.05 1 941 95 95 GLU HG2 H 2.455 0.05 1 942 95 95 GLU HG3 H 2.455 0.05 1 943 95 95 GLU C C 179.906 0.5 1 944 95 95 GLU CA C 60.776 0.5 1 945 95 95 GLU CB C 35.316 0.5 1 946 95 95 GLU CG C 37.137 0.5 1 947 95 95 GLU N N 118.413 0.5 1 948 96 96 GLN H H 7.837 0.05 1 949 96 96 GLN HA H 4.123 0.05 1 950 96 96 GLN HB2 H 2.546 0.05 2 951 96 96 GLN HB3 H 1.935 0.05 2 952 96 96 GLN HG2 H 2.512 0.05 1 953 96 96 GLN HG3 H 2.512 0.05 1 954 96 96 GLN HE21 H 7.184 0.05 2 955 96 96 GLN HE22 H 6.696 0.05 2 956 96 96 GLN C C 179.350 0.5 1 957 96 96 GLN CA C 58.945 0.5 1 958 96 96 GLN CB C 28.861 0.5 1 959 96 96 GLN CG C 34.685 0.5 1 960 96 96 GLN N N 120.613 0.5 1 961 96 96 GLN NE2 N 110.144 0.5 1 962 97 97 LEU H H 8.452 0.05 1 963 97 97 LEU HA H 3.982 0.05 1 964 97 97 LEU HB2 H 2.123 0.05 2 965 97 97 LEU HB3 H 1.259 0.05 2 966 97 97 LEU HG H 1.611 0.05 1 967 97 97 LEU HD1 H 0.874 0.05 1 968 97 97 LEU HD2 H 0.874 0.05 1 969 97 97 LEU C C 178.839 0.5 1 970 97 97 LEU CA C 58.48 0.5 1 971 97 97 LEU CB C 42.675 0.5 1 972 97 97 LEU CG C 27.115 0.5 1 973 97 97 LEU CD1 C 24.288 0.5 1 974 97 97 LEU CD2 C 24.288 0.5 1 975 97 97 LEU N N 121.365 0.5 1 976 98 98 LYS H H 8.367 0.05 1 977 98 98 LYS HA H 3.294 0.05 1 978 98 98 LYS HB2 H 1.815 0.05 1 979 98 98 LYS HB3 H 1.815 0.05 1 980 98 98 LYS HG2 H 1.513 0.05 1 981 98 98 LYS HG3 H 1.513 0.05 1 982 98 98 LYS HD2 H 1.824 0.05 1 983 98 98 LYS HD3 H 1.824 0.05 1 984 98 98 LYS HE2 H 2.856 0.05 2 985 98 98 LYS HE3 H 2.75 0.05 2 986 98 98 LYS C C 178.981 0.5 1 987 98 98 LYS CA C 60.492 0.5 1 988 98 98 LYS CB C 32.928 0.5 1 989 98 98 LYS CG C 26.942 0.5 1 990 98 98 LYS CD C 30.282 0.5 1 991 98 98 LYS CE C 41.032 0.5 1 992 98 98 LYS N N 117.707 0.5 1 993 99 99 ALA H H 7.789 0.05 1 994 99 99 ALA HA H 4.219 0.05 1 995 99 99 ALA HB H 1.611 0.05 1 996 99 99 ALA C C 180.850 0.5 1 997 99 99 ALA CA C 55.47 0.5 1 998 99 99 ALA CB C 17.859 0.5 1 999 99 99 ALA N N 122.179 0.5 1 1000 100 100 GLN H H 7.892 0.05 1 1001 100 100 GLN HA H 4.168 0.05 1 1002 100 100 GLN HB2 H 2.337 0.05 1 1003 100 100 GLN HB3 H 2.337 0.05 1 1004 100 100 GLN HG2 H 2.72 0.05 1 1005 100 100 GLN HG3 H 2.72 0.05 1 1006 100 100 GLN HE21 H 6.659 0.05 2 1007 100 100 GLN HE22 H 5.846 0.05 2 1008 100 100 GLN C C 179.317 0.5 1 1009 100 100 GLN CA C 59.053 0.5 1 1010 100 100 GLN CB C 29.035 0.5 1 1011 100 100 GLN CG C 34.646 0.5 1 1012 100 100 GLN N N 118.794 0.5 1 1013 100 100 GLN NE2 N 107.45 0.5 1 1014 101 101 LEU H H 8.358 0.05 1 1015 101 101 LEU HA H 3.81 0.05 1 1016 101 101 LEU HB2 H 1.905 0.05 2 1017 101 101 LEU HB3 H 1.53 0.05 2 1018 101 101 LEU HG H 1.535 0.05 1 1019 101 101 LEU HD1 H 0.607 0.05 1 1020 101 101 LEU HD2 H 0.607 0.05 1 1021 101 101 LEU C C 179.418 0.5 1 1022 101 101 LEU CA C 58.506 0.5 1 1023 101 101 LEU CB C 41.183 0.5 1 1024 101 101 LEU CG C 27.43 0.5 1 1025 101 101 LEU CD1 C 22.001 0.5 1 1026 101 101 LEU CD2 C 22.001 0.5 1 1027 101 101 LEU N N 121.657 0.5 1 1028 102 102 THR H H 8.571 0.05 1 1029 102 102 THR HA H 4.457 0.05 1 1030 102 102 THR HB H 4.23 0.05 1 1031 102 102 THR HG2 H 1.353 0.05 1 1032 102 102 THR C C 178.452 0.5 1 1033 102 102 THR CA C 66.731 0.5 1 1034 102 102 THR CB C 68.412 0.5 1 1035 102 102 THR CG2 C 21.392 0.5 1 1036 102 102 THR N N 117.812 0.5 1 1037 103 103 GLU H H 7.968 0.05 1 1038 103 103 GLU HA H 4.133 0.05 1 1039 103 103 GLU HB2 H 2.269 0.05 1 1040 103 103 GLU HB3 H 2.269 0.05 1 1041 103 103 GLU HG2 H 2.505 0.05 1 1042 103 103 GLU HG3 H 2.505 0.05 1 1043 103 103 GLU C C 177.942 0.5 1 1044 103 103 GLU CA C 59.378 0.5 1 1045 103 103 GLU CB C 29.611 0.5 1 1046 103 103 GLU CG C 36.249 0.5 1 1047 103 103 GLU N N 123.627 0.5 1 1048 104 104 ARG H H 7.406 0.05 1 1049 104 104 ARG HA H 4.363 0.05 1 1050 104 104 ARG HB2 H 2.166 0.05 2 1051 104 104 ARG HB3 H 1.817 0.05 2 1052 104 104 ARG HG2 H 1.825 0.05 1 1053 104 104 ARG HG3 H 1.825 0.05 1 1054 104 104 ARG HD2 H 3.118 0.05 1 1055 104 104 ARG HD3 H 3.118 0.05 1 1056 104 104 ARG C C 176.205 0.5 1 1057 104 104 ARG CA C 56.262 0.5 1 1058 104 104 ARG CB C 31.525 0.5 1 1059 104 104 ARG CG C 27.659 0.5 1 1060 104 104 ARG CD C 43.599 0.5 1 1061 104 104 ARG N N 116.362 0.5 1 1062 105 105 GLY H H 7.941 0.05 1 1063 105 105 GLY HA2 H 4.075 0.05 2 1064 105 105 GLY HA3 H 3.91 0.05 2 1065 105 105 GLY C C 174.307 0.5 1 1066 105 105 GLY CA C 46.098 0.5 1 1067 105 105 GLY N N 109.544 0.5 1 1068 106 106 ILE H H 7.931 0.05 1 1069 106 106 ILE HA H 4.159 0.05 1 1070 106 106 ILE HB H 1.63 0.05 1 1071 106 106 ILE HG2 H 1.026 0.05 1 1072 106 106 ILE HD1 H 1.001 0.05 1 1073 106 106 ILE C C 175.634 0.5 1 1074 106 106 ILE CA C 60.499 0.5 1 1075 106 106 ILE CB C 38.731 0.5 1 1076 106 106 ILE CG1 C 27.553 0.5 1 1077 106 106 ILE CG2 C 18.166 0.5 1 1078 106 106 ILE CD1 C 12.819 0.5 1 1079 106 106 ILE N N 123.211 0.5 1 1080 107 107 THR H H 8.198 0.05 1 1081 107 107 THR HA H 4.053 0.05 1 1082 107 107 THR HB H 3.995 0.05 1 1083 107 107 THR HG2 H 1.111 0.05 1 1084 107 107 THR C C 172.767 0.5 1 1085 107 107 THR CA C 62.089 0.5 1 1086 107 107 THR CB C 69.587 0.5 1 1087 107 107 THR CG2 C 21.566 0.5 1 1088 107 107 THR N N 121.889 0.5 1 1089 108 108 PHE H H 7.132 0.05 1 1090 108 108 PHE HA H 4.344 0.05 1 1091 108 108 PHE HB2 H 2.062 0.05 1 1092 108 108 PHE HB3 H 2.062 0.05 1 1093 108 108 PHE HD1 H 6.942 0.05 1 1094 108 108 PHE HD2 H 6.942 0.05 1 1095 108 108 PHE HE1 H 7.218 0.05 1 1096 108 108 PHE HE2 H 7.218 0.05 1 1097 108 108 PHE C C 176.575 0.5 1 1098 108 108 PHE CA C 54.333 0.5 1 1099 108 108 PHE CB C 41.35 0.5 1 1100 108 108 PHE CD1 C 128.035 0.5 1 1101 108 108 PHE CD2 C 128.035 0.5 1 1102 108 108 PHE CE1 C 127.52 0.5 1 1103 108 108 PHE CE2 C 127.52 0.5 1 1104 108 108 PHE N N 118.068 0.5 1 1105 109 109 LYS H H 8.343 0.05 1 1106 109 109 LYS HA H 4.373 0.05 1 1107 109 109 LYS HB2 H 1.706 0.05 1 1108 109 109 LYS HB3 H 1.706 0.05 1 1109 109 109 LYS HG2 H 1.477 0.05 1 1110 109 109 LYS HG3 H 1.477 0.05 1 1111 109 109 LYS HD2 H 1.806 0.05 1 1112 109 109 LYS HD3 H 1.806 0.05 1 1113 109 109 LYS CA C 56.125 0.5 1 1114 109 109 LYS CB C 33.284 0.5 1 1115 109 109 LYS CG C 24.567 0.5 1 1116 109 109 LYS CD C 29.016 0.5 1 1117 109 109 LYS CE C 41.212 0.5 1 1118 109 109 LYS N N 122.719 0.5 1 1119 110 110 GLN H H 8.08 0.05 1 1120 110 110 GLN CA C 53.688 0.5 1 1121 110 110 GLN CB C 31.194 0.5 1 1122 110 110 GLN N N 121.742 0.5 1 1123 111 111 SER HA H 4.537 0.05 1 1124 111 111 SER HB2 H 4.224 0.05 2 1125 111 111 SER HB3 H 3.853 0.05 2 1126 111 111 SER C C 174.264 0.5 1 1127 111 111 SER CA C 57.031 0.5 1 1128 111 111 SER CB C 62.856 0.5 1 1129 112 112 ALA H H 7.429 0.05 1 1130 112 112 ALA HA H 4.428 0.05 1 1131 112 112 ALA HB H 1.524 0.05 1 1132 112 112 ALA C C 177.614 0.5 1 1133 112 112 ALA CA C 52.978 0.5 1 1134 112 112 ALA CB C 19.535 0.5 1 1135 112 112 ALA N N 125.898 0.5 1 1136 113 113 THR H H 8.513 0.05 1 1137 113 113 THR HA H 4.73 0.05 1 1138 113 113 THR HB H 4.438 0.05 1 1139 113 113 THR HG2 H 1.461 0.05 1 1140 113 113 THR C C 175.108 0.5 1 1141 113 113 THR CA C 60.013 0.5 1 1142 113 113 THR CB C 71.179 0.5 1 1143 113 113 THR CG2 C 22.061 0.5 1 1144 113 113 THR N N 112.291 0.5 1 1145 114 114 LYS H H 8.852 0.05 1 1146 114 114 LYS HA H 3.773 0.05 1 1147 114 114 LYS HB2 H 1.953 0.05 2 1148 114 114 LYS HB3 H 1.745 0.05 2 1149 114 114 LYS HG2 H 1.433 0.05 1 1150 114 114 LYS HG3 H 1.433 0.05 1 1151 114 114 LYS HD2 H 1.905 0.05 1 1152 114 114 LYS HD3 H 1.905 0.05 1 1153 114 114 LYS HE2 H 3.143 0.05 1 1154 114 114 LYS HE3 H 3.143 0.05 1 1155 114 114 LYS C C 177.449 0.5 1 1156 114 114 LYS CA C 61.257 0.5 1 1157 114 114 LYS CB C 32.327 0.5 1 1158 114 114 LYS CG C 25.729 0.5 1 1159 114 114 LYS CD C 30.081 0.5 1 1160 114 114 LYS CE C 42.51 0.5 1 1161 114 114 LYS N N 120.87 0.5 1 1162 115 115 ALA H H 8.329 0.05 1 1163 115 115 ALA HA H 4.053 0.05 1 1164 115 115 ALA HB H 1.449 0.05 1 1165 115 115 ALA C C 181.166 0.5 1 1166 115 115 ALA CA C 55.351 0.5 1 1167 115 115 ALA CB C 18.482 0.5 1 1168 115 115 ALA N N 118.255 0.5 1 1169 116 116 GLU H H 7.551 0.05 1 1170 116 116 GLU HA H 3.986 0.05 1 1171 116 116 GLU HB2 H 2.471 0.05 2 1172 116 116 GLU HB3 H 2.026 0.05 2 1173 116 116 GLU HG2 H 2.392 0.05 1 1174 116 116 GLU HG3 H 2.392 0.05 1 1175 116 116 GLU C C 179.191 0.5 1 1176 116 116 GLU CA C 59.068 0.5 1 1177 116 116 GLU CB C 30.258 0.5 1 1178 116 116 GLU CG C 37.697 0.5 1 1179 116 116 GLU N N 119.187 0.5 1 1180 117 117 LEU H H 8.153 0.05 1 1181 117 117 LEU HA H 4.05 0.05 1 1182 117 117 LEU HB2 H 2.145 0.05 2 1183 117 117 LEU HB3 H 1.155 0.05 2 1184 117 117 LEU HG H 1.189 0.05 1 1185 117 117 LEU HD1 H 0.713 0.05 1 1186 117 117 LEU HD2 H 0.353 0.05 1 1187 117 117 LEU C C 179.281 0.5 1 1188 117 117 LEU CA C 57.601 0.5 1 1189 117 117 LEU CB C 42.122 0.5 1 1190 117 117 LEU CG C 28.698 0.5 1 1191 117 117 LEU CD1 C 22.936 0.5 1 1192 117 117 LEU CD2 C 22.936 0.5 1 1193 117 117 LEU N N 119.479 0.5 1 1194 118 118 ILE H H 8.386 0.05 1 1195 118 118 ILE HA H 3.736 0.05 1 1196 118 118 ILE HB H 1.86 0.05 1 1197 118 118 ILE HG2 H 0.874 0.05 1 1198 118 118 ILE HD1 H 0.835 0.05 1 1199 118 118 ILE C C 179.046 0.5 1 1200 118 118 ILE CA C 65.983 0.5 1 1201 118 118 ILE CB C 38.153 0.5 1 1202 118 118 ILE CG1 C 31.214 0.5 1 1203 118 118 ILE CG2 C 16.89 0.5 1 1204 118 118 ILE CD1 C 16.866 0.5 1 1205 118 118 ILE N N 118.82 0.5 1 1206 119 119 ALA H H 7.506 0.05 1 1207 119 119 ALA HA H 4.268 0.05 1 1208 119 119 ALA HB H 1.566 0.05 1 1209 119 119 ALA C C 179.333 0.5 1 1210 119 119 ALA CA C 54.201 0.5 1 1211 119 119 ALA CB C 18.301 0.5 1 1212 119 119 ALA N N 121.103 0.5 1 1213 120 120 LEU H H 7.49 0.05 1 1214 120 120 LEU HA H 4.271 0.05 1 1215 120 120 LEU HB2 H 2.17 0.05 2 1216 120 120 LEU HB3 H 1.442 0.05 2 1217 120 120 LEU HD1 H 1.055 0.05 1 1218 120 120 LEU HD2 H 1.055 0.05 1 1219 120 120 LEU C C 177.655 0.5 1 1220 120 120 LEU CA C 55.888 0.5 1 1221 120 120 LEU CB C 42.156 0.5 1 1222 120 120 LEU CG C 26.479 0.5 1 1223 120 120 LEU CD1 C 22.353 0.5 1 1224 120 120 LEU CD2 C 22.353 0.5 1 1225 120 120 LEU N N 117.226 0.5 1 1226 121 121 PHE H H 7.692 0.05 1 1227 121 121 PHE HA H 4.15 0.05 1 1228 121 121 PHE HB2 H 3.105 0.05 1 1229 121 121 PHE HB3 H 3.105 0.05 1 1230 121 121 PHE HD1 H 7.402 0.05 1 1231 121 121 PHE HD2 H 7.402 0.05 1 1232 121 121 PHE HE1 H 6.948 0.05 1 1233 121 121 PHE HE2 H 6.948 0.05 1 1234 121 121 PHE C C 175.682 0.5 1 1235 121 121 PHE CA C 59.453 0.5 1 1236 121 121 PHE CB C 39.349 0.5 1 1237 121 121 PHE CD1 C 128.51 0.5 1 1238 121 121 PHE CD2 C 128.51 0.5 1 1239 121 121 PHE CE1 C 127.403 0.5 1 1240 121 121 PHE CE2 C 127.403 0.5 1 1241 121 121 PHE N N 117.291 0.5 1 1242 122 122 ALA H H 7.644 0.05 1 1243 122 122 ALA CA C 50.802 0.5 1 1244 122 122 ALA CB C 18.646 0.5 1 1245 122 122 ALA N N 124.225 0.5 1 1246 123 123 PRO HA H 4.444 0.05 1 1247 123 123 PRO HB2 H 2.333 0.05 2 1248 123 123 PRO HB3 H 1.965 0.05 2 1249 123 123 PRO HD2 H 4.193 0.05 1 1250 123 123 PRO HD3 H 4.193 0.05 1 1251 123 123 PRO C C 176.697 0.5 1 1252 123 123 PRO CA C 62.926 0.5 1 1253 123 123 PRO CB C 32.102 0.5 1 1254 123 123 PRO CG C 27.506 0.5 1 1255 123 123 PRO CD C 50.514 0.5 1 1256 124 124 ALA H H 8.443 0.05 1 1257 124 124 ALA HA H 4.377 0.05 1 1258 124 124 ALA HB H 1.456 0.05 1 1259 124 124 ALA C C 177.669 0.5 1 1260 124 124 ALA CA C 52.384 0.5 1 1261 124 124 ALA CB C 19.395 0.5 1 1262 124 124 ALA N N 124.976 0.5 1 1263 125 125 ASP H H 8.31 0.05 1 1264 125 125 ASP HA H 4.637 0.05 1 1265 125 125 ASP HB2 H 2.721 0.05 1 1266 125 125 ASP HB3 H 2.721 0.05 1 1267 125 125 ASP C C 176.835 0.5 1 1268 125 125 ASP CA C 54.314 0.5 1 1269 125 125 ASP CB C 41.257 0.5 1 1270 125 125 ASP N N 119.866 0.5 1 1271 126 126 GLY H H 8.241 0.05 1 1272 126 126 GLY HA2 H 4.014 0.05 1 1273 126 126 GLY HA3 H 4.014 0.05 1 1274 126 126 GLY C C 174.159 0.5 1 1275 126 126 GLY CA C 45.304 0.5 1 1276 126 126 GLY N N 109.345 0.5 1 1277 127 127 GLU H H 8.236 0.05 1 1278 127 127 GLU CA C 56.468 0.5 1 1279 127 127 GLU CB C 30.35 0.5 1 1280 127 127 GLU N N 120.865 0.5 1 1281 128 128 LYS HA H 4.443 0.05 1 1282 128 128 LYS HB2 H 1.862 0.05 1 1283 128 128 LYS HB3 H 1.862 0.05 1 1284 128 128 LYS C C 176.445 0.5 1 1285 128 128 LYS CA C 55.918 0.5 1 1286 128 128 LYS CB C 33.125 0.5 1 1287 129 129 SER H H 8.38 0.05 1 1288 129 129 SER HA H 4.527 0.05 1 1289 129 129 SER HB2 H 3.938 0.05 1 1290 129 129 SER HB3 H 3.938 0.05 1 1291 129 129 SER C C 174.398 0.5 1 1292 129 129 SER CA C 58.188 0.5 1 1293 129 129 SER CB C 63.74 0.5 1 1294 129 129 SER N N 117.984 0.5 1 1295 130 130 GLU H H 8.412 0.05 1 1296 130 130 GLU HA H 4.398 0.05 1 1297 130 130 GLU HB2 H 2.115 0.05 2 1298 130 130 GLU HB3 H 1.972 0.05 2 1299 130 130 GLU HG2 H 2.304 0.05 1 1300 130 130 GLU HG3 H 2.304 0.05 1 1301 130 130 GLU C C 175.103 0.5 1 1302 130 130 GLU CA C 56.229 0.5 1 1303 130 130 GLU CB C 30.476 0.5 1 1304 130 130 GLU CG C 36.258 0.5 1 1305 130 130 GLU N N 123.647 0.5 1 1306 131 131 ALA H H 7.937 0.05 1 1307 131 131 ALA CA C 53.806 0.5 1 1308 131 131 ALA CB C 20.368 0.5 1 1309 131 131 ALA N N 130.678 0.5 1 stop_ save_