data_6193 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N PSD-95 PDZ3 NMR Assignments, pH 7, 20C ; _BMRB_accession_number 6193 _BMRB_flat_file_name bmr6193.str _Entry_type original _Submission_date 2004-04-26 _Accession_date 2004-04-27 _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 Ukpabi Nkoli . . 2 Sharma Sudhir . . 3 Spaller Mark R. . 4 Tsang Pearl . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 490 "13C chemical shifts" 328 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-01 original author . stop_ _Original_release_date 2004-10-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Letter to the Editor: 1H, 15N and 13C Backbone and Side Chain Assignments of PSD-95 PDZ3 protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15452444 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ukpabi Nkoli . . 2 Sharma Sudhir . . 3 Spaller Mark R. . 4 Tsang Pearl . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 111 _Page_last 112 _Year 2004 _Details . loop_ _Keyword MAGUK NMR PDZ PSD95 'Resonance Assignments' SAP90 stop_ save_ ################################## # Molecular system description # ################################## save_system_PSD-95_PDZ3 _Saveframe_category molecular_system _Mol_system_name 'PSD-95 PDZ3' _Abbreviation_common 'PSD-95 PDZ3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PSD-95 PDZ3' $PSD-95_PDZ3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PSD-95_PDZ3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PSD-95 PDZ3' _Abbreviation_common 'PSD-95 PDZ3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSPEFLGEEDIPREPRRIVI HRGSTGLGFNIVGGEDGEGI FISFILAGGPADLSGELRKG DQILSVNGVDLRNASHEQAA IALKNAGQTVTIIAQYKPEE YSRFEANSR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 1 SER 3 2 PRO 4 3 GLU 5 4 PHE 6 5 LEU 7 6 GLY 8 7 GLU 9 8 GLU 10 9 ASP 11 10 ILE 12 11 PRO 13 12 ARG 14 13 GLU 15 14 PRO 16 15 ARG 17 16 ARG 18 17 ILE 19 18 VAL 20 19 ILE 21 20 HIS 22 21 ARG 23 22 GLY 24 23 SER 25 24 THR 26 25 GLY 27 26 LEU 28 27 GLY 29 28 PHE 30 29 ASN 31 30 ILE 32 31 VAL 33 32 GLY 34 33 GLY 35 34 GLU 36 35 ASP 37 36 GLY 38 37 GLU 39 38 GLY 40 39 ILE 41 40 PHE 42 41 ILE 43 42 SER 44 43 PHE 45 44 ILE 46 45 LEU 47 46 ALA 48 47 GLY 49 48 GLY 50 49 PRO 51 50 ALA 52 51 ASP 53 52 LEU 54 53 SER 55 54 GLY 56 55 GLU 57 56 LEU 58 57 ARG 59 58 LYS 60 59 GLY 61 60 ASP 62 61 GLN 63 62 ILE 64 63 LEU 65 64 SER 66 65 VAL 67 66 ASN 68 67 GLY 69 68 VAL 70 69 ASP 71 70 LEU 72 71 ARG 73 72 ASN 74 73 ALA 75 74 SER 76 75 HIS 77 76 GLU 78 77 GLN 79 78 ALA 80 79 ALA 81 80 ILE 82 81 ALA 83 82 LEU 84 83 LYS 85 84 ASN 86 85 ALA 87 86 GLY 88 87 GLN 89 88 THR 90 89 VAL 91 90 THR 92 91 ILE 93 92 ILE 94 93 ALA 95 94 GLN 96 95 TYR 97 96 LYS 98 97 PRO 99 98 GLU 100 99 GLU 101 100 TYR 102 101 SER 103 102 ARG 104 103 PHE 105 104 GLU 106 105 ALA 107 106 ASN 108 107 SER 109 108 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18516 PDZ3 93.58 103 99.02 99.02 6.03e-64 PDB 1BE9 "The Third Pdz Domain From The Synaptic Protein Psd-95 In Complex With A C-Terminal Peptide Derived From Cript." 100.00 119 99.08 100.00 3.71e-70 PDB 1BFE "The Third Pdz Domain From The Synaptic Protein Psd-95" 100.00 119 99.08 100.00 3.71e-70 PDB 1TP3 "Pdz3 Domain Of Psd-95 Protein Complexed With Kketpv Peptide Ligand" 100.00 119 100.00 100.00 2.56e-70 PDB 1TP5 "Crystal Structure Of Pdz3 Domain Of Psd-95 Protein Complexed With A Peptide Ligand Kketwv" 100.00 119 100.00 100.00 2.56e-70 PDB 1TQ3 "Higher Resolution Crystal Structure Of The Third Pdz Domain Of Post Synaptic Psd-95 Protein" 100.00 119 100.00 100.00 2.56e-70 PDB 3I4W "Crystal Structure Of The Third Pdz Domain Of Psd-95" 93.58 104 98.04 98.04 5.81e-63 PDB 3K82 "Crystal Structure Of The Third Pdz Domain Of Psd-95" 89.91 98 98.98 98.98 7.28e-61 REF XP_005669278 "PREDICTED: disks large homolog 4-like [Sus scrofa]" 95.41 174 97.12 98.08 9.90e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PSD-95_PDZ3 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $PSD-95_PDZ3 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PSD-95_PDZ3 . mM 0.562 0.562 '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.2, Rev 2002.365.14.32' loop_ _Task 'Processing of 2D & 3D data' stop_ _Details 'Delaglio, F., et al., J. Biomol. NMR, 6, 277-293.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX-Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ save_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label $sample_1 save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNHBHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHBHA _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Neutral_pH_20C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 pH pressure 1 . atm temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _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_PSD-95_PDZ3_neutral_pH _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Neutral_pH_20C _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PSD-95 PDZ3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 SER CA C 56.171 0.05 1 2 1 2 SER HA H 4.273 0.015 1 3 1 2 SER CB C 56.463 0.05 1 4 1 2 SER HB2 H 3.814 0.015 1 5 1 2 SER HB3 H 3.688 0.006 1 6 2 3 PRO CA C 60.738 0.057 1 7 2 3 PRO HA H 4.268 0.003 1 8 2 3 PRO C C 173.903 0.002 1 9 2 3 PRO CB C 29.187 0.035 1 10 2 3 PRO HB2 H 2.129 0.004 1 11 2 3 PRO HB3 H 1.709 0.002 1 12 2 3 PRO HG2 H 1.877 0.002 1 13 2 3 PRO HD2 H 3.704 0.005 1 14 2 3 PRO HD3 H 3.592 0.003 1 15 3 4 GLU H H 8.292 0.007 1 16 3 4 GLU N N 120.098 0.025 1 17 3 4 GLU CA C 54.042 0.017 1 18 3 4 GLU HA H 4.005 0.015 1 19 3 4 GLU C C 173.144 0.001 1 20 3 4 GLU CB C 27.420 0.05 1 21 3 4 GLU HB2 H 1.692 0.015 1 22 3 4 GLU HG2 H 2.010 0.005 1 23 3 4 GLU HG3 H 1.940 0.009 1 24 4 5 PHE H H 7.995 0.002 1 25 4 5 PHE N N 120.098 0.04 1 26 4 5 PHE CA C 54.552 0.035 1 27 4 5 PHE HA H 4.531 0.015 1 28 4 5 PHE C C 172.385 0.001 1 29 4 5 PHE CB C 36.648 0.05 1 30 4 5 PHE HB2 H 2.975 0.015 1 31 4 5 PHE HB3 H 2.896 0.015 1 32 5 6 LEU H H 8.099 0.001 1 33 5 6 LEU N N 124.401 0.011 1 34 5 6 LEU CA C 52.183 0.009 1 35 5 6 LEU HA H 4.196 0.015 1 36 5 6 LEU C C 174.500 0.05 1 37 5 6 LEU CB C 39.635 0.05 1 38 5 6 LEU HB2 H 1.416 0.006 1 39 5 6 LEU HD1 H 0.736 0.007 1 40 5 6 LEU HD2 H 0.688 0.015 1 41 5 6 LEU HG H 1.382 0.015 1 42 6 7 GLY H H 7.846 0.005 1 43 6 7 GLY N N 108.791 0.045 1 44 6 7 GLY CA C 42.308 0.05 1 45 6 7 GLY HA2 H 3.768 0.004 1 46 6 7 GLY C C 171.284 0.05 1 47 7 8 GLU H H 8.276 0.002 1 48 7 8 GLU N N 120.294 0.04 1 49 7 8 GLU CA C 54.072 0.011 1 50 7 8 GLU HA H 4.119 0.004 1 51 7 8 GLU C C 174.327 0.010 1 52 7 8 GLU CB C 27.533 0.05 1 53 7 8 GLU HB2 H 1.966 0.009 1 54 7 8 GLU HB3 H 1.790 0.002 1 55 7 8 GLU HG2 H 2.147 0.015 1 56 8 9 GLU H H 8.630 0.005 1 57 8 9 GLU N N 120.342 0.057 1 58 8 9 GLU CA C 54.169 0.05 1 59 8 9 GLU HA H 4.095 0.015 1 60 8 9 GLU C C 173.373 0.001 1 61 8 9 GLU CB C 27.317 0.05 1 62 8 9 GLU HB2 H 1.918 0.015 1 63 8 9 GLU HB3 H 1.790 0.015 1 64 8 9 GLU HG2 H 2.123 0.001 1 65 9 10 ASP H H 8.214 0.004 1 66 9 10 ASP N N 119.870 0.025 1 67 9 10 ASP CA C 51.348 0.104 1 68 9 10 ASP HA H 4.481 0.015 1 69 9 10 ASP C C 172.697 0.05 1 70 9 10 ASP CB C 38.190 0.05 1 71 9 10 ASP HB2 H 2.558 0.015 1 72 9 10 ASP HB3 H 2.462 0.015 1 73 10 11 ILE H H 7.590 0.003 1 74 10 11 ILE N N 122.438 0.04 1 75 10 11 ILE CA C 55.586 0.019 1 76 10 11 ILE HA H 4.160 0.015 1 77 10 11 ILE CB C 36.096 0.062 1 78 10 11 ILE HB H 1.443 0.004 1 79 10 11 ILE HG2 H 0.355 0.005 1 80 10 11 ILE HG13 H 0.711 0.004 1 81 11 12 PRO CA C 60.696 0.086 1 82 11 12 PRO HA H 4.360 0.005 1 83 11 12 PRO C C 174.996 0.001 1 84 11 12 PRO CB C 29.809 0.043 1 85 11 12 PRO HB2 H 2.394 0.003 1 86 11 12 PRO HB3 H 1.805 0.003 1 87 11 12 PRO HG2 H 1.907 0.006 1 88 11 12 PRO HD2 H 3.803 0.015 1 89 11 12 PRO HD3 H 3.417 0.015 1 90 12 13 ARG H H 8.819 0.003 1 91 12 13 ARG N N 119.377 0.035 1 92 12 13 ARG CA C 52.433 0.077 1 93 12 13 ARG HA H 4.493 0.003 1 94 12 13 ARG C C 172.579 0.05 1 95 12 13 ARG CB C 27.747 0.054 1 96 12 13 ARG HB2 H 2.208 0.006 1 97 12 13 ARG HB3 H 1.786 0.005 1 98 12 13 ARG CG C 24.740 0.05 1 99 12 13 ARG HG2 H 1.751 0.001 1 100 12 13 ARG CD C 39.930 0.030 1 101 12 13 ARG HD2 H 3.240 0.007 1 102 12 13 ARG NE N 83.929 0.04 1 103 12 13 ARG HE H 7.443 0.003 1 104 13 14 GLU H H 7.642 0.003 1 105 13 14 GLU N N 119.331 0.043 1 106 13 14 GLU CA C 52.532 0.058 1 107 13 14 GLU HA H 4.542 0.002 1 108 13 14 GLU HB2 H 2.018 0.001 1 109 13 14 GLU HB3 H 1.827 0.001 1 110 13 14 GLU HG2 H 2.210 0.015 1 111 14 15 PRO CA C 60.653 0.060 1 112 14 15 PRO HA H 4.511 0.006 1 113 14 15 PRO C C 173.193 0.002 1 114 14 15 PRO CB C 28.686 0.05 1 115 14 15 PRO HB2 H 1.737 0.003 1 116 14 15 PRO HB3 H 1.545 0.006 1 117 15 16 ARG H H 9.280 0.005 1 118 15 16 ARG N N 122.078 0.04 1 119 15 16 ARG CA C 51.615 0.043 1 120 15 16 ARG HA H 4.607 0.015 1 121 15 16 ARG C C 173.217 0.05 1 122 15 16 ARG CB C 29.068 0.032 1 123 15 16 ARG HB2 H 1.604 0.015 1 124 15 16 ARG HB3 H 1.502 0.001 1 125 15 16 ARG CG C 22.671 0.05 1 126 15 16 ARG HG2 H 1.375 0.015 1 127 15 16 ARG CD C 40.669 0.003 1 128 15 16 ARG HD2 H 3.144 0.002 1 129 15 16 ARG HD3 H 2.915 0.001 1 130 15 16 ARG NE N 81.822 0.04 1 131 15 16 ARG HE H 7.302 0.004 1 132 16 17 ARG H H 8.319 0.003 1 133 16 17 ARG N N 121.855 0.021 1 134 16 17 ARG CA C 52.637 0.05 1 135 16 17 ARG HA H 4.799 0.005 1 136 16 17 ARG C C 172.737 0.002 1 137 16 17 ARG CB C 28.803 0.05 1 138 16 17 ARG HB2 H 1.581 0.004 1 139 16 17 ARG HB3 H 1.384 0.015 1 140 16 17 ARG CG C 24.206 0.05 1 141 16 17 ARG HG2 H 1.137 0.015 1 142 16 17 ARG HG3 H 1.085 0.015 1 143 16 17 ARG CD C 40.719 0.05 1 144 16 17 ARG HD2 H 2.932 0.015 1 145 16 17 ARG NE N 83.880 0.04 1 146 16 17 ARG HE H 7.043 0.002 1 147 17 18 ILE H H 9.464 0.003 1 148 17 18 ILE N N 130.434 0.026 1 149 17 18 ILE CA C 58.271 0.029 1 150 17 18 ILE HA H 4.155 0.001 1 151 17 18 ILE C C 170.652 0.002 1 152 17 18 ILE CB C 39.895 0.045 1 153 17 18 ILE HB H 1.382 0.003 1 154 17 18 ILE HG2 H 0.609 0.015 1 155 18 19 VAL H H 8.577 0.002 1 156 18 19 VAL N N 127.129 0.010 1 157 18 19 VAL CA C 58.362 0.029 1 158 18 19 VAL HA H 4.781 0.015 1 159 18 19 VAL C C 173.082 0.001 1 160 18 19 VAL CB C 30.030 0.05 1 161 18 19 VAL HB H 1.674 0.003 1 162 18 19 VAL HG1 H 0.720 0.015 1 163 18 19 VAL HG2 H 0.396 0.015 1 164 19 20 ILE H H 8.914 0.003 1 165 19 20 ILE N N 125.437 0.016 1 166 19 20 ILE CA C 55.883 0.028 1 167 19 20 ILE HA H 4.338 0.004 1 168 19 20 ILE C C 170.862 0.008 1 169 19 20 ILE CB C 38.557 0.05 1 170 19 20 ILE HB H 1.537 0.015 1 171 19 20 ILE HG2 H 0.711 0.015 1 172 19 20 ILE HG13 H 0.991 0.015 1 173 20 21 HIS H H 8.508 0.007 1 174 20 21 HIS N N 124.353 0.046 1 175 20 21 HIS CA C 51.623 0.031 1 176 20 21 HIS HA H 5.115 0.004 1 177 20 21 HIS C C 171.972 0.007 1 178 20 21 HIS CB C 27.437 0.05 1 179 20 21 HIS HB2 H 2.934 0.002 1 180 20 21 HIS HB3 H 2.863 0.014 1 181 21 22 ARG H H 6.634 0.015 1 182 21 22 ARG N N 108.600 0.029 1 183 21 22 ARG CA C 54.937 0.05 1 184 21 22 ARG HA H 3.640 0.002 1 185 21 22 ARG C C 172.650 0.05 1 186 21 22 ARG CB C 28.958 0.05 1 187 21 22 ARG HB2 H 1.620 0.006 1 188 21 22 ARG CD C 40.211 0.002 1 189 21 22 ARG NE N 81.452 0.04 1 190 21 22 ARG HE H 6.631 0.006 1 191 22 23 GLY H H 7.696 0.004 1 192 22 23 GLY N N 112.251 0.021 1 193 22 23 GLY CA C 41.816 0.044 1 194 22 23 GLY HA2 H 4.497 0.005 1 195 22 23 GLY HA3 H 3.821 0.003 1 196 23 24 SER CA C 58.052 0.018 1 197 23 24 SER HA H 4.157 0.005 1 198 23 24 SER CB C 60.138 0.112 1 199 23 24 SER HB2 H 3.841 0.005 1 200 24 25 THR H H 7.938 0.005 1 201 24 25 THR N N 109.815 0.073 1 202 24 25 THR CA C 53.946 0.05 1 203 24 25 THR HA H 4.417 0.005 1 204 24 25 THR C C 173.130 0.015 1 205 24 25 THR CB C 66.378 0.076 1 206 24 25 THR HB H 4.352 0.001 1 207 24 25 THR HG2 H 0.981 0.001 1 208 25 26 GLY H H 7.655 0.003 1 209 25 26 GLY N N 108.791 0.016 1 210 25 26 GLY CA C 42.182 0.074 1 211 25 26 GLY HA2 H 4.343 0.002 1 212 25 26 GLY HA3 H 3.620 0.013 1 213 25 26 GLY C C 171.416 0.004 1 214 26 27 LEU H H 8.799 0.008 1 215 26 27 LEU N N 120.464 0.055 1 216 26 27 LEU CA C 52.693 0.023 1 217 26 27 LEU HA H 3.996 0.015 1 218 26 27 LEU C C 174.166 0.008 1 219 26 27 LEU CB C 39.738 0.05 1 220 26 27 LEU HB2 H 1.266 0.005 1 221 26 27 LEU HB3 H 1.125 0.001 1 222 27 28 GLY H H 8.358 0.003 1 223 27 28 GLY N N 102.3 0.033 1 224 27 28 GLY CA C 43.341 0.031 1 225 27 28 GLY HA2 H 4.072 0.005 1 226 27 28 GLY HA3 H 3.704 0.002 1 227 27 28 GLY C C 172.555 0.005 1 228 28 29 PHE H H 7.082 0.002 1 229 28 29 PHE N N 114.410 0.020 1 230 28 29 PHE CA C 53.341 0.032 1 231 28 29 PHE HA H 5.249 0.001 1 232 28 29 PHE C C 169.674 0.004 1 233 28 29 PHE CB C 38.421 0.05 1 234 28 29 PHE HB2 H 3.284 0.001 1 235 28 29 PHE HB3 H 2.765 0.006 1 236 29 30 ASN H H 8.653 0.005 1 237 29 30 ASN N N 118.277 0.045 1 238 29 30 ASN CA C 48.345 0.011 1 239 29 30 ASN HA H 5.204 0.002 1 240 29 30 ASN C C 171.834 0.008 1 241 29 30 ASN CB C 38.486 0.009 1 242 29 30 ASN HB2 H 2.923 0.002 1 243 29 30 ASN HB3 H 2.627 0.002 1 244 29 30 ASN CG C 173.313 0.005 1 245 29 30 ASN ND2 N 110.572 0.017 1 246 29 30 ASN HD21 H 7.249 0.004 1 247 29 30 ASN HD22 H 6.707 0.001 1 248 30 31 ILE H H 8.297 0.003 1 249 30 31 ILE N N 111.087 0.021 1 250 30 31 ILE CA C 55.972 0.051 1 251 30 31 ILE HA H 5.738 0.006 1 252 30 31 ILE C C 173.121 0.002 1 253 30 31 ILE CB C 40.069 0.05 1 254 30 31 ILE HB H 1.636 0.003 1 255 30 31 ILE HG2 H 0.725 0.015 1 256 30 31 ILE HD1 H 0.333 0.015 1 257 31 32 VAL H H 9.100 0.003 1 258 31 32 VAL N N 115.541 0.037 1 259 31 32 VAL CA C 56.837 0.028 1 260 31 32 VAL HA H 4.561 0.004 1 261 31 32 VAL C C 170.823 0.004 1 262 31 32 VAL CB C 33.546 0.05 1 263 31 32 VAL HB H 2.035 0.001 1 264 31 32 VAL HG2 H 0.571 0.015 1 265 32 33 GLY H H 8.315 0.004 1 266 32 33 GLY N N 107.149 0.033 1 267 32 33 GLY CA C 41.351 0.062 1 268 32 33 GLY HA2 H 4.897 0.015 1 269 32 33 GLY HA3 H 4.033 0.002 1 270 32 33 GLY C C 172.496 0.001 1 271 33 34 GLY H H 8.225 0.008 1 272 33 34 GLY N N 106.910 0.044 1 273 33 34 GLY CA C 43.050 0.045 1 274 33 34 GLY HA2 H 4.056 0.003 1 275 33 34 GLY HA3 H 3.922 0.001 1 276 33 34 GLY C C 172.500 0.001 1 277 34 35 GLU H H 8.963 0.005 1 278 34 35 GLU N N 121.875 0.010 1 279 34 35 GLU CA C 53.907 0.068 1 280 34 35 GLU HA H 4.352 0.005 1 281 34 35 GLU C C 174.135 0.002 1 282 34 35 GLU CB C 27.487 0.05 1 283 34 35 GLU HB2 H 1.982 0.005 1 284 34 35 GLU HB3 H 1.884 0.003 1 285 34 35 GLU HG2 H 2.216 0.002 1 286 34 35 GLU HG3 H 2.160 0.001 1 287 35 36 ASP H H 9.140 0.003 1 288 35 36 ASP N N 120.971 0.013 1 289 35 36 ASP CA C 52.022 0.036 1 290 35 36 ASP HA H 4.381 0.004 1 291 35 36 ASP C C 173.667 0.006 1 292 35 36 ASP CB C 37.809 0.05 1 293 35 36 ASP HB2 H 2.709 0.003 1 294 35 36 ASP HB3 H 2.463 0.003 1 295 36 37 GLY H H 8.319 0.003 1 296 36 37 GLY N N 106.746 0.011 1 297 36 37 GLY CA C 43.494 0.089 1 298 36 37 GLY HA2 H 3.903 0.002 1 299 36 37 GLY HA3 H 3.621 0.004 1 300 36 37 GLY C C 172.680 0.006 1 301 37 38 GLU H H 8.457 0.005 1 302 37 38 GLU N N 118.541 0.047 1 303 37 38 GLU CA C 54.547 0.060 1 304 37 38 GLU HA H 4.236 0.004 1 305 37 38 GLU C C 173.700 0.009 1 306 37 38 GLU CB C 27.065 0.05 1 307 37 38 GLU HB2 H 2.124 0.001 1 308 37 38 GLU HG2 H 2.401 0.015 1 309 38 39 GLY H H 8.245 0.002 1 310 38 39 GLY N N 108.349 0.042 1 311 38 39 GLY CA C 41.479 0.072 1 312 38 39 GLY HA2 H 4.101 0.005 1 313 38 39 GLY HA3 H 3.490 0.003 1 314 38 39 GLY C C 168.655 0.002 1 315 39 40 ILE H H 8.279 0.003 1 316 39 40 ILE N N 118.790 0.025 1 317 39 40 ILE CA C 54.223 0.073 1 318 39 40 ILE HA H 4.606 0.007 1 319 39 40 ILE C C 172.041 0.005 1 320 39 40 ILE CB C 33.921 0.05 1 321 39 40 ILE HB H 1.905 0.005 1 322 39 40 ILE HG2 H 0.545 0.015 1 323 39 40 ILE HG12 H 0.545 0.015 1 324 39 40 ILE HD1 H 0.348 0.015 1 325 40 41 PHE H H 8.892 0.004 1 326 40 41 PHE N N 123.271 0.011 1 327 40 41 PHE CA C 52.434 0.112 1 328 40 41 PHE HA H 5.437 0.015 1 329 40 41 PHE C C 172.911 0.007 1 330 40 41 PHE CB C 41.336 0.05 1 331 40 41 PHE HB2 H 2.530 0.015 1 332 40 41 PHE HB3 H 2.369 0.015 1 333 41 42 ILE H H 8.826 0.002 1 334 41 42 ILE N N 119.593 0.051 1 335 41 42 ILE CA C 58.520 0.171 1 336 41 42 ILE HA H 4.330 0.010 1 337 41 42 ILE C C 172.516 0.004 1 338 41 42 ILE CB C 33.823 0.05 1 339 41 42 ILE HB H 1.957 0.001 1 340 41 42 ILE HG2 H 0.524 0.015 1 341 41 42 ILE HG12 H 0.519 0.015 1 342 41 42 ILE HD1 H 0.011 0.015 1 343 42 43 SER H H 8.558 0.004 1 344 42 43 SER N N 120.599 0.040 1 345 42 43 SER CA C 54.564 0.048 1 346 42 43 SER HA H 4.726 0.001 1 347 42 43 SER C C 172.671 0.006 1 348 42 43 SER CB C 62.916 0.05 1 349 42 43 SER HB2 H 3.978 0.003 1 350 42 43 SER HB3 H 3.564 0.004 1 351 43 44 PHE H H 7.098 0.002 1 352 43 44 PHE N N 120.980 0.012 1 353 43 44 PHE CA C 55.689 0.049 1 354 43 44 PHE HA H 4.464 0.005 1 355 43 44 PHE C C 170.117 0.006 1 356 43 44 PHE CB C 40.053 0.05 1 357 43 44 PHE HB2 H 3.316 0.005 1 358 43 44 PHE HB3 H 2.411 0.002 1 359 44 45 ILE H H 7.899 0.002 1 360 44 45 ILE N N 127.230 0.037 1 361 44 45 ILE CA C 56.278 0.100 1 362 44 45 ILE HA H 4.014 0.004 1 363 44 45 ILE C C 170.873 0.001 1 364 44 45 ILE CB C 35.836 0.05 1 365 44 45 ILE HB H 1.444 0.015 1 366 44 45 ILE HG2 H 0.534 0.015 1 367 44 45 ILE HG12 H 0.532 0.015 1 368 44 45 ILE HD1 H 0.315 0.015 1 369 45 46 LEU H H 7.374 0.002 1 370 45 46 LEU N N 126.919 0.019 1 371 45 46 LEU CA C 52.256 0.042 1 372 45 46 LEU HA H 3.864 0.004 1 373 45 46 LEU C C 174.314 0.003 1 374 45 46 LEU CB C 39.845 0.05 1 375 45 46 LEU HB2 H 1.504 0.006 1 376 45 46 LEU HB3 H 1.290 0.004 1 377 45 46 LEU HD1 H 0.928 0.015 1 378 45 46 LEU HD2 H 0.815 0.015 1 379 45 46 LEU HG H 1.423 0.015 1 380 46 47 ALA H H 8.867 0.003 1 381 46 47 ALA N N 120.585 13.573 1 382 46 47 ALA CA C 50.892 0.240 1 383 46 47 ALA HA H 3.964 0.006 1 384 46 47 ALA C C 176.387 0.002 1 385 46 47 ALA CB C 14.836 0.05 1 386 46 47 ALA HB H 1.251 0.002 1 387 47 48 GLY H H 10.470 0.002 1 388 47 48 GLY N N 113.692 0.015 1 389 47 48 GLY CA C 42.490 0.043 1 390 47 48 GLY HA2 H 4.063 0.005 1 391 47 48 GLY HA3 H 3.531 0.004 1 392 47 48 GLY C C 171.593 0.004 1 393 48 49 GLY H H 7.600 0.002 1 394 48 49 GLY N N 105.791 0.024 1 395 48 49 GLY CA C 42.467 0.046 1 396 48 49 GLY HA2 H 4.386 0.003 1 397 48 49 GLY HA3 H 3.659 0.004 1 398 49 50 PRO CA C 63.136 0.066 1 399 49 50 PRO HA H 4.096 0.005 1 400 49 50 PRO C C 176.370 0.002 1 401 49 50 PRO CB C 29.463 0.027 1 402 49 50 PRO HB2 H 2.524 0.001 1 403 49 50 PRO HB3 H 1.974 0.226 1 404 49 50 PRO HG2 H 1.914 0.007 1 405 50 51 ALA H H 7.404 0.002 1 406 50 51 ALA N N 117.599 0.016 1 407 50 51 ALA CA C 51.619 0.012 1 408 50 51 ALA HA H 4.077 0.001 1 409 50 51 ALA C C 176.716 0.002 1 410 50 51 ALA CB C 16.194 0.05 1 411 50 51 ALA HB H 1.394 0.002 1 412 51 52 ASP H H 8.738 0.002 1 413 51 52 ASP N N 123.271 0.012 1 414 51 52 ASP CA C 53.863 0.020 1 415 51 52 ASP HA H 4.155 0.015 1 416 51 52 ASP C C 174.891 0.004 1 417 51 52 ASP CB C 39.911 0.05 1 418 51 52 ASP HB2 H 2.688 0.001 1 419 52 53 LEU H H 8.173 0.002 1 420 52 53 LEU N N 116.989 0.025 1 421 52 53 LEU CA C 54.336 0.021 1 422 52 53 LEU HA H 3.877 0.001 1 423 52 53 LEU C C 176.536 0.008 1 424 52 53 LEU CB C 38.573 0.05 1 425 52 53 LEU HB2 H 1.578 0.015 1 426 52 53 LEU HB3 H 1.377 0.005 1 427 53 54 SER H H 7.633 0.002 1 428 53 54 SER N N 112.211 0.030 1 429 53 54 SER CA C 57.184 0.046 1 430 53 54 SER HA H 4.240 0.005 1 431 53 54 SER C C 173.482 0.004 1 432 53 54 SER CB C 60.574 0.027 1 433 53 54 SER HB2 H 4.012 0.004 1 434 53 54 SER HB3 H 3.823 0.004 1 435 54 55 GLY H H 7.440 0.002 1 436 54 55 GLY N N 107.276 0.017 1 437 54 55 GLY CA C 43.762 0.025 1 438 54 55 GLY HA2 H 3.869 0.001 1 439 54 55 GLY C C 172.062 0.007 1 440 55 56 GLU H H 7.671 0.003 1 441 55 56 GLU N N 117.572 0.015 1 442 55 56 GLU CA C 54.843 0.018 1 443 55 56 GLU HA H 4.136 0.002 1 444 55 56 GLU C C 173.349 0.003 1 445 55 56 GLU CB C 30.022 0.05 1 446 55 56 GLU HB2 H 1.997 0.001 1 447 55 56 GLU HB3 H 1.524 0.004 1 448 55 56 GLU HG2 H 2.153 0.015 1 449 56 57 LEU H H 7.839 0.002 1 450 56 57 LEU N N 119.291 0.019 1 451 56 57 LEU CA C 51.250 0.041 1 452 56 57 LEU HA H 4.050 0.003 1 453 56 57 LEU C C 172.571 0.002 1 454 56 57 LEU CB C 42.152 0.034 1 455 56 57 LEU HB2 H 1.092 0.004 1 456 56 57 LEU HB3 H 0.921 0.015 1 457 56 57 LEU HD1 H 0.331 0.015 1 458 56 57 LEU HD2 H 0.236 0.015 1 459 56 57 LEU HG H 0.934 0.015 1 460 57 58 ARG H H 9.202 0.005 1 461 57 58 ARG N N 120.950 0.012 1 462 57 58 ARG CA C 50.798 0.051 1 463 57 58 ARG HA H 4.231 0.005 1 464 57 58 ARG C C 172.208 0.05 1 465 57 58 ARG CB C 30.980 0.045 1 466 57 58 ARG HB2 H 1.425 0.003 1 467 57 58 ARG HB3 H 1.266 0.002 1 468 57 58 ARG CG C 22.987 0.05 1 469 57 58 ARG HG2 H 1.163 0.001 1 470 57 58 ARG HG3 H 0.975 0.015 1 471 57 58 ARG CD C 40.102 0.045 1 472 57 58 ARG HD2 H 2.540 0.015 1 473 57 58 ARG HD3 H 2.412 0.005 1 474 57 58 ARG NE N 83.978 0.04 1 475 57 58 ARG HE H 6.833 0.002 1 476 58 59 LYS H H 8.100 0.003 1 477 58 59 LYS N N 119.965 0.024 1 478 58 59 LYS CA C 54.559 0.044 1 479 58 59 LYS HA H 3.574 0.005 1 480 58 59 LYS C C 174.491 0.004 1 481 58 59 LYS CB C 29.010 0.029 1 482 58 59 LYS HB2 H 1.330 0.001 1 483 58 59 LYS HG2 H 1.172 0.002 1 484 58 59 LYS HD2 H 1.357 0.015 1 485 58 59 LYS HE2 H 2.895 0.015 1 486 59 60 GLY H H 8.351 0.004 1 487 59 60 GLY N N 114.198 0.022 1 488 59 60 GLY CA C 42.199 0.044 1 489 59 60 GLY HA2 H 3.859 0.006 1 490 59 60 GLY HA3 H 2.697 0.003 1 491 59 60 GLY C C 170.230 0.002 1 492 60 61 ASP H H 7.748 0.003 1 493 60 61 ASP N N 118.487 0.022 1 494 60 61 ASP CA C 52.807 0.042 1 495 60 61 ASP HA H 5.011 0.005 1 496 60 61 ASP C C 173.322 0.003 1 497 60 61 ASP CB C 39.352 0.020 1 498 60 61 ASP HB2 H 2.700 0.002 1 499 60 61 ASP HB3 H 1.731 0.008 1 500 61 62 GLN H H 9.279 0.003 1 501 61 62 GLN N N 122.996 0.032 1 502 61 62 GLN CA C 50.821 0.065 1 503 61 62 GLN HA H 4.380 0.004 1 504 61 62 GLN C C 174.156 0.001 1 505 61 62 GLN CB C 26.566 0.05 1 506 61 62 GLN HB2 H 1.677 0.001 1 507 61 62 GLN HB3 H 1.395 0.003 1 508 61 62 GLN CG C 30.550 0.05 1 509 61 62 GLN HG2 H 1.480 0.015 1 510 61 62 GLN CD C 175.697 0.011 1 511 61 62 GLN NE2 N 108.074 0.016 1 512 61 62 GLN HE21 H 7.334 0.003 1 513 61 62 GLN HE22 H 6.721 0.002 1 514 62 63 ILE H H 8.421 0.002 1 515 62 63 ILE N N 124.692 0.043 1 516 62 63 ILE CA C 58.307 0.036 1 517 62 63 ILE HA H 3.754 0.004 1 518 62 63 ILE C C 171.653 0.003 1 519 62 63 ILE CB C 34.757 0.061 1 520 62 63 ILE HB H 1.392 0.001 1 521 62 63 ILE HG2 H 0.514 0.001 1 522 63 64 LEU H H 9.157 0.003 1 523 63 64 LEU N N 127.791 0.025 1 524 63 64 LEU CA C 53.416 0.051 1 525 63 64 LEU HA H 4.032 0.005 1 526 63 64 LEU C C 174.952 0.002 1 527 63 64 LEU CB C 38.383 0.05 1 528 63 64 LEU HB2 H 1.453 0.002 1 529 63 64 LEU HB3 H 1.179 0.015 1 530 63 64 LEU HD1 H 0.678 0.015 1 531 63 64 LEU HD2 H 0.494 0.015 1 532 63 64 LEU HG H 1.396 0.015 1 533 64 65 SER H H 7.497 0.003 1 534 64 65 SER N N 108.400 0.036 1 535 64 65 SER CA C 54.260 0.044 1 536 64 65 SER HA H 5.028 0.004 1 537 64 65 SER C C 170.193 0.009 1 538 64 65 SER CB C 62.441 0.032 1 539 64 65 SER HB2 H 3.641 0.003 1 540 64 65 SER HB3 H 3.186 0.008 1 541 65 66 VAL H H 7.903 0.002 1 542 65 66 VAL N N 117.994 0.025 1 543 65 66 VAL CA C 57.460 0.027 1 544 65 66 VAL HA H 4.500 0.001 1 545 65 66 VAL C C 171.638 0.002 1 546 65 66 VAL CB C 32.084 0.05 1 547 65 66 VAL HB H 1.543 0.002 1 548 65 66 VAL HG1 H 0.631 0.015 1 549 66 67 ASN H H 9.765 0.001 1 550 66 67 ASN N N 128.635 0.025 1 551 66 67 ASN CA C 51.240 0.049 1 552 66 67 ASN HA H 4.287 0.003 1 553 66 67 ASN C C 172.099 0.002 1 554 66 67 ASN CB C 33.239 0.029 1 555 66 67 ASN HB2 H 3.095 0.010 1 556 66 67 ASN HB3 H 2.835 0.002 1 557 66 67 ASN CG C 173.851 0.018 1 558 66 67 ASN ND2 N 110.872 0.025 1 559 66 67 ASN HD21 H 7.677 0.003 1 560 66 67 ASN HD22 H 6.733 0.005 1 561 67 68 GLY H H 8.413 0.002 1 562 67 68 GLY N N 102.138 0.04 1 563 67 68 GLY CA C 42.419 0.023 1 564 67 68 GLY HA2 H 4.010 0.003 1 565 67 68 GLY HA3 H 3.392 0.003 1 566 67 68 GLY C C 171.066 0.006 1 567 68 69 VAL H H 8.133 0.002 1 568 68 69 VAL N N 123.812 0.019 1 569 68 69 VAL CA C 59.824 0.038 1 570 68 69 VAL HA H 3.764 0.001 1 571 68 69 VAL C C 172.332 0.002 1 572 68 69 VAL CB C 28.864 0.05 1 573 68 69 VAL HB H 2.092 0.002 1 574 68 69 VAL HG1 H 0.830 0.015 1 575 68 69 VAL HG2 H 0.683 0.015 1 576 69 70 ASP H H 8.452 0.002 1 577 69 70 ASP N N 127.017 0.036 1 578 69 70 ASP CA C 52.262 0.018 1 579 69 70 ASP HA H 4.212 0.002 1 580 69 70 ASP C C 174.002 0.004 1 581 69 70 ASP CB C 38.674 0.028 1 582 69 70 ASP HB2 H 2.688 0.001 1 583 69 70 ASP HB3 H 2.636 0.002 1 584 70 71 LEU H H 8.782 0.002 1 585 70 71 LEU N N 127.161 0.018 1 586 70 71 LEU CA C 50.483 0.064 1 587 70 71 LEU HA H 4.507 0.008 1 588 70 71 LEU C C 176.235 0.002 1 589 70 71 LEU CB C 40.122 0.05 1 590 70 71 LEU HB2 H 1.556 0.004 1 591 70 71 LEU HB3 H 1.069 0.001 1 592 70 71 LEU HD1 H 0.554 0.015 1 593 70 71 LEU HD2 H 0.475 0.015 1 594 70 71 LEU HG H 1.087 0.015 1 595 71 72 ARG H H 8.644 0.002 1 596 71 72 ARG N N 124.313 0.025 1 597 71 72 ARG CA C 58.213 0.046 1 598 71 72 ARG HA H 3.773 0.006 1 599 71 72 ARG C C 172.705 0.05 1 600 71 72 ARG CB C 27.098 0.024 1 601 71 72 ARG HB2 H 1.794 0.015 1 602 71 72 ARG HB3 H 1.655 0.015 1 603 71 72 ARG CG C 26.023 0.05 1 604 71 72 ARG HG2 H 1.439 0.015 1 605 71 72 ARG CD C 40.599 0.020 1 606 71 72 ARG HD2 H 3.117 0.003 1 607 71 72 ARG NE N 84.028 0.04 1 608 71 72 ARG HE H 7.765 0.004 1 609 72 73 ASN H H 8.388 0.004 1 610 72 73 ASN N N 113.471 0.035 1 611 72 73 ASN CA C 48.965 0.037 1 612 72 73 ASN HA H 4.847 0.003 1 613 72 73 ASN C C 171.780 0.003 1 614 72 73 ASN CB C 36.518 0.030 1 615 72 73 ASN HB2 H 2.816 0.002 1 616 72 73 ASN HB3 H 2.313 0.003 1 617 72 73 ASN CG C 174.873 0.010 1 618 72 73 ASN ND2 N 111.645 0.029 1 619 72 73 ASN HD21 H 7.491 0.003 1 620 72 73 ASN HD22 H 6.702 0.003 1 621 73 74 ALA H H 6.678 0.001 1 622 73 74 ALA N N 121.673 0.031 1 623 73 74 ALA CA C 49.162 0.027 1 624 73 74 ALA HA H 4.255 0.015 1 625 73 74 ALA C C 174.218 0.005 1 626 73 74 ALA CB C 18.111 0.05 1 627 73 74 ALA HB H 1.273 0.015 1 628 74 75 SER H H 8.141 0.001 1 629 74 75 SER N N 113.694 0.019 1 630 74 75 SER CA C 53.640 0.063 1 631 74 75 SER HA H 4.900 0.006 1 632 74 75 SER C C 172.502 0.05 1 633 74 75 SER CB C 62.761 0.069 1 634 74 75 SER HB2 H 4.351 0.005 1 635 74 75 SER HB3 H 3.928 0.007 1 636 75 76 HIS H H 8.902 0.005 1 637 75 76 HIS N N 120.840 0.025 1 638 75 76 HIS CA C 58.514 0.036 1 639 75 76 HIS HA H 3.706 0.009 1 640 75 76 HIS C C 174.260 0.001 1 641 75 76 HIS CB C 26.770 0.026 1 642 75 76 HIS HB2 H 3.317 0.003 1 643 75 76 HIS HB3 H 3.031 0.007 1 644 76 77 GLU H H 8.578 0.006 1 645 76 77 GLU N N 116.943 0.029 1 646 76 77 GLU CA C 56.812 0.148 1 647 76 77 GLU HA H 3.929 0.005 1 648 76 77 GLU C C 176.033 0.007 1 649 76 77 GLU CB C 26.755 0.05 1 650 76 77 GLU HB2 H 1.972 0.006 1 651 76 77 GLU HB3 H 1.797 0.007 1 652 76 77 GLU HG2 H 2.162 0.002 1 653 77 78 GLN H H 7.612 0.004 1 654 77 78 GLN N N 116.959 0.025 1 655 77 78 GLN CA C 55.817 0.055 1 656 77 78 GLN HA H 3.775 0.005 1 657 77 78 GLN C C 176.861 0.001 1 658 77 78 GLN CB C 25.797 0.05 1 659 77 78 GLN HB2 H 2.060 0.178 1 660 77 78 GLN HB3 H 1.785 0.015 1 661 77 78 GLN CG C 31.325 0.007 1 662 77 78 GLN HG2 H 2.340 0.004 1 663 77 78 GLN HG3 H 2.229 0.015 1 664 77 78 GLN CD C 177.163 0.007 1 665 77 78 GLN NE2 N 110.892 0.022 1 666 77 78 GLN HE21 H 7.392 0.003 1 667 77 78 GLN HE22 H 6.767 0.003 1 668 78 79 ALA H H 8.257 0.002 1 669 78 79 ALA N N 121.872 0.016 1 670 78 79 ALA CA C 51.986 0.027 1 671 78 79 ALA HA H 3.823 0.003 1 672 78 79 ALA C C 175.101 0.05 1 673 78 79 ALA CB C 16.510 0.05 1 674 78 79 ALA HB H 1.178 0.002 1 675 79 80 ALA H H 8.511 0.007 1 676 79 80 ALA N N 119.759 0.018 1 677 79 80 ALA CA C 52.557 0.028 1 678 79 80 ALA HA H 3.795 0.005 1 679 79 80 ALA C C 178.815 0.002 1 680 79 80 ALA CB C 14.844 0.05 1 681 79 80 ALA HB H 1.289 0.005 1 682 80 81 ILE H H 8.035 0.003 1 683 80 81 ILE N N 119.541 0.028 1 684 80 81 ILE CA C 61.852 0.013 1 685 80 81 ILE HA H 3.524 0.003 1 686 80 81 ILE C C 174.606 0.003 1 687 80 81 ILE CB C 35.223 0.05 1 688 80 81 ILE HB H 1.702 0.005 1 689 80 81 ILE HG2 H 0.760 0.015 1 690 81 82 ALA H H 7.767 0.002 1 691 81 82 ALA N N 122.227 0.016 1 692 81 82 ALA CA C 52.164 0.025 1 693 81 82 ALA HA H 3.948 0.001 1 694 81 82 ALA C C 178.298 0.003 1 695 81 82 ALA CB C 14.824 0.05 1 696 81 82 ALA HB H 1.294 0.001 1 697 82 83 LEU H H 8.123 0.002 1 698 82 83 LEU N N 115.655 0.010 1 699 82 83 LEU CA C 55.236 0.044 1 700 82 83 LEU HA H 3.716 0.001 1 701 82 83 LEU C C 175.900 0.003 1 702 82 83 LEU CB C 38.573 0.05 1 703 82 83 LEU HB2 H 1.757 0.001 1 704 82 83 LEU HB3 H 1.193 0.015 1 705 82 83 LEU HG H 1.584 0.015 1 706 83 84 LYS H H 7.867 0.001 1 707 83 84 LYS N N 120.762 0.012 1 708 83 84 LYS CA C 56.472 0.037 1 709 83 84 LYS HA H 3.923 0.002 1 710 83 84 LYS C C 175.673 0.002 1 711 83 84 LYS CB C 29.553 0.05 1 712 83 84 LYS HB2 H 1.781 0.001 1 713 83 84 LYS HG2 H 1.311 0.015 1 714 84 85 ASN H H 7.886 0.002 1 715 84 85 ASN N N 114.849 0.022 1 716 84 85 ASN CA C 50.539 0.036 1 717 84 85 ASN HA H 4.581 0.002 1 718 84 85 ASN C C 172.896 0.001 1 719 84 85 ASN CB C 35.561 0.044 1 720 84 85 ASN HB2 H 2.897 0.005 1 721 84 85 ASN HB3 H 2.612 0.015 1 722 84 85 ASN CG C 173.809 0.013 1 723 84 85 ASN ND2 N 111.674 0.019 1 724 84 85 ASN HD21 H 7.391 0.003 1 725 84 85 ASN HD22 H 6.846 0.005 1 726 85 86 ALA H H 6.867 0.003 1 727 85 86 ALA N N 120.053 0.024 1 728 85 86 ALA CA C 50.615 0.022 1 729 85 86 ALA HA H 4.059 0.001 1 730 85 86 ALA C C 173.302 0.006 1 731 85 86 ALA CB C 17.376 0.05 1 732 85 86 ALA HB H 1.345 0.003 1 733 86 87 GLY H H 7.886 0.002 1 734 86 87 GLY N N 103.677 0.04 1 735 86 87 GLY CA C 41.538 0.027 1 736 86 87 GLY HA2 H 4.089 0.005 1 737 86 87 GLY HA3 H 3.625 0.002 1 738 86 87 GLY C C 172.213 0.003 1 739 87 88 GLN H H 8.554 0.006 1 740 87 88 GLN N N 118.230 0.022 1 741 87 88 GLN CA C 55.375 0.027 1 742 87 88 GLN HA H 3.988 0.005 1 743 87 88 GLN C C 173.159 0.004 1 744 87 88 GLN CB C 26.713 0.05 1 745 87 88 GLN HB2 H 2.080 0.001 1 746 87 88 GLN HB3 H 1.998 0.015 1 747 87 88 GLN CG C 31.240 0.004 1 748 87 88 GLN CD C 177.468 0.010 1 749 87 88 GLN NE2 N 111.705 0.008 1 750 87 88 GLN HE21 H 7.441 0.003 1 751 87 88 GLN HE22 H 6.848 0.004 1 752 88 89 THR H H 7.750 0.003 1 753 88 89 THR N N 114.601 0.022 1 754 88 89 THR CA C 59.418 0.046 1 755 88 89 THR HA H 4.482 0.003 1 756 88 89 THR C C 170.633 0.05 1 757 88 89 THR CB C 66.734 0.074 1 758 88 89 THR HB H 3.762 0.005 1 759 88 89 THR HG2 H 0.780 0.015 1 760 89 90 VAL H H 9.002 0.005 1 761 89 90 VAL N N 128.268 0.026 1 762 89 90 VAL CA C 58.750 0.017 1 763 89 90 VAL HA H 4.279 0.001 1 764 89 90 VAL C C 171.147 0.001 1 765 89 90 VAL CB C 30.731 0.05 1 766 89 90 VAL HB H 1.851 0.002 1 767 89 90 VAL HG1 H 0.641 0.015 1 768 90 91 THR H H 9.041 0.002 1 769 90 91 THR N N 123.152 0.026 1 770 90 91 THR CA C 59.456 0.034 1 771 90 91 THR HA H 4.677 0.001 1 772 90 91 THR C C 171.789 0.001 1 773 90 91 THR CB C 65.578 0.052 1 774 90 91 THR HB H 3.921 0.003 1 775 90 91 THR HG2 H 0.834 0.003 1 776 91 92 ILE H H 9.801 0.003 1 777 91 92 ILE N N 132.333 0.04 1 778 91 92 ILE CA C 56.704 0.061 1 779 91 92 ILE HA H 4.573 0.006 1 780 91 92 ILE C C 171.812 0.006 1 781 91 92 ILE CB C 39.044 0.05 1 782 91 92 ILE HB H 1.580 0.002 1 783 91 92 ILE HG2 H 0.638 0.001 1 784 92 93 ILE H H 7.745 0.004 1 785 92 93 ILE N N 124.951 0.015 1 786 92 93 ILE CA C 56.312 0.046 1 787 92 93 ILE HA H 5.051 0.002 1 788 92 93 ILE C C 172.246 0.004 1 789 92 93 ILE CB C 32.850 0.05 1 790 92 93 ILE HB H 1.828 0.001 1 791 92 93 ILE HG2 H 0.628 0.015 1 792 92 93 ILE HD1 H 0.549 0.015 1 793 93 94 ALA H H 8.849 0.003 1 794 93 94 ALA N N 129.934 0.017 1 795 93 94 ALA CA C 46.467 0.023 1 796 93 94 ALA HA H 5.378 0.001 1 797 93 94 ALA C C 172.387 0.001 1 798 93 94 ALA CB C 20.208 0.05 1 799 93 94 ALA HB H 0.825 0.002 1 800 94 95 GLN H H 8.752 0.003 1 801 94 95 GLN N N 118.761 0.074 1 802 94 95 GLN CA C 51.858 0.027 1 803 94 95 GLN HA H 4.314 0.015 1 804 94 95 GLN C C 170.865 0.001 1 805 94 95 GLN CB C 29.915 0.05 1 806 94 95 GLN HB2 H 1.693 0.015 1 807 94 95 GLN HB3 H 1.442 0.015 1 808 94 95 GLN HG2 H 2.014 0.015 1 809 94 95 GLN CD C 175.767 0.008 1 810 94 95 GLN NE2 N 109.417 0.021 1 811 94 95 GLN HE21 H 7.572 0.003 1 812 94 95 GLN HE22 H 6.792 0.003 1 813 95 96 TYR H H 9.038 0.002 1 814 95 96 TYR N N 130.473 0.034 1 815 95 96 TYR CA C 56.843 0.051 1 816 95 96 TYR HA H 4.953 0.002 1 817 95 96 TYR C C 172.250 0.002 1 818 95 96 TYR CB C 35.353 0.05 1 819 95 96 TYR HB2 H 2.912 0.001 1 820 95 96 TYR HB3 H 2.738 0.003 1 821 96 97 LYS H H 7.740 0.002 1 822 96 97 LYS N N 128.872 0.023 1 823 96 97 LYS CA C 51.496 0.111 1 824 96 97 LYS HA H 4.742 0.004 1 825 96 97 LYS HB2 H 1.863 0.003 1 826 96 97 LYS HE2 H 2.211 0.015 1 827 97 98 PRO CA C 62.271 0.060 1 828 97 98 PRO HA H 3.924 0.003 1 829 97 98 PRO C C 176.505 0.002 1 830 97 98 PRO CB C 28.276 0.05 1 831 97 98 PRO HB2 H 1.785 0.010 1 832 97 98 PRO HB3 H 1.685 0.005 1 833 98 99 GLU H H 8.603 0.015 1 834 98 99 GLU N N 119.340 0.04 1 835 98 99 GLU CA C 57.386 0.05 1 836 98 99 GLU HA H 3.918 0.001 1 837 98 99 GLU C C 176.534 0.008 1 838 98 99 GLU CB C 24.910 0.05 1 839 98 99 GLU HB2 H 1.934 0.003 1 840 98 99 GLU HB3 H 1.804 0.002 1 841 98 99 GLU HG3 H 2.103 0.015 1 842 99 100 GLU H H 8.322 0.003 1 843 99 100 GLU N N 121.728 0.050 1 844 99 100 GLU CA C 56.782 0.032 1 845 99 100 GLU HA H 3.862 0.001 1 846 99 100 GLU C C 175.752 0.002 1 847 99 100 GLU CB C 26.339 0.05 1 848 99 100 GLU HB2 H 2.114 0.002 1 849 99 100 GLU HB3 H 1.998 0.001 1 850 99 100 GLU HG2 H 2.430 0.015 1 851 99 100 GLU HG3 H 2.247 0.015 1 852 100 101 TYR H H 8.238 0.002 1 853 100 101 TYR N N 118.901 0.019 1 854 100 101 TYR CA C 57.390 0.040 1 855 100 101 TYR HA H 3.167 0.005 1 856 100 101 TYR C C 173.561 0.002 1 857 100 101 TYR CB C 35.848 0.05 1 858 100 101 TYR HB2 H 2.798 0.004 1 859 100 101 TYR HB3 H 2.616 0.004 1 860 101 102 SER H H 7.570 0.008 1 861 101 102 SER N N 112.045 0.022 1 862 101 102 SER CA C 58.665 0.058 1 863 101 102 SER HA H 3.794 0.015 1 864 101 102 SER C C 173.197 0.002 1 865 101 102 SER CB C 60.066 0.05 1 866 102 103 ARG H H 7.007 0.002 1 867 102 103 ARG N N 120.176 0.033 1 868 102 103 ARG CA C 55.588 0.051 1 869 102 103 ARG HA H 3.803 0.006 1 870 102 103 ARG C C 172.564 0.05 1 871 102 103 ARG CB C 26.703 0.012 1 872 102 103 ARG HB2 H 1.409 0.006 1 873 102 103 ARG CG C 24.024 0.05 1 874 102 103 ARG HG2 H 1.159 0.004 1 875 102 103 ARG HG3 H 0.976 0.004 1 876 102 103 ARG CD C 40.553 0.030 1 877 102 103 ARG HD2 H 2.833 0.015 1 878 102 103 ARG NE N 83.918 0.04 1 879 102 103 ARG HE H 7.033 0.003 1 880 103 104 PHE H H 7.621 0.002 1 881 103 104 PHE N N 117.847 0.016 1 882 103 104 PHE CA C 56.870 0.038 1 883 103 104 PHE HA H 4.079 0.005 1 884 103 104 PHE C C 174.388 0.002 1 885 103 104 PHE CB C 35.414 0.018 1 886 103 104 PHE HB2 H 2.868 0.002 1 887 103 104 PHE HB3 H 2.342 0.008 1 888 104 105 GLU H H 7.433 0.001 1 889 104 105 GLU N N 119.122 0.018 1 890 104 105 GLU CA C 54.507 0.055 1 891 104 105 GLU HA H 3.904 0.004 1 892 104 105 GLU C C 173.981 0.004 1 893 104 105 GLU CB C 27.171 0.05 1 894 104 105 GLU HB2 H 1.792 0.003 1 895 104 105 GLU HB3 H 1.634 0.001 1 896 104 105 GLU HG2 H 1.934 0.012 1 897 105 106 ALA H H 7.719 0.002 1 898 105 106 ALA N N 122.115 0.023 1 899 105 106 ALA CA C 50.460 0.019 1 900 105 106 ALA HA H 4.044 0.003 1 901 105 106 ALA C C 175.161 0.004 1 902 105 106 ALA CB C 15.924 0.05 1 903 105 106 ALA HB H 1.232 0.003 1 904 106 107 ASN H H 7.926 0.002 1 905 106 107 ASN N N 115.943 0.025 1 906 106 107 ASN CA C 50.542 0.042 1 907 106 107 ASN HA H 4.562 0.005 1 908 106 107 ASN C C 172.352 0.004 1 909 106 107 ASN CB C 36.058 0.05 1 910 106 107 ASN HB2 H 2.706 0.004 1 911 106 107 ASN HB3 H 2.589 0.006 1 912 106 107 ASN CG C 174.262 0.018 1 913 106 107 ASN ND2 N 112.443 0.014 1 914 106 107 ASN HD21 H 7.494 0.003 1 915 106 107 ASN HD22 H 6.760 0.002 1 916 107 108 SER H H 7.831 0.001 1 917 107 108 SER N N 115.192 0.021 1 918 107 108 SER CA C 55.545 0.082 1 919 107 108 SER HA H 4.281 0.003 1 920 107 108 SER C C 170.672 0.005 1 921 107 108 SER CB C 61.062 0.078 1 922 107 108 SER HB2 H 3.691 0.008 1 923 108 109 ARG H H 7.627 0.009 1 924 108 109 ARG N N 127.122 0.004 1 925 108 109 ARG CA C 54.660 0.05 1 926 108 109 ARG HA H 4.030 0.015 1 927 108 109 ARG C C 172.580 0.05 1 928 108 109 ARG CB C 28.611 0.008 1 929 108 109 ARG HB2 H 1.718 0.015 1 930 108 109 ARG HB3 H 1.579 0.002 1 931 108 109 ARG CG C 24.334 0.05 1 932 108 109 ARG HG2 H 1.445 0.001 1 933 108 109 ARG CD C 40.736 0.010 1 934 108 109 ARG HD2 H 3.023 0.002 1 935 108 109 ARG NE N 84.516 0.04 1 936 108 109 ARG HE H 7.064 0.006 1 stop_ save_