data_5311 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: 1H, 15N and 13C assignments of the Pseudomonas effector protein, AvrPto ; _BMRB_accession_number 5311 _BMRB_flat_file_name bmr5311.str _Entry_type original _Submission_date 2002-03-06 _Accession_date 2002-03-06 _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 Wulf Jennifer . . 2 Pascuzzi Pete E. . 3 Martin Gregory B. . 4 Nicholson Linda K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 389 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-08-23 original author . stop_ _Original_release_date 2002-08-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C assignments of the Pseudomonas effector protein, AvrPto ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wulf Jennifer . . 2 Pascuzzi Pete E. . 3 Martin Gregory B. . 4 Nicholson Linda K. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 23 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 247 _Page_last 248 _Year 2002 _Details . loop_ _Keyword AvrPto 'bacterial effector protein' 'heteronuclear NMR assignments' stop_ save_ ################################## # Molecular system description # ################################## save_system_AvrPto _Saveframe_category molecular_system _Mol_system_name AvrPto _Abbreviation_common AvrPto _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AvrPto subunit 1' $AvrPto 'AvrPto subunit 2' $AvrPto stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'AvrPto subunit 1' 1 'AvrPto subunit 2' stop_ loop_ _Biological_function 'pathogen effector protein' 'kinase regulator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AvrPto _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AvrPto _Abbreviation_common AvrPto _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Truncated version of full-length AvrPto.' ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; DNVTSSQLLSVRHQLAESAG LPRDQHEFVSSQAPQSLRNR YNNLYSHTQRTLDMADMQHR YMTGASGINPGMLPHENVDD MRSAITDWSDMREALQHAMG IHADI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 29 ASP 2 30 ASN 3 31 VAL 4 32 THR 5 33 SER 6 34 SER 7 35 GLN 8 36 LEU 9 37 LEU 10 38 SER 11 39 VAL 12 40 ARG 13 41 HIS 14 42 GLN 15 43 LEU 16 44 ALA 17 45 GLU 18 46 SER 19 47 ALA 20 48 GLY 21 49 LEU 22 50 PRO 23 51 ARG 24 52 ASP 25 53 GLN 26 54 HIS 27 55 GLU 28 56 PHE 29 57 VAL 30 58 SER 31 59 SER 32 60 GLN 33 61 ALA 34 62 PRO 35 63 GLN 36 64 SER 37 65 LEU 38 66 ARG 39 67 ASN 40 68 ARG 41 69 TYR 42 70 ASN 43 71 ASN 44 72 LEU 45 73 TYR 46 74 SER 47 75 HIS 48 76 THR 49 77 GLN 50 78 ARG 51 79 THR 52 80 LEU 53 81 ASP 54 82 MET 55 83 ALA 56 84 ASP 57 85 MET 58 86 GLN 59 87 HIS 60 88 ARG 61 89 TYR 62 90 MET 63 91 THR 64 92 GLY 65 93 ALA 66 94 SER 67 95 GLY 68 96 ILE 69 97 ASN 70 98 PRO 71 99 GLY 72 100 MET 73 101 LEU 74 102 PRO 75 103 HIS 76 104 GLU 77 105 ASN 78 106 VAL 79 107 ASP 80 108 ASP 81 109 MET 82 110 ARG 83 111 SER 84 112 ALA 85 113 ILE 86 114 THR 87 115 ASP 88 116 TRP 89 117 SER 90 118 ASP 91 119 MET 92 120 ARG 93 121 GLU 94 122 ALA 95 123 LEU 96 124 GLN 97 125 HIS 98 126 ALA 99 127 MET 100 128 GLY 101 129 ILE 102 130 HIS 103 131 ALA 104 132 ASP 105 133 ILE 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 1R5E "Solution Structure Of The Folded Core Of Pseudomonas Syringae Effector Protein, Avrpto" 100.00 115 100.00 100.00 2.19e-70 PDB 2QKW "Structural Basis For Activation Of Plant Immunity By Bacterial Effector Protein Avrpto" 100.00 164 100.00 100.00 1.16e-69 GB AAA25728 "avirulence protein [Pseudomonas syringae]" 100.00 164 100.00 100.00 1.16e-69 GB AAO57459 "type III effector protein AvrPto1 [Pseudomonas syringae pv. tomato str. DC3000]" 100.00 164 97.14 100.00 5.67e-68 GB ABS87317 "AvrPto1-Cya fusion protein [Cloning vector pCPP5312]" 100.00 585 97.14 100.00 1.24e-64 GB ABS87322 "AvrPto1-Cya fusion protein [Cloning vector pCPP5702]" 100.00 585 97.14 100.00 1.24e-64 GB AHN52240 "type III effector AvrPto, partial [Pseudomonas syringae pv. tomato]" 100.00 152 100.00 100.00 3.42e-70 PRF 1916396A "avrPro gene" 100.00 164 100.00 100.00 1.16e-69 REF NP_793764 "type III effector protein AvrPto1 [Pseudomonas syringae pv. tomato str. DC3000]" 100.00 164 97.14 100.00 5.67e-68 REF WP_011104823 "type III effector [Pseudomonas syringae group genomosp. 3]" 100.00 164 97.14 100.00 5.67e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AvrPto 'Pseudomonas syringae' 317 Eubacteria . Pseudomonas syringae 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 $AvrPto '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 $AvrPto 1.0 mM 0.5 1.5 [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AvrPto 1.0 mM 0.5 1.5 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_2D_homonuclear_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D homonuclear NOESY' _Sample_label . save_ save_2D_homonuclear_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D homonuclear TOCSY' _Sample_label . save_ save_1H-15N_NOESY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_CBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_1H-13C_aromatic_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C aromatic HSQC' _Sample_label . save_ save_1H-13C_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HCCH-TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D homonuclear NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D homonuclear TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C aromatic HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_all _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 na temperature 298 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 DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel 1.00000000 DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.25144952 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.10132905 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_assignI _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '2D homonuclear NOESY' '2D homonuclear TOCSY' '1H-15N NOESY-HSQC' '1H-15N TOCSY-HSQC' HNCA HNCO HC(CO)NH C(CO)NH CBCANH CBCA(CO)NH '1H-13C HSQC' '1H-13C NOESY' '1H-13C aromatic HSQC' '1H-13C HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_all _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'AvrPto subunit 1' _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 ASP C C 175.40 0.1 1 2 . 1 ASP CA C 54.48 0.1 1 3 . 1 ASP CB C 41.90 0.1 1 4 . 1 ASP HA H 4.76 0.01 1 5 . 1 ASP HB2 H 2.81 0.01 1 6 . 1 ASP HB3 H 2.67 0.01 1 7 . 2 ASN N N 120.68 0.1 1 8 . 2 ASN C C 174.90 0.1 1 9 . 2 ASN CA C 53.45 0.1 1 10 . 2 ASN CB C 39.14 0.1 1 11 . 2 ASN HA H 4.78 0.01 1 12 . 2 ASN HB2 H 2.83 0.01 1 13 . 2 ASN HB3 H 2.78 0.01 1 14 . 2 ASN H H 8.59 0.01 1 15 . 3 VAL N N 122.58 0.1 1 16 . 3 VAL C C 176.00 0.1 1 17 . 3 VAL CA C 62.61 0.1 1 18 . 3 VAL CB C 33.27 0.1 1 19 . 3 VAL CG1 C 21.84 0.1 1 20 . 3 VAL CG2 C 21.91 0.1 1 21 . 3 VAL HA H 4.32 0.01 1 22 . 3 VAL HB H 2.04 0.01 1 23 . 3 VAL H H 8.16 0.01 1 24 . 3 VAL HG1 H 0.97 0.01 1 25 . 3 VAL HG2 H 0.92 0.01 1 26 . 4 THR N N 117.20 0.1 1 27 . 4 THR C C 176.10 0.1 1 28 . 4 THR CA C 60.25 0.1 1 29 . 4 THR CB C 71.66 0.1 1 30 . 4 THR CG2 C 21.72 0.1 1 31 . 4 THR HA H 4.67 0.01 1 32 . 4 THR HB H 4.76 0.01 1 33 . 4 THR H H 8.04 0.01 1 34 . 4 THR HG2 H 1.32 0.01 1 35 . 5 SER N N 118.87 0.1 1 36 . 5 SER C C 176.70 0.1 1 37 . 5 SER CA C 61.61 0.1 1 38 . 5 SER CB C 61.90 0.1 1 39 . 5 SER HA H 4.27 0.01 1 40 . 5 SER HB2 H 3.93 0.01 1 41 . 5 SER HB3 H 3.93 0.01 1 42 . 5 SER H H 9.33 0.01 1 43 . 6 SER N N 117.08 0.1 1 44 . 6 SER C C 176.40 0.1 1 45 . 6 SER CA C 61.44 0.1 1 46 . 6 SER CB C 62.42 0.1 1 47 . 6 SER HA H 4.33 0.01 1 48 . 6 SER HB2 H 3.95 0.01 1 49 . 6 SER HB3 H 3.95 0.01 1 50 . 6 SER H H 8.10 0.01 1 51 . 7 GLN N N 125.36 0.1 1 52 . 7 GLN C C 178.80 0.1 1 53 . 7 GLN CA C 58.90 0.1 1 54 . 7 GLN CB C 28.81 0.1 1 55 . 7 GLN CG C 34.00 0.1 1 56 . 7 GLN HA H 4.15 0.01 1 57 . 7 GLN HB2 H 2.08 0.01 1 58 . 7 GLN HB3 H 2.33 0.01 1 59 . 7 GLN HG2 H 2.47 0.01 1 60 . 7 GLN HG3 H 2.47 0.01 1 61 . 7 GLN H H 7.85 0.01 1 62 . 8 LEU N N 122.67 0.1 5 63 . 8 LEU C C 178.30 0.1 1 64 . 8 LEU CA C 59.39 0.1 1 65 . 8 LEU CB C 42.35 0.1 1 66 . 8 LEU CG C 26.99 0.1 1 67 . 8 LEU HA H 4.31 0.01 1 68 . 8 LEU HB2 H 1.66 0.01 1 69 . 8 LEU HB3 H 1.66 0.01 1 70 . 8 LEU HG H 2.07 0.01 1 71 . 8 LEU H H 8.09 0.01 5 72 . 8 LEU HD1 H 1.03 0.01 4 73 . 8 LEU HD2 H 1.01 0.01 4 74 . 9 LEU N N 118.93 0.1 1 75 . 9 LEU C C 178.70 0.1 1 76 . 9 LEU CA C 57.34 0.1 1 77 . 9 LEU CB C 41.81 0.1 1 78 . 9 LEU CD1 C 23.78 0.1 1 79 . 9 LEU CD2 C 23.07 0.1 1 80 . 9 LEU CG C 26.26 0.1 1 81 . 9 LEU HA H 3.84 0.01 1 82 . 9 LEU HB2 H 1.64 0.01 1 83 . 9 LEU HB3 H 1.48 0.01 1 84 . 9 LEU HG H 1.36 0.01 1 85 . 9 LEU H H 8.14 0.01 1 86 . 9 LEU HD1 H 0.59 0.01 1 87 . 9 LEU HD2 H 0.42 0.01 1 88 . 10 SER N N 115.40 0.1 1 89 . 10 SER C C 177.90 0.1 1 90 . 10 SER CA C 61.86 0.1 1 91 . 10 SER CB C 62.90 0.1 1 92 . 10 SER HA H 4.27 0.01 1 93 . 10 SER HB2 H 4.08 0.01 1 94 . 10 SER HB3 H 4.08 0.01 1 95 . 10 SER H H 8.02 0.01 1 96 . 11 VAL N N 123.52 0.1 1 97 . 11 VAL C C 176.70 0.1 1 98 . 11 VAL CA C 66.48 0.1 1 99 . 11 VAL CB C 31.75 0.1 1 100 . 11 VAL CG1 C 23.09 0.1 1 101 . 11 VAL HA H 3.85 0.01 1 102 . 11 VAL HB H 2.11 0.01 1 103 . 11 VAL H H 7.94 0.01 1 104 . 11 VAL HG1 H 1.17 0.01 1 105 . 11 VAL HG2 H 1.17 0.01 1 106 . 12 ARG N N 123.82 0.1 1 107 . 12 ARG C C 179.30 0.1 1 108 . 12 ARG CA C 60.81 0.1 1 109 . 12 ARG CB C 30.60 0.1 1 110 . 12 ARG CD C 43.37 0.1 1 111 . 12 ARG CG C 28.19 0.1 1 112 . 12 ARG HA H 4.24 0.01 1 113 . 12 ARG HB2 H 1.69 0.01 1 114 . 12 ARG HB3 H 1.69 0.01 1 115 . 12 ARG HD2 H 3.14 0.01 1 116 . 12 ARG HD3 H 3.14 0.01 1 117 . 12 ARG HG2 H 1.41 0.01 1 118 . 12 ARG HG3 H 1.41 0.01 1 119 . 12 ARG H H 8.14 0.01 1 120 . 13 HIS N N 118.51 0.1 1 121 . 13 HIS C C 177.40 0.1 1 122 . 13 HIS CA C 58.78 0.1 1 123 . 13 HIS CB C 28.89 0.1 1 124 . 13 HIS HA H 4.53 0.01 1 125 . 13 HIS HB2 H 3.34 0.01 1 126 . 13 HIS HB3 H 3.34 0.01 1 127 . 13 HIS H H 8.44 0.01 1 128 . 14 GLN N N 120.59 0.1 1 129 . 14 GLN C C 179.50 0.1 1 130 . 14 GLN CA C 59.17 0.1 1 131 . 14 GLN CB C 28.64 0.1 1 132 . 14 GLN CG C 34.07 0.1 1 133 . 14 GLN HA H 4.11 0.01 1 134 . 14 GLN HB2 H 2.36 0.01 1 135 . 14 GLN HB3 H 2.24 0.01 1 136 . 14 GLN HG2 H 2.66 0.01 1 137 . 14 GLN HG3 H 2.34 0.01 1 138 . 14 GLN H H 8.02 0.01 1 139 . 15 LEU N N 123.29 0.1 1 140 . 15 LEU C C 177.00 0.1 1 141 . 15 LEU CA C 58.20 0.1 1 142 . 15 LEU CB C 39.71 0.1 1 143 . 15 LEU CD1 C 23.28 0.1 1 144 . 15 LEU CG C 27.07 0.1 1 145 . 15 LEU HA H 4.26 0.01 1 146 . 15 LEU HB2 H 2.19 0.01 1 147 . 15 LEU HB3 H 1.41 0.01 1 148 . 15 LEU HG H 1.01 0.01 1 149 . 15 LEU H H 8.83 0.01 1 150 . 15 LEU HD1 H 1.21 0.01 1 151 . 15 LEU HD2 H 0.92 0.01 1 152 . 16 ALA N N 121.60 0.1 1 153 . 16 ALA C C 180.70 0.1 1 154 . 16 ALA CA C 55.65 0.1 1 155 . 16 ALA CB C 17.96 0.1 1 156 . 16 ALA HA H 3.78 0.01 1 157 . 16 ALA H H 8.41 0.01 1 158 . 16 ALA HB H 1.47 0.01 1 159 . 17 GLU N N 116.58 0.1 1 160 . 17 GLU C C 179.10 0.1 1 161 . 17 GLU CA C 58.70 0.1 1 162 . 17 GLU CB C 29.82 0.1 1 163 . 17 GLU CG C 36.43 0.1 1 164 . 17 GLU HA H 3.99 0.01 1 165 . 17 GLU HB2 H 2.03 0.01 1 166 . 17 GLU HB3 H 2.03 0.01 1 167 . 17 GLU HG2 H 2.19 0.01 1 168 . 17 GLU H H 8.05 0.01 1 169 . 18 SER N N 117.38 0.1 1 170 . 18 SER C C 173.80 0.1 1 171 . 18 SER CA C 61.79 0.1 1 172 . 18 SER CB C 63.61 0.1 1 173 . 18 SER HA H 4.22 0.01 1 174 . 18 SER HB2 H 4.01 0.01 1 175 . 18 SER HB3 H 4.01 0.01 1 176 . 18 SER H H 8.04 0.01 1 177 . 19 ALA N N 122.47 0.1 1 178 . 19 ALA C C 176.10 0.1 1 179 . 19 ALA CA C 51.21 0.1 1 180 . 19 ALA CB C 18.53 0.1 1 181 . 19 ALA HA H 2.16 0.01 1 182 . 19 ALA H H 7.16 0.01 1 183 . 19 ALA HB H 0.69 0.01 1 184 . 20 GLY N N 107.06 0.1 1 185 . 20 GLY C C 172.80 0.1 1 186 . 20 GLY CA C 45.48 0.1 1 187 . 20 GLY HA2 H 3.96 0.01 1 188 . 20 GLY HA3 H 3.63 0.01 1 189 . 20 GLY H H 6.32 0.01 1 190 . 21 LEU N N 121.79 0.1 1 191 . 21 LEU C C 180.40 0.1 1 192 . 21 LEU CA C 52.76 0.1 1 193 . 21 LEU CB C 43.20 0.1 1 194 . 21 LEU CD1 C 23.06 0.1 1 195 . 21 LEU CG C 27.47 0.1 1 196 . 21 LEU HA H 4.73 0.01 1 197 . 21 LEU HB2 H 1.62 0.01 1 198 . 21 LEU HB3 H 1.62 0.01 1 199 . 21 LEU HG H 0.85 0.01 1 200 . 21 LEU H H 7.94 0.01 1 201 . 21 LEU HD1 H 1.26 0.01 1 202 . 21 LEU HD2 H 0.85 0.01 4 203 . 22 PRO C C 180.39 0.1 1 204 . 22 PRO CA C 62.32 0.1 1 205 . 22 PRO CB C 32.76 0.1 1 206 . 22 PRO CD C 50.50 0.1 1 207 . 22 PRO CG C 28.05 0.1 1 208 . 22 PRO HA H 4.62 0.01 1 209 . 22 PRO HB2 H 2.49 0.01 1 210 . 22 PRO HB3 H 2.16 0.01 1 211 . 22 PRO HD2 H 3.65 0.01 1 212 . 22 PRO HD3 H 3.65 0.01 1 213 . 22 PRO HG2 H 2.17 0.01 1 214 . 22 PRO HG3 H 2.06 0.01 1 215 . 23 ARG N N 123.13 0.1 1 216 . 23 ARG C C 177.90 0.1 1 217 . 23 ARG CA C 60.33 0.1 1 218 . 23 ARG CB C 30.37 0.1 1 219 . 23 ARG CD C 43.25 0.1 1 220 . 23 ARG CG C 26.72 0.1 1 221 . 23 ARG HA H 4.07 0.01 1 222 . 23 ARG HB2 H 1.99 0.01 1 223 . 23 ARG HB3 H 2.18 0.01 1 224 . 23 ARG HD2 H 3.26 0.01 1 225 . 23 ARG HD3 H 3.26 0.01 1 226 . 23 ARG HG2 H 1.88 0.01 1 227 . 23 ARG HG3 H 1.88 0.01 1 228 . 23 ARG H H 8.83 0.01 1 229 . 24 ASP N N 117.58 0.1 1 230 . 24 ASP C C 179.70 0.1 1 231 . 24 ASP CA C 56.98 0.1 1 232 . 24 ASP CB C 38.61 0.1 1 233 . 24 ASP HA H 4.36 0.01 1 234 . 24 ASP HB2 H 2.83 0.01 1 235 . 24 ASP HB3 H 2.62 0.01 1 236 . 24 ASP H H 8.96 0.01 1 237 . 25 GLN N N 123.88 0.1 1 238 . 25 GLN C C 177.70 0.1 1 239 . 25 GLN CA C 59.28 0.1 1 240 . 25 GLN CB C 29.38 0.1 1 241 . 25 GLN HA H 4.26 0.01 1 242 . 25 GLN HB2 H 2.30 0.01 1 243 . 25 GLN HB3 H 2.06 0.01 1 244 . 25 GLN HG2 H 2.28 0.01 1 245 . 25 GLN HG3 H 2.28 0.01 1 246 . 25 GLN H H 7.71 0.01 1 247 . 26 HIS N N 120.53 0.1 1 248 . 26 HIS C C 178.30 0.1 1 249 . 26 HIS CA C 59.94 0.1 1 250 . 26 HIS CB C 30.07 0.1 1 251 . 26 HIS HA H 4.04 0.01 1 252 . 26 HIS HB2 H 3.30 0.01 1 253 . 26 HIS HB3 H 3.07 0.01 1 254 . 26 HIS H H 8.69 0.01 1 255 . 27 GLU N N 121.28 0.1 1 256 . 27 GLU C C 179.00 0.1 1 257 . 27 GLU CA C 59.44 0.1 1 258 . 27 GLU CB C 29.17 0.1 1 259 . 27 GLU CG C 36.43 0.1 1 260 . 27 GLU HA H 3.96 0.01 1 261 . 27 GLU HB2 H 2.15 0.01 1 262 . 27 GLU HB3 H 2.12 0.01 1 263 . 27 GLU HG2 H 2.46 0.01 1 264 . 27 GLU HG3 H 2.35 0.01 1 265 . 27 GLU H H 8.84 0.01 1 266 . 28 PHE N N 120.87 0.1 1 267 . 28 PHE C C 178.60 0.1 1 268 . 28 PHE CA C 61.72 0.1 1 269 . 28 PHE CB C 39.84 0.1 1 270 . 28 PHE HA H 4.32 0.01 1 271 . 28 PHE HB2 H 3.39 0.01 1 272 . 28 PHE HB3 H 3.30 0.01 1 273 . 28 PHE HD1 H 7.21 0.01 1 274 . 28 PHE H H 7.92 0.01 1 275 . 29 VAL N N 121.21 0.1 1 276 . 29 VAL C C 175.40 0.1 1 277 . 29 VAL CA C 64.96 0.1 1 278 . 29 VAL CB C 31.33 0.1 1 279 . 29 VAL CG1 C 24.37 0.1 1 280 . 29 VAL CG2 C 19.78 0.1 1 281 . 29 VAL HA H 3.53 0.01 1 282 . 29 VAL HB H 1.93 0.01 1 283 . 29 VAL H H 8.65 0.01 1 284 . 29 VAL HG1 H 0.76 0.01 1 285 . 29 VAL HG2 H 0.44 0.01 1 286 . 30 SER N N 113.26 0.1 1 287 . 30 SER C C 174.90 0.1 1 288 . 30 SER CA C 60.56 0.1 1 289 . 30 SER CB C 63.72 0.1 1 290 . 30 SER HA H 4.20 0.01 1 291 . 30 SER HB2 H 3.84 0.01 1 292 . 30 SER HB3 H 3.75 0.01 1 293 . 30 SER H H 7.44 0.01 1 294 . 31 SER N N 112.47 0.1 1 295 . 31 SER C C 174.40 0.1 1 296 . 31 SER CA C 59.41 0.1 1 297 . 31 SER CB C 65.60 0.1 1 298 . 31 SER HA H 4.70 0.01 1 299 . 31 SER HB2 H 3.83 0.01 1 300 . 31 SER HB3 H 3.83 0.01 1 301 . 31 SER H H 7.57 0.01 1 302 . 32 GLN N N 120.51 0.1 1 303 . 32 GLN C C 175.80 0.1 1 304 . 32 GLN CA C 56.23 0.1 1 305 . 32 GLN CB C 32.10 0.1 1 306 . 32 GLN CG C 33.97 0.1 1 307 . 32 GLN HA H 4.44 0.01 1 308 . 32 GLN HB2 H 1.92 0.01 1 309 . 32 GLN HB3 H 1.60 0.01 1 310 . 32 GLN HG2 H 2.32 0.01 1 311 . 32 GLN HG3 H 2.32 0.01 1 312 . 32 GLN H H 7.97 0.01 1 313 . 33 ALA N N 121.66 0.1 1 314 . 33 ALA C C 177.40 0.1 1 315 . 33 ALA CA C 50.83 0.1 1 316 . 33 ALA CB C 18.70 0.1 1 317 . 33 ALA HA H 3.80 0.01 1 318 . 33 ALA H H 7.07 0.01 1 319 . 33 ALA HB H 0.99 0.01 1 320 . 34 PRO C C 177.37 0.1 1 321 . 34 PRO CA C 62.70 0.1 1 322 . 34 PRO CB C 32.41 0.1 1 323 . 34 PRO CD C 50.60 0.1 1 324 . 34 PRO HA H 4.54 0.01 1 325 . 34 PRO HB2 H 2.55 0.01 1 326 . 34 PRO HB3 H 2.22 0.01 1 327 . 34 PRO HD2 H 3.83 0.01 1 328 . 34 PRO HD3 H 3.83 0.01 1 329 . 34 PRO HG2 H 2.15 0.01 1 330 . 34 PRO HG3 H 1.98 0.01 1 331 . 35 GLN N N 124.70 0.1 1 332 . 35 GLN C C 177.40 0.1 1 333 . 35 GLN CA C 59.39 0.1 1 334 . 35 GLN CB C 28.49 0.1 1 335 . 35 GLN CG C 33.39 0.1 1 336 . 35 GLN HA H 3.74 0.01 1 337 . 35 GLN HB2 H 2.23 0.01 1 338 . 35 GLN HB3 H 2.07 0.01 1 339 . 35 GLN HG2 H 2.43 0.01 1 340 . 35 GLN HG3 H 2.43 0.01 1 341 . 35 GLN H H 8.99 0.01 1 342 . 36 SER N N 113.40 0.1 1 343 . 36 SER C C 177.50 0.1 1 344 . 36 SER CA C 61.47 0.1 1 345 . 36 SER CB C 63.55 0.1 1 346 . 36 SER HA H 4.19 0.01 1 347 . 36 SER HB2 H 3.96 0.01 1 348 . 36 SER HB3 H 3.96 0.01 1 349 . 36 SER H H 8.86 0.01 1 350 . 37 LEU N N 124.29 0.1 1 351 . 37 LEU C C 178.20 0.1 1 352 . 37 LEU CA C 57.20 0.1 1 353 . 37 LEU CB C 42.58 0.1 1 354 . 37 LEU CD1 C 24.66 0.1 1 355 . 37 LEU HA H 4.30 0.01 1 356 . 37 LEU HB2 H 1.78 0.01 1 357 . 37 LEU HB3 H 1.58 0.01 1 358 . 37 LEU HG H 1.99 0.01 1 359 . 37 LEU H H 7.05 0.01 1 360 . 37 LEU HD1 H 1.00 0.01 1 361 . 37 LEU HD2 H 0.97 0.01 1 362 . 38 ARG N N 121.26 0.1 1 363 . 38 ARG C C 178.20 0.1 1 364 . 38 ARG CA C 60.37 0.1 1 365 . 38 ARG CB C 29.90 0.1 1 366 . 38 ARG CD C 43.65 0.1 1 367 . 38 ARG CG C 27.56 0.1 1 368 . 38 ARG HA H 3.91 0.01 1 369 . 38 ARG HB2 H 1.86 0.01 1 370 . 38 ARG HB3 H 1.86 0.01 1 371 . 38 ARG HD2 H 3.36 0.01 1 372 . 38 ARG HD3 H 3.16 0.01 1 373 . 38 ARG HG2 H 1.72 0.01 1 374 . 38 ARG HG3 H 1.62 0.01 1 375 . 38 ARG H H 7.88 0.01 1 376 . 39 ASN N N 118.16 0.1 1 377 . 39 ASN C C 177.60 0.1 1 378 . 39 ASN CA C 56.06 0.1 1 379 . 39 ASN CB C 37.75 0.1 1 380 . 39 ASN HA H 4.54 0.01 1 381 . 39 ASN HB2 H 2.91 0.01 1 382 . 39 ASN HB3 H 2.91 0.01 1 383 . 39 ASN H H 8.90 0.01 1 384 . 40 ARG N N 121.35 0.1 1 385 . 40 ARG C C 179.00 0.1 1 386 . 40 ARG CA C 59.78 0.1 1 387 . 40 ARG CB C 30.63 0.1 1 388 . 40 ARG CD C 44.24 0.1 1 389 . 40 ARG CG C 27.11 0.1 1 390 . 40 ARG HA H 4.08 0.01 1 391 . 40 ARG HB2 H 2.03 0.01 1 392 . 40 ARG HB3 H 1.98 0.01 1 393 . 40 ARG HD2 H 3.26 0.01 1 394 . 40 ARG HD3 H 3.02 0.01 1 395 . 40 ARG HG2 H 1.87 0.01 1 396 . 40 ARG HG3 H 1.59 0.01 1 397 . 40 ARG H H 7.61 0.01 1 398 . 41 TYR N N 121.56 0.1 1 399 . 41 TYR C C 176.10 0.1 1 400 . 41 TYR CA C 62.29 0.1 1 401 . 41 TYR CB C 38.54 0.1 1 402 . 41 TYR HA H 4.08 0.01 1 403 . 41 TYR HB2 H 3.17 0.01 1 404 . 41 TYR HB3 H 3.17 0.01 1 405 . 41 TYR HD1 H 7.15 0.01 1 406 . 41 TYR H H 8.45 0.01 1 407 . 42 ASN N N 120.09 0.1 1 408 . 42 ASN C C 178.90 0.1 1 409 . 42 ASN CA C 56.48 0.1 1 410 . 42 ASN CB C 37.81 0.1 1 411 . 42 ASN HA H 4.31 0.01 1 412 . 42 ASN HB2 H 3.16 0.01 1 413 . 42 ASN HB3 H 2.94 0.01 1 414 . 42 ASN H H 8.93 0.01 1 415 . 43 ASN N N 119.70 0.1 5 416 . 43 ASN C C 177.30 0.1 1 417 . 43 ASN CA C 56.22 0.1 1 418 . 43 ASN CB C 38.20 0.1 1 419 . 43 ASN HA H 4.53 0.01 1 420 . 43 ASN HB2 H 2.83 0.01 1 421 . 43 ASN HB3 H 2.83 0.01 1 422 . 43 ASN H H 8.33 0.01 5 423 . 44 LEU N N 124.25 0.1 1 424 . 44 LEU C C 180.70 0.1 1 425 . 44 LEU CA C 57.66 0.1 1 426 . 44 LEU CB C 41.24 0.1 1 427 . 44 LEU CD1 C 24.33 0.1 1 428 . 44 LEU CD2 C 22.83 0.1 1 429 . 44 LEU CG C 27.79 0.1 1 430 . 44 LEU HA H 4.30 0.01 1 431 . 44 LEU HB2 H 1.46 0.01 1 432 . 44 LEU HB3 H 1.27 0.01 1 433 . 44 LEU HG H 0.63 0.01 1 434 . 44 LEU H H 8.18 0.01 1 435 . 44 LEU HD1 H -0.56 0.01 1 436 . 44 LEU HD2 H 0.62 0.01 1 437 . 45 TYR N N 126.32 0.1 1 438 . 45 TYR C C 178.10 0.1 1 439 . 45 TYR CA C 63.89 0.1 1 440 . 45 TYR CB C 38.55 0.1 1 441 . 45 TYR HA H 4.19 0.01 1 442 . 45 TYR HB2 H 2.71 0.01 1 443 . 45 TYR HB3 H 3.13 0.01 1 444 . 45 TYR HD1 H 7.18 0.01 1 445 . 45 TYR H H 9.60 0.01 1 446 . 46 SER N N 115.86 0.1 1 447 . 46 SER C C 177.60 0.1 1 448 . 46 SER CA C 61.90 0.1 1 449 . 46 SER CB C 62.58 0.1 1 450 . 46 SER HA H 4.34 0.01 1 451 . 46 SER HB2 H 4.14 0.01 1 452 . 46 SER HB3 H 4.14 0.01 1 453 . 46 SER H H 8.28 0.01 1 454 . 47 HIS N N 121.79 0.1 1 455 . 47 HIS C C 178.40 0.1 1 456 . 47 HIS CA C 59.28 0.1 1 457 . 47 HIS CB C 29.98 0.1 1 458 . 47 HIS HA H 4.41 0.01 1 459 . 47 HIS HB2 H 3.35 0.01 1 460 . 47 HIS HB3 H 3.35 0.01 1 461 . 47 HIS H H 8.54 0.01 1 462 . 48 THR N N 119.61 0.1 1 463 . 48 THR C C 174.80 0.1 1 464 . 48 THR CA C 68.23 0.1 1 465 . 48 THR CB C 68.48 0.1 1 466 . 48 THR CG2 C 20.30 0.1 1 467 . 48 THR HA H 3.60 0.01 1 468 . 48 THR HB H 4.71 0.01 1 469 . 48 THR H H 8.85 0.01 1 470 . 48 THR HG2 H 1.17 0.01 1 471 . 49 GLN N N 121.22 0.1 1 472 . 49 GLN C C 177.90 0.1 1 473 . 49 GLN CA C 59.24 0.1 1 474 . 49 GLN CB C 28.17 0.1 1 475 . 49 GLN CG C 33.67 0.1 1 476 . 49 GLN HA H 3.84 0.01 1 477 . 49 GLN HB2 H 2.15 0.01 1 478 . 49 GLN HB3 H 2.15 0.01 1 479 . 49 GLN HG2 H 2.30 0.01 1 480 . 49 GLN HG3 H 2.15 0.01 1 481 . 49 GLN H H 7.96 0.01 1 482 . 50 ARG N N 118.80 0.1 1 483 . 50 ARG C C 178.70 0.1 1 484 . 50 ARG CA C 59.36 0.1 1 485 . 50 ARG CB C 30.08 0.1 1 486 . 50 ARG CD C 43.36 0.1 1 487 . 50 ARG CG C 27.49 0.1 1 488 . 50 ARG HA H 4.18 0.01 1 489 . 50 ARG HB2 H 1.96 0.01 1 490 . 50 ARG HB3 H 1.96 0.01 1 491 . 50 ARG HD2 H 3.27 0.01 1 492 . 50 ARG HD3 H 3.27 0.01 1 493 . 50 ARG HG2 H 1.81 0.01 1 494 . 50 ARG HG3 H 1.72 0.01 1 495 . 50 ARG H H 7.52 0.01 1 496 . 51 THR N N 118.64 0.1 1 497 . 51 THR C C 177.40 0.1 1 498 . 51 THR CA C 67.42 0.1 1 499 . 51 THR CB C 68.27 0.1 1 500 . 51 THR CG2 C 22.54 0.1 1 501 . 51 THR HA H 3.83 0.01 1 502 . 51 THR HB H 4.10 0.01 1 503 . 51 THR H H 8.28 0.01 1 504 . 51 THR HG2 H 1.09 0.01 1 505 . 52 LEU N N 125.16 0.1 1 506 . 52 LEU C C 178.10 0.1 1 507 . 52 LEU CA C 58.51 0.1 1 508 . 52 LEU CB C 41.63 0.1 1 509 . 52 LEU CD1 C 24.34 0.1 1 510 . 52 LEU CG C 26.00 0.1 1 511 . 52 LEU HA H 4.00 0.01 1 512 . 52 LEU HB2 H 1.99 0.01 1 513 . 52 LEU HB3 H 1.36 0.01 1 514 . 52 LEU HG H 0.69 0.01 1 515 . 52 LEU H H 8.67 0.01 1 516 . 52 LEU HD1 H 0.84 0.01 1 517 . 53 ASP N N 120.32 0.1 1 518 . 53 ASP C C 180.20 0.1 1 519 . 53 ASP CA C 57.96 0.1 1 520 . 53 ASP CB C 40.29 0.1 1 521 . 53 ASP HA H 4.43 0.01 1 522 . 53 ASP HB2 H 2.93 0.01 1 523 . 53 ASP HB3 H 2.71 0.01 1 524 . 53 ASP H H 8.11 0.01 1 525 . 54 MET N N 119.40 0.1 1 526 . 54 MET C C 178.40 0.1 1 527 . 54 MET CA C 57.78 0.1 1 528 . 54 MET CB C 32.27 0.1 1 529 . 54 MET CG C 32.57 0.1 1 530 . 54 MET HA H 4.41 0.01 1 531 . 54 MET HB2 H 2.30 0.01 1 532 . 54 MET HB3 H 1.92 0.01 1 533 . 54 MET HG2 H 2.78 0.01 1 534 . 54 MET HG3 H 2.78 0.01 1 535 . 54 MET H H 8.33 0.01 1 536 . 55 ALA N N 124.82 0.1 1 537 . 55 ALA C C 179.80 0.1 1 538 . 55 ALA CA C 55.79 0.1 1 539 . 55 ALA CB C 18.75 0.1 1 540 . 55 ALA HA H 4.04 0.01 1 541 . 55 ALA H H 8.24 0.01 1 542 . 55 ALA HB H 1.63 0.01 1 543 . 56 ASP N N 121.46 0.1 1 544 . 56 ASP C C 180.00 0.1 1 545 . 56 ASP CA C 57.66 0.1 1 546 . 56 ASP CB C 39.82 0.1 1 547 . 56 ASP HA H 4.46 0.01 1 548 . 56 ASP HB2 H 2.93 0.01 1 549 . 56 ASP HB3 H 2.75 0.01 1 550 . 56 ASP H H 8.53 0.01 1 551 . 57 MET N N 120.88 0.1 1 552 . 57 MET CA C 59.81 0.1 1 553 . 57 MET CB C 33.35 0.1 1 554 . 57 MET CG C 32.64 0.1 1 555 . 57 MET HA H 4.02 0.01 1 556 . 57 MET HB2 H 2.37 0.01 1 557 . 57 MET HB3 H 2.14 0.01 1 558 . 57 MET HG2 H 2.79 0.01 1 559 . 57 MET HG3 H 2.51 0.01 1 560 . 57 MET H H 8.15 0.01 1 561 . 58 GLN N N 121.97 0.1 1 562 . 58 GLN C C 177.00 0.1 1 563 . 58 GLN CA C 58.50 0.1 1 564 . 58 GLN CB C 31.11 0.1 1 565 . 58 GLN HA H 4.25 0.01 1 566 . 58 GLN HB2 H 2.15 0.01 1 567 . 58 GLN HB3 H 2.15 0.01 1 568 . 58 GLN HG2 H 2.56 0.01 1 569 . 58 GLN HG3 H 2.56 0.01 1 570 . 58 GLN H H 8.65 0.01 1 571 . 59 HIS N N 121.67 0.1 1 572 . 59 HIS C C 178.60 0.1 1 573 . 59 HIS CA C 62.81 0.1 1 574 . 59 HIS CB C 30.84 0.1 1 575 . 59 HIS HA H 4.00 0.01 1 576 . 59 HIS HB2 H 3.35 0.01 1 577 . 59 HIS HB3 H 3.19 0.01 1 578 . 59 HIS H H 9.12 0.01 1 579 . 60 ARG N N 118.02 0.1 1 580 . 60 ARG C C 177.80 0.1 1 581 . 60 ARG CA C 60.22 0.1 1 582 . 60 ARG CB C 31.30 0.1 1 583 . 60 ARG CD C 43.94 0.1 1 584 . 60 ARG CG C 27.64 0.1 1 585 . 60 ARG HA H 3.91 0.01 1 586 . 60 ARG HB2 H 2.06 0.01 1 587 . 60 ARG HB3 H 1.87 0.01 1 588 . 60 ARG HD2 H 3.36 0.01 1 589 . 60 ARG HD3 H 3.15 0.01 1 590 . 60 ARG HG2 H 1.72 0.01 1 591 . 60 ARG HG3 H 1.62 0.01 1 592 . 60 ARG H H 8.42 0.01 1 593 . 61 TYR N N 121.62 0.1 1 594 . 61 TYR C C 180.00 0.1 1 595 . 61 TYR CA C 60.40 0.1 1 596 . 61 TYR CB C 38.94 0.1 1 597 . 61 TYR HA H 4.83 0.01 1 598 . 61 TYR HB2 H 3.26 0.01 1 599 . 61 TYR HB3 H 3.26 0.01 1 600 . 61 TYR HD1 H 7.18 0.01 1 601 . 61 TYR H H 8.01 0.01 1 602 . 62 MET N N 120.09 0.1 1 603 . 62 MET C C 178.30 0.1 1 604 . 62 MET CA C 59.37 0.1 1 605 . 62 MET CB C 35.32 0.1 1 606 . 62 MET CG C 32.42 0.1 1 607 . 62 MET HA H 3.97 0.01 1 608 . 62 MET HB2 H 2.33 0.01 1 609 . 62 MET HB3 H 2.18 0.01 1 610 . 62 MET HG2 H 3.18 0.01 1 611 . 62 MET HG3 H 2.64 0.01 1 612 . 62 MET H H 9.41 0.01 1 613 . 63 THR N N 105.54 0.1 1 614 . 63 THR C C 175.70 0.1 1 615 . 63 THR CA C 61.86 0.1 1 616 . 63 THR CB C 70.55 0.1 1 617 . 63 THR CG2 C 20.64 0.1 1 618 . 63 THR HA H 4.37 0.01 1 619 . 63 THR HB H 4.41 0.01 1 620 . 63 THR H H 7.54 0.01 1 621 . 63 THR HG2 H 0.99 0.01 1 622 . 64 GLY N N 110.27 0.1 1 623 . 64 GLY C C 174.10 0.1 1 624 . 64 GLY CA C 45.65 0.1 1 625 . 64 GLY HA2 H 4.14 0.01 1 626 . 64 GLY HA3 H 3.92 0.01 1 627 . 64 GLY H H 7.51 0.01 1 628 . 65 ALA N N 124.29 0.1 1 629 . 65 ALA C C 177.40 0.1 1 630 . 65 ALA CA C 53.31 0.1 1 631 . 65 ALA CB C 19.24 0.1 1 632 . 65 ALA HA H 4.33 0.01 1 633 . 65 ALA H H 8.22 0.01 1 634 . 65 ALA HB H 1.42 0.01 1 635 . 66 SER N N 110.71 0.1 1 636 . 66 SER C C 174.20 0.1 1 637 . 66 SER CA C 56.30 0.1 1 638 . 66 SER CB C 65.51 0.1 1 639 . 66 SER HA H 4.59 0.01 1 640 . 66 SER HB2 H 3.85 0.01 1 641 . 66 SER HB3 H 3.52 0.01 1 642 . 66 SER H H 7.42 0.01 1 643 . 67 GLY N N 113.73 0.1 1 644 . 67 GLY C C 174.10 0.1 1 645 . 67 GLY CA C 45.17 0.1 1 646 . 67 GLY HA2 H 4.52 0.01 1 647 . 67 GLY HA3 H 3.81 0.01 1 648 . 67 GLY H H 8.75 0.01 1 649 . 68 ILE N N 121.81 0.1 1 650 . 68 ILE C C 174.10 0.1 1 651 . 68 ILE CA C 60.73 0.1 1 652 . 68 ILE CB C 37.50 0.1 1 653 . 68 ILE CD1 C 12.17 0.1 1 654 . 68 ILE CG1 C 26.98 0.1 1 655 . 68 ILE CG2 C 17.18 0.1 1 656 . 68 ILE HA H 3.95 0.01 1 657 . 68 ILE HB H 1.72 0.01 1 658 . 68 ILE HG12 H 1.11 0.01 1 659 . 68 ILE HG13 H 1.50 0.01 1 660 . 68 ILE H H 8.03 0.01 1 661 . 68 ILE HD1 H 0.85 0.01 1 662 . 68 ILE HG2 H 0.71 0.01 1 663 . 69 ASN N N 129.62 0.1 1 664 . 69 ASN C C 177.10 0.1 1 665 . 69 ASN CA C 50.11 0.1 1 666 . 69 ASN CB C 39.04 0.1 1 667 . 69 ASN HA H 3.35 0.01 1 668 . 69 ASN HB2 H 2.75 0.01 1 669 . 69 ASN HB3 H 2.39 0.01 1 670 . 69 ASN H H 8.46 0.01 1 671 . 70 PRO C C 177.09 0.1 1 672 . 70 PRO CA C 63.66 0.1 1 673 . 70 PRO CB C 32.53 0.1 1 674 . 70 PRO CD C 50.40 0.1 1 675 . 70 PRO CG C 27.42 0.1 1 676 . 70 PRO HA H 4.37 0.01 1 677 . 70 PRO HB2 H 2.07 0.01 1 678 . 70 PRO HB3 H 2.07 0.01 1 679 . 70 PRO HD2 H 3.43 0.01 1 680 . 70 PRO HD3 H 3.43 0.01 1 681 . 71 GLY N N 107.25 0.1 1 682 . 71 GLY C C 172.90 0.1 1 683 . 71 GLY CA C 46.02 0.1 1 684 . 71 GLY HA2 H 4.09 0.01 1 685 . 71 GLY HA3 H 3.45 0.01 1 686 . 71 GLY H H 8.26 0.01 1 687 . 72 MET N N 118.08 0.1 1 688 . 72 MET C C 174.50 0.1 1 689 . 72 MET CA C 54.34 0.1 1 690 . 72 MET CB C 32.95 0.1 1 691 . 72 MET CG C 30.28 0.1 1 692 . 72 MET HA H 4.78 0.01 1 693 . 72 MET HB2 H 2.06 0.01 1 694 . 72 MET HB3 H 2.06 0.01 1 695 . 72 MET HG2 H 2.37 0.01 1 696 . 72 MET HG3 H 2.32 0.01 1 697 . 72 MET H H 7.52 0.01 1 698 . 73 LEU N N 125.64 0.1 1 699 . 73 LEU C C 177.40 0.1 1 700 . 73 LEU CA C 53.33 0.1 1 701 . 73 LEU CB C 41.41 0.1 1 702 . 73 LEU CD1 C 22.75 0.1 1 703 . 73 LEU CD2 C 22.75 0.1 1 704 . 73 LEU CG C 25.83 0.1 1 705 . 73 LEU HA H 4.93 0.01 1 706 . 73 LEU HB2 H 1.85 0.01 1 707 . 73 LEU HB3 H 1.52 0.01 1 708 . 73 LEU HG H 1.11 0.01 1 709 . 73 LEU H H 9.28 0.01 1 710 . 73 LEU HD1 H 1.08 0.01 1 711 . 73 LEU HD2 H 1.06 0.01 1 712 . 74 PRO C C 178.83 0.1 1 713 . 74 PRO CA C 66.05 0.1 1 714 . 74 PRO CB C 31.83 0.1 1 715 . 74 PRO CD C 50.40 0.1 1 716 . 74 PRO HA H 4.66 0.01 1 717 . 74 PRO HB2 H 2.16 0.01 1 718 . 74 PRO HB3 H 2.16 0.01 1 719 . 74 PRO HD2 H 3.98 0.01 1 720 . 74 PRO HD3 H 3.98 0.01 1 721 . 74 PRO HG2 H 1.87 0.01 1 722 . 74 PRO HG3 H 1.87 0.01 1 723 . 75 HIS N N 113.48 0.1 1 724 . 75 HIS C C 176.80 0.1 1 725 . 75 HIS CA C 59.26 0.1 1 726 . 75 HIS CB C 27.53 0.1 1 727 . 75 HIS HA H 4.27 0.01 1 728 . 75 HIS HB2 H 3.50 0.01 1 729 . 75 HIS HB3 H 3.28 0.01 1 730 . 75 HIS H H 9.15 0.01 1 731 . 76 GLU N N 121.71 0.1 1 732 . 76 GLU C C 178.80 0.1 1 733 . 76 GLU CA C 59.09 0.1 1 734 . 76 GLU CB C 28.99 0.1 1 735 . 76 GLU HA H 4.10 0.01 1 736 . 76 GLU HB2 H 2.19 0.01 4 737 . 76 GLU HB3 H 2.03 0.01 4 738 . 76 GLU HG2 H 1.56 0.01 4 739 . 76 GLU HG3 H 1.56 0.01 4 740 . 76 GLU H H 7.64 0.01 1 741 . 77 ASN N N 116.21 0.1 1 742 . 77 ASN C C 177.40 0.1 1 743 . 77 ASN CA C 58.42 0.1 1 744 . 77 ASN CB C 39.51 0.1 1 745 . 77 ASN HA H 4.45 0.01 1 746 . 77 ASN HB2 H 2.79 0.01 1 747 . 77 ASN HB3 H 2.79 0.01 1 748 . 77 ASN H H 7.37 0.01 1 749 . 78 VAL N N 118.30 0.1 1 750 . 78 VAL C C 177.10 0.1 1 751 . 78 VAL CA C 68.39 0.1 1 752 . 78 VAL CB C 31.65 0.1 1 753 . 78 VAL CG1 C 21.82 0.1 1 754 . 78 VAL CG2 C 24.12 0.1 1 755 . 78 VAL HA H 3.50 0.01 1 756 . 78 VAL HB H 2.24 0.01 1 757 . 78 VAL H H 7.97 0.01 1 758 . 78 VAL HG1 H 1.04 0.01 1 759 . 78 VAL HG2 H 1.06 0.01 1 760 . 79 ASP N N 121.86 0.1 1 761 . 79 ASP C C 179.40 0.1 1 762 . 79 ASP CA C 58.13 0.1 1 763 . 79 ASP CB C 40.20 0.1 1 764 . 79 ASP HA H 4.47 0.01 1 765 . 79 ASP HB2 H 2.85 0.01 1 766 . 79 ASP HB3 H 2.85 0.01 1 767 . 79 ASP H H 8.45 0.01 1 768 . 80 ASP N N 121.57 0.1 1 769 . 80 ASP C C 180.10 0.1 1 770 . 80 ASP CA C 57.46 0.1 1 771 . 80 ASP CB C 40.59 0.1 1 772 . 80 ASP HA H 4.51 0.01 1 773 . 80 ASP HB2 H 2.98 0.01 1 774 . 80 ASP HB3 H 2.69 0.01 1 775 . 80 ASP H H 8.27 0.01 1 776 . 81 MET N N 120.36 0.1 1 777 . 81 MET C C 178.00 0.1 1 778 . 81 MET CA C 60.93 0.1 1 779 . 81 MET CB C 34.96 0.1 1 780 . 81 MET CG C 31.72 0.1 1 781 . 81 MET HA H 4.05 0.01 1 782 . 81 MET HB2 H 2.10 0.01 1 783 . 81 MET HB3 H 2.10 0.01 1 784 . 81 MET HG2 H 2.58 0.01 1 785 . 81 MET HG3 H 2.58 0.01 1 786 . 81 MET H H 8.68 0.01 1 787 . 82 ARG N N 119.41 0.1 1 788 . 82 ARG C C 179.80 0.1 1 789 . 82 ARG CA C 60.83 0.1 1 790 . 82 ARG CB C 29.66 0.1 1 791 . 82 ARG CD C 42.89 0.1 1 792 . 82 ARG CG C 26.80 0.1 1 793 . 82 ARG HA H 4.07 0.01 1 794 . 82 ARG HB2 H 2.08 0.01 1 795 . 82 ARG HB3 H 2.08 0.01 1 796 . 82 ARG HD2 H 3.24 0.01 1 797 . 82 ARG HD3 H 3.24 0.01 1 798 . 82 ARG HG2 H 1.75 0.01 1 799 . 82 ARG HG3 H 1.69 0.01 1 800 . 82 ARG H H 9.03 0.01 1 801 . 83 SER N N 116.26 0.1 1 802 . 83 SER C C 176.20 0.1 1 803 . 83 SER CA C 61.84 0.1 1 804 . 83 SER CB C 62.58 0.1 1 805 . 83 SER HA H 4.35 0.01 1 806 . 83 SER HB2 H 4.10 0.01 1 807 . 83 SER HB3 H 4.10 0.01 1 808 . 83 SER H H 8.14 0.01 1 809 . 84 ALA N N 124.38 0.1 1 810 . 84 ALA C C 179.20 0.1 1 811 . 84 ALA CA C 55.22 0.1 1 812 . 84 ALA CB C 18.00 0.1 1 813 . 84 ALA HA H 4.44 0.01 1 814 . 84 ALA H H 7.84 0.01 1 815 . 84 ALA HB H 1.72 0.01 1 816 . 85 ILE N N 121.44 0.1 1 817 . 85 ILE C C 179.30 0.1 1 818 . 85 ILE CA C 67.39 0.1 1 819 . 85 ILE CB C 38.57 0.1 1 820 . 85 ILE CD1 C 14.14 0.1 1 821 . 85 ILE CG2 C 17.36 0.1 1 822 . 85 ILE HA H 3.79 0.01 1 823 . 85 ILE HB H 2.17 0.01 1 824 . 85 ILE HG12 H 1.02 0.01 4 825 . 85 ILE HG13 H 1.02 0.01 4 826 . 85 ILE H H 8.62 0.01 1 827 . 85 ILE HD1 H 0.92 0.01 1 828 . 85 ILE HG2 H 1.03 0.01 1 829 . 86 THR N N 118.47 0.1 1 830 . 86 THR C C 176.50 0.1 1 831 . 86 THR CA C 66.72 0.1 1 832 . 86 THR CB C 68.52 0.1 1 833 . 86 THR CG2 C 22.53 0.1 1 834 . 86 THR HA H 4.11 0.01 1 835 . 86 THR HB H 4.44 0.01 1 836 . 86 THR H H 7.82 0.01 1 837 . 86 THR HG2 H 1.34 0.01 1 838 . 87 ASP N N 124.25 0.1 1 839 . 87 ASP C C 177.10 0.1 1 840 . 87 ASP CA C 58.04 0.1 1 841 . 87 ASP CB C 40.51 0.1 1 842 . 87 ASP HA H 4.44 0.01 1 843 . 87 ASP HB2 H 2.89 0.01 1 844 . 87 ASP HB3 H 2.89 0.01 1 845 . 87 ASP H H 8.20 0.01 1 846 . 88 TRP N N 123.13 0.1 1 847 . 88 TRP C C 178.80 0.1 1 848 . 88 TRP CA C 61.66 0.1 1 849 . 88 TRP CB C 29.43 0.1 1 850 . 88 TRP HA H 4.29 0.01 1 851 . 88 TRP HB2 H 3.43 0.01 1 852 . 88 TRP HB3 H 3.43 0.01 1 853 . 88 TRP HD1 H 7.21 0.01 1 854 . 88 TRP HE1 H 10.54 0.01 1 855 . 88 TRP H H 8.83 0.01 1 856 . 88 TRP NE1 N 129.54 0.1 1 857 . 89 SER N N 117.97 0.1 1 858 . 89 SER C C 177.90 0.1 1 859 . 89 SER CA C 62.32 0.1 2 860 . 89 SER CB C 62.35 0.1 2 861 . 89 SER HA H 4.42 0.01 1 862 . 89 SER HB2 H 4.25 0.01 1 863 . 89 SER HB3 H 4.25 0.01 1 864 . 89 SER H H 8.12 0.01 1 865 . 90 ASP N N 122.94 0.1 1 866 . 90 ASP C C 178.90 0.1 1 867 . 90 ASP CA C 57.57 0.1 1 868 . 90 ASP CB C 40.55 0.1 1 869 . 90 ASP HA H 4.50 0.01 1 870 . 90 ASP HB2 H 2.88 0.01 1 871 . 90 ASP HB3 H 2.73 0.01 1 872 . 90 ASP H H 8.33 0.01 1 873 . 91 MET N N 123.08 0.1 1 874 . 91 MET C C 177.90 0.1 1 875 . 91 MET CA C 57.83 0.1 1 876 . 91 MET CB C 33.75 0.1 1 877 . 91 MET CE C 18.75 0.1 1 878 . 91 MET CG C 31.82 0.1 1 879 . 91 MET HA H 4.35 0.01 1 880 . 91 MET HB2 H 1.94 0.01 1 881 . 91 MET HB3 H 1.94 0.01 1 882 . 91 MET HE H 2.13 0.01 1 883 . 91 MET HG2 H 2.85 0.01 1 884 . 91 MET HG3 H 2.47 0.01 1 885 . 91 MET H H 8.55 0.01 1 886 . 92 ARG N N 119.76 0.1 1 887 . 92 ARG C C 179.30 0.1 1 888 . 92 ARG CA C 60.56 0.1 1 889 . 92 ARG CB C 30.49 0.1 1 890 . 92 ARG CD C 43.92 0.1 1 891 . 92 ARG HA H 4.34 0.01 1 892 . 92 ARG HB2 H 2.18 0.01 1 893 . 92 ARG HB3 H 2.18 0.01 1 894 . 92 ARG HD2 H 3.56 0.01 1 895 . 92 ARG HD3 H 3.44 0.01 1 896 . 92 ARG H H 8.63 0.01 1 897 . 93 GLU N N 120.27 0.1 1 898 . 93 GLU C C 178.91 0.1 1 899 . 93 GLU CA C 59.85 0.1 1 900 . 93 GLU CB C 29.45 0.1 1 901 . 93 GLU CG C 36.46 0.1 1 902 . 93 GLU HA H 4.12 0.01 1 903 . 93 GLU HB2 H 2.23 0.01 1 904 . 93 GLU HB3 H 2.15 0.01 1 905 . 93 GLU HG2 H 2.45 0.01 1 906 . 93 GLU HG3 H 2.29 0.01 1 907 . 93 GLU H H 7.94 0.01 1 908 . 94 ALA N N 123.29 0.1 1 909 . 94 ALA C C 182.11 0.1 1 910 . 94 ALA CA C 55.35 0.1 1 911 . 94 ALA CB C 18.03 0.1 1 912 . 94 ALA HA H 4.27 0.01 1 913 . 94 ALA H H 8.40 0.01 1 914 . 94 ALA HB H 1.63 0.01 1 915 . 95 LEU N N 120.49 0.1 1 916 . 95 LEU C C 178.21 0.1 1 917 . 95 LEU CA C 58.23 0.1 1 918 . 95 LEU CB C 41.67 0.1 1 919 . 95 LEU CD1 C 24.11 0.1 1 920 . 95 LEU HA H 4.11 0.01 1 921 . 95 LEU HB2 H 2.12 0.01 1 922 . 95 LEU HB3 H 1.41 0.01 1 923 . 95 LEU H H 8.74 0.01 1 924 . 95 LEU HD1 H 1.02 0.01 1 925 . 95 LEU HD2 H 0.97 0.01 1 926 . 96 GLN N N 119.76 0.1 5 927 . 96 GLN C C 179.31 0.1 1 928 . 96 GLN CA C 59.48 0.1 1 929 . 96 GLN CB C 28.39 0.1 1 930 . 96 GLN CG C 34.36 0.1 1 931 . 96 GLN HA H 3.94 0.01 1 932 . 96 GLN HB2 H 2.25 0.01 1 933 . 96 GLN HB3 H 2.12 0.01 1 934 . 96 GLN HG2 H 2.52 0.01 1 935 . 96 GLN HG3 H 2.31 0.01 1 936 . 96 GLN H H 8.35 0.01 5 937 . 97 HIS N N 117.38 0.1 1 938 . 97 HIS C C 177.80 0.1 1 939 . 97 HIS CA C 58.85 0.1 1 940 . 97 HIS CB C 28.84 0.1 1 941 . 97 HIS HA H 4.44 0.01 1 942 . 97 HIS HB2 H 3.34 0.01 1 943 . 97 HIS HB3 H 3.34 0.01 1 944 . 97 HIS H H 8.20 0.01 1 945 . 98 ALA N N 122.56 0.1 5 946 . 98 ALA C C 179.21 0.1 1 947 . 98 ALA CA C 54.63 0.1 1 948 . 98 ALA CB C 18.71 0.1 1 949 . 98 ALA HA H 4.19 0.01 1 950 . 98 ALA H H 8.09 0.01 5 951 . 98 ALA HB H 1.66 0.01 1 952 . 99 MET N N 117.18 0.1 1 953 . 99 MET C C 177.01 0.1 1 954 . 99 MET CA C 57.78 0.1 1 955 . 99 MET CB C 34.25 0.1 1 956 . 99 MET CE C 16.01 0.1 1 957 . 99 MET CG C 31.46 0.1 1 958 . 99 MET HA H 3.46 0.01 1 959 . 99 MET HB2 H 1.91 0.01 1 960 . 99 MET HB3 H 1.63 0.01 1 961 . 99 MET HE H 1.83 0.01 1 962 . 99 MET HG2 H 1.74 0.01 1 963 . 99 MET HG3 H 1.04 0.01 1 964 . 99 MET H H 7.96 0.01 1 965 . 100 GLY N N 107.18 0.1 1 966 . 100 GLY C C 174.41 0.1 1 967 . 100 GLY CA C 45.94 0.1 1 968 . 100 GLY HA2 H 3.93 0.01 1 969 . 100 GLY HA3 H 3.93 0.01 1 970 . 100 GLY H H 7.58 0.01 1 971 . 101 ILE N N 119.67 0.1 1 972 . 101 ILE C C 176.21 0.1 1 973 . 101 ILE CA C 61.46 0.1 1 974 . 101 ILE CB C 38.55 0.1 1 975 . 101 ILE CD1 C 12.89 0.1 1 976 . 101 ILE CG1 C 27.26 0.1 1 977 . 101 ILE CG2 C 17.37 0.1 1 978 . 101 ILE HA H 4.11 0.01 1 979 . 101 ILE HB H 1.82 0.01 1 980 . 101 ILE HG12 H 1.13 0.01 1 981 . 101 ILE HG13 H 1.35 0.01 1 982 . 101 ILE H H 7.57 0.01 1 983 . 101 ILE HD1 H 0.83 0.01 1 984 . 101 ILE HG2 H 0.82 0.01 1 985 . 102 HIS N N 123.08 0.1 1 986 . 102 HIS C C 174.31 0.1 1 987 . 102 HIS CA C 55.65 0.1 1 988 . 102 HIS CB C 29.52 0.1 1 989 . 102 HIS HA H 4.68 0.01 1 990 . 102 HIS HB2 H 3.26 0.01 1 991 . 102 HIS HB3 H 3.16 0.01 1 992 . 102 HIS H H 8.38 0.01 1 993 . 103 ALA N N 125.68 0.1 1 994 . 103 ALA C C 177.21 0.1 1 995 . 103 ALA CA C 52.74 0.1 1 996 . 103 ALA CB C 19.59 0.1 1 997 . 103 ALA HA H 4.33 0.01 1 998 . 103 ALA H H 8.23 0.01 1 999 . 103 ALA HB H 1.41 0.01 1 1000 . 104 ASP N N 120.29 0.1 1 1001 . 104 ASP C C 176.11 0.1 1 1002 . 104 ASP CA C 54.57 0.1 1 1003 . 104 ASP CB C 41.32 0.1 1 1004 . 104 ASP HA H 4.62 0.01 1 1005 . 104 ASP HB2 H 2.71 0.01 1 1006 . 104 ASP HB3 H 2.63 0.01 1 1007 . 104 ASP H H 8.43 0.01 1 1008 . 105 ILE N N 121.56 0.1 1 1009 . 105 ILE C C 176.21 0.1 1 1010 . 105 ILE CA C 61.23 0.1 1 1011 . 105 ILE CB C 38.84 0.1 1 1012 . 105 ILE CD1 C 12.94 0.1 1 1013 . 105 ILE CG1 C 27.31 0.1 1 1014 . 105 ILE CG2 C 17.80 0.1 1 1015 . 105 ILE HA H 4.24 0.01 1 1016 . 105 ILE HB H 1.89 0.01 1 1017 . 105 ILE HG12 H 1.21 0.01 1 1018 . 105 ILE HG13 H 1.51 0.01 1 1019 . 105 ILE H H 8.06 0.01 1 1020 . 105 ILE HD1 H 0.88 0.01 1 1021 . 105 ILE HG2 H 0.90 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 945 '926,415,62' '950,936,422,71' '73,73,73,72,72,72' '202,202,202' '739,738,737,736' '825,824' stop_ save_