data_18003 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of apo-NmtR ; _BMRB_accession_number 18003 _BMRB_flat_file_name bmr18003.str _Entry_type original _Submission_date 2011-10-18 _Accession_date 2011-10-18 _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 Lee 'Chul Won' . . 2 Giedroc David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 482 "15N chemical shifts" 216 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-06 update BMRB 'Entry citation updated' 2012-03-09 original author 'Original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allostery.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22394357 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee 'Chul Won' . . 2 Chakravorty Dhruva K. . 3 Chang 'Feng-Ming James' . . 4 Reyes-Caballero Hermes . . 5 Ye Yuzhen . . 6 Merz Kenneth M. Jr. 7 Giedroc David P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2619 _Page_last 2629 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name apo-NmtR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apo-NmtR_1 $apo-NmtR apo-NmtR_2 $apo-NmtR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apo-NmtR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12720.436 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GHGVEGRNRPSAPLDSQAAA QVASTLQALATPSRLMILTQ LRNGPLPVTDLAEAIGMEQS AVSHQLRVLRNLGLVVGDRA GRSIVYSLYDTHVAQLLDEA IYHSEHLHLGLSDRHPSAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 HIS 3 4 GLY 4 5 VAL 5 6 GLU 6 7 GLY 7 8 ARG 8 9 ASN 9 10 ARG 10 11 PRO 11 12 SER 12 13 ALA 13 14 PRO 14 15 LEU 15 16 ASP 16 17 SER 17 18 GLN 18 19 ALA 19 20 ALA 20 21 ALA 21 22 GLN 22 23 VAL 23 24 ALA 24 25 SER 25 26 THR 26 27 LEU 27 28 GLN 28 29 ALA 29 30 LEU 30 31 ALA 31 32 THR 32 33 PRO 33 34 SER 34 35 ARG 35 36 LEU 36 37 MET 37 38 ILE 38 39 LEU 39 40 THR 40 41 GLN 41 42 LEU 42 43 ARG 43 44 ASN 44 45 GLY 45 46 PRO 46 47 LEU 47 48 PRO 48 49 VAL 49 50 THR 50 51 ASP 51 52 LEU 52 53 ALA 53 54 GLU 54 55 ALA 55 56 ILE 56 57 GLY 57 58 MET 58 59 GLU 59 60 GLN 60 61 SER 61 62 ALA 62 63 VAL 63 64 SER 64 65 HIS 65 66 GLN 66 67 LEU 67 68 ARG 68 69 VAL 69 70 LEU 70 71 ARG 71 72 ASN 72 73 LEU 73 74 GLY 74 75 LEU 75 76 VAL 76 77 VAL 77 78 GLY 78 79 ASP 79 80 ARG 80 81 ALA 81 82 GLY 82 83 ARG 83 84 SER 84 85 ILE 85 86 VAL 86 87 TYR 87 88 SER 88 89 LEU 89 90 TYR 90 91 ASP 91 92 THR 92 93 HIS 93 94 VAL 94 95 ALA 95 96 GLN 96 97 LEU 97 98 LEU 98 99 ASP 99 100 GLU 100 101 ALA 101 102 ILE 102 103 TYR 103 104 HIS 104 105 SER 105 106 GLU 106 107 HIS 107 108 LEU 108 109 HIS 109 110 LEU 110 111 GLY 111 112 LEU 112 113 SER 113 114 ASP 114 115 ARG 115 116 HIS 116 117 PRO 117 118 SER 118 119 ALA 119 120 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 18326 entity_NmtR 100.00 119 100.00 100.00 7.61e-77 PDB 2LKP "Solution Structure Of Apo-Nmtr" 100.00 119 100.00 100.00 7.61e-77 DBJ BAH28075 "transcriptional regulatory protein [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 120 100.00 100.00 6.67e-77 DBJ BAL67871 "transcriptional regulator [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 120 100.00 100.00 6.67e-77 DBJ BAQ07970 "transcriptional regulator [Mycobacterium tuberculosis str. Kurono]" 100.00 120 100.00 100.00 6.67e-77 DBJ GAA43630 "ArsR-family transcriptional regulatory protein [Mycobacterium tuberculosis NCGM2209]" 89.08 106 99.06 100.00 4.39e-66 EMBL CAL73793 "Transcriptional regulatory protein (probably arsR-family) [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 120 100.00 100.00 6.67e-77 EMBL CCC28822 "transcriptional regulatory protein (probably ArsR-family) [Mycobacterium africanum GM041182]" 100.00 120 100.00 100.00 6.67e-77 EMBL CCC46095 "transcriptional regulatory protein (probably ARSR-family) [Mycobacterium canettii CIPT 140010059]" 100.00 120 100.00 100.00 6.67e-77 EMBL CCC66360 "Transcriptional regulatory protein (probably arsR-family) [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 120 100.00 100.00 6.67e-77 EMBL CCE39167 "unnamed protein product [Mycobacterium tuberculosis UT205]" 100.00 120 100.00 100.00 6.67e-77 GB AAK48216 "transcriptional regulator, ArsR family [Mycobacterium tuberculosis CDC1551]" 100.00 135 100.00 100.00 3.40e-77 GB ABQ75571 "ArsR family transcriptional regulator [Mycobacterium tuberculosis H37Ra]" 100.00 120 100.00 100.00 6.67e-77 GB ABR08101 "transcriptional regulatory protein, arsR-family [Mycobacterium tuberculosis F11]" 100.00 135 100.00 100.00 3.40e-77 GB ACT26897 "transcriptional regulator, arsR-family [Mycobacterium tuberculosis KZN 1435]" 100.00 135 100.00 100.00 3.40e-77 GB AEB05941 "transcriptional regulator, arsR-family [Mycobacterium tuberculosis KZN 4207]" 100.00 135 100.00 100.00 3.40e-77 REF NP_218261 "HTH-type transcriptional regulator NmtR [Mycobacterium tuberculosis H37Rv]" 100.00 120 100.00 100.00 6.67e-77 REF NP_857407 "transcriptional regulatory protein ArsR-family [Mycobacterium bovis AF2122/97]" 100.00 120 100.00 100.00 6.67e-77 REF WP_003901716 "MULTISPECIES: transcriptional regulator [Mycobacterium tuberculosis complex]" 100.00 120 100.00 100.00 6.67e-77 REF WP_003906203 "ArsR family transcriptional regulator [Mycobacterium tuberculosis]" 100.00 120 99.16 99.16 3.82e-76 REF WP_031667682 "ArsR family transcriptional regulator [Mycobacterium africanum]" 100.00 120 99.16 99.16 1.90e-75 SP O69711 "RecName: Full=HTH-type transcriptional regulator NmtR" 100.00 120 100.00 100.00 6.67e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apo-NmtR 'High GC Gram+' 1773 Bacteria . Mycobacterium tuberculosis 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 $apo-NmtR 'recombinant technology' . Escherichia coli . pET 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 $apo-NmtR . mM 0.5 1 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 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 $apo-NmtR . mM 0.5 1 '[U-13C; U-15N]' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_xplor-nih _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name apo-NmtR_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 3 2 HIS HB2 H 3.1780 0.02 2 2 3 2 HIS HB3 H 3.1780 0.02 2 3 3 2 HIS C C 175.1760 0.40 1 4 3 2 HIS CA C 55.9000 0.40 1 5 3 2 HIS CB C 30.0290 0.40 1 6 4 3 GLY H H 8.5000 0.02 1 7 4 3 GLY HA2 H 3.9820 0.02 2 8 4 3 GLY HA3 H 3.9890 0.02 2 9 4 3 GLY C C 174.0680 0.40 1 10 4 3 GLY CA C 45.1410 0.40 1 11 4 3 GLY N N 110.6130 0.40 1 12 5 4 VAL H H 8.0940 0.02 1 13 5 4 VAL HA H 4.1280 0.02 1 14 5 4 VAL HB H 2.0770 0.02 1 15 5 4 VAL HG1 H 0.9010 0.02 2 16 5 4 VAL HG2 H 0.9010 0.02 2 17 5 4 VAL C C 176.3610 0.40 1 18 5 4 VAL CA C 61.9870 0.40 1 19 5 4 VAL CB C 32.6350 0.40 1 20 5 4 VAL CG1 C 20.5980 0.40 2 21 5 4 VAL CG2 C 20.5980 0.40 2 22 5 4 VAL N N 119.3180 0.40 1 23 6 5 GLU H H 8.5450 0.02 1 24 6 5 GLU HA H 4.2880 0.02 1 25 6 5 GLU HG2 H 2.2630 0.02 2 26 6 5 GLU HG3 H 2.2630 0.02 2 27 6 5 GLU C C 177.0120 0.40 1 28 6 5 GLU CA C 56.6990 0.40 1 29 6 5 GLU CB C 30.0290 0.40 1 30 6 5 GLU CG C 36.0070 0.40 1 31 6 5 GLU N N 124.3690 0.40 1 32 7 6 GLY H H 8.3520 0.02 1 33 7 6 GLY HA2 H 3.9360 0.02 2 34 7 6 GLY HA3 H 3.9360 0.02 2 35 7 6 GLY C C 174.1170 0.40 1 36 7 6 GLY CA C 45.5680 0.40 1 37 7 6 GLY N N 109.7470 0.40 1 38 8 7 ARG H H 8.0840 0.02 1 39 8 7 ARG HA H 4.3420 0.02 1 40 8 7 ARG HB2 H 1.8010 0.02 2 41 8 7 ARG HB3 H 1.8010 0.02 2 42 8 7 ARG HG2 H 1.6260 0.02 2 43 8 7 ARG HG3 H 1.6260 0.02 2 44 8 7 ARG HD2 H 3.1590 0.02 2 45 8 7 ARG HD3 H 3.1590 0.02 2 46 8 7 ARG C C 176.0160 0.40 1 47 8 7 ARG CA C 55.8330 0.40 1 48 8 7 ARG CB C 30.4440 0.40 1 49 8 7 ARG CG C 26.5270 0.40 1 50 8 7 ARG CD C 43.2340 0.40 1 51 8 7 ARG N N 120.0590 0.40 1 52 9 8 ASN H H 8.4110 0.02 1 53 9 8 ASN HA H 4.3320 0.02 1 54 9 8 ASN HB2 H 2.7460 0.02 2 55 9 8 ASN HB3 H 2.7460 0.02 2 56 9 8 ASN C C 174.6670 0.40 1 57 9 8 ASN CA C 53.4410 0.40 1 58 9 8 ASN CB C 38.4800 0.40 1 59 9 8 ASN N N 119.3790 0.40 1 60 10 9 ARG H H 8.1380 0.02 1 61 10 9 ARG HA H 4.6490 0.02 1 62 10 9 ARG HB2 H 1.8190 0.02 2 63 10 9 ARG HB3 H 1.8190 0.02 2 64 10 9 ARG HG2 H 1.6880 0.02 2 65 10 9 ARG HG3 H 1.6880 0.02 2 66 10 9 ARG HD2 H 3.1000 0.02 2 67 10 9 ARG HD3 H 3.1000 0.02 2 68 10 9 ARG CA C 53.1470 0.40 1 69 10 9 ARG CB C 30.1970 0.40 1 70 10 9 ARG N N 121.7000 0.40 1 71 11 10 PRO HA H 4.4430 0.02 1 72 11 10 PRO HB2 H 2.2470 0.02 2 73 11 10 PRO HB3 H 2.2470 0.02 2 74 11 10 PRO HG2 H 1.9640 0.02 2 75 11 10 PRO HG3 H 1.9640 0.02 2 76 11 10 PRO HD2 H 3.6700 0.02 2 77 11 10 PRO HD3 H 3.6700 0.02 2 78 11 10 PRO C C 176.8150 0.40 1 79 11 10 PRO CA C 63.1770 0.40 1 80 11 10 PRO CB C 31.8200 0.40 1 81 11 10 PRO CG C 27.0520 0.40 1 82 11 10 PRO CD C 50.2680 0.40 1 83 12 11 SER H H 8.3250 0.02 1 84 12 11 SER HA H 4.4180 0.02 1 85 12 11 SER HB2 H 3.8030 0.02 2 86 12 11 SER HB3 H 3.8030 0.02 2 87 12 11 SER C C 173.7020 0.40 1 88 12 11 SER CA C 58.0310 0.40 1 89 12 11 SER CB C 64.0320 0.40 1 90 12 11 SER N N 116.2910 0.40 1 91 13 12 ALA H H 8.1660 0.02 1 92 13 12 ALA HA H 4.3880 0.02 1 93 13 12 ALA HB H 1.3430 0.02 1 94 13 12 ALA CA C 50.4580 0.40 1 95 13 12 ALA CB C 18.2570 0.40 1 96 13 12 ALA N N 126.8620 0.40 1 97 14 13 PRO HB2 H 1.9540 0.02 2 98 14 13 PRO HB3 H 1.9540 0.02 2 99 14 13 PRO HG2 H 1.9540 0.02 2 100 14 13 PRO HG3 H 1.9540 0.02 2 101 14 13 PRO C C 176.3680 0.40 1 102 14 13 PRO CA C 62.9370 0.40 1 103 14 13 PRO CB C 32.0220 0.40 1 104 14 13 PRO CG C 27.5100 0.40 1 105 14 13 PRO CD C 50.6690 0.40 1 106 15 14 LEU H H 7.8750 0.02 1 107 15 14 LEU HA H 4.2580 0.02 1 108 15 14 LEU HB2 H 1.6290 0.02 2 109 15 14 LEU HB3 H 1.6290 0.02 2 110 15 14 LEU HG H 1.4530 0.02 1 111 15 14 LEU HD1 H 0.8000 0.02 2 112 15 14 LEU HD2 H 0.8000 0.02 2 113 15 14 LEU C C 176.1240 0.40 1 114 15 14 LEU CA C 54.5270 0.40 1 115 15 14 LEU CB C 43.4180 0.40 1 116 15 14 LEU CG C 24.9660 0.40 1 117 15 14 LEU CD1 C 24.9660 0.40 2 118 15 14 LEU CD2 C 24.9660 0.40 2 119 15 14 LEU N N 120.9690 0.40 1 120 16 15 ASP H H 7.8500 0.02 1 121 16 15 ASP HA H 4.5930 0.02 1 122 16 15 ASP HB2 H 3.1180 0.02 2 123 16 15 ASP HB3 H 2.7140 0.02 2 124 16 15 ASP C C 176.2080 0.40 1 125 16 15 ASP CA C 52.4680 0.40 1 126 16 15 ASP CB C 41.6290 0.40 1 127 16 15 ASP N N 121.7800 0.40 1 128 17 16 SER H H 8.6580 0.02 1 129 17 16 SER HA H 4.1200 0.02 1 130 17 16 SER HB2 H 3.9400 0.02 2 131 17 16 SER HB3 H 3.9400 0.02 2 132 17 16 SER C C 177.2070 0.40 1 133 17 16 SER CA C 62.3220 0.40 1 134 17 16 SER N N 114.4350 0.40 1 135 18 17 GLN H H 8.1400 0.02 1 136 18 17 GLN HA H 4.1970 0.02 1 137 18 17 GLN HB2 H 2.1300 0.02 2 138 18 17 GLN HB3 H 2.1300 0.02 2 139 18 17 GLN HG2 H 2.3770 0.02 2 140 18 17 GLN HG3 H 2.3770 0.02 2 141 18 17 GLN C C 178.7150 0.40 1 142 18 17 GLN CA C 58.1130 0.40 1 143 18 17 GLN CB C 28.0400 0.40 1 144 18 17 GLN N N 122.4030 0.40 1 145 19 18 ALA H H 8.4550 0.02 1 146 19 18 ALA HA H 4.1760 0.02 1 147 19 18 ALA HB H 1.4920 0.02 1 148 19 18 ALA C C 180.6160 0.40 1 149 19 18 ALA CA C 54.6050 0.40 1 150 19 18 ALA CB C 19.0280 0.40 1 151 19 18 ALA N N 124.7430 0.40 1 152 20 19 ALA H H 8.9930 0.02 1 153 20 19 ALA HA H 4.1790 0.02 1 154 20 19 ALA HB H 1.4700 0.02 1 155 20 19 ALA C C 179.2390 0.40 1 156 20 19 ALA CA C 55.2710 0.40 1 157 20 19 ALA CB C 18.1920 0.40 1 158 20 19 ALA N N 119.0890 0.40 1 159 21 20 ALA H H 7.7240 0.02 1 160 21 20 ALA HA H 4.0600 0.02 1 161 21 20 ALA HB H 1.5740 0.02 1 162 21 20 ALA C C 180.2300 0.40 1 163 21 20 ALA CA C 55.1430 0.40 1 164 21 20 ALA CB C 18.0280 0.40 1 165 21 20 ALA N N 119.2260 0.40 1 166 22 21 GLN H H 7.6380 0.02 1 167 22 21 GLN HA H 4.1290 0.02 1 168 22 21 GLN HB2 H 2.0700 0.02 2 169 22 21 GLN HB3 H 2.0700 0.02 2 170 22 21 GLN HG2 H 2.3770 0.02 2 171 22 21 GLN HG3 H 2.3770 0.02 2 172 22 21 GLN C C 179.3190 0.40 1 173 22 21 GLN CA C 58.7620 0.40 1 174 22 21 GLN CB C 28.0290 0.40 1 175 22 21 GLN CG C 33.5520 0.40 1 176 22 21 GLN N N 119.3100 0.40 1 177 23 22 VAL H H 8.4420 0.02 1 178 23 22 VAL HA H 3.9660 0.02 1 179 23 22 VAL HB H 1.9420 0.02 1 180 23 22 VAL HG1 H 1.1090 0.02 2 181 23 22 VAL HG2 H 0.7570 0.02 2 182 23 22 VAL C C 178.0260 0.40 1 183 23 22 VAL CA C 66.1420 0.40 1 184 23 22 VAL CB C 30.9660 0.40 1 185 23 22 VAL CG1 C 22.2050 0.40 2 186 23 22 VAL CG2 C 22.2050 0.40 2 187 23 22 VAL N N 121.5650 0.40 1 188 24 23 ALA H H 8.4950 0.02 1 189 24 23 ALA HA H 4.0960 0.02 1 190 24 23 ALA HB H 1.2510 0.02 1 191 24 23 ALA C C 178.7580 0.40 1 192 24 23 ALA CA C 55.9150 0.40 1 193 24 23 ALA CB C 16.6500 0.40 1 194 24 23 ALA N N 121.4000 0.40 1 195 25 24 SER H H 7.9360 0.02 1 196 25 24 SER HA H 4.0930 0.02 1 197 25 24 SER HB2 H 4.0930 0.02 2 198 25 24 SER HB3 H 4.0930 0.02 2 199 25 24 SER C C 177.2710 0.40 1 200 25 24 SER CA C 62.1660 0.40 1 201 25 24 SER CB C 63.0320 0.40 1 202 25 24 SER N N 112.1380 0.40 1 203 26 25 THR H H 7.7750 0.02 1 204 26 25 THR HA H 4.3800 0.02 1 205 26 25 THR HB H 4.0100 0.02 1 206 26 25 THR HG2 H 1.1920 0.02 1 207 26 25 THR C C 175.4560 0.40 1 208 26 25 THR CA C 67.1290 0.40 1 209 26 25 THR CB C 68.8000 0.40 1 210 26 25 THR CG2 C 18.5290 0.40 1 211 26 25 THR N N 119.7010 0.40 1 212 27 26 LEU H H 8.0060 0.02 1 213 27 26 LEU HA H 3.5630 0.02 1 214 27 26 LEU HB2 H 1.9430 0.02 2 215 27 26 LEU HB3 H 1.9430 0.02 2 216 27 26 LEU HG H 1.2170 0.02 1 217 27 26 LEU HD1 H 0.7420 0.02 2 218 27 26 LEU HD2 H 0.7420 0.02 2 219 27 26 LEU C C 178.3900 0.40 1 220 27 26 LEU CA C 57.6690 0.40 1 221 27 26 LEU CB C 42.0300 0.40 1 222 27 26 LEU N N 119.2700 0.40 1 223 28 27 GLN H H 8.4850 0.02 1 224 28 27 GLN HA H 3.8040 0.02 1 225 28 27 GLN HB2 H 2.1330 0.02 2 226 28 27 GLN HB3 H 2.1330 0.02 2 227 28 27 GLN HG2 H 2.5880 0.02 2 228 28 27 GLN HG3 H 2.5880 0.02 2 229 28 27 GLN C C 178.6570 0.40 1 230 28 27 GLN CA C 58.7120 0.40 1 231 28 27 GLN CB C 28.0290 0.40 1 232 28 27 GLN CG C 33.7650 0.40 1 233 28 27 GLN N N 115.8430 0.40 1 234 29 28 ALA H H 7.4320 0.02 1 235 29 28 ALA HA H 4.0080 0.02 1 236 29 28 ALA HB H 1.4650 0.02 1 237 29 28 ALA C C 178.2590 0.40 1 238 29 28 ALA CA C 53.9620 0.40 1 239 29 28 ALA CB C 18.7380 0.40 1 240 29 28 ALA N N 118.7790 0.40 1 241 30 29 LEU H H 7.3110 0.02 1 242 30 29 LEU HA H 3.9960 0.02 1 243 30 29 LEU HB2 H 1.5830 0.02 2 244 30 29 LEU HB3 H 1.9520 0.02 2 245 30 29 LEU HG H 1.5830 0.02 1 246 30 29 LEU HD1 H 0.6770 0.02 2 247 30 29 LEU HD2 H 0.6770 0.02 2 248 30 29 LEU C C 175.9240 0.40 1 249 30 29 LEU CA C 55.5640 0.40 1 250 30 29 LEU CB C 42.2660 0.40 1 251 30 29 LEU CG C 25.5510 0.40 1 252 30 29 LEU CD1 C 25.5510 0.40 2 253 30 29 LEU CD2 C 25.5510 0.40 2 254 30 29 LEU N N 113.4420 0.40 1 255 31 30 ALA H H 7.2230 0.02 1 256 31 30 ALA HA H 4.1720 0.02 1 257 31 30 ALA HB H 1.4670 0.02 1 258 31 30 ALA C C 176.3160 0.40 1 259 31 30 ALA CA C 51.6560 0.40 1 260 31 30 ALA CB C 18.0770 0.40 1 261 31 30 ALA N N 119.5630 0.40 1 262 32 31 THR H H 8.3990 0.02 1 263 32 31 THR HA H 4.9500 0.02 1 264 32 31 THR HG2 H 1.1370 0.02 1 265 32 31 THR CA C 58.1290 0.40 1 266 32 31 THR CB C 69.0980 0.40 1 267 32 31 THR N N 114.6130 0.40 1 268 33 32 PRO HA H 4.4380 0.02 1 269 33 32 PRO HB2 H 2.1400 0.02 2 270 33 32 PRO HB3 H 2.1400 0.02 2 271 33 32 PRO HG2 H 1.7910 0.02 2 272 33 32 PRO HG3 H 1.7910 0.02 2 273 33 32 PRO HD2 H 3.9410 0.02 2 274 33 32 PRO HD3 H 3.9410 0.02 2 275 33 32 PRO C C 178.2070 0.40 1 276 33 32 PRO CA C 66.9050 0.40 1 277 33 32 PRO CB C 31.2640 0.40 1 278 33 32 PRO CG C 30.3200 0.40 1 279 33 32 PRO CD C 51.0740 0.40 1 280 34 33 SER H H 8.4070 0.02 1 281 34 33 SER HA H 4.0260 0.02 1 282 34 33 SER HB2 H 3.8000 0.02 2 283 34 33 SER HB3 H 3.8000 0.02 2 284 34 33 SER C C 176.7420 0.40 1 285 34 33 SER CA C 61.7820 0.40 1 286 34 33 SER CB C 62.4320 0.40 1 287 34 33 SER N N 110.7670 0.40 1 288 35 34 ARG H H 7.3410 0.02 1 289 35 34 ARG HA H 4.0540 0.02 1 290 35 34 ARG HB2 H 2.0550 0.02 2 291 35 34 ARG HB3 H 2.0550 0.02 2 292 35 34 ARG HG2 H 1.6860 0.02 2 293 35 34 ARG HG3 H 1.6860 0.02 2 294 35 34 ARG C C 178.2830 0.40 1 295 35 34 ARG CA C 60.5320 0.40 1 296 35 34 ARG CB C 28.9530 0.40 1 297 35 34 ARG N N 120.1350 0.40 1 298 36 35 LEU H H 8.2260 0.02 1 299 36 35 LEU HA H 4.0540 0.02 1 300 36 35 LEU HG H 1.2860 0.02 1 301 36 35 LEU HD1 H 0.7490 0.02 2 302 36 35 LEU HD2 H 0.7490 0.02 2 303 36 35 LEU C C 180.6430 0.40 1 304 36 35 LEU CA C 57.8090 0.40 1 305 36 35 LEU CB C 41.7780 0.40 1 306 36 35 LEU N N 118.4540 0.40 1 307 37 36 MET H H 8.4470 0.02 1 308 37 36 MET HA H 3.9280 0.02 1 309 37 36 MET HG2 H 2.4330 0.02 2 310 37 36 MET HG3 H 2.6060 0.02 2 311 37 36 MET C C 177.6710 0.40 1 312 37 36 MET CA C 60.6130 0.40 1 313 37 36 MET CB C 33.1280 0.40 1 314 37 36 MET CG C 31.6530 0.40 1 315 37 36 MET N N 121.0730 0.40 1 316 38 37 ILE H H 7.7630 0.02 1 317 38 37 ILE HA H 3.4400 0.02 1 318 38 37 ILE HB H 1.9760 0.02 1 319 38 37 ILE HG2 H 0.6800 0.02 1 320 38 37 ILE HD1 H 0.6670 0.02 1 321 38 37 ILE C C 177.0920 0.40 1 322 38 37 ILE CA C 65.6750 0.40 1 323 38 37 ILE CB C 38.2550 0.40 1 324 38 37 ILE N N 118.2390 0.40 1 325 39 38 LEU H H 8.5380 0.02 1 326 39 38 LEU HA H 3.8260 0.02 1 327 39 38 LEU HD1 H 0.7760 0.02 2 328 39 38 LEU HD2 H 0.7760 0.02 2 329 39 38 LEU C C 178.9410 0.40 1 330 39 38 LEU CA C 58.0310 0.40 1 331 39 38 LEU CB C 41.7800 0.40 1 332 39 38 LEU CG C 28.1630 0.40 1 333 39 38 LEU CD1 C 26.1280 0.40 2 334 39 38 LEU CD2 C 26.1280 0.40 2 335 39 38 LEU N N 116.0730 0.40 1 336 40 39 THR H H 8.0860 0.02 1 337 40 39 THR HA H 3.9320 0.02 1 338 40 39 THR HG2 H 1.2210 0.02 1 339 40 39 THR C C 177.7470 0.40 1 340 40 39 THR CA C 65.5360 0.40 1 341 40 39 THR CB C 68.3600 0.40 1 342 40 39 THR N N 106.6780 0.40 1 343 41 40 GLN H H 7.5930 0.02 1 344 41 40 GLN HA H 4.0060 0.02 1 345 41 40 GLN HB2 H 2.1080 0.02 2 346 41 40 GLN HB3 H 2.1080 0.02 2 347 41 40 GLN HG2 H 2.4310 0.02 2 348 41 40 GLN HG3 H 2.4310 0.02 2 349 41 40 GLN C C 178.3480 0.40 1 350 41 40 GLN CA C 57.9250 0.40 1 351 41 40 GLN CB C 27.5200 0.40 1 352 41 40 GLN CG C 33.5640 0.40 1 353 41 40 GLN N N 122.3440 0.40 1 354 42 41 LEU H H 7.5700 0.02 1 355 42 41 LEU HB3 H 1.9150 0.02 2 356 42 41 LEU HD1 H 0.6430 0.02 2 357 42 41 LEU HD2 H 0.6430 0.02 2 358 42 41 LEU C C 178.4180 0.40 1 359 42 41 LEU CA C 55.5310 0.40 1 360 42 41 LEU CB C 41.3490 0.40 1 361 42 41 LEU CD1 C 26.0110 0.40 2 362 42 41 LEU CD2 C 26.0110 0.40 2 363 42 41 LEU N N 116.3020 0.40 1 364 43 42 ARG H H 7.6120 0.02 1 365 43 42 ARG HA H 3.9150 0.02 1 366 43 42 ARG HB2 H 1.9450 0.02 2 367 43 42 ARG HB3 H 1.9450 0.02 2 368 43 42 ARG HG2 H 1.7870 0.02 2 369 43 42 ARG HG3 H 1.7870 0.02 2 370 43 42 ARG HD2 H 3.0390 0.02 2 371 43 42 ARG HD3 H 3.0390 0.02 2 372 43 42 ARG C C 177.2050 0.40 1 373 43 42 ARG CA C 58.7040 0.40 1 374 43 42 ARG CB C 29.4430 0.40 1 375 43 42 ARG CG C 27.7270 0.40 1 376 43 42 ARG CD C 42.6140 0.40 1 377 43 42 ARG N N 119.9540 0.40 1 378 44 43 ASN H H 7.5670 0.02 1 379 44 43 ASN HA H 4.7600 0.02 1 380 44 43 ASN HB2 H 2.9230 0.02 2 381 44 43 ASN HB3 H 2.9230 0.02 2 382 44 43 ASN C C 174.5070 0.40 1 383 44 43 ASN CA C 53.9530 0.40 1 384 44 43 ASN CB C 39.0300 0.40 1 385 44 43 ASN N N 114.6820 0.40 1 386 45 44 GLY H H 7.3610 0.02 1 387 45 44 GLY HA2 H 3.9090 0.02 2 388 45 44 GLY HA3 H 3.9090 0.02 2 389 45 44 GLY CA C 44.2680 0.40 1 390 45 44 GLY N N 109.1130 0.40 1 391 46 45 PRO HB2 H 1.9800 0.02 2 392 46 45 PRO HB3 H 1.9800 0.02 2 393 46 45 PRO HG2 H 1.5980 0.02 2 394 46 45 PRO HG3 H 1.5980 0.02 2 395 46 45 PRO C C 178.4120 0.40 1 396 46 45 PRO CA C 62.5800 0.40 1 397 46 45 PRO CB C 33.1290 0.40 1 398 46 45 PRO CG C 26.5410 0.40 1 399 47 46 LEU H H 8.2520 0.02 1 400 47 46 LEU HA H 5.0310 0.02 1 401 47 46 LEU HD1 H 1.0310 0.02 2 402 47 46 LEU HD2 H 1.0310 0.02 2 403 47 46 LEU CA C 52.5500 0.40 1 404 47 46 LEU CB C 48.2100 0.40 1 405 47 46 LEU N N 120.3630 0.40 1 406 48 47 PRO HB2 H 2.3560 0.02 2 407 48 47 PRO HB3 H 2.3560 0.02 2 408 48 47 PRO HG2 H 2.1370 0.02 2 409 48 47 PRO HG3 H 2.1370 0.02 2 410 48 47 PRO HD2 H 3.7700 0.02 2 411 48 47 PRO HD3 H 3.7700 0.02 2 412 48 47 PRO C C 177.3130 0.40 1 413 48 47 PRO CA C 61.8350 0.40 1 414 48 47 PRO CB C 32.3830 0.40 1 415 48 47 PRO CG C 27.1570 0.40 1 416 49 48 VAL H H 9.0740 0.02 1 417 49 48 VAL HA H 3.6070 0.02 1 418 49 48 VAL HB H 2.1840 0.02 1 419 49 48 VAL HG1 H 1.0560 0.02 2 420 49 48 VAL HG2 H 1.0560 0.02 2 421 49 48 VAL C C 176.7100 0.40 1 422 49 48 VAL CA C 66.1880 0.40 1 423 49 48 VAL CB C 31.5810 0.40 1 424 49 48 VAL CG1 C 23.5710 0.40 2 425 49 48 VAL CG2 C 21.3780 0.40 2 426 49 48 VAL N N 119.3840 0.40 1 427 50 49 THR H H 7.8480 0.02 1 428 50 49 THR HA H 4.1810 0.02 1 429 50 49 THR HB H 3.8860 0.02 1 430 50 49 THR HG2 H 1.3070 0.02 1 431 50 49 THR C C 176.7170 0.40 1 432 50 49 THR CA C 65.0630 0.40 1 433 50 49 THR CB C 68.0320 0.40 1 434 50 49 THR CG2 C 22.6930 0.40 1 435 50 49 THR N N 111.2930 0.40 1 436 51 50 ASP H H 7.1080 0.02 1 437 51 50 ASP HA H 4.2050 0.02 1 438 51 50 ASP HB2 H 1.9590 0.02 2 439 51 50 ASP C C 174.7230 0.40 1 440 51 50 ASP CA C 56.7810 0.40 1 441 51 50 ASP CB C 41.1110 0.40 1 442 51 50 ASP N N 120.1380 0.40 1 443 52 51 LEU H H 7.9430 0.02 1 444 52 51 LEU HA H 3.9850 0.02 1 445 52 51 LEU HB2 H 1.6510 0.02 2 446 52 51 LEU HB3 H 1.6510 0.02 2 447 52 51 LEU HG H 1.6510 0.02 1 448 52 51 LEU HD1 H 0.8590 0.02 2 449 52 51 LEU HD2 H 0.8590 0.02 2 450 52 51 LEU C C 177.0890 0.40 1 451 52 51 LEU CA C 58.1610 0.40 1 452 52 51 LEU CB C 41.7800 0.40 1 453 52 51 LEU CG C 25.6200 0.40 1 454 52 51 LEU CD1 C 25.6200 0.40 2 455 52 51 LEU CD2 C 25.6200 0.40 2 456 52 51 LEU N N 121.0890 0.40 1 457 53 52 ALA H H 8.4800 0.02 1 458 53 52 ALA HA H 3.8720 0.02 1 459 53 52 ALA HB H 1.5120 0.02 1 460 53 52 ALA C C 179.4660 0.40 1 461 53 52 ALA CA C 55.6630 0.40 1 462 53 52 ALA CB C 17.6190 0.40 1 463 53 52 ALA N N 119.2370 0.40 1 464 54 53 GLU H H 7.7050 0.02 1 465 54 53 GLU HA H 4.0540 0.02 1 466 54 53 GLU HG2 H 2.3660 0.02 2 467 54 53 GLU HG3 H 2.3660 0.02 2 468 54 53 GLU C C 179.0730 0.40 1 469 54 53 GLU CA C 58.8270 0.40 1 470 54 53 GLU CB C 29.4000 0.40 1 471 54 53 GLU N N 115.6550 0.40 1 472 55 54 ALA H H 7.9280 0.02 1 473 55 54 ALA HA H 4.1370 0.02 1 474 55 54 ALA HB H 1.4480 0.02 1 475 55 54 ALA C C 179.7710 0.40 1 476 55 54 ALA CA C 54.6610 0.40 1 477 55 54 ALA CB C 18.2350 0.40 1 478 55 54 ALA N N 120.2760 0.40 1 479 56 55 ILE H H 7.5070 0.02 1 480 56 55 ILE HB H 2.0890 0.02 1 481 56 55 ILE HG12 H 1.5570 0.02 2 482 56 55 ILE HG13 H 1.5570 0.02 2 483 56 55 ILE HG2 H 0.8470 0.02 1 484 56 55 ILE HD1 H 0.8470 0.02 1 485 56 55 ILE C C 176.0530 0.40 1 486 56 55 ILE CA C 60.5510 0.40 1 487 56 55 ILE CB C 38.4970 0.40 1 488 56 55 ILE CG1 C 25.0450 0.40 1 489 56 55 ILE CG2 C 17.2100 0.40 1 490 56 55 ILE CD1 C 17.2100 0.40 1 491 56 55 ILE N N 107.1950 0.40 1 492 57 56 GLY H H 7.7570 0.02 1 493 57 56 GLY HA2 H 3.9090 0.02 2 494 57 56 GLY HA3 H 3.9090 0.02 2 495 57 56 GLY C C 174.4210 0.40 1 496 57 56 GLY CA C 46.9600 0.40 1 497 57 56 GLY N N 111.1080 0.40 1 498 58 57 MET H H 7.6590 0.02 1 499 58 57 MET HA H 3.9330 0.02 1 500 58 57 MET HG2 H 2.5060 0.02 2 501 58 57 MET HG3 H 2.5060 0.02 2 502 58 57 MET C C 174.1570 0.40 1 503 58 57 MET CA C 54.0910 0.40 1 504 58 57 MET CB C 38.0620 0.40 1 505 58 57 MET CG C 32.3140 0.40 1 506 58 57 MET N N 118.0890 0.40 1 507 59 58 GLU H H 8.5230 0.02 1 508 59 58 GLU HA H 4.3400 0.02 1 509 59 58 GLU HG2 H 2.4400 0.02 2 510 59 58 GLU HG3 H 2.4400 0.02 2 511 59 58 GLU C C 178.3550 0.40 1 512 59 58 GLU CA C 56.6430 0.40 1 513 59 58 GLU CB C 30.0290 0.40 1 514 59 58 GLU CG C 36.1980 0.40 1 515 59 58 GLU N N 121.6560 0.40 1 516 60 59 GLN H H 9.0090 0.02 1 517 60 59 GLN HA H 4.2140 0.02 1 518 60 59 GLN HG2 H 2.2600 0.02 2 519 60 59 GLN HG3 H 2.4260 0.02 2 520 60 59 GLN C C 177.9610 0.40 1 521 60 59 GLN CA C 60.6160 0.40 1 522 60 59 GLN CB C 29.0150 0.40 1 523 60 59 GLN CG C 34.0820 0.40 1 524 60 59 GLN N N 123.6860 0.40 1 525 61 60 SER H H 8.9640 0.02 1 526 61 60 SER C C 176.8010 0.40 1 527 61 60 SER CA C 61.2130 0.40 1 528 61 60 SER N N 115.1010 0.40 1 529 62 61 ALA H H 7.1030 0.02 1 530 62 61 ALA HA H 4.3510 0.02 1 531 62 61 ALA HB H 1.6010 0.02 1 532 62 61 ALA C C 180.6350 0.40 1 533 62 61 ALA CA C 54.2580 0.40 1 534 62 61 ALA CB C 18.6230 0.40 1 535 62 61 ALA N N 126.0690 0.40 1 536 63 62 VAL H H 7.9710 0.02 1 537 63 62 VAL HB H 1.6040 0.02 1 538 63 62 VAL HG1 H 0.8820 0.02 2 539 63 62 VAL HG2 H 0.8820 0.02 2 540 63 62 VAL C C 177.8420 0.40 1 541 63 62 VAL CA C 66.7980 0.40 1 542 63 62 VAL CB C 31.2640 0.40 1 543 63 62 VAL CG1 C 22.7640 0.40 2 544 63 62 VAL CG2 C 22.7640 0.40 2 545 63 62 VAL N N 119.2520 0.40 1 546 64 63 SER H H 8.7430 0.02 1 547 64 63 SER HA H 4.0340 0.02 1 548 64 63 SER HB2 H 4.0340 0.02 2 549 64 63 SER HB3 H 4.0340 0.02 2 550 64 63 SER C C 176.8350 0.40 1 551 64 63 SER CA C 62.4000 0.40 1 552 64 63 SER CB C 62.7520 0.40 1 553 64 63 SER N N 115.4940 0.40 1 554 65 64 HIS H H 7.8040 0.02 1 555 65 64 HIS HA H 4.3600 0.02 1 556 65 64 HIS HB2 H 3.2600 0.02 2 557 65 64 HIS HB3 H 3.2600 0.02 2 558 65 64 HIS C C 177.7310 0.40 1 559 65 64 HIS CA C 59.9980 0.40 1 560 65 64 HIS CB C 29.9340 0.40 1 561 65 64 HIS N N 120.0100 0.40 1 562 66 65 GLN H H 7.7510 0.02 1 563 66 65 GLN HA H 4.0350 0.02 1 564 66 65 GLN HG2 H 2.3000 0.02 2 565 66 65 GLN HG3 H 2.3000 0.02 2 566 66 65 GLN C C 179.0550 0.40 1 567 66 65 GLN CA C 57.5300 0.40 1 568 66 65 GLN CG C 31.8190 0.40 1 569 66 65 GLN N N 115.5900 0.40 1 570 67 66 LEU H H 8.6480 0.02 1 571 67 66 LEU HA H 3.9470 0.02 1 572 67 66 LEU HB2 H 1.6740 0.02 2 573 67 66 LEU HB3 H 1.6740 0.02 2 574 67 66 LEU HD1 H 0.1340 0.02 2 575 67 66 LEU HD2 H 0.6850 0.02 2 576 67 66 LEU C C 178.3340 0.40 1 577 67 66 LEU CA C 57.8460 0.40 1 578 67 66 LEU CB C 41.1030 0.40 1 579 67 66 LEU N N 118.7460 0.40 1 580 68 67 ARG H H 7.6070 0.02 1 581 68 67 ARG HA H 3.9430 0.02 1 582 68 67 ARG HB2 H 1.9180 0.02 2 583 68 67 ARG HB3 H 1.9180 0.02 2 584 68 67 ARG HG2 H 1.6160 0.02 2 585 68 67 ARG HG3 H 1.6160 0.02 2 586 68 67 ARG HD2 H 3.2260 0.02 2 587 68 67 ARG HD3 H 3.2260 0.02 2 588 68 67 ARG C C 178.8070 0.40 1 589 68 67 ARG CA C 59.3770 0.40 1 590 68 67 ARG CB C 29.4750 0.40 1 591 68 67 ARG CD C 43.5080 0.40 1 592 68 67 ARG N N 119.6100 0.40 1 593 69 68 VAL H H 7.2590 0.02 1 594 69 68 VAL HA H 3.6330 0.02 1 595 69 68 VAL HG1 H 0.8680 0.02 2 596 69 68 VAL HG2 H 0.8680 0.02 2 597 69 68 VAL C C 178.6900 0.40 1 598 69 68 VAL CA C 66.4540 0.40 1 599 69 68 VAL CB C 31.7790 0.40 1 600 69 68 VAL CG1 C 21.1550 0.40 2 601 69 68 VAL CG2 C 21.1550 0.40 2 602 69 68 VAL N N 119.7190 0.40 1 603 70 69 LEU H H 8.3750 0.02 1 604 70 69 LEU HA H 3.9480 0.02 1 605 70 69 LEU HB2 H 1.9110 0.02 2 606 70 69 LEU HB3 H 1.9110 0.02 2 607 70 69 LEU HD1 H 0.8300 0.02 2 608 70 69 LEU HD2 H 0.8300 0.02 2 609 70 69 LEU C C 179.1440 0.40 1 610 70 69 LEU CA C 57.7500 0.40 1 611 70 69 LEU CB C 41.8600 0.40 1 612 70 69 LEU CD1 C 24.6780 0.40 2 613 70 69 LEU CD2 C 24.6780 0.40 2 614 70 69 LEU N N 117.5320 0.40 1 615 71 70 ARG H H 8.8220 0.02 1 616 71 70 ARG HA H 3.9310 0.02 1 617 71 70 ARG HG2 H 1.8890 0.02 2 618 71 70 ARG HG3 H 1.8890 0.02 2 619 71 70 ARG C C 180.4990 0.40 1 620 71 70 ARG CA C 58.7770 0.40 1 621 71 70 ARG CB C 30.1550 0.40 1 622 71 70 ARG CG C 27.1720 0.40 1 623 71 70 ARG N N 122.4980 0.40 1 624 72 71 ASN H H 8.1440 0.02 1 625 72 71 ASN HB2 H 2.9920 0.02 2 626 72 71 ASN HB3 H 2.9920 0.02 2 627 72 71 ASN C C 177.1700 0.40 1 628 72 71 ASN CA C 55.7770 0.40 1 629 72 71 ASN CB C 37.7340 0.40 1 630 72 71 ASN N N 121.8160 0.40 1 631 73 72 LEU H H 7.8040 0.02 1 632 73 72 LEU HA H 4.3450 0.02 1 633 73 72 LEU HB2 H 1.7240 0.02 2 634 73 72 LEU HB3 H 1.7240 0.02 2 635 73 72 LEU HD1 H 0.8340 0.02 2 636 73 72 LEU HD2 H 0.8340 0.02 2 637 73 72 LEU C C 176.9840 0.40 1 638 73 72 LEU CA C 55.1250 0.40 1 639 73 72 LEU CB C 43.2690 0.40 1 640 73 72 LEU CD1 C 26.1660 0.40 2 641 73 72 LEU CD2 C 26.1660 0.40 2 642 73 72 LEU N N 117.0440 0.40 1 643 74 73 GLY H H 7.8510 0.02 1 644 74 73 GLY HA2 H 3.7330 0.02 2 645 74 73 GLY HA3 H 3.7330 0.02 2 646 74 73 GLY C C 173.2660 0.40 1 647 74 73 GLY CA C 46.0220 0.40 1 648 74 73 GLY N N 106.6210 0.40 1 649 75 74 LEU H H 7.8080 0.02 1 650 75 74 LEU HB2 H 1.5770 0.02 2 651 75 74 LEU HB3 H 1.5770 0.02 2 652 75 74 LEU HD1 H 0.8140 0.02 2 653 75 74 LEU HD2 H 0.8140 0.02 2 654 75 74 LEU C C 177.5620 0.40 1 655 75 74 LEU CA C 56.0310 0.40 1 656 75 74 LEU CB C 44.4440 0.40 1 657 75 74 LEU CG C 27.0270 0.40 1 658 75 74 LEU CD1 C 27.0270 0.40 2 659 75 74 LEU CD2 C 23.8710 0.40 2 660 75 74 LEU N N 114.5820 0.40 1 661 76 75 VAL H H 7.0790 0.02 1 662 76 75 VAL HA H 4.5270 0.02 1 663 76 75 VAL HB H 2.0120 0.02 1 664 76 75 VAL HG1 H 0.7290 0.02 2 665 76 75 VAL HG2 H 0.7290 0.02 2 666 76 75 VAL C C 173.9220 0.40 1 667 76 75 VAL CA C 57.9430 0.40 1 668 76 75 VAL CB C 36.0290 0.40 1 669 76 75 VAL CG1 C 21.7170 0.40 2 670 76 75 VAL CG2 C 21.7170 0.40 2 671 76 75 VAL N N 110.9800 0.40 1 672 77 76 VAL H H 9.0240 0.02 1 673 77 76 VAL HA H 5.3020 0.02 1 674 77 76 VAL HB H 1.9940 0.02 1 675 77 76 VAL HG1 H 0.8270 0.02 2 676 77 76 VAL HG2 H 0.8270 0.02 2 677 77 76 VAL C C 174.0410 0.40 1 678 77 76 VAL CA C 59.9990 0.40 1 679 77 76 VAL CG1 C 20.8060 0.40 2 680 77 76 VAL CG2 C 20.8060 0.40 2 681 77 76 VAL N N 118.6190 0.40 1 682 78 77 GLY H H 8.2650 0.02 1 683 78 77 GLY HA2 H 4.4510 0.02 2 684 78 77 GLY HA3 H 4.4510 0.02 2 685 78 77 GLY C C 172.2250 0.40 1 686 78 77 GLY CA C 44.4620 0.40 1 687 78 77 GLY N N 109.4510 0.40 1 688 79 78 ASP H H 8.4790 0.02 1 689 79 78 ASP HA H 4.7460 0.02 1 690 79 78 ASP HB2 H 2.3980 0.02 2 691 79 78 ASP HB3 H 2.3980 0.02 2 692 79 78 ASP C C 174.8170 0.40 1 693 79 78 ASP CA C 53.1110 0.40 1 694 79 78 ASP CB C 43.6550 0.40 1 695 79 78 ASP N N 122.8260 0.40 1 696 80 79 ARG H H 8.5800 0.02 1 697 80 79 ARG HA H 4.4120 0.02 1 698 80 79 ARG HB2 H 1.7660 0.02 2 699 80 79 ARG HB3 H 1.7660 0.02 2 700 80 79 ARG HG2 H 1.5250 0.02 2 701 80 79 ARG HG3 H 1.5250 0.02 2 702 80 79 ARG HD2 H 3.1440 0.02 2 703 80 79 ARG HD3 H 3.1440 0.02 2 704 80 79 ARG C C 175.5460 0.40 1 705 80 79 ARG CA C 56.3180 0.40 1 706 80 79 ARG CB C 30.3760 0.40 1 707 80 79 ARG CG C 27.0910 0.40 1 708 80 79 ARG CD C 43.0740 0.40 1 709 80 79 ARG N N 122.6130 0.40 1 710 81 80 ALA H H 8.3960 0.02 1 711 81 80 ALA HA H 4.4520 0.02 1 712 81 80 ALA HB H 1.2130 0.02 1 713 81 80 ALA C C 177.1260 0.40 1 714 81 80 ALA CA C 51.6200 0.40 1 715 81 80 ALA CB C 19.2600 0.40 1 716 81 80 ALA N N 129.2630 0.40 1 717 82 81 GLY H H 8.6410 0.02 1 718 82 81 GLY HA2 H 3.7180 0.02 2 719 82 81 GLY HA3 H 4.0000 0.02 2 720 82 81 GLY C C 174.8560 0.40 1 721 82 81 GLY CA C 46.3920 0.40 1 722 82 81 GLY N N 112.7390 0.40 1 723 83 82 ARG H H 8.7280 0.02 1 724 83 82 ARG HA H 4.3230 0.02 1 725 83 82 ARG HB2 H 1.9840 0.02 2 726 83 82 ARG HB3 H 1.9840 0.02 2 727 83 82 ARG HG2 H 1.6940 0.02 2 728 83 82 ARG HG3 H 1.6940 0.02 2 729 83 82 ARG HD2 H 3.2120 0.02 2 730 83 82 ARG HD3 H 3.2120 0.02 2 731 83 82 ARG C C 176.3390 0.40 1 732 83 82 ARG CA C 56.6900 0.40 1 733 83 82 ARG CB C 30.2210 0.40 1 734 83 82 ARG CG C 26.6780 0.40 1 735 83 82 ARG CD C 43.2830 0.40 1 736 83 82 ARG N N 124.7800 0.40 1 737 84 83 SER H H 7.8210 0.02 1 738 84 83 SER HB2 H 3.7990 0.02 2 739 84 83 SER HB3 H 3.7990 0.02 2 740 84 83 SER C C 172.8690 0.40 1 741 84 83 SER CA C 56.8340 0.40 1 742 84 83 SER CB C 65.1910 0.40 1 743 84 83 SER N N 114.6780 0.40 1 744 85 84 ILE H H 8.2320 0.02 1 745 85 84 ILE HB H 1.6640 0.02 1 746 85 84 ILE HG12 H 1.0430 0.02 2 747 85 84 ILE HG13 H 1.0430 0.02 2 748 85 84 ILE HG2 H 0.7570 0.02 1 749 85 84 ILE HD1 H 0.3330 0.02 1 750 85 84 ILE C C 175.5210 0.40 1 751 85 84 ILE CA C 60.2350 0.40 1 752 85 84 ILE CB C 38.1360 0.40 1 753 85 84 ILE CG1 C 27.4360 0.40 1 754 85 84 ILE CD1 C 16.5910 0.40 1 755 85 84 ILE N N 122.9960 0.40 1 756 86 85 VAL H H 8.4950 0.02 1 757 86 85 VAL HA H 4.3100 0.02 1 758 86 85 VAL HB H 1.6660 0.02 1 759 86 85 VAL HG1 H 0.7450 0.02 2 760 86 85 VAL HG2 H 0.7450 0.02 2 761 86 85 VAL C C 174.8180 0.40 1 762 86 85 VAL CA C 59.7380 0.40 1 763 86 85 VAL CB C 34.2210 0.40 1 764 86 85 VAL CG1 C 20.5560 0.40 2 765 86 85 VAL CG2 C 20.5560 0.40 2 766 86 85 VAL N N 121.8450 0.40 1 767 87 86 TYR H H 8.4880 0.02 1 768 87 86 TYR HA H 4.3190 0.02 1 769 87 86 TYR HB2 H 2.7220 0.02 2 770 87 86 TYR HB3 H 2.7220 0.02 2 771 87 86 TYR C C 173.8080 0.40 1 772 87 86 TYR CA C 57.4650 0.40 1 773 87 86 TYR CB C 41.4800 0.40 1 774 87 86 TYR N N 125.0200 0.40 1 775 88 87 SER H H 8.7180 0.02 1 776 88 87 SER HA H 5.4140 0.02 1 777 88 87 SER HB2 H 3.7210 0.02 2 778 88 87 SER HB3 H 3.7210 0.02 2 779 88 87 SER C C 174.6930 0.40 1 780 88 87 SER CA C 56.1130 0.40 1 781 88 87 SER CB C 66.3090 0.40 1 782 88 87 SER N N 110.6810 0.40 1 783 89 88 LEU H H 9.0340 0.02 1 784 89 88 LEU HA H 4.9270 0.02 1 785 89 88 LEU HD1 H 0.8620 0.02 2 786 89 88 LEU HD2 H 0.8620 0.02 2 787 89 88 LEU C C 179.0310 0.40 1 788 89 88 LEU CA C 55.3250 0.40 1 789 89 88 LEU CB C 41.7200 0.40 1 790 89 88 LEU N N 119.6120 0.40 1 791 90 89 TYR H H 8.0750 0.02 1 792 90 89 TYR HA H 4.6220 0.02 1 793 90 89 TYR HB2 H 2.7180 0.02 2 794 90 89 TYR HB3 H 2.7180 0.02 2 795 90 89 TYR CA C 61.7120 0.40 1 796 90 89 TYR N N 120.5400 0.40 1 797 93 92 HIS C C 177.8500 0.40 1 798 94 93 VAL H H 8.1640 0.02 1 799 94 93 VAL HA H 3.5010 0.02 1 800 94 93 VAL HB H 2.2500 0.02 1 801 94 93 VAL HG1 H 1.0490 0.02 2 802 94 93 VAL HG2 H 1.0490 0.02 2 803 94 93 VAL C C 176.7850 0.40 1 804 94 93 VAL CA C 66.6660 0.40 1 805 94 93 VAL CB C 31.6370 0.40 1 806 94 93 VAL CG1 C 22.0200 0.40 2 807 94 93 VAL CG2 C 22.0200 0.40 2 808 94 93 VAL N N 120.2110 0.40 1 809 95 94 ALA H H 6.9420 0.02 1 810 95 94 ALA HA H 3.7900 0.02 1 811 95 94 ALA HB H 1.4270 0.02 1 812 95 94 ALA C C 177.9790 0.40 1 813 95 94 ALA CA C 55.4790 0.40 1 814 95 94 ALA CB C 18.1100 0.40 1 815 95 94 ALA N N 119.2210 0.40 1 816 96 95 GLN H H 7.7950 0.02 1 817 96 95 GLN HA H 4.0350 0.02 1 818 96 95 GLN HB2 H 2.1390 0.02 2 819 96 95 GLN HB3 H 2.1390 0.02 2 820 96 95 GLN HG2 H 2.4340 0.02 2 821 96 95 GLN HG3 H 2.4340 0.02 2 822 96 95 GLN C C 177.9930 0.40 1 823 96 95 GLN CA C 58.8420 0.40 1 824 96 95 GLN CB C 28.0290 0.40 1 825 96 95 GLN N N 115.4160 0.40 1 826 97 96 LEU H H 8.1970 0.02 1 827 97 96 LEU HA H 3.8490 0.02 1 828 97 96 LEU HD1 H 0.7250 0.02 2 829 97 96 LEU HD2 H 0.7250 0.02 2 830 97 96 LEU C C 177.9740 0.40 1 831 97 96 LEU CA C 59.2820 0.40 1 832 97 96 LEU CB C 41.0460 0.40 1 833 97 96 LEU CD1 C 24.3610 0.40 2 834 97 96 LEU CD2 C 24.3610 0.40 2 835 97 96 LEU N N 120.7580 0.40 1 836 98 97 LEU H H 7.6600 0.02 1 837 98 97 LEU HA H 3.8300 0.02 1 838 98 97 LEU HD1 H 0.7350 0.02 2 839 98 97 LEU HD2 H 0.7350 0.02 2 840 98 97 LEU C C 178.2190 0.40 1 841 98 97 LEU CA C 57.7300 0.40 1 842 98 97 LEU CB C 41.8620 0.40 1 843 98 97 LEU N N 117.5670 0.40 1 844 99 98 ASP H H 8.2950 0.02 1 845 99 98 ASP HA H 4.1090 0.02 1 846 99 98 ASP HB2 H 2.5510 0.02 2 847 99 98 ASP HB3 H 2.8710 0.02 2 848 99 98 ASP C C 179.3820 0.40 1 849 99 98 ASP CA C 58.0350 0.40 1 850 99 98 ASP CB C 39.8390 0.40 1 851 99 98 ASP N N 118.6070 0.40 1 852 100 99 GLU H H 8.3340 0.02 1 853 100 99 GLU HA H 3.8490 0.02 1 854 100 99 GLU C C 179.3890 0.40 1 855 100 99 GLU CA C 58.0230 0.40 1 856 100 99 GLU CB C 29.0290 0.40 1 857 100 99 GLU N N 117.5420 0.40 1 858 101 100 ALA H H 8.5500 0.02 1 859 101 100 ALA HA H 3.9980 0.02 1 860 101 100 ALA C C 180.1840 0.40 1 861 101 100 ALA CA C 55.5200 0.40 1 862 101 100 ALA CB C 17.6190 0.40 1 863 101 100 ALA N N 122.8900 0.40 1 864 102 101 ILE H H 8.4930 0.02 1 865 102 101 ILE HA H 3.5890 0.02 1 866 102 101 ILE C C 178.1140 0.40 1 867 102 101 ILE CA C 65.3760 0.40 1 868 102 101 ILE CB C 38.0290 0.40 1 869 102 101 ILE N N 119.9520 0.40 1 870 103 102 TYR H H 8.5200 0.02 1 871 103 102 TYR HA H 4.1710 0.02 1 872 103 102 TYR HB2 H 2.5880 0.02 2 873 103 102 TYR HB3 H 2.7630 0.02 2 874 103 102 TYR C C 179.7720 0.40 1 875 103 102 TYR CA C 60.7240 0.40 1 876 103 102 TYR CB C 37.5000 0.40 1 877 103 102 TYR N N 120.6250 0.40 1 878 104 103 HIS H H 8.6220 0.02 1 879 104 103 HIS HA H 4.4250 0.02 1 880 104 103 HIS HB2 H 3.2220 0.02 2 881 104 103 HIS HB3 H 3.2220 0.02 2 882 104 103 HIS C C 176.3770 0.40 1 883 104 103 HIS CA C 60.0430 0.40 1 884 104 103 HIS CB C 29.0290 0.40 1 885 104 103 HIS N N 117.4560 0.40 1 886 105 104 SER H H 7.9000 0.02 1 887 105 104 SER C C 176.7120 0.40 1 888 105 104 SER CA C 61.8520 0.40 1 889 105 104 SER CB C 63.5500 0.40 1 890 105 104 SER N N 113.5960 0.40 1 891 106 105 GLU H H 8.1810 0.02 1 892 106 105 GLU HA H 4.0130 0.02 1 893 106 105 GLU HB2 H 2.0990 0.02 2 894 106 105 GLU HB3 H 2.0990 0.02 2 895 106 105 GLU HG2 H 2.3690 0.02 2 896 106 105 GLU HG3 H 2.3690 0.02 2 897 106 105 GLU C C 177.9020 0.40 1 898 106 105 GLU CA C 58.0310 0.40 1 899 106 105 GLU CB C 29.2790 0.40 1 900 106 105 GLU N N 119.0220 0.40 1 901 107 106 HIS H H 7.7700 0.02 1 902 107 106 HIS HA H 4.4070 0.02 1 903 107 106 HIS HB2 H 2.9830 0.02 2 904 107 106 HIS HB3 H 3.3710 0.02 2 905 107 106 HIS C C 175.5750 0.40 1 906 107 106 HIS CA C 57.3430 0.40 1 907 107 106 HIS CB C 28.5800 0.40 1 908 107 106 HIS N N 116.4820 0.40 1 909 108 107 LEU H H 7.6820 0.02 1 910 108 107 LEU HA H 4.0540 0.02 1 911 108 107 LEU HB2 H 1.3470 0.02 2 912 108 107 LEU HB3 H 1.3470 0.02 2 913 108 107 LEU HG H 1.3470 0.02 1 914 108 107 LEU HD1 H 0.6050 0.02 2 915 108 107 LEU HD2 H 0.6050 0.02 2 916 108 107 LEU C C 177.4040 0.40 1 917 108 107 LEU CA C 55.9910 0.40 1 918 108 107 LEU CB C 42.0300 0.40 1 919 108 107 LEU CG C 24.1280 0.40 1 920 108 107 LEU CD1 C 24.1280 0.40 2 921 108 107 LEU CD2 C 24.1280 0.40 2 922 108 107 LEU N N 120.3460 0.40 1 923 109 108 HIS H H 8.0300 0.02 1 924 109 108 HIS HA H 4.0540 0.02 1 925 109 108 HIS HB2 H 3.1900 0.02 2 926 109 108 HIS HB3 H 3.1900 0.02 2 927 109 108 HIS C C 174.6060 0.40 1 928 109 108 HIS CA C 56.0290 0.40 1 929 109 108 HIS CB C 28.5170 0.40 1 930 109 108 HIS N N 117.2220 0.40 1 931 110 109 LEU H H 7.9730 0.02 1 932 110 109 LEU HA H 4.2980 0.02 1 933 110 109 LEU HB2 H 1.6160 0.02 2 934 110 109 LEU HB3 H 1.6160 0.02 2 935 110 109 LEU HG H 1.6160 0.02 1 936 110 109 LEU HD1 H 0.8530 0.02 2 937 110 109 LEU HD2 H 0.8530 0.02 2 938 110 109 LEU C C 178.0280 0.40 1 939 110 109 LEU CA C 55.5740 0.40 1 940 110 109 LEU CB C 42.0760 0.40 1 941 110 109 LEU CG C 24.2120 0.40 1 942 110 109 LEU CD1 C 24.2120 0.40 2 943 110 109 LEU CD2 C 24.2120 0.40 2 944 110 109 LEU N N 121.1140 0.40 1 945 111 110 GLY H H 8.2550 0.02 1 946 111 110 GLY HA2 H 3.9600 0.02 2 947 111 110 GLY HA3 H 3.9600 0.02 2 948 111 110 GLY C C 174.6060 0.40 1 949 111 110 GLY CA C 45.5800 0.40 1 950 111 110 GLY N N 108.6310 0.40 1 951 112 111 LEU H H 7.9810 0.02 1 952 112 111 LEU HA H 4.3590 0.02 1 953 112 111 LEU HB2 H 1.6100 0.02 2 954 112 111 LEU HB3 H 1.6100 0.02 2 955 112 111 LEU HG H 1.6100 0.02 1 956 112 111 LEU HD1 H 0.8460 0.02 2 957 112 111 LEU HD2 H 0.8460 0.02 2 958 112 111 LEU C C 177.7010 0.40 1 959 112 111 LEU CA C 55.4760 0.40 1 960 112 111 LEU CB C 41.8990 0.40 1 961 112 111 LEU CG C 24.1250 0.40 1 962 112 111 LEU CD1 C 24.1250 0.40 2 963 112 111 LEU CD2 C 24.1250 0.40 2 964 112 111 LEU N N 121.0220 0.40 1 965 113 112 SER H H 8.2150 0.02 1 966 113 112 SER HA H 4.4320 0.02 1 967 113 112 SER HB2 H 3.8670 0.02 2 968 113 112 SER HB3 H 3.8670 0.02 2 969 113 112 SER C C 174.3810 0.40 1 970 113 112 SER CA C 58.5270 0.40 1 971 113 112 SER CB C 63.5930 0.40 1 972 113 112 SER N N 115.4710 0.40 1 973 114 113 ASP H H 8.2030 0.02 1 974 114 113 ASP HA H 4.4270 0.02 1 975 114 113 ASP HB2 H 2.6500 0.02 2 976 114 113 ASP HB3 H 2.6500 0.02 2 977 114 113 ASP C C 175.9580 0.40 1 978 114 113 ASP CA C 54.2130 0.40 1 979 114 113 ASP CB C 41.0300 0.40 1 980 114 113 ASP N N 121.6960 0.40 1 981 115 114 ARG H H 8.0160 0.02 1 982 115 114 ARG HA H 4.2720 0.02 1 983 115 114 ARG HB2 H 1.6100 0.02 2 984 115 114 ARG HB3 H 1.6100 0.02 2 985 115 114 ARG HG2 H 1.6100 0.02 2 986 115 114 ARG HG3 H 1.6100 0.02 2 987 115 114 ARG HD2 H 3.1450 0.02 2 988 115 114 ARG HD3 H 3.1450 0.02 2 989 115 114 ARG C C 175.7920 0.40 1 990 115 114 ARG CA C 55.7350 0.40 1 991 115 114 ARG CB C 30.5860 0.40 1 992 115 114 ARG CG C 26.4850 0.40 1 993 115 114 ARG CD C 43.2100 0.40 1 994 115 114 ARG N N 120.0880 0.40 1 995 116 115 HIS H H 8.3850 0.02 1 996 116 115 HIS CA C 53.6970 0.40 1 997 116 115 HIS CB C 29.2990 0.40 1 998 116 115 HIS N N 120.5970 0.40 1 999 117 116 PRO HA H 4.4820 0.02 1 1000 117 116 PRO HB2 H 2.3120 0.02 2 1001 117 116 PRO HB3 H 2.3120 0.02 2 1002 117 116 PRO HG2 H 1.9430 0.02 2 1003 117 116 PRO HG3 H 1.9430 0.02 2 1004 117 116 PRO HD2 H 3.5630 0.02 2 1005 117 116 PRO HD3 H 3.5630 0.02 2 1006 117 116 PRO C C 177.0900 0.40 1 1007 117 116 PRO CA C 63.1770 0.40 1 1008 117 116 PRO CB C 31.8200 0.40 1 1009 117 116 PRO CG C 26.9800 0.40 1 1010 117 116 PRO CD C 50.3370 0.40 1 1011 118 117 SER H H 8.4870 0.02 1 1012 118 117 SER HA H 4.4650 0.02 1 1013 118 117 SER HB2 H 3.9010 0.02 2 1014 118 117 SER HB3 H 3.9010 0.02 2 1015 118 117 SER C C 174.2870 0.40 1 1016 118 117 SER CA C 58.1100 0.40 1 1017 118 117 SER CB C 63.7500 0.40 1 1018 118 117 SER N N 116.2200 0.40 1 1019 119 118 ALA H H 8.2950 0.02 1 1020 119 118 ALA HA H 4.4390 0.02 1 1021 119 118 ALA HB H 1.3940 0.02 1 1022 119 118 ALA C C 176.8790 0.40 1 1023 119 118 ALA CA C 52.4490 0.40 1 1024 119 118 ALA CB C 19.4830 0.40 1 1025 119 118 ALA N N 126.0820 0.40 1 1026 120 119 GLY H H 7.8800 0.02 1 1027 120 119 GLY HA2 H 3.9790 0.02 2 1028 120 119 GLY CA C 46.1150 0.40 1 1029 120 119 GLY N N 114.1420 0.40 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name apo-NmtR_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 4 3 GLY N N 110.6127 0.40 1 2 4 3 GLY H H 8.4998 0.02 1 3 5 4 VAL N N 132.1564 0.40 1 4 5 4 VAL H H 7.0796 0.02 1 5 6 5 GLU N N 124.3101 0.40 1 6 6 5 GLU H H 8.5433 0.02 1 7 7 6 GLY N N 132.2550 0.40 1 8 7 6 GLY H H 6.8402 0.02 1 9 8 7 ARG N N 132.3815 0.40 1 10 8 7 ARG H H 6.7353 0.02 1 11 9 8 ASN N N 132.2325 0.40 1 12 9 8 ASN H H 6.6415 0.02 1 13 10 9 ARG N N 121.6996 0.40 1 14 10 9 ARG H H 8.1385 0.02 1 15 12 11 SER N N 116.0202 0.40 1 16 12 11 SER H H 8.4498 0.02 1 17 13 12 ALA N N 126.6263 0.40 1 18 13 12 ALA H H 8.1058 0.02 1 19 13 12 ALA CA C 50.6531 0.40 1 20 15 14 LEU N N 121.8485 0.40 1 21 15 14 LEU H H 8.0218 0.02 1 22 15 14 LEU CA C 55.4258 0.40 1 23 16 15 ASP N N 121.4814 0.40 1 24 16 15 ASP H H 7.8034 0.02 1 25 16 15 ASP CA C 52.5720 0.40 1 26 17 16 SER N N 114.3404 0.40 1 27 17 16 SER H H 8.6726 0.02 1 28 17 16 SER CA C 62.7078 0.40 1 29 18 17 GLN N N 122.4026 0.40 1 30 18 17 GLN H H 8.1400 0.02 1 31 18 17 GLN CA C 59.0176 0.40 1 32 19 18 ALA N N 124.7691 0.40 1 33 19 18 ALA H H 8.4844 0.02 1 34 19 18 ALA CA C 55.0813 0.40 1 35 20 19 ALA N N 119.0343 0.40 1 36 20 19 ALA H H 8.9711 0.02 1 37 20 19 ALA CA C 55.2289 0.40 1 38 21 20 ALA N N 119.1734 0.40 1 39 21 20 ALA H H 7.7142 0.02 1 40 21 20 ALA CA C 55.4750 0.40 1 41 22 21 GLN N N 119.0038 0.40 1 42 22 21 GLN H H 7.6127 0.02 1 43 22 21 GLN CA C 58.9191 0.40 1 44 23 22 VAL N N 121.5352 0.40 1 45 23 22 VAL H H 8.4053 0.02 1 46 23 22 VAL CA C 66.5456 0.40 1 47 24 23 ALA N N 121.5297 0.40 1 48 24 23 ALA H H 8.5420 0.02 1 49 24 23 ALA CA C 56.1638 0.40 1 50 25 24 SER N N 111.9819 0.40 1 51 25 24 SER H H 7.7587 0.02 1 52 25 24 SER CA C 62.0189 0.40 1 53 26 25 THR N N 119.7518 0.40 1 54 26 25 THR H H 7.6387 0.02 1 55 26 25 THR CA C 67.0376 0.40 1 56 27 26 LEU N N 119.2698 0.40 1 57 27 26 LEU H H 8.0056 0.02 1 58 27 26 LEU CA C 58.0827 0.40 1 59 28 27 GLN N N 116.0178 0.40 1 60 28 27 GLN H H 8.4457 0.02 1 61 28 27 GLN CA C 58.8699 0.40 1 62 29 28 ALA N N 118.9847 0.40 1 63 29 28 ALA H H 7.4088 0.02 1 64 29 28 ALA CA C 54.1456 0.40 1 65 30 29 LEU N N 113.0808 0.40 1 66 30 29 LEU H H 7.3540 0.02 1 67 30 29 LEU CA C 55.8686 0.40 1 68 31 30 ALA N N 119.5464 0.40 1 69 31 30 ALA H H 7.1048 0.02 1 70 31 30 ALA CA C 52.3260 0.40 1 71 32 31 THR N N 114.9399 0.40 1 72 32 31 THR H H 8.4821 0.02 1 73 32 31 THR CA C 58.5255 0.40 1 74 34 33 SER N N 110.9431 0.40 1 75 34 33 SER H H 8.3874 0.02 1 76 34 33 SER CA C 61.9016 0.40 1 77 35 34 ARG N N 120.0127 0.40 1 78 35 34 ARG H H 7.3411 0.02 1 79 35 34 ARG CA C 60.6904 0.40 1 80 36 35 LEU N N 118.6129 0.40 1 81 36 35 LEU H H 8.2036 0.02 1 82 36 35 LEU CA C 58.1319 0.40 1 83 37 36 MET N N 121.0726 0.40 1 84 37 36 MET H H 8.3550 0.02 1 85 37 36 MET CA C 60.5428 0.40 1 86 38 37 ILE N N 117.9963 0.40 1 87 38 37 ILE H H 7.6639 0.02 1 88 38 37 ILE CA C 66.0043 0.40 1 89 39 38 LEU N N 116.2105 0.40 1 90 39 38 LEU H H 8.6173 0.02 1 91 39 38 LEU CA C 58.2795 0.40 1 92 40 39 THR N N 106.1878 0.40 1 93 40 39 THR H H 8.1631 0.02 1 94 40 39 THR CA C 65.4631 0.40 1 95 41 40 GLN N N 122.1164 0.40 1 96 41 40 GLN H H 7.4862 0.02 1 97 41 40 GLN CA C 58.2795 0.40 1 98 42 41 LEU N N 116.7186 0.40 1 99 42 41 LEU H H 7.5268 0.02 1 100 42 41 LEU CA C 55.6226 0.40 1 101 43 42 ARG N N 119.9434 0.40 1 102 43 42 ARG H H 7.5630 0.02 1 103 44 43 ASN N N 114.9870 0.40 1 104 44 43 ASN H H 7.6703 0.02 1 105 44 43 ASN CA C 54.0973 0.40 1 106 45 44 GLY N N 109.0510 0.40 1 107 45 44 GLY H H 7.3616 0.02 1 108 45 44 GLY CA C 44.5028 0.40 1 109 47 46 LEU N N 120.4405 0.40 1 110 47 46 LEU H H 8.1739 0.02 1 111 47 46 LEU CA C 52.6704 0.40 1 112 49 48 VAL N N 119.3200 0.40 1 113 49 48 VAL H H 9.0045 0.02 1 114 49 48 VAL CA C 67.0376 0.40 1 115 50 49 THR N N 111.0490 0.40 1 116 50 49 THR H H 7.8526 0.02 1 117 50 49 THR CA C 65.3647 0.40 1 118 51 50 ASP N N 120.2607 0.40 1 119 51 50 ASP H H 7.1092 0.02 1 120 51 50 ASP CA C 57.0002 0.40 1 121 52 51 LEU N N 121.1463 0.40 1 122 52 51 LEU H H 7.9016 0.02 1 123 52 51 LEU CA C 58.6239 0.40 1 124 53 52 ALA N N 119.3525 0.40 1 125 53 52 ALA H H 8.5000 0.02 1 126 53 52 ALA CA C 56.1638 0.40 1 127 54 53 GLU N N 115.7078 0.40 1 128 54 53 GLU H H 7.7084 0.02 1 129 54 53 GLU CA C 58.8207 0.40 1 130 55 54 ALA N N 120.2562 0.40 1 131 55 54 ALA H H 7.8948 0.02 1 132 55 54 ALA CA C 54.9337 0.40 1 133 56 55 ILE N N 107.2583 0.40 1 134 56 55 ILE H H 7.4969 0.02 1 135 56 55 ILE CA C 60.8381 0.40 1 136 57 56 GLY N N 111.2161 0.40 1 137 57 56 GLY H H 7.7687 0.02 1 138 57 56 GLY CA C 47.3073 0.40 1 139 58 57 MET N N 118.1500 0.40 1 140 58 57 MET H H 7.6472 0.02 1 141 58 57 MET CA C 54.3433 0.40 1 142 59 58 GLU N N 121.7413 0.40 1 143 59 58 GLU H H 8.5291 0.02 1 144 59 58 GLU CA C 56.7542 0.40 1 145 60 59 GLN N N 123.6865 0.40 1 146 60 59 GLN H H 9.0088 0.02 1 147 61 60 SER N N 115.1014 0.40 1 148 61 60 SER H H 8.9642 0.02 1 149 62 61 ALA N N 126.0576 0.40 1 150 62 61 ALA H H 7.0797 0.02 1 151 62 61 ALA CA C 54.7861 0.40 1 152 63 62 VAL N N 119.2554 0.40 1 153 63 62 VAL H H 7.9368 0.02 1 154 63 62 VAL CA C 66.8900 0.40 1 155 64 63 SER N N 115.3449 0.40 1 156 64 63 SER H H 8.7316 0.02 1 157 64 63 SER CA C 62.7078 0.40 1 158 65 64 HIS N N 120.1999 0.40 1 159 65 64 HIS H H 7.7670 0.02 1 160 65 64 HIS CA C 60.1492 0.40 1 161 66 65 GLN N N 115.5262 0.40 1 162 66 65 GLN H H 7.7351 0.02 1 163 66 65 GLN CA C 58.2303 0.40 1 164 67 66 LEU N N 118.6807 0.40 1 165 67 66 LEU H H 8.5680 0.02 1 166 67 66 LEU CA C 58.1811 0.40 1 167 68 67 ARG N N 119.6432 0.40 1 168 68 67 ARG H H 7.6025 0.02 1 169 68 67 ARG CA C 60.0016 0.40 1 170 69 68 VAL N N 119.9421 0.40 1 171 69 68 VAL H H 7.2930 0.02 1 172 69 68 VAL CA C 66.4472 0.40 1 173 70 69 LEU N N 117.8139 0.40 1 174 70 69 LEU H H 8.4448 0.02 1 175 70 69 LEU CA C 58.2795 0.40 1 176 71 70 ARG N N 122.6517 0.40 1 177 71 70 ARG H H 8.7592 0.02 1 178 71 70 ARG CA C 58.9191 0.40 1 179 72 71 ASN N N 121.8074 0.40 1 180 72 71 ASN H H 8.1034 0.02 1 181 72 71 ASN CA C 56.1146 0.40 1 182 73 72 LEU N N 116.8588 0.40 1 183 73 72 LEU H H 7.8392 0.02 1 184 73 72 LEU CA C 54.9829 0.40 1 185 74 73 GLY N N 108.2480 0.40 1 186 74 73 GLY H H 7.7939 0.02 1 187 75 74 LEU N N 113.9104 0.40 1 188 75 74 LEU H H 7.8323 0.02 1 189 76 75 VAL N N 110.7360 0.40 1 190 76 75 VAL H H 7.1175 0.02 1 191 76 75 VAL CA C 58.1811 0.40 1 192 77 76 VAL N N 117.8174 0.40 1 193 77 76 VAL H H 9.0344 0.02 1 194 77 76 VAL CA C 60.3460 0.40 1 195 78 77 GLY N N 109.2635 0.40 1 196 78 77 GLY H H 8.2073 0.02 1 197 78 77 GLY CA C 44.6504 0.40 1 198 79 78 ASP N N 122.6370 0.40 1 199 79 78 ASP H H 8.4392 0.02 1 200 79 78 ASP CA C 53.2116 0.40 1 201 80 79 ARG N N 122.6230 0.40 1 202 80 79 ARG H H 8.5622 0.02 1 203 81 80 ALA N N 129.0459 0.40 1 204 81 80 ALA H H 8.3770 0.02 1 205 81 80 ALA CA C 51.8340 0.40 1 206 82 81 GLY N N 112.7388 0.40 1 207 82 81 GLY H H 8.6415 0.02 1 208 83 82 ARG N N 124.7803 0.40 1 209 83 82 ARG H H 8.7283 0.02 1 210 84 83 SER N N 114.7307 0.40 1 211 84 83 SER H H 7.8158 0.02 1 212 84 83 SER CA C 57.3447 0.40 1 213 85 84 ILE N N 123.0506 0.40 1 214 85 84 ILE H H 8.2512 0.02 1 215 85 84 ILE CA C 60.6412 0.40 1 216 86 85 VAL N N 121.9428 0.40 1 217 86 85 VAL H H 8.4591 0.02 1 218 86 85 VAL CA C 60.1000 0.40 1 219 87 86 TYR N N 124.7898 0.40 1 220 87 86 TYR H H 8.4333 0.02 1 221 87 86 TYR CA C 57.6399 0.40 1 222 88 87 SER N N 110.8055 0.40 1 223 88 87 SER H H 8.6588 0.02 1 224 88 87 SER CA C 56.2622 0.40 1 225 89 88 LEU N N 120.1285 0.40 1 226 89 88 LEU H H 9.0178 0.02 1 227 89 88 LEU CA C 55.4258 0.40 1 228 90 89 TYR N N 120.3488 0.40 1 229 90 89 TYR H H 8.0455 0.02 1 230 90 89 TYR CA C 61.7729 0.40 1 231 94 93 VAL N N 133.7489 0.40 1 232 94 93 VAL H H 6.9322 0.02 1 233 95 94 ALA N N 117.8125 0.40 1 234 95 94 ALA H H 6.5450 0.02 1 235 96 95 GLN N N 133.9189 0.40 1 236 96 95 GLN H H 6.8228 0.02 1 237 97 96 LEU N N 133.7390 0.40 1 238 97 96 LEU H H 6.6587 0.02 1 239 98 97 LEU N N 118.3844 0.40 1 240 98 97 LEU H H 7.3742 0.02 1 241 99 98 ASP N N 118.7071 0.40 1 242 99 98 ASP H H 7.8684 0.02 1 243 100 99 GLU N N 117.7837 0.40 1 244 100 99 GLU H H 8.4736 0.02 1 245 101 100 ALA N N 134.4440 0.40 1 246 101 100 ALA H H 6.9982 0.02 1 247 102 101 ILE N N 134.6097 0.40 1 248 102 101 ILE H H 6.8752 0.02 1 249 103 102 TYR N N 134.6721 0.40 1 250 103 102 TYR H H 6.7631 0.02 1 251 104 103 HIS N N 134.5946 0.40 1 252 104 103 HIS H H 6.6321 0.02 1 253 105 104 SER N N 132.7284 0.40 1 254 105 104 SER H H 7.5068 0.02 1 255 106 105 GLU N N 132.9907 0.40 1 256 106 105 GLU H H 7.4096 0.02 1 257 107 106 HIS N N 133.0298 0.40 1 258 107 106 HIS H H 7.2787 0.02 1 259 108 107 LEU N N 133.3452 0.40 1 260 108 107 LEU H H 7.7830 0.02 1 261 109 108 HIS N N 133.7666 0.40 1 262 109 108 HIS H H 7.6880 0.02 1 263 110 109 LEU N N 134.0317 0.40 1 264 110 109 LEU H H 7.5607 0.02 1 265 111 110 GLY N N 110.1782 0.40 1 266 111 110 GLY H H 7.8928 0.02 1 267 112 111 LEU N N 121.1310 0.40 1 268 112 111 LEU H H 7.9680 0.02 1 269 113 112 SER N N 115.8524 0.40 1 270 113 112 SER H H 8.1058 0.02 1 271 114 113 ASP N N 121.8208 0.40 1 272 114 113 ASP H H 8.1952 0.02 1 273 114 113 ASP CA C 54.1465 0.40 1 274 115 114 ARG N N 120.1921 0.40 1 275 115 114 ARG H H 8.0109 0.02 1 276 115 114 ARG CA C 55.4750 0.40 1 277 116 115 HIS N N 134.3038 0.40 1 278 116 115 HIS H H 7.2845 0.02 1 279 118 117 SER N N 116.5143 0.40 1 280 118 117 SER H H 8.5812 0.02 1 281 119 118 ALA N N 126.3175 0.40 1 282 119 118 ALA H H 8.2909 0.02 1 283 119 118 ALA CA C 52.6212 0.40 1 284 120 119 GLY N N 114.2952 0.40 1 285 120 119 GLY H H 7.8877 0.02 1 286 120 119 GLY CA C 46.5693 0.40 1 stop_ save_