NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
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21106 |
2h3q   |
5960 | cing | 1-original | 1 | DYANA/DIANA | distance | NOE | simple |
########### # See DIF statements for differences between myr-MA and myr(-)-MA ########### # Strong Medium Weak #NOEs 2.7 3.3 5 # The following adjustments are made AUTOMATICALLY to Q-containing # psequdoatom names with CYANA: #Methyl(CH3) add 0.5/methyl 3.2 3.8 5.5 #Methylene(CH2) add 0.8 3.5 4.1 5.8 #Pseduomethyls (2 -CH3) add 1.5 4.2 4.8 6.5 #Aromatic qr add 2.3 5 5.6 7.3 #Degenerate NOEs are additive. #========================================= # Helix I (residues 9-18) #========================================= # # NH(i)-NH(i+1) 10 GLY H 11 GLY H 2.9 1.00E+00 11 GLY H 12 GLU H 2.9 1.00E+00 12 GLU H 13 LEU H 2.9 1.00E+00 13 LEU H 14 ASP H 2.9 1.00E+00 14 ASP H 15 LYS H 2.9 1.00E+00 15 LYS H 16 TRP H 2.9 1.00E+00 16 TRP H 17 GLU H 2.9 1.00E+00 17 GLU H 18 LYS H 2.9 1.00E+00 18 LYS H 19 ILE H 2.9 1.00E+00 # NH(i)-NH(i+2) 10 GLY H 12 GLU H 5.0 1.00E+00 11 GLY H 13 LEU H 5.0 1.00E+00 12 GLU H 14 ASP H 5.0 1.00E+00 13 LEU H 15 LYS H 5.0 1.00E+00 14 ASP H 16 TRP H 5.0 1.00E+00 15 LYS H 17 GLU H 5.0 1.00E+00 # NH(i)-NH(i+3) 13 LEU H 16 TRP H 5.0 1.00E+00 14 ASP H 17 GLU H 5.0 1.00E+00 # aH(i)-NH(i+1) 9 SER HA 10 GLY H 2.7 1.00E+00 10 GLY HA3 11 GLY H 2.7 1.00E+00 # aH(i)-NH(i+2) #10 GLY HA2 12 GLU H 5.0 1.00E+00 # CLEARLY NOT OBSVD #11 GLY HA2 13 LEU H 5.0 1.00E+00 # OVLP BUT NO OBVIOUS SIGN OF NOE 12 GLU HA 14 ASP H 5.0 1.00E+00 # DIFF MA only 13 LEU HA 15 LYS H 5.0 1.00E+00 # DIFF Ovrlp in MA; v.v. wk in myrMA 14 ASP HA 16 TRP H 5.0 1.00E+00 # DIFF MA only, v.v. wk in myrMA 15 LYS HA 17 GLU H 5.0 1.00E+00 # DIFF MA only, v.v. wk in myrMA 16 TRP HA 18 LYS H 5.0 1.00E+00 # DIFF MA only, v.v. wk in myrMA 17 GLU HA 19 ILE H 5.0 1.00E+00 # MA and myrMA # aH(i)-NH(i+3) 10 GLY HA2 13 LEU H 5.0 1.00E+00 #Weak in NMR, should be strong in some X-ray 11 GLY HA2 14 ASP H 5.0 1.00E+00 12 GLU HA 15 LYS H 5.0 1.00E+00 13 LEU HA 16 TRP H 5.0 1.00E+00 14 ASP HA 17 GLU H 5.0 1.00E+00 15 LYS HA 18 LYS H 5.0 1.00E+00 #DIFF Much stronger in myrMA 16 TRP HA 19 ILE H 5.0 1.00E+00 #MA and myrMA # aH(i)-NH(i+4) 9 SER HA 13 LEU H 5.0 1.00E+00 # MA and myrMA 10 GLY HA2 14 ASP H 5.0 1.00E+00 # MA and myrMA 12 GLU HA 16 TRP H 5.0 1.00E+00 # DIFF MA only, not obsvd in myrMA 13 LEU HA 17 GLU H 5.0 1.00E+00 # MA and myrMA # # aH(i)-bH(i+3) 10 GLY HA2 13 LEU HB2 3.3 1.00E+00 10 GLY HA2 13 LEU HB3 3.3 1.00E+00 11 GLY HA2 14 ASP QB 3.3 1.00E+00 12 GLU HA 15 LYS QB 3.3 1.00E+00 13 LEU HA 16 TRP HB2 3.3 1.00E+00 #Unusually Strong in MA 13 LEU HA 16 TRP HB3 2.7 1.00E+00 #Unusually Strong in MA 14 ASP HA 17 GLU QB 3.3 1.00E+00 #15 LYS HA 18 LYS HB2 3.3 1.00E+00 # DIFF not obsvd in MA; partial ovlp in myrMA #15 LYS HA 18 LYS HB3 3.3 1.00E+00 # DIFF not obsvd in MA; partial ovlp in myrMA #================================ # ---- ANTI-PARALLEL BETA --- #================================ #Sequential NOEs 19 ILE HA 20 ARG H 2.7 1.00E+00 20 ARG HA 21 LEU H 2.7 1.00E+00 21 LEU H 22 ARG H 2.7 1.00E+00 22 ARG HA 23 PRO HD2 2.9 1.00E+00 22 ARG HA 23 PRO HD3 2.9 1.00E+00 24 GLY H 25 GLY H 3.3 1.00E+00 25 GLY HA2 26 LYS H 2.7 1.00E+00 25 GLY HA3 26 LYS H 2.7 1.00E+00 26 LYS H 27 LYS H 2.7 1.00E+00 27 LYS HA 28 GLN H 2.7 1.00E+00 28 GLN HA 29 TYR H 2.7 1.00E+00 29 TYR HA 30 LYS H 2.7 1.00E+00 # aH(i)-aH(j) 17 GLU HA 29 TYR HA 5.0 1.00E+00 17 GLU HA 30 LYS HA 5.0 1.00E+00 20 ARG HA 28 GLN HA 2.7 1.00E+00 # aH(i)-NH(j) 17 GLU HA 29 TYR H 5.0 1.00E+00 18 LYS HA 29 TYR H 5.0 1.00E+00 20 ARG HA 29 TYR H 5.0 1.00E+00 21 LEU H 28 GLN HA 3.3 1.00E+00 22 ARG H 25 GLY HA3 5.0 1.00E+00 23 PRO HA 25 GLY H 5.0 1.00E+00 # NH(i)-NH(j) 19 ILE H 29 TYR H 5.0 1.00E+00 20 ARG H 97 THR H 5.0 1.00E+00 21 LEU H 27 LYS H 5.0 1.00E+00 22 ARG H 25 GLY H 5.0 1.00E+00 #=============================== # Helix II (residues 30-45) #=============================== # Sequential NH(i)-NH(i+1) NOEs 31 LEU H 32 LYS H 2.9 1.00E+00 32 LYS H 33 HISB H 2.9 1.00E+00 33 HISB H 34 ILE H 2.9 1.00E+00 34 ILE H 35 VAL H 2.9 1.00E+00 35 VAL H 36 TRP H 2.9 1.00E+00 36 TRP H 37 ALA H 2.9 1.00E+00 37 ALA H 38 SER H 2.9 1.00E+00 38 SER H 39 ARG H 2.9 1.00E+00 39 ARG H 40 GLU H 2.9 1.00E+00 40 GLU H 41 LEU H 2.9 1.00E+00 41 LEU H 42 GLU H 2.9 1.00E+00 42 GLU H 43 ARG H 2.9 1.00E+00 43 ARG H 44 PHE H 2.9 1.00E+00 44 PHE H 45 ALA H 2.9 1.00E+00 # NH(i) - NH(i+2) --- 31 LEU H 33 HISB H 5.0 1.00E+00 32 LYS H 34 ILE H 5.0 1.00E+00 33 HISB H 35 VAL H 5.0 1.00E+00 34 ILE H 36 TRP H 5.0 1.00E+00 35 VAL H 37 ALA H 5.0 1.00E+00 36 TRP H 38 SER H 5.0 1.00E+00 37 ALA H 39 ARG H 5.0 1.00E+00 38 SER H 40 GLU H 5.0 1.00E+00 39 ARG H 41 LEU H 5.0 1.00E+00 40 GLU H 42 GLU H 5.0 1.00E+00 41 LEU H 43 ARG H 5.0 1.00E+00 42 GLU H 44 PHE H 5.0 1.00E+00 43 ARG H 45 ALA H 5.0 1.00E+00 44 PHE H 46 VAL H 5.0 1.00E+00 # NH(i) -NH(i+3) 30 LYS H 33 HISB H 5.0 1.00E+00 31 LEU H 34 ILE H 5.0 1.00E+00 32 LYS H 35 VAL H 5.0 1.00E+00 35 VAL H 38 SER H 5.0 1.00E+00 36 TRP H 39 ARG H 5.0 1.00E+00 37 ALA H 40 GLU H 5.0 1.00E+00 38 SER H 41 LEU H 5.0 1.00E+00 40 GLU H 43 ARG H 5.0 1.00E+00 41 LEU H 44 PHE H 5.0 1.00E+00 # aH(i)-NH(i+1) 30 LYS HA 31 LEU H 2.7 1.00E+00 # aH(i)-NH(i+2) 43 ARG HA 45 ALA H 5.0 1.00E+00 # aH(i)-NH(i+3) 31 LEU HA 34 ILE H 5.0 1.00E+00 32 LYS HA 35 VAL H 5.0 1.00E+00 33 HISB HA 36 TRP H 5.0 1.00E+00 34 ILE HA 37 ALA H 5.0 1.00E+00 35 VAL HA 38 SER H 5.0 1.00E+00 36 TRP HA 39 ARG H 5.0 1.00E+00 37 ALA HA 40 GLU H 5.0 1.00E+00 38 SER HA 41 LEU H 5.0 1.00E+00 39 ARG HA 42 GLU H 5.0 1.00E+00 40 GLU HA 43 ARG H 5.0 1.00E+00 41 LEU HA 44 PHE H 5.0 1.00E+00 42 GLU HA 45 ALA H 5.0 1.00E+00 # aH(i)-NH(i+4) 32 LYS HA 36 TRP H 5.0 1.00E+00 33 HISB HA 37 ALA H 5.0 1.00E+00 # aH(i)-bH(i+3) 31 LEU HA 34 ILE HB 3.3 1.00E+00 32 LYS HA 35 VAL HB 3.3 1.00E+00 33 HISB HA 36 TRP QB 3.3 1.00E+00 34 ILE HA 37 ALA QB 3.3 1.00E+00 35 VAL HA 38 SER QB 3.3 1.00E+00 36 TRP HA 39 ARG QB 3.3 1.00E+00 37 ALA HA 40 GLU HB2 3.3 1.00E+00 37 ALA HA 40 GLU HB3 3.3 1.00E+00 38 SER HA 41 LEU QB 3.3 1.00E+00 39 ARG HA 42 GLU QB 3.3 1.00E+00 40 GLU HA 43 ARG QB 3.3 1.00E+00 41 LEU HA 44 PHE HB2 5.0 1.00E+00 #===================== # Linker (Helix II-HelixIII) #===================== 45 ALA HA 46 VAL H 3.3 1.00E+00 46 VAL HA 47 ASN H 2.7 1.00E+00 47 ASN HA 48 PRO HD3 2.7 1.00E+00 47 ASN HA 48 PRO HD2 2.7 1.00E+00 #===================== # Helix III (residues 48-53 ) #===================== # NH(i)-NH(i+1) 49 GLY H 50 LEU H 2.7 1.00E+00 50 LEU H 51 LEU H 2.7 1.00E+00 51 LEU H 52 GLU H 2.7 1.00E+00 52 GLU H 53 THR H 2.7 1.00E+00 # NH(i)-NH(i+2) 49 GLY H 51 LEU H 5.0 1.00E+00 50 LEU H 52 GLU H 5.0 1.00E+00 51 LEU H 53 THR H 5.0 1.00E+00 # aH(i)-NH(i+1) 52 GLU HA 53 THR H 3.3 1.00E+00 # aH(i)-NH(i+2) 48 PRO HA 50 LEU H 5.0 1.00E+00 # aH(i)-NH(i+3) 50 LEU HA 53 THR H 5.0 1.00E+00 # aH(i)-bH(i+3) 48 PRO HA 51 LEU QB 5.0 1.00E+00 #Detected via QD1 #============================ # Helix IV (residues 53-65) #============================ # NH(i)-NH(i+1) 54 SER H 55 GLU H 2.9 1.00E+00 55 GLU H 56 GLY H 2.9 1.00E+00 56 GLY H 57 CYS H 2.9 1.00E+00 57 CYS H 58 ARG H 2.9 1.00E+00 58 ARG H 59 GLN H 2.9 1.00E+00 59 GLN H 60 ILE H 2.9 1.00E+00 60 ILE H 61 LEU H 2.9 1.00E+00 61 LEU H 62 GLY H 2.9 1.00E+00 62 GLY H 63 GLN H 2.9 1.00E+00 63 GLN H 64 LEU H 2.9 1.00E+00 64 LEU H 65 GLN H 2.9 1.00E+00 # NH(i)-NH(i+2) 53 THR H 55 GLU H 5.0 1.00E+00 54 SER H 56 GLY H 5.0 1.00E+00 55 GLU H 57 CYS H 5.0 1.00E+00 56 GLY H 58 ARG H 5.0 1.00E+00 57 CYS H 59 GLN H 5.0 1.00E+00 58 ARG H 60 ILE H 5.0 1.00E+00 59 GLN H 61 LEU H 5.0 1.00E+00 60 ILE H 62 GLY H 5.0 1.00E+00 61 LEU H 63 GLN H 5.0 1.00E+00 62 GLY H 64 LEU H 5.0 1.00E+00 63 GLN H 65 GLN H 5.0 1.00E+00 # NH(i)-NH(i+3) 53 THR H 56 GLY H 5.0 1.00E+00 # NH(i)-NH(i+4) 53 THR H 57 CYS H 5.0 1.00E+00 # aH(i)-NH(i+1) 53 THR HA 54 SER H 2.7 1.00E+00 #Helix Cap # aH(i)-NH(i+3) 54 SER HA 57 CYS H 5.0 1.00E+00 55 GLU HA 58 ARG H 5.0 1.00E+00 56 GLY HA2 59 GLN H 5.0 1.00E+00 57 CYS HA 60 ILE H 5.0 1.00E+00 58 ARG HA 61 LEU H 5.0 1.00E+00 59 GLN HA 62 GLY H 5.0 1.00E+00 60 ILE HA 63 GLN H 5.0 1.00E+00 61 LEU HA 64 LEU H 5.0 1.00E+00 62 GLY QA 65 GLN H 5.0 1.00E+00 # aH(i)-NH(i+4) 58 ARG HA 62 GLY H 5.0 1.00E+00 # aH(i)-bH(i+3) #54 SER HA 57 CYS HB2 3.3 1.00E+00 #Broadened by His 55 GLU HA 58 ARG QB 3.3 1.00E+00 56 GLY HA2 59 GLN QB 3.3 1.00E+00 57 CYS HA 60 ILE HB 5.0 1.00E+00 58 ARG HA 61 LEU HB3 5.0 1.00E+00 60 ILE HA 63 GLN QB 3.3 1.00E+00 61 LEU HA 64 LEU HB3 5.0 1.00E+00 62 GLY QA 65 GLN HB2 5.0 1.00E+00 #===================== # Helix V (3-10 Helix, residues 66-71) #===================== # NH(i)-NH(i+1) 67 SER H 68 LEU H 2.9 1.00E+00 68 LEU H 69 GLN H 2.9 1.00E+00 69 GLN H 70 THR H 2.9 1.00E+00 70 THR H 71 GLY H 2.9 1.00E+00 # NH(i)-NH(i+2) 67 SER H 69 GLN H 5.0 1.00E+00 68 LEU H 70 THR H 5.0 1.00E+00 69 GLN H 71 GLY H 5.0 1.00E+00 # aH(i)-NH(i+1) 71 GLY HA2 72 SER H 2.7 1.00E+00 71 GLY HA3 72 SER H 3.3 1.00E+00 # aH(i)-NH(i+2) 65 GLN HA 67 SER H 5.0 1.00E+00 66 PRO HA 68 LEU H 5.0 1.00E+00 67 SER HA 69 GLN H 5.0 1.00E+00 68 LEU HA 70 THR H 5.0 1.00E+00 69 GLN HA 71 GLY H 5.0 1.00E+00 # aH(i)-NH(i+3) 64 LEU HA 67 SER H 5.0 1.00E+00 65 GLN HA 68 LEU H 5.0 1.00E+00 66 PRO HA 69 GLN H 5.0 1.00E+00 67 SER HA 70 THR H 5.0 1.00E+00 68 LEU HA 71 GLY H 5.0 1.00E+00 # aH(i)-bH(i+3) #================================ # Helix VI (residues 72-91) #================================ # NH(i)-NH(i+1) 73 GLU H 74 GLU H 2.9 1.00E+00 74 GLU H 75 LEU H 2.9 1.00E+00 75 LEU H 76 ARG H 2.9 1.00E+00 76 ARG H 77 SER H 2.9 1.00E+00 77 SER H 78 LEU H 2.9 1.00E+00 78 LEU H 79 TYR H 2.9 1.00E+00 79 TYR H 80 ASN H 2.9 1.00E+00 80 ASN H 81 THR H 2.9 1.00E+00 81 THR H 82 ILE H 2.9 1.00E+00 82 ILE H 83 ALA H 2.9 1.00E+00 83 ALA H 84 VAL H 2.9 1.00E+00 84 VAL H 85 LEU H 2.9 1.00E+00 85 LEU H 86 TYR H 2.9 1.00E+00 86 TYR H 87 CYS H 2.9 1.00E+00 87 CYS H 88 VAL H 2.9 1.00E+00 88 VAL H 89 HIS+ H 2.9 1.00E+00 89 HIS+ H 90 GLN H 2.9 1.00E+00 90 GLN H 91 ARG H 2.9 1.00E+00 91 ARG H 92 ILE H 2.9 1.00E+00 # NH(i)-NH(i+2) 73 GLU H 75 LEU H 5.0 1.00E+00 74 GLU H 76 ARG H 5.0 1.00E+00 75 LEU H 77 SER H 5.0 1.00E+00 76 ARG H 78 LEU H 5.0 1.00E+00 77 SER H 79 TYR H 5.0 1.00E+00 78 LEU H 80 ASN H 5.0 1.00E+00 79 TYR H 81 THR H 5.0 1.00E+00 80 ASN H 82 ILE H 5.0 1.00E+00 81 THR H 83 ALA H 5.0 1.00E+00 #82 ILE H 84 VAL H 5.0 1.00E+00 #82 NH weak 83 ALA H 85 LEU H 5.0 1.00E+00 84 VAL H 86 TYR H 5.0 1.00E+00 85 LEU H 87 CYS H 5.0 1.00E+00 86 TYR H 88 VAL H 5.0 1.00E+00 87 CYS H 89 HIS+ H 5.0 1.00E+00 88 VAL H 90 GLN H 5.0 1.00E+00 89 HIS+ H 91 ARG H 5.0 1.00E+00 90 GLN H 92 ILE H 5.0 1.00E+00 # NH(i)-NH(i+3) 72 SER H 75 LEU H 5.0 1.00E+00 73 GLU H 76 ARG H 5.0 1.00E+00 75 LEU H 78 LEU H 5.0 1.00E+00 76 ARG H 79 TYR H 5.0 1.00E+00 77 SER H 80 ASN H 5.0 1.00E+00 # aH(i)-NH(i+1) 72 SER HA 73 GLU H 2.7 1.00E+00 # bH(i)-NH(i+2) 72 SER HB2 74 GLU H 5.0 1.00E+00 # aH(i)-NH(i+3) 73 GLU HA 76 ARG H 5.0 1.00E+00 74 GLU HA 77 SER H 5.0 1.00E+00 75 LEU HA 78 LEU H 5.0 1.00E+00 76 ARG HA 79 TYR H 5.0 1.00E+00 77 SER HA 80 ASN H 5.0 1.00E+00 78 LEU HA 81 THR H 5.0 1.00E+00 79 TYR HA 82 ILE H 5.0 1.00E+00 80 ASN HA 83 ALA H 5.0 1.00E+00 81 THR HA 84 VAL H 5.0 1.00E+00 82 ILE HA 85 LEU H 5.0 1.00E+00 83 ALA HA 86 TYR H 5.0 1.00E+00 84 VAL HA 87 CYS H 5.0 1.00E+00 85 LEU HA 88 VAL H 5.0 1.00E+00 86 TYR HA 89 HIS+ H 5.0 1.00E+00 87 CYS HA 90 GLN H 5.0 1.00E+00 88 VAL HA 91 ARG H 5.0 1.00E+00 # aH(i)-NH(i+4) 75 LEU HA 79 TYR H 5.0 1.00E+00 76 ARG HA 80 ASN H 5.0 1.00E+00 80 ASN HA 84 VAL H 5.0 1.00E+00 82 ILE HA 86 TYR H 5.0 1.00E+00 85 LEU HA 89 HIS+ H 5.0 1.00E+00 86 TYR HA 90 GLN H 5.0 1.00E+00 # aH(i)-bH(i+3) 73 GLU HA 76 ARG QB 3.3 1.00E+00 74 GLU HA 77 SER QB 5.0 1.00E+00 75 LEU HA 78 LEU QB 3.3 1.00E+00 76 ARG HA 79 TYR QB 3.3 1.00E+00 77 SER HA 80 ASN QB 3.3 1.00E+00 78 LEU HA 81 THR HB 3.3 1.00E+00 79 TYR HA 82 ILE HB 5.0 1.00E+00 80 ASN HA 83 ALA QB 3.3 1.00E+00 81 THR HA 84 VAL HB 3.3 1.00E+00 82 ILE HA 85 LEU QB 3.3 1.00E+00 83 ALA HA 86 TYR QB 3.3 1.00E+00 84 VAL HA 87 CYS QB 3.3 1.00E+00 85 LEU HA 88 VAL HB 3.3 1.00E+00 86 TYR HA 89 HIS+ QB 3.3 1.00E+00 87 CYS HA 90 GLN QB 3.3 1.00E+00 #==================================================== # Linker (93-95) #==================================================== 91 ARG H 92 ILE H 2.7 1.00E+00 92 ILE HA 93 ASP H 2.7 1.00E+00 93 ASP HA 94 VAL H 2.7 1.00E+00 94 VAL HA 95 LYS H 2.7 1.00E+00 95 LYS H 96 ASP H 2.7 1.00E+00 #=============================================== #Parallel b-sheet #=============================================== # aH(i)-aH(j) 19 ILE HA 95 LYS HA 5.0 1.00E+00 20 ARG HA 96 ASP HA 5.0 1.00E+00 # NH(i)-NH(i+1) 95 LYS H 96 ASP H 2.9 1.00E+00 97 THR H 98 LYS H 2.9 1.00E+00 # aH(i)-NH(i+1) 94 VAL HA 95 LYS H 2.7 1.00E+00 94 VAL HA 96 ASP H 5.0 1.00E+00 96 ASP HA 97 THR H 2.7 1.00E+00 # aH(i)-NH(j) 20 ARG H 96 ASP HA 2.7 1.00E+00 97 THR H 21 LEU HA 5.0 1.00E+00 97 THR H 22 ARG HA 5.0 1.00E+00 97 THR H 23 PRO HD3 5.0 1.00E+00 # NH(i)-NH(j) 20 ARG H 97 THR H 5.0 1.00E+00 20 ARG H 96 ASP H 5.0 1.00E+00 #============================== # Helix VII (residues 96-122) #============================== # H(i)-H(i+1) 97 THR H 98 LYS H 2.9 1.00E+00 98 LYS H 99 GLU H 2.9 1.00E+00 99 GLU H 100 ALA H 2.9 1.00E+00 100 ALA H 101 LEU H 2.9 1.00E+00 101 LEU H 102 ASP H 2.9 1.00E+00 102 ASP H 103 LYS H 2.9 1.00E+00 103 LYS H 104 ILE H 2.9 1.00E+00 104 ILE H 105 GLU H 2.9 1.00E+00 105 GLU H 106 GLU H 2.9 1.00E+00 106 GLU H 107 GLU H 2.9 1.00E+00 107 GLU H 108 GLN H 2.9 1.00E+00 108 GLN H 109 ASN H 2.9 1.00E+00 109 ASN H 110 LYS H 2.9 1.00E+00 #R2 begins to decrease 110 LYS H 111 SER H 2.9 1.00E+01 111 SER H 112 LYS H 2.9 1.00E+00 112 LYS H 113 LYS H 2.9 1.00E+00 113 LYS H 114 LYS H 2.9 1.00E+00 114 LYS H 115 ALA H 2.9 1.00E+00 115 ALA H 116 GLN H 2.9 1.00E+00 116 GLN H 117 GLN H 2.9 1.00E+00 117 GLN H 118 ALA H 2.9 1.00E+00 118 ALA H 119 ALA H 2.9 1.00E+00 # H(i)-H(i+2) 97 THR H 99 GLU H 5.0 1.00E+00 98 LYS H 100 ALA H 5.0 1.00E+00 99 GLU H 101 LEU H 5.0 1.00E+00 100 ALA H 102 ASP H 5.0 1.00E+00 101 LEU H 103 LYS H 5.0 1.00E+00 102 ASP H 104 ILE H 5.0 1.00E+00 103 LYS H 105 GLU H 5.0 1.00E+00 104 ILE H 106 GLU H 5.0 1.00E+00 105 GLU H 107 GLU H 5.0 1.00E+00 106 GLU H 108 GLN H 5.0 1.00E+00 107 GLU H 109 ASN H 5.0 1.00E+00 108 GLN H 110 LYS H 5.0 1.00E+00 109 ASN H 111 SER H 5.0 1.00E+00 110 LYS H 112 LYS H 5.0 1.00E+00 111 SER H 113 LYS H 5.0 1.00E+00 112 LYS H 114 LYS H 5.0 1.00E+00 113 LYS H 115 ALA H 5.0 1.00E+00 114 LYS H 116 GLN H 5.0 1.00E+00 115 ALA H 117 GLN H 5.0 1.00E+00 116 GLN H 118 ALA H 5.0 1.00E+00 117 GLN H 119 ALA H 5.0 1.00E+00 120 ALA H 122 THR H 5.0 1.00E+00 # H(i)-H(i+3) 98 LYS H 101 LEU H 5.0 1.00E+00 99 GLU H 102 ASP H 5.0 1.00E+00 100 ALA H 103 LYS H 5.0 1.00E+00 102 ASP H 105 GLU H 5.0 1.00E+00 103 LYS H 106 GLU H 5.0 1.00E+00 104 ILE H 107 GLU H 5.0 1.00E+00 105 GLU H 108 GLN H 5.0 1.00E+00 106 GLU H 109 ASN H 5.0 1.00E+00 # H(i)-H(i+4) 96 ASP H 100 ALA H 5.0 1.00E+00 # aN(i)-H(i+3) 97 THR HA 100 ALA H 5.0 1.00E+00 98 LYS HA 101 LEU H 5.0 1.00E+00 99 GLU HA 102 ASP H 5.0 1.00E+00 100 ALA HA 103 LYS H 5.0 1.00E+00 101 LEU HA 104 ILE H 5.0 1.00E+00 102 ASP HA 105 GLU H 5.0 1.00E+00 103 LYS HA 106 GLU H 5.0 1.00E+00 104 ILE HA 107 GLU H 5.0 1.00E+00 105 GLU HA 108 GLN H 5.0 1.00E+00 106 GLU HA 109 ASN H 5.0 1.00E+00 # aN(i)-H(i+4) 98 LYS HA 102 ASP H 5.0 1.00E+00 101 LEU HA 105 GLU H 5.0 1.00E+00 # aN(i)-bN(i+3) 97 THR HA 100 ALA QB 3.3 1.00E+00 98 LYS HA 101 LEU QB 3.3 1.00E+00 99 GLU HA 102 ASP QB 3.3 1.00E+00 100 ALA HA 103 LYS QB 3.3 1.00E+00 101 LEU HA 104 ILE HB 3.3 1.00E+00 102 ASP HA 105 GLU QB 3.3 1.00E+00 103 LYS HA 106 GLU QB 3.3 1.00E+00 104 ILE HA 107 GLU QB 3.3 1.00E+00 105 GLU HA 108 GLN QB 3.3 1.00E+00 106 GLU HA 109 ASN QB 3.3 1.00E+00 108 GLN HA 111 SER QB 3.3 1.00E+00 109 ASN HA 112 LYS QB 3.3 1.00E+00 #110-113 Overlap HA QB 1.00E+00 111 SER HA 114 LYS QB 3.3 1.00E-01 112 LYS HA 115 ALA QB 3.3 1.00E-01 #113-116 Overlap #114-117 Overlap #115-118Overlap 116 GLN HA 119 ALA QB 3.8 1.00E-01 117 GLN HA 120 ALA QB 3.8 1.00E-01 118 ALA HA 121 ASP QB 5.0 1.00E-01 119 ALA HA 122 THR QG2 5.0 1.00E-01 ##======================================== ##DIFS Differences between myr-MA and MA ##======================================== ##MYR 1 #1 MYRN Q14 16 TRP HZ3 3.3 1.00E+00 #1 MYRN Q14 16 TRP HH2 2.7 1.00E+00 ###1 MYRN Q14 16 TRP HE3 3.3 1.00E+00 #SD ###1 MYRN Q14 16 TRP HZ2 3.3 1.00E+00 #SD #1 MYRN Q14 34 ILE QD1 3.3 1.00E+00 #1 MYRN Q14 34 ILE HG12 3.3 1.00E+00 #1 MYRN Q14 34 ILE HA 3.3 1.00E+00 #1 MYRN Q14 85 LEU QD1 3.3 1.00E+00 # ## Methylene groups 5-11 are degenerate. We chose C8 as the "pseudoatom" ## for these degenerate protons, and added 3.5 A. # #1 MYRN C8 5 ALA HA 8.5 1.00E+00 #1 MYRN C8 5 ALA QB 6.8 1.00E+00 #1 MYRN C8 6 SER QB 8.5 1.00E+00 #1 MYRN C8 7 VAL QG2 6.8 1.00E+00 #1 MYRN C8 34 ILE QG2 6.8 1.00E+00 #1 MYRN C8 38 SER QB 6.8 1.00E+00 #1 MYRN C8 48 PRO HB2 8.5 1.00E+00 #1 MYRN C8 35 VAL QG2 6.8 1.00E+00 #1 MYRN C8 51 LEU QD1 6.8 1.00E+00 #1 MYRN C8 52 GLU HA 6.8 1.00E+00 #1 MYRN C8 52 GLU H 6.8 1.00E+00 # ##GLY 2 # ##ALA 3 # ##ARG 4 #4 ARG HA 5 ALA H 2.7 1.00e+00 # ##ALA 5 #5 ALA H 5 ALA QB 2.7 1.00E+00 #5 ALA HA 6 SER H 2.7 1.00E+00 #5 ALA QB 6 SER H 2.7 1.00E+00 #5 ALA QB 7 VAL H 5.0 1.00E+00 #5 ALA QB 13 LEU QD2 3.3 1.00E+00 #5 ALA QB 31 LEU QD2 3.3 1.00E+00 # ##SER 6 #6 SER H 7 VAL H 2.9 1.00E+00 #6 SER QB 49 GLY H 5.0 1.00E+00 #6 SER QB 52 GLU H 5.0 1.00E+00 # #VAL 7 BACKBONE/SIDCHAIN WAY OUT IN ONE MODEL; ALL OTHERS CONSISTENT 7 VAL H 7 VAL HB 2.7 1.00E+00 7 VAL H 8 LEU H 2.7 1.00E+00 7 VAL HB 8 LEU H 2.7 1.00E+00 7 VAL HB 34 ILE QG2 3.3 1.00E+00 #NOT OBSVD IN MYR-MA 7 VAL HB 34 ILE QD1 5.0 1.00E+00 #NOT OBSVD IN MYR-MA 7 VAL QG2 34 ILE QG2 3.3 1.00E+00 7 VAL QG1 34 ILE QG2 3.3 1.00E+00 7 VAL QG1 51 LEU QD1 5.0 1.00E+00 7 VAL QG2 51 LEU QD1 5.0 1.00E+00 7 VAL HA 52 GLU HA 2.7 1.00E+00 7 VAL QG1 85 LEU QD2 3.3 1.00E+00 7 VAL QG1 85 LEU QD1 5.0 1.00E+00 7 VAL QG1 89 HIS+ HE1 3.3 1.00E+00 #PROB NOT IN MYR-MA/OVRLP #LEU 8 ONE SIDECHAIN BACKWARDS IN X-RAY (QD1 upfield) 8 LEU HA 8 LEU QD2 2.7 1.00E+00 8 LEU HG 8 LEU H 3.3 1.00E+00 #Defines stereo & orientation 8 LEU HA 9 SER H 2.7 1.00E+00 8 LEU QD2 9 SER H 5.0 1.00E+00 8 LEU QD1 12 GLU QB 5.0 1.00E+00 8 LEU QD2 12 GLU QB 5.0 1.00E+00 8 LEU HB3 13 LEU H 3.3 1.00E+00 #NOT OBSVD/VVWK in V7R-MA/MYR-MA 8 LEU QD1 13 LEU H 5.0 1.00E+00 #NOT OBSVD/VVWK in V7R-MA/MYR-MA 8 LEU QD1 13 LEU HA 2.7 1.00E+00 #NOT OBSVD/VVWK in V7R-MA/MYR-MA 8 LEU QB 13 LEU QQD 5.0 1.00E+00 #LEU-13 stereo assignment MFS 8 LEU QD1 16 TRP H 5.0 1.00E+00 #NOT OBSVD IN MYR-MA #8 LEU QD2 16 TRP H 5.0 1.00E+00 #NOT OBSVD IN MYR-MA (SD via QD1) 8 LEU QD1 16 TRP HD1 5.0 1.00E+00 #NOT OBSVD IN MYR-MA 8 LEU QD1 16 TRP HB2 2.7 1.00E+00 #NOT OBSVD IN MYR-MA 8 LEU QD1 16 TRP HB3 2.7 1.00E+00 #NOT OBSVD IN MYR-MA 8 LEU H 34 ILE QD1 5.0 1.00E+00 8 LEU HG 34 ILE QD1 3.3 1.00E+00 8 LEU QD1 34 ILE QD1 3.3 1.00E+00 #OBSVD IN BOTH 8 LEU QD2 85 LEU QD1 5.0 1.00E+00 8 LEU QD2 85 LEU QD2 5.0 1.00E+00 8 LEU QD2 88 VAL QG1 5.0 1.00E+00 8 LEU QD2 89 HIS+ HE1 2.7 1.00E+00 #NOT OBSVD IN MYR-MA 8 LEU HG 89 HIS+ HE1 5.0 1.00E+00 #NOT OBSVD IN MYR-MA 8 LEU H 89 HIS+ HE1 5.0 1.00E+00 #NOT OBSVD IN MYR-MA #SER 9 9 SER HA 9 SER HB2 2.7 1.00E+00 9 SER HA 9 SER HB3 2.7 1.00E+00 9 SER H 9 SER HB3 3.3 1.00E+00 9 SER HB2 10 GLY H 3.3 1.00E+00 9 SER H 12 GLU HB2 2.7 1.00E+00 9 SER H 12 GLU HG3 2.7 1.00E+00 9 SER H 12 GLU H 5.0 1.00E+00 9 SER H 13 LEU H 5.0 1.00E+00 9 SER HB2 12 GLU H 5.0 1.00E+00 9 SER HB3 12 GLU H 5.0 1.00E+00 9 SER H 89 HIS+ HE1 5.0 1.00E+00 #NOT OBSVD IN MYR-MA #GLY 10 Backbone position fairly disordered in X-ray structures 10 GLY H 13 LEU QQD 5.5 1.00E+00 #v. wk. but clear in 15N-NOESY 10 GLY H 13 LEU HB2 5.5 1.00E+00 #v. wk. but clear in 15N-NOESY 10 GLY H 13 LEU HB3 5.5 1.00E+00 #v. wk. but clear in 15N-NOESY #GLU 12 12 GLU H 12 GLU HB2 2.7 1.00E+00 12 GLU H 12 GLU HG3 2.7 1.00E+00 12 GLU HA 88 VAL QG1 3.3 1.00E+00 #LEU 13 # NOTE: The Leu13 side chain is disordered in the six # X-ray structures. This could be a site of motion and # could change upon PIP/myr insertion. # Seems to be coupled with Leu 31 side chain disorder in Xray. # These side chains form an exposed hydrophobic surface. # Leu 13 QQD exhibits a strong-med NOE to Trp 16 HD1, but # Leu 13 HG does not....suggests side chain orientation # NOTE: In several X-ray structures, G10-Ha is very close # to L13-HN. This peak does NOT show up in the 4D CNNOE # (good quality plane), but does show weakly in the 3D 15N-NOESY # Thus, the X-ray strucutres with tight packing are inconsistent # with the NMR data. 13 LEU HG 14 ASP H 5.0 1.00E+00 # Weak, but stronger than to methyls: defines stereo 13 LEU HA 16 TRP HD1 5.0 1.00E+00 13 LEU QQD 16 TRP HD1 3.3 1.00E+00 # Defines Leu-13 orientation #13 LEU HG 16 TRP HD1 5.0 1.00E+00 # Weak in 2D NOESY 13 LEU QQD 17 GLU H 5.0 1.00E+00 13 LEU QQD 34 ILE QD1 5.0 1.00E+00 #TRP 16 16 TRP HD1 16 TRP HB3 3.3 1.00E+00 16 TRP HE3 16 TRP HA 3.3 1.00E+00 16 TRP HE3 16 TRP HB2 3.3 1.00E+00 16 TRP HB3 17 GLU H 2.7 1.00E+00 16 TRP HD1 17 GLU HA 5.0 1.00E+00 16 TRP HD1 17 GLU HG2 3.3 1.00E+00 16 TRP HD1 17 GLU HG3 3.3 1.00E+00 16 TRP HA 19 ILE QD1 3.3 1.00E+00 16 TRP HE3 19 ILE QD1 5.0 1.00E+00 16 TRP HD1 30 LYS H 5.0 1.00E+00 16 TRP HE1 30 LYS H 5.0 1.00E+00 16 TRP HE1 30 LYS HA 5.0 1.00E+00 16 TRP HD1 30 LYS HA 3.3 1.00E+00 16 TRP HE1 31 LEU H 5.0 1.00E+00 16 TRP HE1 31 LEU HA 3.3 1.00E+00 #16 TRP HE1 31 LEU QQD 5.0 1.00E+00 SD via HA #16 TRP HD1 31 LEU QQD 5.0 1.00E+00 SD via HA 16 TRP HZ2 34 ILE H 3.3 1.00E+00 16 TRP HE1 34 ILE QD1 3.3 1.00E+00 16 TRP HD1 34 ILE QD1 5.0 1.00E+00 16 TRP HZ2 34 ILE QD1 5.0 1.00E+00 16 TRP HE1 34 ILE HG13 3.3 1.00E+00 16 TRP HE1 34 ILE HG12 5.0 1.00E+00 16 TRP HE1 34 ILE H 5.0 1.00E+00 16 TRP HH2 81 THR QG2 2.7 1.00E+00 16 TRP HH2 81 THR HA 5.0 1.00E+00 16 TRP HZ3 84 VAL QG1 2.7 1.00E+00 16 TRP HZ3 84 VAL HB 2.7 1.00E+00 16 TRP HE3 85 LEU HA 5.0 1.00E+00 16 TRP HZ3 85 LEU HA 3.3 1.00E+00 16 TRP HZ3 85 LEU QD1 3.3 1.00E+00 16 TRP H 88 VAL QG1 5.0 1.00E+00 16 TRP H 88 VAL QG2 5.0 1.00E+00 #weaker than QG1 16 TRP HA 88 VAL QG1 5.0 1.00E+00 16 TRP HA 88 VAL QG2 5.0 1.00E+00 16 TRP HE3 88 VAL QG2 3.3 1.00E+00 16 TRP HE3 88 VAL QG1 5.0 1.00E+00 #GLU 17 17 GLU QB 18 LYS H 3.3 1.00E+00 17 GLU HA 29 TYR HB2 5.0 1.00E+00 17 GLU HA 29 TYR HB3 5.0 1.00E+00 #LYS 18 18 LYS HA 28 GLN HB3 5.0 1.00E+00 18 LYS HA 28 GLN HG2 5.0 1.00E+00 #ILE 19 19 ILE H 28 GLN QB 5.0 1.00E+00 19 ILE H 29 TYR HD2 5.0 1.00E+00 #Appears weaker in myr-MA 19 ILE HB 29 TYR HD2 2.7 1.00E+00 19 ILE QG2 29 TYR HD2 2.7 1.00E+00 19 ILE QG2 29 TYR HE2 3.3 1.00E+00 #19 ILE QG2 29 TYR H 5.0 1.00E+00 SD via aromatics 19 ILE QG2 84 VAL QG2 5.0 1.00E+00 19 ILE QG2 84 VAL QG1 5.0 1.00E+00 19 ILE QD1 84 VAL QG1 3.3 1.00E+00 #19 ILE QD1 84 VAL QG2 5.0 1.00E+00 SD via QG1 19 ILE HG12 94 VAL QG2 3.3 1.00E+00 # Confirm stereo VAL 94 (Disordered in X-ray) MFS 19 ILE QD1 94 VAL QQG 5.0 1.00E+00 19 ILE QG2 96 ASP HA 2.7 1.00E+00 19 ILE QG2 96 ASP H 5.0 1.00E+00 19 ILE QG2 97 THR H 5.0 1.00E+00 #ARG 20 20 ARG QB 22 ARG H 3.3 1.00E+00 #LEU 21 #Confirm stereo LEU-21 MFs 21 LEU HA 21 LEU QD2 2.7 1.00E+00 21 LEU HG 21 LEU H 2.7 1.00E+00 #Very strong. Defines chirality 21 LEU HG 28 GLN HA 5.0 1.00E+00 #SD to QD1 & QD2 21 LEU QD2 29 TYR QE 3.3 1.00E+00 21 LEU QD2 29 TYR QD 3.3 1.00E+00 21 LEU QD2 29 TYR HA 3.3 1.00E+00 21 LEU QD2 29 TYR H 5.0 1.00E+00 21 LEU QD2 33 HISB HE1 5.0 1.00E+00 21 LEU QD1 33 HISB HE1 5.0 1.00E+00 21 LEU HA 97 THR H 5.0 1.00E+00 # Arg 22 22 ARG H 96 ASP HB2 5.0 1.00E+00 22 ARG H 96 ASP HB3 5.0 1.00E+00 #22 ARG H 96 ASP HA 5.0 1.00E+00 #VWK SD VIA HBs 22 ARG H 97 THR H 5.0 1.00E+00 22 ARG HA 97 THR H 5.0 1.00E+00 22 ARG HA 97 THR HB 5.0 1.00E+00 22 ARG HA 98 LYS H 5.0 1.00E+00 #PRO 23 23 PRO HB2 24 GLY H 3.3 1.00E+00 23 PRO HD2 24 GLY H 5.0 1.00E+00 23 PRO HA 96 ASP HB2 3.3 1.00E+00 23 PRO HA 96 ASP HB3 3.3 1.00E+00 23 PRO HA 96 ASP HB2 3.3 1.00E+00 23 PRO HA 96 ASP HB3 3.3 1.00E+00 23 PRO HA 97 THR H 5.0 1.00E+00 23 PRO HD3 97 THR HB 5.0 1.00E+00 23 PRO HA 98 LYS H 5.0 1.00E+00 #LYS 26 26 LYS H 26 LYS QB 2.7 1.00E+00 #LYS 27 27 LYS H 27 LYS QB 2.7 1.00E+00 #TYR 29 29 TYR H 29 TYR HD2 3.3 1.00E+00 29 TYR HD1 33 HISB HE1 5.0 1.00E+00 29 TYR HA 33 HISB HE1 3.3 1.00E+00 29 TYR HD1 33 HISB QB 2.7 1.00E+00 29 TYR HA 33 HISB QB 5.0 1.00E+00 29 TYR HE1 81 THR HA 3.3 1.00E+00 29 TYR HE1 81 THR QG2 3.3 1.00E+00 29 TYR HD1 81 THR QG2 5.0 1.00E+00 29 TYR HE2 84 VAL QG1 5.0 1.00E+00 29 TYR HE2 84 VAL QG2 5.0 1.00E+00 29 TYR HE2 84 VAL HB 5.0 1.00E+00 29 TYR HD2 84 VAL HB 5.0 1.00E+00 29 TYR HE2 97 THR H 5.0 1.00E+00 29 TYR HE2 97 THR HA 5.0 1.00E+00 29 TYR HE2 97 THR QG2 5.0 1.00E+00 #LYS 30 30 LYS H 33 HISB HE1 2.7 1.00E+00 30 LYS QB 33 HISB HE1 3.3 1.00E+00 #LEU 31 DISORDERED IN X-RAY, NEARLY DEGENERATE METHYLS, RESOLVED IN CCNOE 31 LEU HA 31 LEU QQD 2.7 1.00E+00 31 LEU H 31 LEU QQD 3.3 1.00E+00 31 LEU HA 34 ILE QD1 3.3 1.00E+00 31 LEU QQD 34 ILE QD1 5.0 1.00E+00 #HISB 33 33 HISB HD2 33 HISB H 5.0 1.00E+00 33 HISB HD2 33 HISB HA 2.9 1.00E+00 33 HISB HA 36 TRP HE3 5.0 1.00E+00 #ILE 34 34 ILE H 34 ILE HB 2.7 1.00E+00 34 ILE HB 35 VAL H 2.7 1.00E+00 #34 ILE QG2 35 VAL H 3.3 1.00E+00 #SD via HB 34 ILE QG2 35 VAL QG2 5.0 1.00E+00 #34 ILE QG2 35 VAL HA 5.0 1.00E+00 #SD via HN 34 ILE HA 81 THR QG2 5.0 1.00E+00 #34 ILE H 81 THR QG2 5.0 1.00E+00 #SD via Ha 34 ILE QD1 85 LEU QD1 5.0 1.00E+00 34 ILE QG2 85 LEU QD1 5.0 1.00E+00 #VAL 35 35 VAL HA 35 VAL QG1 2.7 1.00E+00 35 VAL HA 35 VAL QG2 2.7 1.00E+00 35 VAL H 35 VAL QG2 2.7 1.00E+00 35 VAL H 35 VAL HB 2.7 1.00E+00 35 VAL HB 36 TRP H 2.7 1.00E+00 #TRP 36 36 TRP HE3 37 ALA H 3.3 1.00E+00 36 TRP HZ2 74 GLU HA 5.0 1.00E+00 36 TRP HZ2 74 GLU QG 5.0 1.00E+00 36 TRP HH2 78 LEU H 3.3 1.00E+00 #36 TRP HZ2 78 LEU H 5.0 1.00E+00 #SD via HH2 #36 TRP HZ3 78 LEU H 5.0 1.00E+00 #SD via HH2 36 TRP HZ3 78 LEU HA 2.7 1.00E+00 #36 TRP HH2 78 LEU HA 5.0 1.00E+00 #SD via HZ3 36 TRP HZ3 78 LEU QD1 5.0 1.00E+00 36 TRP HZ3 81 THR H 5.0 1.00E+00 #36 TRP HZ3 81 THR QG2 5.0 1.00E+00 #THR 81 disordered in Xra-. Check NOE to HB - MFS #ALA 37 37 ALA QB 38 SER H 3.3 1.00E+00 37 ALA HA 78 LEU QD1 2.7 1.00E+00 37 ALA QB 78 LEU QD1 3.3 1.00E+00 37 ALA QB 81 THR QG2 3.3 1.00E+00 37 ALA QB 81 THR HB 5.0 1.00E+00 #SER 38 38 SER HA 51 LEU QD1 2.7 1.00E+00 38 SER H 51 LEU QD1 3.3 1.00E+00 #GLU 40 40 GLU QB 78 LEU QD1 3.3 1.00E+00 #LEU 41 41 LEU HA 46 VAL HB 3.3 1.00E+00 41 LEU QD2 46 VAL HB 2.7 1.00E+00 41 LEU HA 46 VAL QG2 5.0 1.00E+00 41 LEU QD1 48 PRO HA 2.7 1.00E+00 41 LEU QD1 48 PRO HB3 5.0 1.00E+00 41 LEU QD1 51 LEU HG 2.7 1.00E+00 41 LEU QD1 51 LEU QD2 3.3 1.00E+00 41 LEU QD1 60 ILE QD1 3.3 1.00E+00 41 LEU QD1 60 ILE QG2 5.0 1.00E+00 41 LEU QD2 64 LEU QD1 5.0 1.00E+00 41 LEU H 78 LEU QD1 5.0 1.00E+00 41 LEU QD2 78 LEU QD1 5.0 1.00E+00 41 LEU QD2 78 LEU QD2 5.0 1.00E+00 #GLU 42 #42 GLU H 48 PRO HA 5.0 1.00E+00 #SD via HB 42 GLU H 48 PRO HB3 5.0 1.00E+00 42 GLU H 48 PRO HG3 5.0 1.00E+00 42 GLU H 48 PRO HD3 5.0 1.00E+00 #PHE 44 44 PHE HB2 44 PHE H 2.7 1.00E+00 44 PHE HB3 46 VAL QG2 5.0 1.00E+00 44 PHE HB2 46 VAL QG2 5.0 1.00E+00 44 PHE HZ 75 LEU HA 5.0 1.00E+00 44 PHE HZ 75 LEU QD1 5.0 1.00E+00 #ALA 45 #VAL 46 46 VAL HB 46 VAL H 2.7 1.00E+00 46 VAL HA 46 VAL QG1 2.7 1.00E+00 46 VAL HA 46 VAL QG2 2.7 1.00E+00 46 VAL H 46 VAL QG2 2.7 1.00E+00 46 VAL QG1 47 ASN H 2.7 1.00E+00 46 VAL QG2 50 LEU QD1 3.3 1.00E+00 46 VAL QG1 60 ILE HA 5.0 1.00E+00 46 VAL QG1 60 ILE QG2 5.0 1.00E+00 46 VAL QG2 63 GLN QB 5.0 1.00E+00 #ASN 47 47 ASN HA 49 GLY H 5.0 1.00E+00 47 ASN QB 49 GLY H 5.0 1.00E+00 47 ASN QB 50 LEU QD1 5.0 1.00E+00 47 ASN H 50 LEU QD1 5.0 1.00E+00 47 ASN QB 50 LEU H 5.0 1.00E+00 #PRO 48 48 PRO HD2 49 GLY H 2.9 1.00E+00 #GLY 49 #LEU 50 50 LEU H 50 LEU HG 2.7 1.00E+00 50 LEU HA 50 LEU HG 3.3 1.00E+00 50 LEU HA 50 LEU QD2 2.7 1.00E+00 50 LEU H 50 LEU HB2 2.7 1.00E+00 50 LEU HA 56 GLY HA3 3.3 1.00E+00 50 LEU QD2 56 GLY HA3 3.3 1.00E+00 50 LEU QD2 56 GLY HA2 3.3 1.00E+00 #LEU 51 51 LEU HA 51 LEU QD2 2.7 1.00E+00 51 LEU HG 51 LEU H 2.7 1.00E+00 51 LEU HG 51 LEU HA 3.3 1.00E+00 51 LEU QD2 57 CYS HA 5.0 1.00E+00 51 LEU HA 57 CYS HA 5.0 1.00E+00 #51 LEU QD2 57 CYS H 5.0 1.00E+00 SD via HA, methyls 51 LEU HA 60 ILE QD1 3.3 1.00E+00 51 LEU HG 60 ILE QD1 5.0 1.00E+00 51 LEU QD2 60 ILE QD1 3.3 1.00E+00 51 LEU QD2 85 LEU QD2 3.3 1.00E+00 51 LEU QD1 85 LEU QD2 5.0 1.00E+00 #GLU 52 52 GLU QG 53 THR QG2 3.3 1.00E+00 #THR 53 53 THR H 53 THR QG2 2.7 1.00E+00 53 THR QG2 56 GLY H 5.0 1.00E+00 53 THR HA 89 HIS+ HD2 5.0 1.00E+00 #53 THR HB 56 GLY H 5.0 1.00E+00 #SD via QB #SER 54 54 SER HA 86 TYR HD2 3.3 1.00E+00 54 SER HA 86 TYR HE2 5.0 1.00E+00 54 SER QB 86 TYR HD2 5.0 1.00E+00 54 SER QB 86 TYR HE2 5.0 1.00E+00 54 SER HA 89 HIS+ HB2 3.3 1.00E+00 54 SER HA 89 HIS+ HB3 5.0 1.00E+00 54 SER HA 89 HIS+ HD2 3.3 1.00E+00 54 SER H 89 HIS+ HD2 5.0 1.00E+00 54 SER H 89 HIS+ HB3 3.3 1.00E+00 #GLU 55 #CYS 57 57 CYS HB2 86 TYR HD2 2.7 1.00E+00 57 CYS HB3 86 TYR H 5.0 1.00E+00 57 CYS HB2 89 HIS+ HD2 5.0 1.00E+00 #ARG 58 58 ARG H 86 TYR HD2 3.3 1.00E+00 58 ARG H 86 TYR HE2 5.0 1.00E+00 58 ARG HA 86 TYR HD2 5.0 1.00E+00 58 ARG HA 86 TYR HE2 5.0 1.00E+00 #GLN 59 #ILE 60 60 ILE H 60 ILE QD1 5.0 1.00E+00 60 ILE H 60 ILE HB 2.7 1.00E+00 60 ILE QG2 61 LEU H 5.0 1.00E+00 60 ILE HB 61 LEU H 2.7 1.00E+00 60 ILE QG2 64 LEU QD1 3.3 1.00E+00 60 ILE QG2 64 LEU HG 3.3 1.00E+00 #LEU 61 61 LEU HA 61 LEU QD2 2.7 1.00E+00 61 LEU H 61 LEU HG 2.7 1.00E+00 61 LEU HB2 62 GLY H 3.3 1.00E+00 61 LEU HA 64 LEU QD1 3.3 1.00E+00 61 LEU HA 79 TYR HE1 3.3 1.00E+00 61 LEU HA 79 TYR HD1 3.3 1.00E+00 61 LEU QD2 79 TYR HE1 5.0 1.00E+00 61 LEU QD2 79 TYR HD1 5.0 1.00E+00 61 LEU QD2 79 TYR HA 5.0 1.00E+00 61 LEU QD2 82 ILE QG2 3.3 1.00E+00 61 LEU QD2 82 ILE HB 3.3 1.00E+00 61 LEU H 82 ILE QG2 5.0 1.00E+00 61 LEU QD2 83 ALA HA 5.0 1.00E+00 61 LEU QD1 83 ALA HA 3.3 1.00E+00 61 LEU QD2 83 ALA H 3.3 1.00E+00 61 LEU QD2 83 ALA QB 5.0 1.00E+00 61 LEU QD1 83 ALA QB 5.0 1.00E+00 61 LEU QD1 86 TYR HB2 5.0 1.00E+00 61 LEU QD1 86 TYR HB3 5.0 1.00E+00 61 LEU QD1 104 ILE QD1 5.0 1.00E+00 #LEU 64 64 LEU HA 64 LEU HG 3.3 1.00E+00 64 LEU HA 64 LEU QD2 2.7 1.00E+00 64 LEU HA 75 LEU QD1 5.0 1.00E+00 64 LEU QD2 75 LEU QD1 5.0 1.00E+00 64 LEU QD1 78 LEU QD2 5.0 1.00E+00 64 LEU QD2 78 LEU QD2 5.0 1.00E+00 64 LEU QD1 78 LEU HG 3.3 1.00E+00 64 LEU QD1 79 TYR H 5.0 1.00E+00 64 LEU QD1 79 TYR HA 3.3 1.00E+00 64 LEU QD1 79 TYR HD1 3.3 1.00E+00 64 LEU QD1 82 ILE QD1 3.3 1.00E+00 #GLN 65 65 GLN H 66 PRO HD2 3.3 1.00E+00 65 GLN H 66 PRO HD3 3.3 1.00E+00 65 GLN QG 79 TYR HE1 5.0 1.00E+00 65 GLN QB 79 TYR HE1 5.0 1.00E+00 65 GLN H 79 TYR HE1 5.0 1.00E+00 65 GLN H 79 TYR HD1 5.0 1.00E+00 65 GLN HA 79 TYR HE1 3.3 1.00E+00 65 GLN HA 79 TYR HD1 5.0 1.00E+00 #PRO 66 66 PRO HD2 67 SER H 3.3 1.00E+00 #SER 67 67 SER QB 75 LEU QD1 5.0 1.00E+00 67 SER QB 75 LEU QD2 5.0 1.00E+00 #LEU 68 ONE SIDE CHAIN BACKWARDS IN X-RAY 68 LEU H 68 LEU HG 3.3 1.00E+00 68 LEU H 68 LEU HB2 2.7 1.00E+00 68 LEU HA 68 LEU QD2 2.7 1.00E+00 68 LEU HB2 69 GLN H 3.3 1.00E+00 68 LEU HA 75 LEU QD2 2.7 1.00E+00 68 LEU QD2 75 LEU QD2 3.3 1.00E+00 68 LEU QD2 76 ARG HA 3.3 1.00E+00 68 LEU QD2 76 ARG QG 3.3 1.00E+00 #68 LEU QD2 79 TYR H 5.0 1.00E+00 SD 68 LEU HG 79 TYR HD1 5.0 1.00E+00 68 LEU HG 79 TYR HE1 5.0 1.00E+00 68 LEU QD1 79 TYR QE 2.7 1.00E+00 68 LEU QD2 79 TYR QD 2.7 1.00E+00 68 LEU QD2 79 TYR HB2 3.3 1.00E+00 68 LEU QD2 79 TYR HB3 3.3 1.00E+00 #GLN 69 69 GLN HB3 70 THR H 2.7 1.00E+00 #THR 70 #GLY 71 #71 GLY H 75 LEU QD2 5.0 1.00E+00 #SD via HA 71 GLY HA3 75 LEU QD2 3.3 1.00E+00 71 GLY HA2 75 LEU QD2 5.0 1.00E+00 #SER 72 72 SER H 72 SER HB3 3.3 1.00E+00 72 SER HB2 73 GLU H 2.7 1.00E+00 72 SER H 75 LEU QD2 5.0 1.00E+00 72 SER H 75 LEU QB 5.0 1.00E+00 #LEU 75 NEARLY DEGENERATE; ONE SIDECHAIN BACKWARDS IN X-RAY 75 LEU H 75 LEU QB 2.7 1.00E+00 75 LEU HG 79 TYR H 5.0 1.00E+00 #Defines stereochemistry #SER 77 #LEU 78 78 LEU HA 78 LEU QD1 2.7 1.00E+00 78 LEU HB2 79 TYR H 2.7 1.00E+00 78 LEU HB3 79 TYR H 2.7 1.00E+00 78 LEU HG 82 ILE QD1 3.3 1.00E+00 78 LEU QD1 82 ILE QD1 3.3 1.00E+00 #TYR 79 79 TYR HD2 83 ALA QB 5.0 1.00E+00 79 TYR HE2 83 ALA QB 5.0 1.00E+00 79 TYR HE2 101 LEU QD2 3.3 1.00E+00 79 TYR HD2 101 LEU QD2 3.3 1.00E+00 #ASN 80 80 ASN HA 97 THR QG2 5.0 1.00E+00 80 ASN QB 97 THR QG2 3.3 1.00E+00 80 ASN HA 101 LEU QD2 3.3 1.00E+00 #80 ASN HA 101 LEU QD1 5.0 1.00E+00 SD via QD2 #THR 81 81 THR HA 81 THR QG2 2.7 1.00E+00 81 THR HB 81 THR H 2.7 1.00E+00 81 THR HB 82 ILE H 2.7 1.00E+00 #ILE 82 82 ILE HA 82 ILE QG2 2.7 1.00E+00 82 ILE H 82 ILE HB 2.7 1.00E+00 82 ILE HB 83 ALA H 3.3 1.00E+00 #82 ILE QG2 83 ALA H 5.0 1.00E+00 SD via HB #ALA 83 83 ALA QB 100 ALA QB 5.0 1.00E+00 83 ALA QB 101 LEU HA 5.0 1.00E+00 83 ALA QB 101 LEU QD2 2.7 1.00E+00 83 ALA HA 104 ILE QD1 2.7 1.00E+00 #83 ALA HA 104 ILE QG2 5.0 1.00E+00 SD via QD1 83 ALA QB 104 ILE QD1 3.3 1.00E+00 #83 ALA QB 104 ILE QG2 5.0 1.00E+00 SD via QD1 #VAL 84 84 VAL H 84 VAL HB 2.7 1.00E+00 84 VAL H 84 VAL QG2 3.3 1.00E+00 84 VAL HA 84 VAL QG2 2.7 1.00E+00 84 VAL HA 84 VAL QG1 2.7 1.00E+00 84 VAL HB 85 LEU H 2.7 1.00E+00 #84 VAL QG1 85 LEU H 3.3 1.00E+00 SD via HB 84 VAL QG1 88 VAL QG2 5.0 1.00E+00 84 VAL QG1 94 VAL QG2 5.0 1.00E+00 84 VAL HA 94 VAL QG2 5.0 1.00E+00 84 VAL QG2 97 THR HA 2.7 1.00E+00 84 VAL QG2 100 ALA QB 3.3 1.00E+00 84 VAL H 100 ALA QB 5.0 1.00E+00 84 VAL HA 100 ALA QB 2.7 1.00E+00 #LEU 85 DISORDERED IN X-RAY 85 LEU QD1 85 LEU HA 3.3 1.00E+00 85 LEU HB2 85 LEU H 2.7 1.00E+00 85 LEU HB3 86 TYR H 3.3 1.00E+00 85 LEU HA 88 VAL HB 3.3 1.00E+00 #85 LEU HA 88 VAL QG2 5.0 1.00E+00 SD via HA 85 LEU HG 88 VAL QG1 5.0 1.00E+00 85 LEU HG 89 HIS+ HD2 5.0 1.00E+00 85 LEU QD2 89 HIS+ HD2 5.0 1.00E+00 85 LEU QD2 89 HIS+ HE1 5.0 1.00E+00 #TYR 86 86 TYR H 86 TYR HB2 2.7 1.00E+00 86 TYR H 86 TYR HB3 2.7 1.00E+00 86 TYR HB3 87 CYS H 2.7 1.00E+00 86 TYR HD1 87 CYS H 3.3 1.00E+00 86 TYR HA 89 HIS+ HD2 3.3 1.00E+00 86 TYR QD 90 GLN H 5.0 1.00E+00 #86 TYR QE 90 GLN H 5.0 1.00E+00 SD via QD 86 TYR HD1 104 ILE QD1 2.7 1.00E+00 #86 TYR HD1 104 ILE QG2 5.0 1.00E+00 SD via QD1 #CYS 87 87 CYS HB3 92 ILE HB 2.7 1.00E+00 87 CYS HA 92 ILE HB 2.7 1.00E+00 87 CYS HB3 92 ILE H 5.0 1.00E+00 87 CYS HA 92 ILE H 5.0 1.00E+00 87 CYS HB3 92 ILE QD1 5.0 1.00E+00 87 CYS HA 92 ILE QD1 3.3 1.00E+00 87 CYS HB3 92 ILE QG2 5.0 1.00E+00 87 CYS HB3 94 VAL QG1 3.3 1.00E+00 87 CYS HB2 100 ALA QB 5.0 1.00E+00 87 CYS HA 104 ILE QD1 5.0 1.00E+00 87 CYS H 104 ILE QD1 5.0 1.00E+00 #VAL 88 88 VAL HA 88 VAL QG1 2.7 1.00E+00 88 VAL HA 88 VAL QG2 2.7 1.00E+00 88 VAL H 88 VAL QG2 2.7 1.00E+00 88 VAL H 88 VAL HB 2.7 1.00E+00 88 VAL HB 89 HIS+ H 2.7 1.00E+00 #HIS+ 89 89 HIS+ HD2 89 HIS+ HB2 3.3 1.00E+00 #GLN 90 90 GLN HB3 92 ILE QD1 3.3 1.00E+00 #ARG 91 #ILE 92 92 ILE H 92 ILE HB 2.7 1.00E+00 92 ILE H 92 ILE QD1 5.0 1.00E+00 92 ILE QG2 93 ASP H 2.7 1.00E+00 92 ILE QG2 94 VAL QQG 5.0 1.00E+00 92 ILE QG2 103 LYS QB 5.0 1.00E+00 #VAL 94 ONE SIDECHAIN BACKWARDS IN X-RAY 94 VAL H 94 VAL QG1 3.3 1.00E+00 94 VAL H 94 VAL QG2 3.3 1.00E+00 94 VAL HA 94 VAL HB 2.7 1.00E+00 94 VAL HB 95 LYS H 3.3 1.00E+00 94 VAL HB 96 ASP H 3.3 1.00E+00 94 VAL HB 100 ALA QB 5.0 1.00E+00 94 VAL HB 100 ALA H 3.3 1.00E+00 94 VAL HB 100 ALA HA 5.0 1.00E+00 94 VAL QG1 100 ALA HA 2.7 1.00E+00 #94 VAL QG1 100 ALA QB 5.0 1.00E+00 SD via HA #ASP 96 96 ASP HA 96 ASP HB2 2.7 1.00E+00 96 ASP HA 96 ASP HB3 2.7 1.00E+00 96 ASP HB2 98 LYS H 3.3 1.00E+00 96 ASP HB2 99 GLU H 5.0 1.00E+00 #THR 97 97 THR HB 97 THR H 3.3 1.00E+00 97 THR HB 98 LYS H 3.3 1.00E+00 #ALA 100 #LEU 101 101 LEU HA 101 LEU QD2 2.7 1.00E+00 #GOOD TO HERE (disordered Xray: LEU-13,LEU-21,LEU-31,LEU-50,LEU-68,LEU-75,LEU-85,VAL-94 MFS) #GOOD TO HERE (NOE-assigned stereo for: LEU-21,LEU-31,LEU-50,LEU-68,LEU-75,LEU-85,VAL-94) ############################################################# ################ Side Chain H-bonds ################### 9 SER H 12 GLU OE1 2.0 1.00E+00 9 SER N 12 GLU OE1 3.0 1.00E+00 29 TYR OH 97 THR HG1 2.0 1.00E+00 29 TYR OH 97 THR OG1 3.0 1.00E+00 30 LYS H 33 HISB ND1 2.0 1.00E+00 30 LYS N 33 HISB ND1 3.0 1.00E+00 99 GLU H 96 ASP OD1 2.0 1.00E+00 99 GLU N 96 ASP OD1 3.0 1.00E+00 56 GLY H 53 THR OG1 2.0 1.00E+00 #Helix cap 56 GLY N 53 THR OG1 3.0 1.00E+00 #Helix cap 89 HIS+ HD1 12 GLU OE2 2.0 1.00E+00 89 HIS+ ND1 12 GLU OE2 3.0 1.00E+00 89 HIS+ HE2 51 LEU O 2.0 1.00E+00 89 HIS+ NE2 51 LEU O 3.0 1.00E+00 #21 LEU H 27 LYS O 2.0 1.00E+00 #21 LEU N 27 LYS O 3.0 1.00E+00
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