NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
13393 |
1uph   |
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 5.0
#Methylene(CH2) add 0.8 3.5 4.1 5.0
#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.
#
#Upper Limit File
#
#=========================================
# Helix I (residues 9-18)
#=========================================
#
# NH(i)-NH(i+1)
10 GLY HN 11 GLY HN 2.9 1.00E+00
11 GLY HN 12 GLU- HN 2.9 1.00E+00
12 GLU- HN 13 LEU HN 2.9 1.00E+00
13 LEU HN 14 ASP- HN 2.9 1.00E+00
14 ASP- HN 15 LYS+ HN 2.9 1.00E+00
15 LYS+ HN 16 TRP HN 2.9 1.00E+00
16 TRP HN 17 GLU- HN 2.9 1.00E+00
17 GLU- HN 18 LYS+ HN 3.3 1.00E+00
18 LYS+ HN 19 ILE HN 3.3 1.00E+00
# NH(i)-NH(i+2)
10 GLY HN 12 GLU- HN 5.0 1.00E+00
11 GLY HN 13 LEU HN 5.0 1.00E+00
12 GLU- HN 14 ASP- HN 5.0 1.00E+00
13 LEU HN 15 LYS+ HN 5.0 1.00E+00
14 ASP- HN 16 TRP HN 5.0 1.00E+00
15 LYS+ HN 17 GLU- HN 5.0 1.00E+00
# NH(i)-NH(i+3)
13 LEU HN 16 TRP HN 5.0 1.00E+00
14 ASP- HN 17 GLU- HN 5.0 1.00E+00
# aH(i)-NH(i+1)
9 SER HA 10 GLY HN 2.7 1.00E+00
10 GLY HA2 11 GLY HN 2.7 1.00E+00
# aH(i)-NH(i+3)
10 GLY HA1 13 LEU HN 5.0 1.00E+00
11 GLY QA 14 ASP- HN 5.0 1.00E+00
12 GLU- HA 15 LYS+ HN 5.0 1.00E+00
13 LEU HA 16 TRP HN 5.0 1.00E+00
14 ASP- HA 17 GLU- HN 5.0 1.00E+00
#
# aH(i)-bH(i+3)
10 GLY HA1 13 LEU HB3 5.0 1.00E+00
11 GLY HA1 14 ASP- QB 5.0 1.00E+00
12 GLU- HA 15 LYS+ QB 3.3 1.00E+00
13 LEU HA 16 TRP HB3 3.3 1.00E+00
13 LEU HA 16 TRP HB2 5.0 1.00E+00
#================================
# ---- ANTI-PARALLEL BETA ---
#================================
#Sequential NOEs
19 ILE HA 20 ARG+ HN 2.7 1.00E+00
20 ARG+ HA 21 LEU HN 2.7 1.00E+00
21 LEU HN 22 ARG+ HN 2.7 1.00E+00
22 ARG+ HA 23 PRO HD2 2.7 1.00E+00
22 ARG+ HA 23 PRO HD3 2.7 1.00E+00
23 PRO HB2 24 GLY HN 3.3 1.00E+00
23 PRO HD2 24 GLY HN 5.0 1.00E+00
24 GLY HN 25 GLY HN 2.7 1.00E+00
25 GLY HA1 26 LYS+ HN 2.7 1.00E+00
25 GLY HA2 26 LYS+ HN 2.7 1.00E+00
26 LYS+ HN 27 LYS+ HN 2.7 1.00E+00
27 LYS+ HA 28 GLN HN 2.7 1.00E+00
28 GLN HA 29 TYR HN 2.7 1.00E+00
29 TYR HA 30 LYS+ HN 2.7 1.00E+00
28 GLN HA 29 TYR HN 2.7 1.00E+00
# aH(i)-aH(j)
20 ARG+ HA 28 GLN HA 2.7 1.00E+00
# aH(i)-NH(j)
20 ARG+ HA 29 TYR HN 5.0 1.00E+00
21 LEU HN 28 GLN HA 5.0 1.00E+00
22 ARG+ HN 26 LYS+ HN 5.0 1.00E+00
# NH(i)-NH(j)
19 ILE HN 29 TYR HN 3.3 1.00E+00
21 LEU HN 27 LYS+ HN 3.3 1.00E+00
22 ARG+ HN 27 LYS+ HN 3.3 1.00E+00
# Other NOE's for b-sheet
19 ILE HN 28 GLN QB 5.0 1.00E+00
20 ARG+ QB 22 ARG+ HN 3.3 1.00E+00
20 ARG+ QD 25 GLY HN 5.0 1.00E+00
22 ARG+ QB 24 GLY HN 5.0 1.00E+00
22 ARG+ QB 25 GLY HN 5.0 1.00E+00
23 PRO HA 96 ASP- HB2 3.3 1.00E+00
#===============================
# Helix II (residues 30-45)
#===============================
# Sequential NH(i)-NH(i+1) NOEs
31 LEU HN 32 LYS+ HN 2.9 1.00E+00
32 LYS+ HN 33 HIS+ HN 2.9 1.00E+00
33 HIS+ HN 34 ILE HN 2.9 1.00E+00
34 ILE HN 35 VAL HN 2.9 1.00E+00
35 VAL HN 36 TRP HN 2.9 1.00E+00
36 TRP HN 37 ALA HN 2.9 1.00E+00
37 ALA HN 38 SER HN 2.9 1.00E+00
38 SER HN 39 ARG+ HN 2.9 1.00E+00
39 ARG+ HN 40 GLU- HN 2.9 1.00E+00
40 GLU- HN 41 LEU HN 2.9 1.00E+00
41 LEU HN 42 GLU- HN 2.9 1.00E+00
42 GLU- HN 43 ARG+ HN 2.9 1.00E+00
43 ARG+ HN 44 PHE HN 2.9 1.00E+00
44 PHE HN 45 ALA HN 2.9 1.00E+00
# NH(i) - NH(i+2) ---
31 LEU HN 33 HIS+ HN 5.0 1.00E+00
32 LYS+ HN 34 ILE HN 5.0 1.00E+00
33 HIS+ HN 35 VAL HN 5.0 1.00E+00
34 ILE HN 36 TRP HN 5.0 1.00E+00
35 VAL HN 37 ALA HN 5.0 1.00E+00
36 TRP HN 38 SER HN 5.0 1.00E+00
37 ALA HN 39 ARG+ HN 5.0 1.00E+00
38 SER HN 40 GLU- HN 5.0 1.00E+00
39 ARG+ HN 41 LEU HN 5.0 1.00E+00
40 GLU- HN 42 GLU- HN 5.0 1.00E+00
41 LEU HN 43 ARG+ HN 5.0 1.00E+00
42 GLU- HN 44 PHE HN 5.0 1.00E+00
43 ARG+ HN 45 ALA HN 5.0 1.00E+00
44 PHE HN 46 VAL HN 5.0 1.00E+00
# NH(i) -NH(i+3)
30 LYS+ HN 33 HIS+ HN 3.3 1.00E+00
31 LEU HN 34 ILE HN 5.0 1.00E+00
32 LYS+ HN 35 VAL HN 5.0 1.00E+00
35 VAL HN 38 SER HN 5.0 1.00E+00
36 TRP HN 39 ARG+ HN 5.0 1.00E+00
37 ALA HN 40 GLU- HN 5.0 1.00E+00
38 SER HN 41 LEU HN 5.0 1.00E+00
40 GLU- HN 43 ARG+ HN 5.0 1.00E+00
41 LEU HN 44 PHE HN 5.0 1.00E+00
# aH(i)-NH(i+1)
30 LYS+ HA 31 LEU HN 2.7 1.00E+00
# aH(i)-NH(i+2)
43 ARG+ HA 45 ALA HN 5.0 1.00E+00
# aH(i)-NH(i+3)
31 LEU HA 34 ILE HN 5.0 1.00E+00
32 LYS+ HA 35 VAL HN 5.0 1.00E+00
33 HIS+ HA 36 TRP HN 5.0 1.00E+00
34 ILE HA 37 ALA HN 5.0 1.00E+00
35 VAL HA 38 SER HN 5.0 1.00E+00
36 TRP HA 39 ARG+ HN 5.0 1.00E+00
38 SER HA 41 LEU HN 5.0 1.00E+00
40 GLU- HA 43 ARG+ HN 5.0 1.00E+00
41 LEU HA 44 PHE HN 5.0 1.00E+00
42 GLU- HA 45 ALA HN 5.0 1.00E+00
# aH(i)-NH(i+4)
32 LYS+ HA 36 TRP HN 5.0 1.00E+00
33 HIS+ HA 37 ALA HN 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 HIS+ 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 HN 3.3 1.00E+00
46 VAL HA 47 ASN HN 2.7 1.00E+00
46 VAL HB 47 ASN HN 5.0 1.00E+00
46 VAL QG2 47 ASN HN 3.2 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 HN 50 LEU HN 2.7 1.00E+00
50 LEU HN 51 LEU HN 2.7 1.00E+00
51 LEU HN 52 GLU- HN 2.7 1.00E+00
52 GLU- HN 53 THR HN 2.7 1.00E+00
# NH(i)-NH(i+2)
49 GLY HN 51 LEU HN 5.0 1.00E+00
50 LEU HN 52 GLU- HN 5.0 1.00E+00
51 LEU HN 53 THR HN 5.0 1.00E+00
# aH(i)-NH(i+1)
49 GLY QA 50 LEU HN 3.3 1.00E+00
#52 GLU- HA 53 THR HN 3.3 1.00E+00 #SD via side chain
# aH(i)-NH(i+2)
48 PRO HA 50 LEU HN 5.0 1.00E+00
# aH(i)-NH(i+3)
50 LEU HA 53 THR HN 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 HN 55 GLU- HN 2.9 1.00E+00
55 GLU- HN 56 GLY HN 2.9 1.00E+00
56 GLY HN 57 CYS HN 2.9 1.00E+00
57 CYS HN 58 ARG+ HN 2.9 1.00E+00
58 ARG+ HN 59 GLN HN 2.9 1.00E+00
59 GLN HN 60 ILE HN 2.9 1.00E+00
60 ILE HN 61 LEU HN 2.9 1.00E+00
61 LEU HN 62 GLY HN 2.9 1.00E+00
62 GLY HN 63 GLN HN 2.9 1.00E+00
63 GLN HN 64 LEU HN 2.9 1.00E+00
64 LEU HN 65 GLN HN 2.9 1.00E+00
# NH(i)-NH(i+2)
53 THR HN 55 GLU- HN 5.0 1.00E+00
54 SER HN 56 GLY HN 5.0 1.00E+00
55 GLU- HN 57 CYS HN 5.0 1.00E+00
56 GLY HN 58 ARG+ HN 5.0 1.00E+00
57 CYS HN 59 GLN HN 5.0 1.00E+00
58 ARG+ HN 60 ILE HN 5.0 1.00E+00
59 GLN HN 61 LEU HN 5.0 1.00E+00
60 ILE HN 62 GLY HN 5.0 1.00E+00
61 LEU HN 63 GLN HN 5.0 1.00E+00
62 GLY HN 64 LEU HN 5.0 1.00E+00
63 GLN HN 65 GLN HN 5.0 1.00E+00
# NH(i)-NH(i+3)
53 THR HN 56 GLY HN 5.0 1.00E+00
# NH(i)-NH(i+4)
53 THR HN 57 CYS HN 5.0 1.00E+00
# aH(i)-NH(i+1)
53 THR HA 54 SER HN 2.7 1.00E+00 #Helix Cap
# aH(i)-NH(i+2)
53 THR HB 55 GLU- HN 3.3 1.00E+00
# aH(i)-NH(i+3)
53 THR HB 56 GLY HN 5.0 1.00E+00 #Capping
#53 THR QG2 56 GLY HN 5.0 1.00E+00 #SD via Hb
54 SER HA 57 CYS HN 5.0 1.00E+00
55 GLU- HA 58 ARG+ HN 5.0 1.00E+00
56 GLY HA1 59 GLN HN 5.0 1.00E+00
57 CYS HA 60 ILE HN 5.0 1.00E+00
58 ARG+ HA 61 LEU HN 5.0 1.00E+00
59 GLN HA 62 GLY HN 5.0 1.00E+00
60 ILE HA 63 GLN HN 5.0 1.00E+00
61 LEU HA 64 LEU HN 5.0 1.00E+00
62 GLY QA 65 GLN HN 5.0 1.00E+00
# aH(i)-NH(i+4)
58 ARG+ HA 62 GLY HN 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 HA1 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 HN 68 LEU HN 2.7 1.00E+00
68 LEU HN 69 GLN HN 2.7 1.00E+00
69 GLN HN 70 THR HN 3.3 1.00E+00
70 THR HN 71 GLY HN 3.3 1.00E+00
#71 GLY HN 72 SER HN 3.3 1.00E+00
# NH(i)-NH(i+2)
67 SER HN 69 GLN HN 5.0 1.00E+00
#68 LEU HN 70 THR HN 5.0 1.00E+00
69 GLN HN 71 GLY HN 5.0 1.00E+00
# aH(i)-NH(i+1)
66 PRO HD2 67 SER HN 3.3 1.00E+00
71 GLY HA1 72 SER HN 2.7 1.00E+00
71 GLY HA2 72 SER HN 2.7 1.00E+00
# aH(i)-NH(i+2)
65 GLN HA 67 SER HN 5.0 1.00E+00
66 PRO HA 68 LEU HN 5.0 1.00E+00
67 SER HA 69 GLN HN 5.0 1.00E+00
#68 LEU HA 70 THR HN 5.0 1.00E+00 #NOT OBSERVED !!!
69 GLN HA 71 GLY HN 5.0 1.00E+00
# aH(i)-NH(i+3)
67 SER HA 70 THR HN 5.0 1.00E+00
64 LEU HA 67 SER HN 5.0 1.00E+00
65 GLN HA 68 LEU HN 5.0 1.00E+00
68 LEU HA 71 GLY HN 5.0 1.00E+00
# aH(i)-bH(i+3)
66 PRO HA 69 GLN QB 5.0 1.00E+00
#================================
# Helix VI (residues 72-91)
#================================
# NH(i)-NH(i+1)
73 GLU- HN 74 GLU- HN 2.9 1.00E+00
74 GLU- HN 75 LEU HN 2.9 1.00E+00
75 LEU HN 76 ARG+ HN 2.9 1.00E+00
76 ARG+ HN 77 SER HN 2.9 1.00E+00
77 SER HN 78 LEU HN 2.9 1.00E+00
78 LEU HN 79 TYR HN 2.9 1.00E+00
79 TYR HN 80 ASN HN 2.9 1.00E+00
80 ASN HN 81 THR HN 2.9 1.00E+00
81 THR HN 82 ILE HN 2.9 1.00E+00
82 ILE HN 83 ALA HN 2.9 1.00E+00
83 ALA HN 84 VAL HN 2.9 1.00E+00
84 VAL HN 85 LEU HN 2.9 1.00E+00
85 LEU HN 86 TYR HN 2.9 1.00E+00
86 TYR HN 87 CYS HN 2.9 1.00E+00
87 CYS HN 88 VAL HN 2.9 1.00E+00
88 VAL HN 89 HIS+ HN 2.9 1.00E+00
89 HIS+ HN 90 GLN HN 2.9 1.00E+00
90 GLN HN 91 ARG+ HN 2.9 1.00E+00
91 ARG+ HN 92 ILE HN 2.9 1.00E+00
# NH(i)-NH(i+2)
73 GLU- HN 75 LEU HN 5.0 1.00E+00
74 GLU- HN 76 ARG+ HN 5.0 1.00E+00
75 LEU HN 77 SER HN 5.0 1.00E+00
76 ARG+ HN 78 LEU HN 5.0 1.00E+00
77 SER HN 79 TYR HN 5.0 1.00E+00
78 LEU HN 80 ASN HN 5.0 1.00E+00
79 TYR HN 81 THR HN 5.0 1.00E+00
80 ASN HN 82 ILE HN 5.0 1.00E+00
81 THR HN 83 ALA HN 5.0 1.00E+00
#82 ILE HN 84 VAL HN 5.0 1.00E+00 #82 NH weak
83 ALA HN 85 LEU HN 5.0 1.00E+00
84 VAL HN 86 TYR HN 5.0 1.00E+00
85 LEU HN 87 CYS HN 5.0 1.00E+00
86 TYR HN 88 VAL HN 5.0 1.00E+00
87 CYS HN 89 HIS+ HN 5.0 1.00E+00
88 VAL HN 90 GLN HN 5.0 1.00E+00
89 HIS+ HN 91 ARG+ HN 5.0 1.00E+00
90 GLN HN 92 ILE HN 5.0 1.00E+00
# NH(i)-NH(i+3)
72 SER HN 75 LEU HN 5.0 1.00E+00
73 GLU- HN 76 ARG+ HN 5.0 1.00E+00
75 LEU HN 78 LEU HN 5.0 1.00E+00
76 ARG+ HN 79 TYR HN 5.0 1.00E+00
77 SER HN 80 ASN HN 5.0 1.00E+00
# aH(i)-NH(i+1)
72 SER HA 73 GLU- HN 2.7 1.00E+00
72 SER HB2 73 GLU- HN 3.3 1.00E+00
# bH(i)-NH(i+2)
72 SER HB2 74 GLU- HN 3.3 1.00E+00
# aH(i)-NH(i+3)
72 SER HB3 75 LEU HN 5.0 1.00E+00
72 SER HB2 75 LEU HN 5.0 1.00E+00
73 GLU- HA 76 ARG+ HN 5.0 1.00E+00
74 GLU- HA 77 SER HN 5.0 1.00E+00
75 LEU HA 78 LEU HN 5.0 1.00E+00
76 ARG+ HA 79 TYR HN 5.0 1.00E+00
77 SER HA 80 ASN HN 5.0 1.00E+00
78 LEU HA 81 THR HN 5.0 1.00E+00
79 TYR HA 82 ILE HN 5.0 1.00E+00
80 ASN HA 83 ALA HN 5.0 1.00E+00
81 THR HA 84 VAL HN 5.0 1.00E+00
82 ILE HA 85 LEU HN 5.0 1.00E+00
83 ALA HA 86 TYR HN 5.0 1.00E+00
84 VAL HA 87 CYS HN 5.0 1.00E+00
85 LEU HA 88 VAL HN 5.0 1.00E+00
86 TYR HA 89 HIS+ HN 5.0 1.00E+00
87 CYS HA 90 GLN HN 5.0 1.00E+00
88 VAL HA 91 ARG+ HN 5.0 1.00E+00
# aH(i)-NH(i+4)
75 LEU HA 79 TYR HN 5.0 1.00E+00
76 ARG+ HA 80 ASN HN 5.0 1.00E+00
80 ASN HA 84 VAL HN 5.0 1.00E+00
82 ILE HA 86 TYR HN 5.0 1.00E+00
85 LEU HA 89 HIS+ HN 5.0 1.00E+00
86 TYR HA 90 GLN HN 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 HB2 5.0 1.00E+00
75 LEU HA 78 LEU HB2 5.0 1.00E+00
75 LEU HA 78 LEU HB3 5.0 1.00E+00
76 ARG+ HA 79 TYR HB3 3.3 1.00E+00
#76 ARG+ HA 79 TYR HB2 3.3 1.00E+00
77 SER HA 80 ASN HB3 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 3.8 1.00E+00
81 THR HA 84 VAL HB 5.0 1.00E+00
82 ILE HA 85 LEU HB2 5.0 1.00E+00
#82 ILE HA 85 LEU HB3 3.3 1.00E+00
83 ALA HA 86 TYR HB2 5.0 1.00E+00
#83 ALA HA 86 TYR HB3 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+ HB3 3.3 1.00E+00
87 CYS HA 90 GLN HB2 5.0 1.00E+00
#====================================================
# Linker (93-95)
#====================================================
91 ARG+ HA 92 ILE HN 2.7 1.00E+00
92 ILE HA 93 ASP- HN 2.7 1.00E+00
92 ILE QG2 93 ASP- HN 2.7 1.00E+00
93 ASP- HA 94 VAL HN 2.7 1.00E+00
94 VAL HA 95 LYS+ HN 2.7 1.00E+00
94 VAL HB 95 LYS+ HN 3.3 1.00E+00
95 LYS+ HN 96 ASP- HN 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
# aH(i)-NH(i+1)
94 VAL HA 95 LYS+ HN 2.7 1.00E+00
94 VAL HA 96 ASP- HN 5.0 1.00E+00
95 LYS+ HN 96 ASP- HN 2.7 1.00E+00
96 ASP- HA 97 THR HN 2.7 1.00E+00
# aH(i)-NH(j)
20 ARG+ HN 96 ASP- HA 2.7 1.00E+00
97 THR HN 21 LEU HA 5.0 1.00E+00
# NH(i)-NH(j)
20 ARG+ HN 97 THR HN 5.0 1.00E+00
20 ARG+ HN 96 ASP- HN 5.0 1.00E+00
# Other NOEs for Parallel b-sheet
96 ASP- HA 19 ILE QG2 3.3 1.00E+00
96 ASP- HN 19 ILE QG2 3.3 1.00E+00
97 THR HN 19 ILE QG2 5.0 1.00E+00
#==============================
# Helix VII (residues 96-122)
#==============================
# HN(i)-HN(i+1)
97 THR HN 98 LYS+ HN 3.3 1.00E+00
98 LYS+ HN 99 GLU- HN 2.9 1.00E+00
99 GLU- HN 100 ALA HN 2.9 1.00E+00
100 ALA HN 101 LEU HN 2.9 1.00E+00
101 LEU HN 102 ASP- HN 2.9 1.00E+00
102 ASP- HN 103 LYS+ HN 2.9 1.00E+00
103 LYS+ HN 104 ILE HN 2.9 1.00E+00
104 ILE HN 105 GLU- HN 2.9 1.00E+00
105 GLU- HN 106 GLU- HN 2.9 1.00E+00
106 GLU- HN 107 GLU- HN 2.9 1.00E+00
107 GLU- HN 108 GLN HN 2.9 1.00E+00
108 GLN HN 109 ASN HN 2.9 1.00E+00
109 ASN HN 110 LYS+ HN 2.9 1.00E+00 #R2 begins to decrease
110 LYS+ HN 111 SER HN 2.9 1.00E+01
111 SER HN 112 LYS+ HN 2.9 1.00E+00
112 LYS+ HN 113 LYS+ HN 2.9 1.00E+00
113 LYS+ HN 114 LYS+ HN 2.9 1.00E+00
114 LYS+ HN 115 ALA HN 2.9 1.00E+00
115 ALA HN 116 GLN HN 2.9 1.00E+00
116 GLN HN 117 GLN HN 2.9 1.00E+00
117 GLN HN 118 ALA HN 2.9 1.00E+00
118 ALA HN 119 ALA HN 2.9 1.00E+00
# HN(i)-HN(i+2)
97 THR HN 99 GLU- HN 5.0 1.00E+00
98 LYS+ HN 100 ALA HN 5.0 1.00E+00
99 GLU- HN 101 LEU HN 5.0 1.00E+00
100 ALA HN 102 ASP- HN 5.0 1.00E+00
101 LEU HN 103 LYS+ HN 5.0 1.00E+00
102 ASP- HN 104 ILE HN 5.0 1.00E+00
103 LYS+ HN 105 GLU- HN 5.0 1.00E+00
104 ILE HN 106 GLU- HN 5.0 1.00E+00
105 GLU- HN 107 GLU- HN 5.0 1.00E+00
#106 GLU- HN 108 GLN HN 5.0 1.00E+00
#107 GLU- HN 109 ASN HN 5.0 1.00E+00
108 GLN HN 110 LYS+ HN 5.0 1.00E+00
109 ASN HN 111 SER HN 5.0 1.00E+00
#110 LYS+ HN 112 LYS+ HN 5.0 1.00E+00
111 SER HN 113 LYS+ HN 5.0 1.00E+00
112 LYS+ HN 114 LYS+ HN 5.0 1.00E+00
113 LYS+ HN 115 ALA HN 5.0 1.00E+00
114 LYS+ HN 116 GLN HN 5.0 1.00E+00
115 ALA HN 117 GLN HN 5.0 1.00E+00
116 GLN HN 118 ALA HN 5.0 1.00E+00
117 GLN HN 119 ALA HN 5.0 1.00E+00
120 ALA HN 122 THR HN 5.0 1.00E+00
# HN(i)-HN(i+3)
98 LYS+ HN 101 LEU HN 5.0 1.00E+00
99 GLU- HN 102 ASP- HN 5.0 1.00E+00
100 ALA HN 103 LYS+ HN 5.0 1.00E+00
102 ASP- HN 105 GLU- HN 5.0 1.00E+00
103 LYS+ HN 106 GLU- HN 5.0 1.00E+00
# HN(i)-HN(i+4)
96 ASP- HN 100 ALA HN 5.0 1.00E+00
# aN(i)-HN(i+3)
96 ASP- QB 99 GLU- HN 3.3 1.00E+00
97 THR HA 100 ALA HN 5.0 1.00E+00
98 LYS+ HA 101 LEU HN 5.0 1.00E+00
99 GLU- HA 102 ASP- HN 5.0 1.00E+00
100 ALA HA 103 LYS+ HN 5.0 1.00E+00
101 LEU HA 104 ILE HN 5.0 1.00E+00
#102-105 Overlap
103 LYS+ HA 106 GLU- HN 5.0 1.00E+00
104 ILE HA 107 GLU- HN 5.0 1.00E+00
#105-108 Overlap 5 1.00E+00
#106-109 Overlap 5 1.00E+00
109 ASN HA 112 LYS+ HN 5.0 1.00E-01
#110-113 Overlap 5 1.00E+00
111 SER HA 114 LYS+ HN 5.0 1.00E-01
# aN(i)-HN(i+4)
98 LYS+ HA 102 ASP- HN 5.0 1.00E+00
101 LEU HA 105 GLU- HN 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 HB2 5.0 1.00E+00
98 LYS+ HA 101 LEU HB3 5.0 1.00E+00
99 GLU- HA 102 ASP- HB2 5.0 1.00E+00
99 GLU- HA 102 ASP- HB3 3.3 1.00E+00
100 ALA HA 103 LYS+ HB2 5.0 1.00E+00
100 ALA HA 103 LYS+ HB3 3.3 1.00E+00
101 LEU HA 104 ILE HB 5.0 1.00E+00
102 ASP- HA 105 GLU- QB 3.3 1.00E+00
#102 ASP- HA 105 GLU- HB3 3.3 1.00E+00
103 LYS+ HA 106 GLU- QB 3.3 1.00E+00
#103 LYS+ HA 106 GLU- HB3 3.3 1.00E+00
104 ILE HA 107 GLU- QB 3.3 1.00E+00
#104 ILE HA 107 GLU- HB3 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- HN 6.8 1.00E+00
#GLY 2
#ALA 3
#ARG+ 4
4 ARG+ HA 5 ALA HN 2.7 1.00e+00
#ALA 5
5 ALA HN 5 ALA QB 2.7 1.00E+00
5 ALA HA 6 SER HN 2.7 1.00E+00
5 ALA QB 6 SER HN 2.7 1.00E+00
5 ALA QB 7 VAL HN 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 HN 7 VAL HN 2.9 1.00E+00
6 SER QB 49 GLY HN 5.0 1.00E+00
6 SER QB 52 GLU- HN 5.0 1.00E+00
#VAL 7
7 VAL QG2 51 LEU QD1 3.3 1.00E+00
7 VAL HN 7 VAL HB 2.7 1.00E+00
7 VAL HN 8 LEU HN 2.7 1.00E+00
7 VAL HB 8 LEU HN 3.3 1.00E+00
7 VAL QG2 34 ILE QG2 3.3 1.00E+00
7 VAL QG2 34 ILE QD1 3.3 1.00E+00
7 VAL QG1 85 LEU QD2 3.3 1.00E+00
7 VAL HA 52 GLU- HA 3.3 1.00E+00
#7 VAL HB 34 ILE QG2 2.7 1.00E+00 #Missing in Myr-MA
#7 VAL HB 34 ILE QD1 2.7 1.00E+00 #Missing in Myr-MA
#LEU 8
8 LEU HA 9 SER HN 2.7 1.00E+00
8 LEU QQD 12 GLU- HB2 5.0 1.00E+00
8 LEU QD1 13 LEU HN 5.0 1.00E+00
8 LEU QD1 13 LEU HA 3.3 1.00E+00
8 LEU QB 13 LEU QD2 3.3 1.00E+00
8 LEU QD1 34 ILE QD1 3.3 1.00E+00
8 LEU QD2 85 LEU QD1 5.0 1.00E+00
8 LEU QD2 88 VAL QG1 5.0 1.00E+00
#SER 9
9 SER HN 12 GLU- QB 3.3 1.00E+00
9 SER HN 13 LEU HN 5.0 1.00E+00
#9 SER HB2 11 GLY HN 5.0 1.00E+00
#9 SER HB3 12 GLU- HN 5.0 1.00E+00
#GLU 12
12 GLU- HA 88 VAL QG1 3.3 1.00E+00
#
#LEU 13
13 LEU HA 13 LEU QD1 2.7 1.00E+00
13 LEU HB3 14 ASP- HN 3.3 1.00E+00
13 LEU QD1 16 TRP HD1 5.0 1.00E+00
13 LEU HA 16 TRP HD1 5.0 1.00E+00
13 LEU QD1 17 GLU- HN 5.0 1.00E+00
13 LEU QD1 31 LEU HA 5.0 1.00E+00
13 LEU QD1 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- HN 3.3 1.00E+00
16 TRP HD1 17 GLU- HA 5.0 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 HE1 30 LYS+ HN 5.0 1.00E+00
16 TRP HE1 30 LYS+ HA 5.0 1.00E+00
16 TRP HD1 30 LYS+ HA 5.0 1.00E+00
16 TRP HE1 31 LEU HN 5.0 1.00E+00
16 TRP HE1 31 LEU HA 5.0 1.00E+00
16 TRP HE1 31 LEU QD2 5.0 1.00E+00
16 TRP HD1 31 LEU QD2 5.0 1.00E+00
16 TRP HE1 32 LYS+ HN 5.0 1.00E+00
16 TRP HZ2 34 ILE HN 5.0 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 HH2 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 5.0 1.00E+00
16 TRP HE1 34 ILE HG12 3.3 1.00E+00
16 TRP HE1 34 ILE HN 5.0 1.00E+00
16 TRP HH2 81 THR QG2 2.7 1.00E+00
16 TRP HZ3 84 VAL QG1 2.7 1.00E+00
16 TRP HE3 85 LEU HA 5.0 1.00E+00
16 TRP HZ3 85 LEU HA 2.7 1.00E+00
16 TRP HZ3 85 LEU QD2 5.0 1.00E+00
16 TRP HZ3 85 LEU QD1 5.0 1.00E+00
16 TRP HN 88 VAL QG1 3.3 1.00E+00
16 TRP HN 88 VAL QG2 5.0 1.00E+00
16 TRP HA 88 VAL QG2 3.3 1.00E+00
16 TRP HE3 88 VAL QG2 2.7 1.00E+00
16 TRP HE3 88 VAL QG1 5.0 1.00E+00
16 TRP HE3 88 VAL QG2 2.7 1.00E+00
#GLU 17
17 GLU- HA 30 LYS+ HA 5.0 1.00E+00
#ILE 19
19 ILE QG2 29 TYR QE 5.0 1.00E+00
19 ILE QG2 29 TYR HN 5.0 1.00E+00
19 ILE QG2 84 VAL QG2 2.7 1.00E+00
19 ILE QG2 84 VAL QG1 3.3 1.00E+00
19 ILE QD1 84 VAL QG1 2.7 1.00E+00
19 ILE QD1 84 VAL QG2 5.0 1.00E+00
19 ILE QG2 97 THR HN 3.3 1.00E+00
19 ILE HG12 94 VAL QG2 3.3 1.00E+00
19 ILE QD1 94 VAL QQG 5.0 1.00E+00
#LEU 21
21 LEU HG 21 LEU HN 2.7 1.00E+00
21 LEU QD1 27 LYS+ HN 5.0 1.00E+00
21 LEU QD2 28 GLN HA 3.3 1.00E+00
21 LEU QD2 28 GLN HN 5.0 1.00E+00
21 LEU QD2 29 TYR HE2 2.7 1.00E+00
21 LEU QD2 29 TYR HD2 2.7 1.00E+00
21 LEU QD2 29 TYR HA 5.0 1.00E+00
21 LEU QD2 29 TYR HN 5.0 1.00E+00
21 LEU QD1 29 TYR HN 5.0 1.00E+00
21 LEU QD2 33 HIS+ HE1 5.0 1.00E+00
21 LEU QD1 33 HIS+ HE1 5.0 1.00E+00
21 LEU HA 97 THR QG2 3.3 1.00E+00
21 LEU HA 97 THR HB 5.0 1.00E+00
#TYR 29
29 TYR HN 29 TYR HD2 5.0 1.00E+00
29 TYR HD2 33 HIS+ HE1 5.0 1.00E+00
29 TYR HA 33 HIS+ HE1 5.0 1.00E+00
29 TYR QE 81 THR HN 5.0 1.00E+00
29 TYR QE 81 THR HA 5.0 1.00E+00
29 TYR HD1 81 THR QG2 3.3 1.00E+00
29 TYR HE1 81 THR QG2 3.3 1.00E+00
29 TYR QE 84 VAL QG1 3.3 1.00E+00
29 TYR QE 84 VAL QG2 5.0 1.00E+00
29 TYR HE2 97 THR HN 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+ HN 33 HIS+ HE1 5.0 1.00E+00
#LEU 31
31 LEU HN 31 LEU QD2 3.3 1.00E+00
31 LEU HA 31 LEU QD1 3.3 1.00E+00
31 LEU HA 34 ILE QD1 5.0 1.00E+00
31 LEU QD1 34 ILE QD1 5.0 1.00E+00
31 LEU QD2 34 ILE QD1 5.0 1.00E+00
#HIS+ 33
33 HIS+ HA 36 TRP HE3 3.3 1.00E+00
#ILE 34
34 ILE HN 34 ILE HB 2.7 1.00E+00
34 ILE HA 34 ILE HG21 2.7 1.00E+00
34 ILE HB 35 VAL HN 3.3 1.00E+00
34 ILE QG2 35 VAL HN 3.3 1.00E+00
34 ILE QG2 35 VAL QG2 5.0 1.00E+00
34 ILE QG2 35 VAL HA 5.0 1.00E+00
34 ILE HA 81 THR QG2 5.0 1.00E+00
34 ILE HN 81 THR QG2 5.0 1.00E+00
34 ILE QD1 85 LEU QD1 5.0 1.00E+00
34 ILE QG2 85 LEU QD1 4.3 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 HN 35 VAL QG2 2.7 1.00E+00
35 VAL HN 35 VAL HB 2.7 1.00E+00
35 VAL QG1 36 TRP HN 3.3 1.00E+00
#TRP 36
36 TRP HE3 37 ALA HN 3.3 1.00E+00
36 TRP HZ2 74 GLU- QG 5.0 1.00E+00
36 TRP HH2 78 LEU HN 3.3 1.00E+00
36 TRP HZ2 78 LEU HN 5.0 1.00E+00
36 TRP HZ3 78 LEU HN 5.0 1.00E+00
36 TRP HZ3 78 LEU HA 3.3 1.00E+00
36 TRP HH2 78 LEU HA 5.0 1.00E+00
36 TRP HZ3 78 LEU QD1 5.0 1.00E+00
36 TRP HZ3 81 THR HN 5.0 1.00E+00
36 TRP HZ3 81 THR QG2 5.0 1.00E+00
#ALA 37
37 ALA QB 38 SER HN 2.7 1.00E+00
37 ALA QB 78 LEU QD1 3.3 1.00E+00
37 ALA HA 78 LEU QD1 2.7 1.00E+00
37 ALA QB 81 THR QG2 5.0 1.00E+00
37 ALA QB 81 THR HB 5.0 1.00E+00
#SER 38
38 SER HA 51 LEU QD1 3.3 1.00E+00
38 SER HN 51 LEU QD1 5.0 1.00E+00
38 SER HN 78 LEU QD1 5.0 1.00E+00
#GLU- 40
40 GLU- QB 78 LEU QD1 3.3 1.00E+00
#LEU 41
41 LEU HA 46 VAL HB 5.0 1.00E+00
41 LEU QD2 46 VAL HB 5.0 1.00E+00
41 LEU HA 46 VAL QG2 5.0 1.00E+00
41 LEU QD2 48 PRO HA 5.0 1.00E+00
41 LEU QD2 48 PRO HB3 5.0 1.00E+00
41 LEU QD1 51 LEU QD1 3.3 1.00E+00
41 LEU QD1 60 ILE QD1 3.3 1.00E+00
41 LEU QD1 60 ILE QG2 3.3 1.00E+00
41 LEU QD2 64 LEU QD1 5.0 1.00E+00
41 LEU HN 78 LEU QD2 5.0 1.00E+00
41 LEU QD2 78 LEU QD1 5.0 1.00E+00
#GLU- 42
42 GLU- HN 48 PRO HG3 5.0 1.00E+00
#PHE 44
44 PHE HB2 44 PHE HN 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 HA 46 VAL QG2 2.7 1.00E+00
46 VAL HN 46 VAL QG1 2.7 1.00E+00
46 VAL QG2 47 ASN HN 2.7 1.00E+00
46 VAL QG2 50 LEU HG 3.3 1.00E+00
46 VAL QG2 50 LEU QD2 3.7 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 {MFS Good to here !!!}
47 ASN HA 49 GLY HN 5.0 1.00E+00
47 ASN QB 49 GLY HN 5.0 1.00E+00
47 ASN QB 50 LEU QD1 5.0 1.00E+00
47 ASN HN 50 LEU QD1 3.3 1.00E+00
47 ASN QB 50 LEU HN 5.0 1.00E+00
#PRO 48
48 PRO HB2 49 GLY HN 3.3 1.00E+00
#GLY 49
#LEU 50
50 LEU HN 50 LEU HB2 3.3 1.00E+00
50 LEU QD2 51 LEU HN 5.0 1.00E+00
50 LEU HA 56 GLY HA2 5.0 1.00E+00
50 LEU QD2 56 GLY HA2 3.3 1.00E+00
50 LEU QD2 56 GLY HA1 3.3 1.00E+00
#LEU 51
51 LEU QD2 57 CYS HA 5.0 1.00E+00
51 LEU QD2 57 CYS HN 5.0 1.00E+00
51 LEU HA 60 ILE QD1 3.3 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 QD2 85 LEU QD1 5.0 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 HN 53 THR QG2 2.7 1.00E+00
#SER 54
54 SER HA 86 TYR HD2 5.0 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 HN 89 HIS+ QB 5.0 1.00E+00 #SD via HA
54 SER HA 89 HIS+ HB2 2.7 1.00E+00
54 SER HA 89 HIS+ HB3 2.7 1.00E+00
54 SER HA 89 HIS+ HD2 5.0 1.00E+00
#GLU- 55
#CYS 57
57 CYS HB2 89 HIS+ HD2 5.0 1.00E+00
57 CYS HB3 86 TYR HD2 5.0 1.00E+00
#ARG 58
58 ARG+ HN 86 TYR HE2 5.0 1.00E+00
58 ARG+ HA 86 TYR HD2 3.3 1.00E+00
58 ARG+ HA 86 TYR HE2 5.0 1.00E+00
#GLN 59
#ILE 60
60 ILE HN 60 ILE QD1 3.3 1.00E+00
60 ILE HN 60 ILE HB 2.7 1.00E+00
60 ILE QG2 61 LEU HN 3.3 1.00E+00
60 ILE HB 61 LEU HN 3.3 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 QD1 2.7 1.00E+00
61 LEU HB3 62 GLY HN 3.3 1.00E+00
61 LEU HA 64 LEU QD2 5.0 1.00E+00
61 LEU HA 79 TYR HE1 5.0 1.00E+00
61 LEU QD1 79 TYR HE1 3.3 1.00E+00
61 LEU QD1 79 TYR HD1 5.0 1.00E+00
61 LEU QD1 79 TYR HA 5.0 1.00E+00
61 LEU QD1 82 ILE QG2 2.7 1.00E+00
61 LEU HN 82 ILE QD1 5.0 1.00E+00
61 LEU HB2 82 ILE QG2 2.7 1.00E+00
61 LEU QD1 82 ILE HB 5.0 1.00E+00
61 LEU QD1 83 ALA HA 5.0 1.00E+00
61 LEU QD2 83 ALA HA 5.0 1.00E+00
61 LEU QD1 83 ALA HN 3.3 1.00E+00
61 LEU QD1 83 ALA QB 3.3 1.00E+00
61 LEU QD2 83 ALA QB 3.3 1.00E+00
61 LEU QD2 86 TYR HN 5.0 1.00E+00
61 LEU QD2 86 TYR HB2 5.0 1.00E+00
61 LEU QD2 86 TYR HB3 5.0 1.00E+00
61 LEU QD2 104 ILE QD1 5.0 1.00E+00
#LEU 64
64 LEU HA 64 LEU QD1 5.0 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 QD1 3.3 1.00E+00
64 LEU QD1 79 TYR HN 5.0 1.00E+00
64 LEU QD1 79 TYR HD1 5.0 1.00E+00
64 LEU QD1 79 TYR HA 3.3 1.00E+00
64 LEU QD1 82 ILE QD1 5.0 1.00E+00
#GLN 65
65 GLN HN 66 PRO HD2 3.3 1.00E+00
65 GLN HN 66 PRO HD3 5.0 1.00E+00
65 GLN HG2 79 TYR HE1 5.0 1.00E+00
65 GLN HB3 79 TYR HE1 5.0 1.00E+00
65 GLN HN 79 TYR HE1 5.0 1.00E+00
65 GLN HN 79 TYR HD1 5.0 1.00E+00
65 GLN HA 79 TYR HE1 3.3 1.00E+00
#PRO 66
#SER 67
67 SER HA 70 THR QG2 5.0 1.00E+00
67 SER QB 75 LEU QQD 5.0 1.00E+00
#LEU 68
68 LEU HN 68 LEU HG 3.3 1.00E+00
68 LEU HN 68 LEU HB2 3.3 1.00E+00
68 LEU HB2 69 GLN HN 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 2.7 1.00E+00
68 LEU QD2 76 ARG+ QG 3.3 1.00E+00
68 LEU QD2 79 TYR HN 5.0 1.00E+00
68 LEU QD1 79 TYR QE 3.3 1.00E+00
68 LEU QD2 79 TYR QD 3.3 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 HN 2.7 1.00E+00
#THR 70
#GLY 71
71 GLY HA2 75 LEU QD2 3.3 1.00E+00
71 GLY HA2 75 LEU QB 3.3 1.00E+00
71 GLY HN 75 LEU QD2 5.0 1.00E+00
#SER 72
72 SER HN 72 SER HB3 2.7 1.00E+00
72 SER HN 75 LEU QD2 5.0 1.00E+00
72 SER HN 75 LEU QB 3.3 1.00E+00
#LEU 75
75 LEU HG 79 TYR HN 5.0 1.00E+00
#SER 77
77 SER HB3 78 LEU HN 3.3 1.00E+00
#LEU 78
78 LEU HA 78 LEU QD1 3.3 1.00E+00
78 LEU HB3 79 TYR HN 3.3 1.00E+00
78 LEU QD2 82 ILE QD1 5.0 1.00E+00
#TYR 79
79 TYR HE2 83 ALA QB 5.0 1.00E+00
79 TYR HE2 101 LEU QD1 2.7 1.00E+00
79 TYR HE2 101 LEU QD2 2.7 1.00E+00
79 TYR HD2 101 LEU QD1 3.3 1.00E+00
79 TYR HD2 101 LEU QD2 3.3 1.00E+00
#ASN 80
80 ASN HB3 97 THR QG2 5.0 1.00E+00
80 ASN HB2 97 THR QG2 5.0 1.00E+00
80 ASN HA 101 LEU QD2 3.3 1.00E+00
80 ASN HA 101 LEU QD1 3.3 1.00E+00
#THR 81
81 THR HA 81 THR QG2 2.7 1.00E+00
81 THR HB 81 THR HN 3.3 1.00E+00
81 THR HB 82 ILE HN 2.7 1.00E+00
#ILE 82
82 ILE HA 82 ILE QG2 3.3 1.00E+00
82 ILE HB 83 ALA HN 3.3 1.00E+00
82 ILE QG2 83 ALA HN 5.0 1.00E+00
#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 QD1 3.7 1.00E+00
83 ALA HA 104 ILE QD1 5.0 1.00E+00
83 ALA HA 104 ILE QG2 5.0 1.00E+00
83 ALA QB 104 ILE QD1 3.7 1.00E+00
83 ALA QB 104 ILE QG2 5.0 1.00E+00
#VAL 84 (MFS)
84 VAL HN 84 VAL QG2 2.7 1.00E+00
84 VAL HA 84 VAL QG2 2.7 1.00E+00
84 VAL HN 84 VAL HB 2.7 1.00E+00
84 VAL QG1 85 LEU HN 3.3 1.00E+00
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 HN 100 ALA QB 5.0 1.00E+00
84 VAL HA 100 ALA QB 2.7 1.00E+00
#LEU 85
85 LEU QD1 85 LEU HA 3.3 1.00E+00
85 LEU HB2 85 LEU HN 2.7 1.00E+00
85 LEU HB3 86 TYR HN 3.3 1.00E+00
85 LEU HA 88 VAL QG2 5.0 1.00E+00
85 LEU QD1 88 VAL QG1 5.0 1.00E+00
85 LEU HG 89 HIS+ HD2 5.0 1.00E+00
85 LEU QD1 89 HIS+ HD2 5.0 1.00E+00
85 LEU QD1 89 HIS+ HE1 5.0 1.00E+00
#85 LEU HG 89 HIS+ HN 5.0 1.00E+00 #SD via HD2?
#TYR 86
86 TYR HB3 87 CYS HN 2.7 1.00E+00
86 TYR HD1 87 CYS HN 5.0 1.00E+00
#86 TYR HD2 89 HIS+ HN 5.0 1.00E+00
86 TYR HA 89 HIS+ HD2 5.0 1.00E+00
#86 TYR HD1 90 GLN HN 5.0 1.00E+00
#86 TYR HD2 90 GLN HN 5.0 1.00E+00
#86 TYR HE1 90 GLN HN 5.0 1.00E+00
#86 TYR HE2 90 GLN HN 5.0 1.00E+00
86 TYR HD1 104 ILE QG2 5.0 1.00E+00
86 TYR HD2 104 ILE QD1 5.0 1.00E+00
#CYS 87
87 CYS HB2 92 ILE HB 5.0 1.00E+00
87 CYS HA 92 ILE HB 5.0 1.00E+00
87 CYS HB2 92 ILE HN 5.0 1.00E+00
87 CYS HA 92 ILE HN 5.0 1.00E+00
87 CYS HB2 92 ILE QD1 5.0 1.00E+00
87 CYS HA 92 ILE QD1 5.0 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 HN 104 ILE QD1 5.0 1.00E+00
#VAL 88
88 VAL HN 88 VAL QG2 2.7 1.00E+00
88 VAL HN 88 VAL HB 3.3 1.00E+00
88 VAL HB 89 HIS+ HN 3.3 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
91 ARG+ HN 92 ILE QD1 5.0 1.00E+00
91 ARG+ HN 92 ILE HB 5.0 1.00E+00
#ILE 92
92 ILE HN 92 ILE QD1 3.3 1.00E+00
92 ILE HN 92 ILE HB 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
94 VAL HB 95 LYS+ HN 2.7 1.00E+00
94 VAL HB 96 ASP- HN 5.0 1.00E+00
94 VAL HB 100 ALA QB 5.0 1.00E+00
94 VAL HB 100 ALA HN 5.0 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
#ALA 100
100 ALA QB 104 ILE QD1 5.0 1.00E+00
100 ALA HA 104 ILE QD1 5.0 1.00E+00
#LEU 101
101 LEU HA 101 LEU QD1 2.7 1.00E+00
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