NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
21923 |
2ihx   |
15113 | cing | 1-original | 4 | DYANA/DIANA | distance | general distance | simple |
##################################################################
#### Begin NC N-terminal zinc knuckle restraints
##################################################################
#-----------------------------------------------------------------
# ZN Ligands
#-----------------------------------------------------------------
34 CYSZ ZN 21 CYS- CB 3.50 10.00E+00
34 CYSZ ZN 24 CYS- CB 3.50 10.00E+00
34 CYSZ ZN 21 CYS- SG 2.30 10.00E+00
34 CYSZ ZN 24 CYS- SG 2.30 10.00E+00
34 CYSZ ZN 34 CYSZ SG 2.30 10.00E+00
34 CYSZ ZN 29 HIS NE2 1.95 10.00E+00
#-----------------------------------------------------------------
# ZN Geometry
#-----------------------------------------------------------------
34 CYSZ SG 21 CYS- SG 3.85 10.00E+00
34 CYSZ SG 24 CYS- SG 3.85 10.00E+00
21 CYS- SG 24 CYS- SG 3.85 10.00E+00
34 CYSZ SG 29 HIS NE2 3.85 10.00E+00
21 CYS- SG 29 HIS NE2 3.85 10.00E+00
24 CYS- SG 29 HIS NE2 3.85 10.00E+00
#-----------------------------------------------------------------
# NC Protein Hydrogen Bonds
#-----------------------------------------------------------------
20 LEU N 17 ALA O 3.00 1.00E+00
20 LEU H 17 ALA O 2.00 1.00E+00
28 GLY N 19 GLY O 3.10 1.00E+00
28 GLY H 19 GLY O 2.10 1.00E+00
#Zinc Finger
21 CYS- N 26 SER O 3.00 1.00E+00
21 CYS- H 26 SER O 2.00 1.00E+00
23 THR H 21 CYS- SG 2.75 1.00E+00
23 THR N 21 CYS- SG 3.85 1.00E+00
26 SER H 24 CYS- SG 2.75 1.00E+00
26 SER N 24 CYS- SG 3.85 1.00E+00
24 CYS- H 21 CYS- SG 2.75 1.00E+00
24 CYS- N 21 CYS- SG 3.85 1.00E+00
33 GLN N 30 TYR O 3.00 1.00E+00
33 GLN H 30 TYR O 2.00 1.00E+00
34 CYSZ N 31 GLN O 3.00 1.00E+00
34 CYSZ H 31 GLN O 2.00 1.00E+00
36 LYS H 34 CYSZ SG 2.65 1.00E+00
36 LYS N 34 CYSZ SG 3.65 1.00E+00
37 LYS H 34 CYSZ O 2.00 1.00E+00
37 LYS N 34 CYSZ O 3.00 1.00E+00
#-----------------------------------------------------------------
# NC Protien NOEs
#-----------------------------------------------------------------
# ALA 17
17 ALA QB 30 TYR QE 5.80 1.00E+00
# ARG 18
18 ARG HA 19 GLY H 2.70 1.00E+00
18 ARG HA 30 TYR QE 5.10 1.00E+00
18 ARG QB 30 TYR QE 5.90 1.00E+00
18 ARG QG 30 TYR QE 5.90 1.00E+00
18 ARG QD 30 TYR QE 5.90 1.00E+00
# GLY 19
19 GLY H 20 LEU H 2.70 1.00E+00
19 GLY QA 20 LEU QD1 6.30 1.00E+00
19 GLY QA 30 TYR QE 5.90 1.00E+00
# LEU 20
20 LEU HA 21 CYS- H 2.70 1.00E+00
20 LEU HA 27 PRO HA 5.00 1.00E+00
20 LEU HA 28 GLY H 5.00 1.00E+00
20 LEU H 30 TYR QE 5.00 1.00E+00
20 LEU QD2 26 SER HA 5.50 1.00E+00
20 LEU QD2 27 PRO HA 5.50 1.00E+00
20 LEU HG 27 PRO HA 5.00 1.00E+00
# CYS 21
21 CYS- HA 22 TYR H 2.70 1.00E+00
21 CYS- HA 21 CYS- HB2 2.70 1.00E+00
21 CYS- H 21 CYS- HB3 2.70 1.00E+00
21 CYS- HA 23 THR H 5.00 1.00E+00
21 CYS- HA 30 TYR HA 3.30 1.00E+00
21 CYS- H 27 PRO HA 5.00 1.00E+00
21 CYS- HB3 25 GLY H 5.00 1.00E+00
21 CYS- HB3 26 SER H 2.70 1.00E+00
21 CYS- HB3 24 CYS- H 3.30 1.00E+00
21 CYS- HB2 29 HIS HD2 3.30 1.00E+00
21 CYS- HA 31 GLN H 5.00 1.00E+00
# TYR 22
22 TYR HA 22 TYR HD1 2.70 1.00E+00
22 TYR H 23 THR H 2.90 1.00E+00
22 TYR QB 23 THR H 5.80 1.00E+00
22 TYR QB 23 THR HA 5.80 1.00E+00
22 TYR H 31 GLN QB 5.50 1.00E+00
22 TYR HA 25 GLY H 5.00 1.00E+00
# THR 23
23 THR H 24 CYS- H 2.90 1.00E+00
23 THR H 23 THR HB 2.70 1.00E+00
23 THR H 31 GLN HA 5.00 1.00E+00
23 THR H 31 GLN QB 5.50 1.00E+00
23 THR QG2 37 LYS QE 5.80 1.00E+00
23 THR QG2 37 LYS QG 5.80 1.00E+00
# CYS 24
24 CYS- H 25 GLY H 2.90 1.00E+00
24 CYS- H 23 THR HB 2.70 1.00E+00
24 CYS- H 24 CYS- HB3 3.30 1.00E+00
24 CYS- HB2 26 SER H 5.00 1.00E+00
24 CYS- HA 24 CYS- HB2 2.70 1.00E+00
24 CYS- HA 24 CYS- HB3 2.70 1.00E+00
24 CYS- HB2 36 LYS QD 4.10 1.00E+00
24 CYS- HB3 36 LYS QD 4.10 1.00E+00
# GLY 25
25 GLY H 26 SER H 2.90 1.00E+00
# SER 26
26 SER H 26 SER HB2 2.70 1.00E+00
26 SER HB2 29 HIS HE1 2.70 1.00E+00
26 SER HB3 29 HIS HE1 2.70 1.00E+00
# PRO 27
28 GLY H 27 PRO HA 2.70 1.00E+00
# GLY 28
28 GLY H 29 HIS H 2.90 1.00E+00
# HIS 29
29 HIS HA 30 TYR H 2.70 1.00E+00
29 HIS HA 29 HIS HB2 2.70 1.00E+00
29 HIS HA 29 HIS HB3 2.70 1.00E+00
29 HIS HB2 30 TYR H 2.70 1.00E+00
29 HIS HB2 34 CYSZ HA 5.00 1.00E+00
29 HIS HD2 31 GLN HA 5.00 1.00E+00
29 HIS HD2 34 CYSZ HA 3.30 1.00E+00
29 HIS HD2 34 CYSZ HB2 3.30 1.00E+00
29 HIS HE1 35 PRO HD2 3.30 1.00E+00
29 HIS HE1 35 PRO HD3 3.30 1.00E+00
# TYR 30
30 TYR HA 30 TYR HD1 2.70 1.00E+00
30 TYR HA 31 GLN H 2.70 1.00E+00
30 TYR H 33 GLN HB2 5.00 1.00E+00
30 TYR H 33 GLN HB3 5.00 1.00E+00
# GLN 31
31 GLN H 32 ALA H 3.30 1.00E+00
31 GLN HA 34 CYSZ HB2 2.70 1.00E+00
31 GLN HA 34 CYSZ H 3.30 1.00E+00
31 GLN QB 32 ALA H 3.80 1.00E+00
# ALA 32
32 ALA H 33 GLN H 2.90 1.00E+00
32 ALA QB 32 ALA H 3.30 1.00E+00
32 ALA QB 32 ALA HA 2.70 1.00E+00
32 ALA HA 37 LYS QE 5.80 1.00E+00
# GLN 33
33 GLN H 34 CYSZ H 2.90 1.00E+00
33 GLN H 33 GLN HB2 2.70 1.00E+00
# CYSZ 34
34 CYSZ H 34 CYSZ HB2 2.70 1.00E+00
34 CYSZ HA 34 CYSZ HB2 2.70 1.00E+00
34 CYSZ HA 35 PRO HD2 2.70 1.00E+00
34 CYSZ HA 35 PRO HD3 2.70 1.00E+00
34 CYSZ QB 37 LYS QG 4.30 1.00E+00
# PRO 35
35 PRO HD2 36 LYS H 2.70 1.00E+00
# LYS 36
36 LYS H 37 LYS H 2.90 1.00E+00
# LYS 37
##################################################################
##### Begin NC C-terminal zinc knuckle restraints
##################################################################
#-----------------------------------------------------------------
# ZN Ligands
#-----------------------------------------------------------------
60 CYSZ ZN 47 CYS- CB 3.50 10.00E+00
60 CYSZ ZN 50 CYS- CB 3.50 10.00E+00
60 CYSZ ZN 47 CYS- SG 2.30 10.00E+00
60 CYSZ ZN 50 CYS- SG 2.30 10.00E+00
60 CYSZ ZN 60 CYSZ SG 2.30 10.00E+00
60 CYSZ ZN 55 HIS NE2 1.95 10.00E+00
#-----------------------------------------------------------------
# ZN Geometry
#-----------------------------------------------------------------
60 CYSZ SG 47 CYS- SG 3.85 10.00E+00
60 CYSZ SG 50 CYS- SG 3.85 10.00E+00
47 CYS- SG 50 CYS- SG 3.85 10.00E+00
60 CYSZ SG 55 HIS NE2 3.85 10.00E+00
47 CYS- SG 55 HIS NE2 3.85 10.00E+00
50 CYS- SG 55 HIS NE2 3.85 10.00E+00
#-----------------------------------------------------------------
# NC Protein Hydrogen Bonds
#-----------------------------------------------------------------
#Zinc Finger
54 GLY N 45 GLU O 3.10 1.00E+00
54 GLY H 45 GLU O 2.10 1.00E+00
47 CYS- N 52 GLY O 3.00 1.00E+00
47 CYS- H 52 GLY O 2.00 1.00E+00
49 LEU H 47 CYS- SG 2.75 1.00E+00
49 LEU N 47 CYS- SG 3.85 1.00E+00
52 GLY H 50 CYS- SG 2.75 1.00E+00
52 GLY N 50 CYS- SG 3.85 1.00E+00
50 CYS- H 47 CYS- SG 2.75 1.00E+00
50 CYS- N 47 CYS- SG 3.85 1.00E+00
59 GLN N 56 ASN O 3.00 1.00E+00
59 GLN H 56 ASN O 2.00 1.00E+00
60 CYSZ N 57 ALA O 3.00 1.00E+00
60 CYSZ H 57 ALA O 2.00 1.00E+00
62 LYS H 60 CYSZ SG 2.65 1.00E+00
62 LYS N 60 CYSZ SG 3.65 1.00E+00
63 ARG H 60 CYSZ O 2.00 1.00E+00
63 ARG N 60 CYSZ O 3.00 1.00E+00
64 ASP H 61 ARG O 2.00 1.00E+00
64 ASP N 61 ARG O 3.00 1.00E+00
65 GLY H 61 ARG O 2.00 1.00E+00
65 GLY N 61 ARG O 3.00 1.00E+00
#-----------------------------------------------------------------
# NC Protien NOEs
#-----------------------------------------------------------------
# ARG 46
46 ARG HA 47 CYS- H 2.70 1.00E+00
46 ARG HA 53 MET HA 5.00 1.00E+00
46 ARG HA 54 GLY H 5.00 1.00E+00
46 ARG QG 52 GLY HA 5.50 1.00E+00
46 ARG QG 53 MET HA 5.50 1.00E+00
46 ARG QB 53 MET HA 5.00 1.00E+00
# CYS 47
47 CYS- HA 48 GLN H 2.70 1.00E+00
47 CYS- HA 47 CYS- HB2 2.70 1.00E+00
47 CYS- H 47 CYS- HB3 2.70 1.00E+00
47 CYS- HA 49 LEU H 5.00 1.00E+00
47 CYS- HA 56 ASN HA 3.30 1.00E+00
47 CYS- H 53 MET HA 5.00 1.00E+00
47 CYS- HB3 51 ASN H 5.00 1.00E+00
47 CYS- HB3 52 GLY H 2.70 1.00E+00
47 CYS- HB3 50 CYS- H 3.30 1.00E+00
47 CYS- HB2 55 HIS HD2 3.30 1.00E+00
47 CYS- HA 57 ALA H 5.00 1.00E+00
# GLN 48
48 GLN H 49 LEU H 2.90 1.00E+00
48 GLN QB 49 LEU H 5.50 1.00E+00
48 GLN QB 57 ALA QB 4.30 1.00E+00
48 GLN H 57 ALA QB 5.50 1.00E+00
48 GLN HA 51 ASN H 5.00 1.00E+00
# LEU 49
49 LEU H 50 CYS- H 2.90 1.00E+00
49 LEU H 49 LEU HB 2.70 1.00E+00
49 LEU H 57 ALA HA 5.00 1.00E+00
49 LEU H 57 ALA QB 5.50 1.00E+00
49 LEU QB 57 ALA QB 6.00 1.00E+00
49 LEU QD1 57 ALA QB 3.70 1.00E+00
49 LEU QD1 57 ALA HA 3.80 1.00E+00
49 LEU QD2 63 ARG QB 5.80 1.00E+00
49 LEU QD2 63 ARG QD 5.80 1.00E+00
# CYS 50
50 CYS- H 51 ASN H 2.90 1.00E+00
50 CYS- H 49 LEU QB 4.50 1.00E+00
50 CYS- H 50 CYS- HB3 3.30 1.00E+00
50 CYS- HB2 52 GLY H 5.00 1.00E+00
50 CYS- HA 50 CYS- HB2 2.70 1.00E+00
50 CYS- HA 50 CYS- HB3 2.70 1.00E+00
# ASN 51
51 ASN H 52 GLY H 2.90 1.00E+00
# GLY 52
52 GLY H 52 GLY HA2 3.30 1.00E+00
52 GLY HA2 55 HIS HE1 3.30 1.00E+00
52 GLY HA3 55 HIS HE1 3.30 1.00E+00
# MET 53
54 GLY H 53 MET HA 2.70 1.00E+00
# GLY 54
54 GLY H 55 HIS H 2.90 1.00E+00
# HIS 55
55 HIS HA 56 ASN H 2.70 1.00E+00
55 HIS HA 55 HIS HB2 2.70 1.00E+00
55 HIS HA 55 HIS HB3 2.70 1.00E+00
55 HIS HB2 56 ASN H 2.70 1.00E+00
55 HIS HB2 60 CYSZ HA 5.00 1.00E+00
55 HIS HB2 59 GLN HB3 3.30 1.00E+00
55 HIS HD2 55 HIS HB2 3.30 1.00E+00
55 HIS HD2 57 ALA HA 5.00 1.00E+00
55 HIS HD2 60 CYSZ HA 3.30 1.00E+00
55 HIS HD2 60 CYSZ HB2 3.30 1.00E+00
# ASN 56
56 ASN HA 57 ALA H 2.70 1.00E+00
56 ASN H 59 GLN HB2 5.00 1.00E+00
56 ASN H 59 GLN HB3 5.00 1.00E+00
# ALA 57
57 ALA H 58 LYS H 3.30 1.00E+00
57 ALA HA 60 CYSZ HB2 2.70 1.00E+00
57 ALA HA 60 CYSZ H 3.30 1.00E+00
57 ALA QB 58 LYS H 3.80 1.00E+00
# LYS 58
58 LYS H 59 GLN H 2.90 1.00E+00
58 LYS QB 58 LYS H 3.30 1.00E+00
58 LYS QB 58 LYS HA 2.70 1.00E+00
# GLN 59
59 GLN H 60 CYSZ H 2.90 1.00E+00
59 GLN H 59 GLN HB2 2.70 1.00E+00
# CYSZ 60
60 CYSZ H 60 CYSZ HB2 2.70 1.00E+00
60 CYSZ HA 60 CYSZ HB2 2.70 1.00E+00
# ARG 61
# LYS 62
# ARG 63
####################################################################
##### End NC restraints
####################################################################
####################################################################
##### Begin O3 stem
####################################################################
#-------------------Begin C4'-O4'bond for O3------------------------
### C4' to O4'
160 RCYT C4' 160 RCYT O4' 1.46 10.00E+00
161 URA C4' 161 URA O4' 1.46 10.00E+00
162 RGUA C4' 162 RGUA O4' 1.46 10.00E+00
163 RCYT C4' 163 RCYT O4' 1.46 10.00E+00
164 RCYT C4' 164 RCYT O4' 1.46 10.00E+00
165 RCYT C4' 165 RCYT O4' 1.46 10.00E+00
166 URA C4' 166 URA O4' 1.46 10.00E+00
167 RCYT C4' 167 RCYT O4' 1.46 10.00E+00
227 RGUA C4' 227 RGUA O4' 1.46 10.00E+00
228 RADE C4' 228 RADE O4' 1.46 10.00E+00
229 RGUA C4' 229 RGUA O4' 1.46 10.00E+00
230 RGUA C4' 230 RGUA O4' 1.46 10.00E+00
231 RGUA C4' 231 RGUA O4' 1.46 10.00E+00
232 RCYT C4' 232 RCYT O4' 1.46 10.00E+00
233 RADE C4' 233 RADE O4' 1.46 10.00E+00
234 RGUA C4' 234 RGUA O4' 1.46 10.00E+00
### C5' to O4'
160 RCYT C5' 160 RCYT O4' 2.42 10.00E+00
161 URA C5' 161 URA O4' 2.42 10.00E+00
162 RGUA C5' 162 RGUA O4' 2.42 10.00E+00
163 RCYT C5' 163 RCYT O4' 2.42 10.00E+00
164 RCYT C5' 164 RCYT O4' 2.42 10.00E+00
165 RCYT C5' 165 RCYT O4' 2.42 10.00E+00
166 URA C5' 166 URA O4' 2.42 10.00E+00
167 RCYT C5' 167 RCYT O4' 2.42 10.00E+00
227 RGUA C5' 227 RGUA O4' 2.42 10.00E+00
228 RADE C5' 228 RADE O4' 2.42 10.00E+00
229 RGUA C5' 229 RGUA O4' 2.42 10.00E+00
230 RGUA C5' 230 RGUA O4' 2.42 10.00E+00
231 RGUA C5' 231 RGUA O4' 2.42 10.00E+00
232 RCYT C5' 232 RCYT O4' 2.42 10.00E+00
233 RADE C5' 233 RADE O4' 2.42 10.00E+00
234 RGUA C5' 234 RGUA O4' 2.42 10.00E+00
### C5' to C3'
160 RCYT C5' 160 RCYT C3' 2.58 10.00E+00
161 URA C5' 161 URA C3' 2.58 10.00E+00
162 RGUA C5' 162 RGUA C3' 2.58 10.00E+00
163 RCYT C5' 163 RCYT C3' 2.58 10.00E+00
164 RCYT C5' 164 RCYT C3' 2.58 10.00E+00
165 RCYT C5' 165 RCYT C3' 2.58 10.00E+00
166 URA C5' 166 URA C3' 2.58 10.00E+00
167 RCYT C5' 167 RCYT C3' 2.58 10.00E+00
227 RGUA C5' 227 RGUA C3' 2.58 10.00E+00
228 RADE C5' 228 RADE C3' 2.58 10.00E+00
229 RGUA C5' 229 RGUA C3' 2.58 10.00E+00
230 RGUA C5' 230 RGUA C3' 2.58 10.00E+00
231 RGUA C5' 231 RGUA C3' 2.58 10.00E+00
232 RCYT C5' 232 RCYT C3' 2.58 10.00E+00
233 RADE C5' 233 RADE C3' 2.58 10.00E+00
234 RGUA C5' 234 RGUA C3' 2.58 10.00E+00
#-------------------End C4'-O4' bond for O3-------------------------
#----------------------Begin H-bonds for O3-------------------------
#C160-G234
160 RCYT N3 234 RGUA H1 1.89 1.00E+00
160 RCYT N3 234 RGUA N1 3.00 1.00E+00
160 RCYT O2 234 RGUA H21 1.89 1.00E+00
160 RCYT O2 234 RGUA N2 3.00 1.00E+00
160 RCYT H41 234 RGUA O6 1.89 1.00E+00
160 RCYT N4 234 RGUA O6 3.00 1.00E+00
#U161-A233
161 URA H3 233 RADE N1 1.89 1.00E+00
161 URA N3 233 RADE N1 3.00 1.00E+00
161 URA O4 233 RADE H61 1.89 1.00E+00
161 URA O4 233 RADE N6 3.00 1.00E+00
#G162-C232
162 RGUA H1 232 RCYT N3 1.89 1.00E+00
162 RGUA N1 232 RCYT N3 3.00 1.00E+00
162 RGUA H21 232 RCYT O2 1.89 1.00E+00
162 RGUA N2 232 RCYT O2 3.00 1.00E+00
162 RGUA O6 232 RCYT H41 1.89 1.00E+00
162 RGUA O6 232 RCYT N4 3.00 1.00E+00
#C163-G231
163 RCYT N3 231 RGUA H1 1.89 1.00E+00
163 RCYT N3 231 RGUA N1 3.00 1.00E+00
163 RCYT O2 231 RGUA H21 1.89 1.00E+00
163 RCYT O2 231 RGUA N2 3.00 1.00E+00
163 RCYT H41 231 RGUA O6 1.89 1.00E+00
163 RCYT N4 231 RGUA O6 3.00 1.00E+00
#C164-G230
164 RCYT N3 230 RGUA H1 1.89 1.00E+00
164 RCYT N3 230 RGUA N1 3.00 1.00E+00
164 RCYT O2 230 RGUA H21 1.89 1.00E+00
164 RCYT O2 230 RGUA N2 3.00 1.00E+00
164 RCYT H41 230 RGUA O6 1.89 1.00E+00
164 RCYT N4 230 RGUA O6 3.00 1.00E+00
#C165-G229
165 RCYT N3 229 RGUA H1 1.89 1.00E+00
165 RCYT N3 229 RGUA N1 3.00 1.00E+00
165 RCYT O2 229 RGUA H21 1.89 1.00E+00
165 RCYT O2 229 RGUA N2 3.00 1.00E+00
165 RCYT H41 229 RGUA O6 1.89 1.00E+00
165 RCYT N4 229 RGUA O6 3.00 1.00E+00
#U166-A228
166 URA H3 228 RADE N1 1.89 1.00E+00
166 URA N3 228 RADE N1 3.00 1.00E+00
166 URA O4 228 RADE H61 1.89 1.00E+00
166 URA O4 228 RADE N6 3.00 1.00E+00
#C167-G227
167 RCYT N3 227 RGUA H1 1.89 1.00E+00
167 RCYT N3 227 RGUA N1 3.00 1.00E+00
167 RCYT O2 227 RGUA H21 1.89 1.00E+00
167 RCYT O2 227 RGUA N2 3.00 1.00E+00
167 RCYT H41 227 RGUA O6 1.89 1.00E+00
167 RCYT N4 227 RGUA O6 3.00 1.00E+00
#-------------------End H-bonds for O3------------------------------
#---------------Begin intraresidue and interresidue NOEs for O3-----
#C160
160 RCYT H6 160 RCYT H2' 4.00 1.00E+00
160 RCYT H6 160 RCYT H3' 3.00 1.00E+00
160 RCYT H3' 160 RCYT H5" 3.30 1.00E+00
160 RCYT H4' 160 RCYT H5' 2.70 1.00E+00
160 RCYT H4' 160 RCYT H5" 2.70 1.00E+00
160 RCYT H2' 161 URA H6 2.70 1.00E+00
160 RCYT H3' 161 URA H6 3.30 1.00E+00
#U161
161 URA H6 161 URA H2' 4.00 1.00E+00
161 URA H6 161 URA H3' 3.00 1.00E+00
161 URA H3' 161 URA H5" 3.30 1.00E+00
161 URA H4' 161 URA H5' 2.70 1.00E+00
161 URA H4' 161 URA H5" 2.70 1.00E+00
161 URA H2' 162 RGUA H8 2.70 1.00E+00
161 URA H3' 162 RGUA H8 3.30 1.00E+00
#G162
162 RGUA H8 162 RGUA H2' 4.00 1.00E+00
162 RGUA H8 162 RGUA H3' 3.00 1.00E+00
162 RGUA H3' 162 RGUA H5" 3.30 1.00E+00
162 RGUA H4' 162 RGUA H5' 2.70 1.00E+00
162 RGUA H4' 162 RGUA H5" 2.70 1.00E+00
162 RGUA H8 163 RCYT H5 5.00 1.00E+00
162 RGUA H2' 163 RCYT H6 2.70 1.00E+00
162 RGUA H3' 163 RCYT H6 3.30 1.00E+00
#C163
163 RCYT H6 163 RCYT H2' 4.00 1.00E+00
163 RCYT H6 163 RCYT H3' 3.00 1.00E+00
163 RCYT H3' 163 RCYT H5" 3.30 1.00E+00
163 RCYT H4' 163 RCYT H5' 2.70 1.00E+00
163 RCYT H4' 163 RCYT H5" 2.70 1.00E+00
163 RCYT H6 164 RCYT H5 5.00 1.00E+00
163 RCYT H2' 164 RCYT H6 2.70 1.00E+00
163 RCYT H3' 164 RCYT H6 3.30 1.00E+00
#C164
164 RCYT H6 164 RCYT H2' 4.00 1.00E+00
164 RCYT H6 164 RCYT H3' 3.00 1.00E+00
164 RCYT H3' 164 RCYT H5" 3.30 1.00E+00
164 RCYT H4' 164 RCYT H5' 2.70 1.00E+00
164 RCYT H4' 164 RCYT H5" 2.70 1.00E+00
164 RCYT H6 165 RCYT H5 5.00 1.00E+00
164 RCYT H2' 165 RCYT H6 2.70 1.00E+00
164 RCYT H3' 165 RCYT H6 3.30 1.00E+00
#C165
165 RCYT H6 165 RCYT H2' 4.00 1.00E+00
165 RCYT H6 165 RCYT H3' 3.00 1.00E+00
165 RCYT H3' 165 RCYT H5" 3.30 1.00E+00
165 RCYT H4' 165 RCYT H5' 2.70 1.00E+00
165 RCYT H4' 165 RCYT H5" 2.70 1.00E+00
165 RCYT H6 166 URA H5 5.00 1.00E+00
165 RCYT H2' 166 URA H6 2.70 1.00E+00
165 RCYT H3' 166 URA H6 3.30 1.00E+00
#U166
166 URA H6 166 URA H2' 4.00 1.00E+00
166 URA H6 166 URA H3' 3.00 1.00E+00
166 URA H3' 166 URA H5" 3.30 1.00E+00
166 URA H4' 166 URA H5' 2.70 1.00E+00
166 URA H4' 166 URA H5" 2.70 1.00E+00
166 URA H2' 167 RCYT H6 2.70 1.00E+00
166 URA H3' 167 RCYT H6 3.30 1.00E+00
#C167
167 RCYT H6 167 RCYT H2' 4.00 1.00E+00
167 RCYT H6 167 RCYT H3' 3.00 1.00E+00
167 RCYT H3' 167 RCYT H5" 3.30 1.00E+00
167 RCYT H4' 167 RCYT H5' 2.70 1.00E+00
167 RCYT H4' 167 RCYT H5" 2.70 1.00E+00
#G227
227 RGUA H8 227 RGUA H2' 4.00 1.00E+00
227 RGUA H8 227 RGUA H3' 3.00 1.00E+00
227 RGUA H3' 227 RGUA H5" 3.30 1.00E+00
227 RGUA H4' 227 RGUA H5' 2.70 1.00E+00
227 RGUA H4' 227 RGUA H5" 2.70 1.00E+00
227 RGUA H2' 228 RADE H8 2.70 1.00E+00
227 RGUA H3' 228 RADE H8 3.30 1.00E+00
#A228
228 RADE H8 228 RADE H2' 4.00 1.00E+00
228 RADE H8 228 RADE H3' 3.00 1.00E+00
228 RADE H3' 228 RADE H5" 3.30 1.00E+00
228 RADE H4' 228 RADE H5' 2.70 1.00E+00
228 RADE H4' 228 RADE H5" 2.70 1.00E+00
228 RADE H2 229 RGUA H1' 5.00 1.00E+00
228 RADE H2 167 RCYT H1' 5.00 1.00E+00
228 RADE H2' 229 RGUA H8 2.70 1.00E+00
228 RADE H3' 229 RGUA H8 3.30 1.00E+00
#G229
229 RGUA H8 229 RGUA H2' 4.00 1.00E+00
229 RGUA H8 229 RGUA H3' 3.00 1.00E+00
229 RGUA H3' 229 RGUA H5" 3.30 1.00E+00
229 RGUA H4' 229 RGUA H5' 2.70 1.00E+00
229 RGUA H4' 229 RGUA H5" 2.70 1.00E+00
#229 RGUA H8 230 RGUA H8 5.00 1.00E+00
229 RGUA H2' 230 RGUA H8 2.70 1.00E+00
229 RGUA H3' 230 RGUA H8 3.30 1.00E+00
#G230
230 RGUA H8 230 RGUA H2' 4.00 1.00E+00
230 RGUA H8 230 RGUA H3' 3.00 1.00E+00
230 RGUA H3' 230 RGUA H5" 3.30 1.00E+00
230 RGUA H4' 230 RGUA H5' 2.70 1.00E+00
230 RGUA H4' 230 RGUA H5" 2.70 1.00E+00
#230 RGUA H8 231 RGUA H8 5.00 1.00E+00
230 RGUA H2' 231 RGUA H8 2.70 1.00E+00
230 RGUA H3' 231 RGUA H8 3.30 1.00E+00
#G231
231 RGUA H8 231 RGUA H2' 4.00 1.00E+00
231 RGUA H8 231 RGUA H3' 3.00 1.00E+00
231 RGUA H3' 231 RGUA H5" 3.30 1.00E+00
231 RGUA H4' 231 RGUA H5' 2.70 1.00E+00
231 RGUA H4' 231 RGUA H5" 2.70 1.00E+00
231 RGUA H8 232 RCYT H5 5.00 1.00E+00
231 RGUA H2' 232 RCYT H6 2.70 1.00E+00
231 RGUA H3' 232 RCYT H6 3.30 1.00E+00
#C232
232 RCYT H6 232 RCYT H2' 4.00 1.00E+00
232 RCYT H6 232 RCYT H3' 3.00 1.00E+00
232 RCYT H3' 232 RCYT H5" 3.30 1.00E+00
232 RCYT H4' 232 RCYT H5' 2.70 1.00E+00
232 RCYT H4' 232 RCYT H5" 2.70 1.00E+00
232 RCYT H2' 233 RADE H8 2.70 1.00E+00
232 RCYT H3' 233 RADE H8 3.30 1.00E+00
#A233
233 RADE H8 233 RADE H2' 4.00 1.00E+00
233 RADE H8 233 RADE H3' 3.00 1.00E+00
233 RADE H3' 233 RADE H5" 3.30 1.00E+00
233 RADE H4' 233 RADE H5' 2.70 1.00E+00
233 RADE H4' 233 RADE H5" 2.70 1.00E+00
233 RADE H2' 234 RGUA H8 2.70 1.00E+00
233 RADE H3' 234 RGUA H8 3.30 1.00E+00
#G234
234 RGUA H8 234 RGUA H2' 4.00 1.00E+00
234 RGUA H8 234 RGUA H3' 3.00 1.00E+00
234 RGUA H3' 234 RGUA H5" 3.30 1.00E+00
234 RGUA H4' 234 RGUA H5' 2.70 1.00E+00
234 RGUA H4' 234 RGUA H5" 2.70 1.00E+00#
#--------------End intraresidue and interresidue NOEs for O3--------
#--------------Begin phosphate limit of approach for O3 ------------
160 RCYT P 227 RGUA P 13.0 1.00E+00
160 RCYT P 228 RADE P 10.5 1.00E+00
160 RCYT P 229 RGUA P 10.5 1.00E+00
160 RCYT P 230 RGUA P 13.0 1.00E+00
161 URA P 227 RGUA P 10.5 1.00E+00
161 URA P 228 RADE P 10.5 1.00E+00
161 URA P 229 RGUA P 13.0 1.00E+00
162 RGUA P 227 RGUA P 10.5 1.00E+00
162 RGUA P 228 RADE P 13.0 1.00E+00
163 RCYT P 227 RGUA P 13.0 1.00E+00
#--------------End phosphate limit of approach for O3 --------------
####################################################################
#### End O3 stem
####################################################################
####################################################################
#### Begin linker-1 and SL-A
####################################################################
#---------------Begin C4'-O4'bond for linker-1 and SL-A-------------
# C4'-O4' bond is not in the DYANA residue library -this is a cov. bond
#linker-1
168 RADE C4' 168 RADE O4' 1.46 10.00E+00
169 URA C4' 169 URA O4' 1.46 10.00E+00
170 RCYT C4' 170 RCYT O4' 1.46 10.00E+00
#SL-A
171 RCYT C4' 171 RCYT O4' 1.46 10.00E+00
172 RGUA C4' 172 RGUA O4' 1.46 10.00E+00
173 URA C4' 173 URA O4' 1.46 10.00E+00
174 RCYT C4' 174 RCYT O4' 1.46 10.00E+00
175 URA C4' 175 URA O4' 1.46 10.00E+00
176 RCYT C4' 176 RCYT O4' 1.46 10.00E+00
177 RGUA C4' 177 RGUA O4' 1.46 10.00E+00
178 RCYT C4' 178 RCYT O4' 1.46 10.00E+00
179 URA C4' 179 URA O4' 1.46 10.00E+00
180 URA C4' 180 URA O4' 1.46 10.00E+00
181 RADE C4' 181 RADE O4' 1.46 10.00E+00
182 URA C4' 182 URA O4' 1.46 10.00E+00
183 URA C4' 183 URA O4' 1.46 10.00E+00
184 RCYT C4' 184 RCYT O4' 1.46 10.00E+00
185 RGUA C4' 185 RGUA O4' 1.46 10.00E+00
186 RGUA C4' 186 RGUA O4' 1.46 10.00E+00
187 RGUA C4' 187 RGUA O4' 1.46 10.00E+00
188 RGUA C4' 188 RGUA O4' 1.46 10.00E+00
189 RADE C4' 189 RADE O4' 1.46 10.00E+00
190 RGUA C4' 190 RGUA O4' 1.46 10.00E+00
191 RCYT C4' 191 RCYT O4' 1.46 10.00E+00
192 RGUA C4' 192 RGUA O4' 1.46 10.00E+00
193 RGUA C4' 193 RGUA O4' 1.46 10.00E+00
194 RADE C4' 194 RADE O4' 1.46 10.00E+00
195 RCYT C4' 195 RCYT O4' 1.46 10.00E+00
196 RGUA C4' 196 RGUA O4' 1.46 10.00E+00
### C5' to O4'
#linker-1
168 RADE C5' 168 RADE O4' 2.42 10.00E+00
169 URA C5' 169 URA O4' 2.42 10.00E+00
170 RCYT C5' 170 RCYT O4' 2.42 10.00E+00
#SL-A
171 RCYT C5' 171 RCYT O4' 2.42 10.00E+00
172 RGUA C5' 172 RGUA O4' 2.42 10.00E+00
173 URA C5' 173 URA O4' 2.42 10.00E+00
174 RCYT C5' 174 RCYT O4' 2.42 10.00E+00
175 URA C5' 175 URA O4' 2.42 10.00E+00
176 RCYT C5' 176 RCYT O4' 2.42 10.00E+00
177 RGUA C5' 177 RGUA O4' 2.42 10.00E+00
178 RCYT C5' 178 RCYT O4' 2.42 10.00E+00
179 URA C5' 179 URA O4' 2.42 10.00E+00
180 URA C5' 180 URA O4' 2.42 10.00E+00
181 RADE C5' 181 RADE O4' 2.42 10.00E+00
182 URA C5' 182 URA O4' 2.42 10.00E+00
183 URA C5' 183 URA O4' 2.42 10.00E+00
184 RCYT C5' 184 RCYT O4' 2.42 10.00E+00
185 RGUA C5' 185 RGUA O4' 2.42 10.00E+00
186 RGUA C5' 186 RGUA O4' 2.42 10.00E+00
187 RGUA C5' 187 RGUA O4' 2.42 10.00E+00
188 RGUA C5' 188 RGUA O4' 2.42 10.00E+00
189 RADE C5' 189 RADE O4' 2.42 10.00E+00
190 RGUA C5' 190 RGUA O4' 2.42 10.00E+00
191 RCYT C5' 191 RCYT O4' 2.42 10.00E+00
192 RGUA C5' 192 RGUA O4' 2.42 10.00E+00
193 RGUA C5' 193 RGUA O4' 2.42 10.00E+00
194 RADE C5' 194 RADE O4' 2.42 10.00E+00
195 RCYT C5' 195 RCYT O4' 2.42 10.00E+00
196 RGUA C5' 196 RGUA O4' 2.42 10.00E+00
### C5' to C3'
#linker-1
168 RADE C5' 168 RADE C3' 2.58 10.00E+00
169 URA C5' 169 URA C3' 2.58 10.00E+00
170 RCYT C5' 170 RCYT C3' 2.58 10.00E+00
#SL-A
171 RCYT C5' 171 RCYT C3' 2.58 10.00E+00
172 RGUA C5' 172 RGUA C3' 2.58 10.00E+00
173 URA C5' 173 URA C3' 2.58 10.00E+00
174 RCYT C5' 174 RCYT C3' 2.58 10.00E+00
175 URA C5' 175 URA C3' 2.58 10.00E+00
176 RCYT C5' 176 RCYT C3' 2.58 10.00E+00
177 RGUA C5' 177 RGUA C3' 2.58 10.00E+00
178 RCYT C5' 178 RCYT C3' 2.58 10.00E+00
179 URA C5' 179 URA C3' 2.58 10.00E+00
180 URA C5' 180 URA C3' 2.58 10.00E+00
181 RADE C5' 181 RADE C3' 2.58 10.00E+00
182 URA C5' 182 URA C3' 2.58 10.00E+00
183 URA C5' 183 URA C3' 2.58 10.00E+00
184 RCYT C5' 184 RCYT C3' 2.58 10.00E+00
185 RGUA C5' 185 RGUA C3' 2.58 10.00E+00
186 RGUA C5' 186 RGUA C3' 2.58 10.00E+00
187 RGUA C5' 187 RGUA C3' 2.58 10.00E+00
188 RGUA C5' 188 RGUA C3' 2.58 10.00E+00
189 RADE C5' 189 RADE C3' 2.58 10.00E+00
190 RGUA C5' 190 RGUA C3' 2.58 10.00E+00
191 RCYT C5' 191 RCYT C3' 2.58 10.00E+00
192 RGUA C5' 192 RGUA C3' 2.58 10.00E+00
193 RGUA C5' 193 RGUA C3' 2.58 10.00E+00
194 RADE C5' 194 RADE C3' 2.58 10.00E+00
195 RCYT C5' 195 RCYT C3' 2.58 10.00E+00
196 RGUA C5' 196 RGUA C3' 2.58 10.00E+00
#---------------End C4'-O4' bond for linker-1 and SL-A--------------
#------------------Begin SL-A H-bonds-------------------------------
#C171-G196
171 RCYT N3 196 RGUA H1 1.89 1.00E+00
171 RCYT N3 196 RGUA N1 3.00 1.00E+00
171 RCYT O2 196 RGUA H21 1.89 1.00E+00
171 RCYT O2 196 RGUA N2 3.00 1.00E+00
171 RCYT H41 196 RGUA O6 1.89 1.00E+00
171 RCYT N4 196 RGUA O6 3.00 1.00E+00
#G172-C195
172 RGUA H1 195 RCYT N3 1.89 1.00E+00
172 RGUA N1 195 RCYT N3 3.00 1.00E+00
172 RGUA H21 195 RCYT O2 1.89 1.00E+00
172 RGUA N2 195 RCYT O2 3.00 1.00E+00
172 RGUA O6 195 RCYT H41 1.89 1.00E+00
172 RGUA O6 195 RCYT N4 3.00 1.00E+00
#U173-A194
173 URA H3 194 RADE N1 1.89 1.00E+00
173 URA N3 194 RADE N1 3.00 1.00E+00
173 URA O4 194 RADE H61 1.89 1.00E+00
173 URA O4 194 RADE N6 3.00 1.00E+00
#C174-G193
174 RCYT N3 193 RGUA H1 1.89 1.00E+00
174 RCYT N3 193 RGUA N1 3.00 1.00E+00
174 RCYT O2 193 RGUA H21 1.89 1.00E+00
174 RCYT O2 193 RGUA N2 3.00 1.00E+00
174 RCYT H41 193 RGUA O6 1.89 1.00E+00
174 RCYT N4 193 RGUA O6 3.00 1.00E+00
#C176-G192
176 RCYT N3 192 RGUA H1 1.89 1.00E+00
176 RCYT N3 192 RGUA N1 3.00 1.00E+00
176 RCYT O2 192 RGUA H21 1.89 1.00E+00
176 RCYT O2 192 RGUA N2 3.00 1.00E+00
176 RCYT H41 192 RGUA O6 1.89 1.00E+00
176 RCYT N4 192 RGUA O6 3.00 1.00E+00
#G177-C191
177 RGUA H1 191 RCYT N3 1.89 1.00E+00
177 RGUA N1 191 RCYT N3 3.00 1.00E+00
177 RGUA H21 191 RCYT O2 1.89 1.00E+00
177 RGUA N2 191 RCYT O2 3.00 1.00E+00
177 RGUA O6 191 RCYT H41 1.89 1.00E+00
177 RGUA O6 191 RCYT N4 3.00 1.00E+00
#C178-G190
178 RCYT N3 190 RGUA H1 1.89 1.00E+00
178 RCYT N3 190 RGUA N1 3.00 1.00E+00
178 RCYT O2 190 RGUA H21 1.89 1.00E+00
178 RCYT O2 190 RGUA N2 3.00 1.00E+00
178 RCYT H41 190 RGUA O6 1.89 1.00E+00
178 RCYT N4 190 RGUA O6 3.00 1.00E+00
#U179-A189
179 URA H3 189 RADE N1 1.89 1.00E+00
179 URA N3 189 RADE N1 3.00 1.00E+00
179 URA O4 189 RADE H61 1.89 1.00E+00
179 URA O4 189 RADE N6 3.00 1.00E+00
#U180-G188
180 URA H3 188 RGUA O6 1.89 1.00E+00
180 URA N3 188 RGUA O6 3.00 1.00E+00
180 URA O2 188 RGUA H1 1.89 1.00E+00
180 URA O2 188 RGUA N1 3.00 1.00E+00
#A181-G187
181 RADE N1 187 RGUA H1 1.89 1.00E+00
181 RADE N1 187 RGUA N1 3.00 1.00E+00
181 RADE H61 187 RGUA O6 1.89 1.00E+00
181 RADE N6 187 RGUA O6 3.00 1.00E+00
#-------------------End SL-A H-bonds--------------------------------
#-----Begin liker-1 and SL-A intraresidue and interresidue NOEs-----
#### Linker-1
# RADE 168
168 RADE H8 168 RADE H2' 3.30 1.00E+00
168 RADE H8 168 RADE H3' 5.00 1.00E+00
168 RADE H1' 170 RCYT H1' 5.00 1.00E+00 #Unusual
# URA 169
169 URA H6 169 URA H2' 4.00 1.00E+00
169 URA H6 169 URA H3' 3.00 1.00E+00
# RCYT 170
170 RCYT H6 170 RCYT H2' 4.00 1.00E+00
170 RCYT H6 170 RCYT H3' 3.00 1.00E+00
170 RCYT H3' 170 RCYT H5" 3.30 1.00E+00
170 RCYT H4' 170 RCYT H5' 2.70 1.00E+00
170 RCYT H4' 170 RCYT H5" 2.70 1.00E+00
170 RCYT H6 171 RCYT H6 5.00 1.00E+00
170 RCYT H5 171 RCYT H5 5.00 1.00E+00
170 RCYT H2' 171 RCYT H6 2.70 1.00E+00
170 RCYT H3' 171 RCYT H6 3.30 1.00E+00
#### SL-A
#C171
171 RCYT H6 171 RCYT H2' 4.00 1.00E+00
171 RCYT H6 171 RCYT H3' 3.00 1.00E+00
171 RCYT H2' 172 RGUA H8 2.70 1.00E+00
171 RCYT H3' 172 RGUA H8 3.30 1.00E+00
#G172
172 RGUA H8 172 RGUA H2' 4.00 1.00E+00
172 RGUA H8 172 RGUA H3' 3.00 1.00E+00
172 RGUA H3' 172 RGUA H5" 3.30 1.00E+00
172 RGUA H4' 172 RGUA H5' 2.70 1.00E+00
172 RGUA H4' 172 RGUA H5" 2.70 1.00E+00
172 RGUA H8 173 URA H5 5.00 1.00E+00
172 RGUA H2' 173 URA H6 2.70 1.00E+00
172 RGUA H3' 173 URA H6 3.30 1.00E+00
#U173
173 URA H6 173 URA H2' 4.00 1.00E+00
173 URA H6 173 URA H3' 3.00 1.00E+00
173 URA H3' 173 URA H5" 3.30 1.00E+00
173 URA H4' 173 URA H5' 2.70 1.00E+00
173 URA H4' 173 URA H5" 2.70 1.00E+00
173 URA H2' 174 RCYT H6 2.70 1.00E+00
173 URA H3' 174 RCYT H6 3.30 1.00E+00
#C174
174 RCYT H6 174 RCYT H2' 4.00 1.00E+00
174 RCYT H6 174 RCYT H3' 3.00 1.00E+00
174 RCYT H3' 174 RCYT H5" 3.30 1.00E+00
174 RCYT H4' 174 RCYT H5' 2.70 1.00E+00
174 RCYT H4' 174 RCYT H5" 2.70 1.00E+00
174 RCYT H2' 176 RCYT H6 2.70 1.00E+00
#U175
175 URA H6 175 URA H2' 4.00 1.00E+00
175 URA H6 175 URA H3' 3.00 1.00E+00
175 URA H6 175 URA H5' 5.00 1.00E+00
175 URA H6 175 URA H5" 5.00 1.00E+00
#C176
176 RCYT H6 176 RCYT H2' 4.00 1.00E+00
176 RCYT H6 176 RCYT H3' 3.00 1.00E+00
176 RCYT H2' 177 RGUA H8 2.70 1.00E+00
176 RCYT H3' 177 RGUA H8 3.30 1.00E+00
#G177
177 RGUA H8 177 RGUA H2' 4.00 1.00E+00
177 RGUA H8 177 RGUA H3' 3.00 1.00E+00
177 RGUA H3' 177 RGUA H5" 3.30 1.00E+00
177 RGUA H4' 177 RGUA H5' 2.70 1.00E+00
177 RGUA H4' 177 RGUA H5" 2.70 1.00E+00
177 RGUA H8 178 RCYT H5 5.00 1.00E+00
177 RGUA H2' 178 RCYT H6 2.70 1.00E+00
177 RGUA H3' 178 RCYT H6 3.30 1.00E+00
#C178
178 RCYT H6 178 RCYT H2' 4.00 1.00E+00
178 RCYT H6 178 RCYT H3' 3.00 1.00E+00
178 RCYT H3' 178 RCYT H5" 3.30 1.00E+00
178 RCYT H4' 178 RCYT H5' 2.70 1.00E+00
178 RCYT H4' 178 RCYT H5" 2.70 1.00E+00
178 RCYT H6 179 URA H5 5.00 1.00E+00
178 RCYT H2' 179 URA H6 2.70 1.00E+00
178 RCYT H3' 179 URA H6 3.30 1.00E+00
#U179
179 URA H6 179 URA H2' 4.00 1.00E+00
179 URA H6 179 URA H3' 3.00 1.00E+00
179 URA H3' 179 URA H5" 3.30 1.00E+00
179 URA H4' 179 URA H5' 2.70 1.00E+00
179 URA H4' 179 URA H5" 2.70 1.00E+00
179 URA H6 180 URA H5 5.00 1.00E+00
179 URA H2' 180 URA H6 2.70 1.00E+00
179 URA H3' 180 URA H6 3.30 1.00E+00
#U180
180 URA H6 180 URA H2' 4.00 1.00E+00
180 URA H6 180 URA H3' 3.00 1.00E+00
180 URA H3' 180 URA H5" 3.30 1.00E+00
180 URA H4' 180 URA H5' 2.70 1.00E+00
180 URA H4' 180 URA H5" 2.70 1.00E+00
180 URA H2' 181 RADE H8 2.70 1.00E+00
180 URA H3' 181 RADE H8 3.30 1.00E+00
#A181
181 RADE H8 181 RADE H2' 4.00 1.00E+00
181 RADE H8 181 RADE H3' 3.00 1.00E+00
181 RADE H3' 181 RADE H5" 3.30 1.00E+00
181 RADE H4' 181 RADE H5' 2.70 1.00E+00
181 RADE H4' 181 RADE H5" 2.70 1.00E+00
181 RADE H2 188 RGUA H1' 5.00 1.00E+00
#U182
#U183
#C184
###It has very upfield-shifted H5', H5" @ 3.935,4.012 ppm
#G185
#G186
#G187
187 RGUA H8 187 RGUA H2' 4.00 1.00E+00
187 RGUA H8 187 RGUA H3' 3.00 1.00E+00
187 RGUA H2' 188 RGUA H8 2.70 1.00E+00
187 RGUA H3' 188 RGUA H8 3.30 1.00E+00
#G188
188 RGUA H8 188 RGUA H2' 4.00 1.00E+00
188 RGUA H8 188 RGUA H3' 3.00 1.00E+00
188 RGUA H3' 188 RGUA H5" 3.30 1.00E+00
188 RGUA H4' 188 RGUA H5' 2.70 1.00E+00
188 RGUA H4' 188 RGUA H5" 2.70 1.00E+00
188 RGUA H2' 189 RADE H8 2.70 1.00E+00
188 RGUA H3' 189 RADE H8 3.30 1.00E+00
#A189
189 RADE H8 189 RADE H2' 4.00 1.00E+00
189 RADE H8 189 RADE H3' 3.00 1.00E+00
189 RADE H3' 189 RADE H5" 3.30 1.00E+00
189 RADE H4' 189 RADE H5' 2.70 1.00E+00
189 RADE H4' 189 RADE H5" 2.70 1.00E+00
189 RADE H2' 190 RGUA H8 5.00 1.00E+00
189 RADE H3' 190 RGUA H8 3.30 1.00E+00
189 RADE H2 190 RGUA H1' 5.00 1.00E+00
189 RADE H2 180 URA H1' 5.00 1.00E+00
#G190
190 RGUA H8 190 RGUA H2' 4.00 1.00E+00
190 RGUA H8 190 RGUA H3' 3.00 1.00E+00
190 RGUA H3' 190 RGUA H5" 3.30 1.00E+00
190 RGUA H4' 190 RGUA H5' 2.70 1.00E+00
190 RGUA H4' 190 RGUA H5" 2.70 1.00E+00
190 RGUA H8 191 RCYT H5 5.00 1.00E+00
190 RGUA H2' 191 RCYT H6 2.70 1.00E+00
190 RGUA H3' 191 RCYT H6 3.30 1.00E+00
#C191
191 RCYT H6 191 RCYT H2' 4.00 1.00E+00
191 RCYT H6 191 RCYT H3' 3.00 1.00E+00
191 RCYT H3' 191 RCYT H5" 3.30 1.00E+00
191 RCYT H4' 191 RCYT H5' 2.70 1.00E+00
191 RCYT H4' 191 RCYT H5" 2.70 1.00E+00
191 RCYT H2' 192 RGUA H8 2.70 1.00E+00
191 RCYT H3' 192 RGUA H8 3.30 1.00E+00
#G192
192 RGUA H8 192 RGUA H2' 4.00 1.00E+00
192 RGUA H8 192 RGUA H3' 3.00 1.00E+00
192 RGUA H3' 192 RGUA H5" 3.30 1.00E+00
192 RGUA H4' 192 RGUA H5' 2.70 1.00E+00
192 RGUA H4' 192 RGUA H5" 2.70 1.00E+00
192 RGUA H2' 193 RGUA H8 2.70 1.00E+00
192 RGUA H3' 193 RGUA H8 3.30 1.00E+00
#G193
193 RGUA H8 193 RGUA H2' 4.00 1.00E+00
193 RGUA H8 193 RGUA H3' 3.00 1.00E+00
193 RGUA H3' 193 RGUA H5" 3.30 1.00E+00
193 RGUA H4' 193 RGUA H5' 2.70 1.00E+00
193 RGUA H4' 193 RGUA H5" 2.70 1.00E+00
193 RGUA H2' 194 RADE H8 2.70 1.00E+00
193 RGUA H3' 194 RADE H8 3.30 1.00E+00
#A194
194 RADE H8 194 RADE H2' 4.00 1.00E+00
194 RADE H8 194 RADE H3' 3.00 1.00E+00
194 RADE H3' 194 RADE H5" 3.30 1.00E+00
194 RADE H4' 194 RADE H5' 2.70 1.00E+00
194 RADE H4' 194 RADE H5" 2.70 1.00E+00
194 RADE H8 195 RCYT H5 5.00 1.00E+00
194 RADE H2 195 RCYT H1' 5.00 1.00E+00
194 RADE H2 174 RCYT H1' 5.00 1.00E+00
194 RADE H2' 195 RCYT H6 2.70 1.00E+00
194 RADE H3' 195 RCYT H6 3.30 1.00E+00
#C195
195 RCYT H6 195 RCYT H2' 4.00 1.00E+00
195 RCYT H6 195 RCYT H3' 3.00 1.00E+00
195 RCYT H3' 195 RCYT H5" 3.30 1.00E+00
195 RCYT H4' 195 RCYT H5' 2.70 1.00E+00
195 RCYT H4' 195 RCYT H5" 2.70 1.00E+00
195 RCYT H2' 196 RGUA H8 2.70 1.00E+00
195 RCYT H3' 196 RGUA H8 3.30 1.00E+00
#G196
196 RGUA H8 196 RGUA H2' 4.00 1.00E+00
196 RGUA H8 196 RGUA H3' 3.00 1.00E+00
196 RGUA H3' 196 RGUA H5" 3.30 1.00E+00
196 RGUA H4' 196 RGUA H5' 2.70 1.00E+00
196 RGUA H4' 196 RGUA H5" 2.70 1.00E+00
#-------End linker-1 and SL-A intraresidue and interresidue NOEs---
#--------------Begin SL-A phosphate limit of approach--------------
171 RCYT P 189 RADE P 13.0 1.00E+00
171 RCYT P 190 RGUA P 10.5 1.00E+00
171 RCYT P 191 RCYT P 10.5 1.00E+00
171 RCYT P 192 RGUA P 13.0 1.00E+00
172 RGUA P 188 RGUA P 13.0 1.00E+00
172 RGUA P 189 RADE P 10.5 1.00E+00
172 RGUA P 190 RGUA P 10.5 1.00E+00
172 RGUA P 191 RCYT P 13.0 1.00E+00
173 URA P 187 RGUA P 13.0 1.00E+00
173 URA P 188 RGUA P 10.5 1.00E+00
173 URA P 189 RADE P 10.5 1.00E+00
173 URA P 190 RGUA P 13.0 1.00E+00
174 RCYT P 187 RGUA P 10.5 1.00E+00
174 RCYT P 188 RGUA P 10.5 1.00E+00
174 RCYT P 189 RADE P 13.0 1.00E+00
176 RCYT P 187 RGUA P 10.5 1.00E+00
176 RCYT P 188 RGUA P 13.0 1.00E+00
177 RGUA P 187 RGUA P 13.0 1.00E+00
#----------------End SL-A phosphate limit of approach--------------
####################################################################
#### End linker-1 and SL-A
####################################################################
####################################################################
#### Begin intermolecular interactions
####################################################################
#-------------------------------------------------------------------
# Intermolecular Hydrogen Bonds (H-bonds)
#-------------------------------------------------------------------
197 RADE H62 59 GLN O 2.00 1.00E+00
197 RADE N6 59 GLN O 3.00 1.00E+00
197 RADE N7 61 ARG H 2.00 1.00E+00
197 RADE N7 61 ARG N 3.00 1.00E+00
#197 RADE OP1 61 ARG NE 3.00 1.00E+00
#196 RGUA OP2 62 LYS HZ1 2.00 1.00E+00 #potential
#168 RADE OP1 58 LYS HZ1 2.00 1.00E+00
#168 RADE OP1 58 LYS NZ 3.00 1.00E+00
###170 RCYT N3 63 ARG HH22 2.00 1.00E+00
###170 RCYT N3 63 ARG NH2 3.00 1.00E+00
###170 RCYT O2 63 ARG HE 2.00 1.00E+00
###170 RCYT O2 63 ARG NE 3.00 1.00E+00
#-----------------------------------------------------------
# Intermolecular NOEs
#-----------------------------------------------------------
#RADE 168
168 RADE H2 49 LEU QD1 3.20 1.00E+00 #Strong
168 RADE H1' 49 LEU QD1 5.50 1.00E+00 #Much weaker than H2
#168 RADE H2 55 HIS HD2 5.00 1.00E+00 #sd
168 RADE H2 58 LYS HA 3.30 1.00E+00 #STRONG
#168 RADE H2 58 LYS QB 5.80 1.00E+00 #SD
168 RADE H2 58 LYS QG 5.80 1.00E+00 #SD
#168 RADE H2 58 LYS QD 5.80 1.00E+00 #weaker than QE
#168 RADE H2 58 LYS QE 5.80 1.00E+00
168 RADE H8 58 LYS QE 5.80 1.00E+00 #v. weak
168 RADE H2 63 ARG QB 3.50 1.00E+00
168 RADE H2 63 ARG QG 3.50 1.00E+00
168 RADE H2 63 ARG QD 5.80 1.00E+00
#URA 169
#RCYT 170
#RGUA 196
#196 RGUA H1' 61 ARG QD 5.80 1.00E+00
#RADE 197
197 RADE H1' 55 HIS HE1 5.00 1.00E+00
#197 RADE H1' 52 GLY QA 5.80 1.00E+00
197 RADE H8 55 HIS HE1 5.00 1.00E+00 #weaker than H1'
#197 RADE H8 55 HIS HD2 5.00 1.00E+00 #SD via HE1
197 RADE H8 60 CYSZ HA 5.00 1.00E+00
#197 RADE H8 61 ARG HA 5.00 1.00E+00 #SD via side chain
197 RADE H8 61 ARG QB 5.80 1.00E+00
197 RADE H8 61 ARG QG 5.80 1.00E+00
197 RADE H8 61 ARG QD 5.80 1.00E+00
#197 RADE H8 62 LYS QB 5.80 1.00E+00
#197 RADE H8 62 LYS QG 5.80 1.00E+00
#197 RADE H8 62 LYS HA 5.80 1.00E+00 #SD via QB
####################################################################
##### End intermolecular interactions
####################################################################
####################################################################
##### Begin linker-2 and SL-B
####################################################################
#---------------Begin C4'-O4'bond for linker-2 and SL-B-------------
### C4' to O4'
#linker-2
197 RADE C4' 197 RADE O4' 1.46 1.00E+00
198 URA C4' 198 URA O4' 1.46 1.00E+00
199 RGUA C4' 199 RGUA O4' 1.46 1.00E+00
200 RADE C4' 200 RADE O4' 1.46 1.00E+00
#SL-B
201 RCYT C4' 201 RCYT O4' 1.46 1.00E+00
202 RCYT C4' 202 RCYT O4' 1.46 1.00E+00
203 RCYT C4' 203 RCYT O4' 1.46 1.00E+00
204 URA C4' 204 URA O4' 1.46 1.00E+00
205 RADE C4' 205 RADE O4' 1.46 1.00E+00
206 RGUA C4' 206 RGUA O4' 1.46 1.00E+00
207 URA C4' 207 URA O4' 1.46 1.00E+00
208 RADE C4' 208 RADE O4' 1.46 1.00E+00
209 RGUA C4' 209 RGUA O4' 1.46 1.00E+00
210 RADE C4' 210 RADE O4' 1.46 1.00E+00
211 RGUA C4' 211 RGUA O4' 1.46 1.00E+00
212 RGUA C4' 212 RGUA O4' 1.46 1.00E+00
213 RGUA C4' 213 RGUA O4' 1.46 1.00E+00
### C5' to O4'
#linker-2
197 RADE C5' 197 RADE O4' 2.42 1.00E+00
198 URA C5' 198 URA O4' 2.42 1.00E+00
199 RGUA C5' 199 RGUA O4' 2.42 1.00E+00
200 RADE C5' 200 RADE O4' 2.42 1.00E+00
#SL-B
201 RCYT C5' 201 RCYT O4' 2.42 1.00E+00
202 RCYT C5' 202 RCYT O4' 2.42 1.00E+00
203 RCYT C5' 203 RCYT O4' 2.42 1.00E+00
204 URA C5' 204 URA O4' 2.42 1.00E+00
205 RADE C5' 205 RADE O4' 2.42 1.00E+00
206 RGUA C5' 206 RGUA O4' 2.42 1.00E+00
207 URA C5' 207 URA O4' 2.42 1.00E+00
208 RADE C5' 208 RADE O4' 2.42 1.00E+00
209 RGUA C5' 209 RGUA O4' 2.42 1.00E+00
210 RADE C5' 210 RADE O4' 2.42 1.00E+00
211 RGUA C5' 211 RGUA O4' 2.42 1.00E+00
212 RGUA C5' 212 RGUA O4' 2.42 1.00E+00
213 RGUA C5' 213 RGUA O4' 2.42 1.00E+00
### C5'to C3'
#linker-2
197 RADE C5' 197 RADE C3' 2.58 1.00E+00
198 URA C5' 198 URA C3' 2.58 1.00E+00
199 RGUA C5' 199 RGUA C3' 2.58 1.00E+00
200 RADE C5' 200 RADE C3' 2.58 1.00E+00
#SL-B
201 RCYT C5' 201 RCYT C3' 2.58 1.00E+00
202 RCYT C5' 202 RCYT C3' 2.58 1.00E+00
203 RCYT C5' 203 RCYT C3' 2.58 1.00E+00
204 URA C5' 204 URA C3' 2.58 1.00E+00
205 RADE C5' 205 RADE C3' 2.58 1.00E+00
206 RGUA C5' 206 RGUA C3' 2.58 1.00E+00
207 URA C5' 207 URA C3' 2.58 1.00E+00
208 RADE C5' 208 RADE C3' 2.58 1.00E+00
209 RGUA C5' 209 RGUA C3' 2.58 1.00E+00
210 RADE C5' 210 RADE C3' 2.58 1.00E+00
211 RGUA C5' 211 RGUA C3' 2.58 1.00E+00
212 RGUA C5' 212 RGUA C3' 2.58 1.00E+00
213 RGUA C5' 213 RGUA C3' 2.58 1.00E+00
#---------------END C4'-O4'bond for SL-B----------------------------
#---------------Begin H-bonds for SL-B------------------------------
#C201-G213
201 RCYT N3 213 RGUA H1 1.89 1.00E+00
201 RCYT N3 213 RGUA N1 3.00 1.00E+00
201 RCYT O2 213 RGUA H21 1.89 1.00E+00
201 RCYT O2 213 RGUA N2 3.00 1.00E+00
201 RCYT H41 213 RGUA O6 1.89 1.00E+00
201 RCYT N4 213 RGUA O6 3.00 1.00E+00
#C202-G212
202 RCYT N3 212 RGUA H1 1.89 1.00E+00
202 RCYT N3 212 RGUA N1 3.00 1.00E+00
202 RCYT O2 212 RGUA H21 1.80 1.00E+00
202 RCYT O2 212 RGUA N2 3.00 1.00E+00
202 RCYT H41 212 RGUA O6 1.89 1.00E+00
202 RCYT N4 212 RGUA O6 3.00 1.00E+00
#C203-G211
203 RCYT N3 211 RGUA H1 1.89 1.00E+00
203 RCYT N3 211 RGUA N1 3.00 1.00E+00
203 RCYT O2 211 RGUA H21 1.89 1.00E+00
203 RCYT O2 211 RGUA N2 3.00 1.00E+00
203 RCYT H41 211 RGUA O6 1.89 1.00E+00
203 RCYT N4 211 RGUA O6 3.00 1.00E+00
#U204-A210
204 URA H3 210 RADE N1 1.89 1.00E+00
204 URA N3 210 RADE N1 3.00 1.00E+00
204 URA O4 210 RADE H61 1.89 1.00E+00
204 URA O4 210 RADE N6 3.00 1.00E+00
#A205-G209
205 RADE N1 209 RGUA H1 1.89 1.00E+00
205 RADE N1 209 RGUA N1 3.00 1.00E+00
205 RADE H61 209 RGUA O6 1.89 1.00E+00
205 RADE N6 209 RGUA O6 3.00 1.00E+00
#-------------------End H-bonds for SL-B----------------------------
#---Begin intraresidue and interresidue NOEs for linker-2 and SL-B--
#linker-2
# RADE 197
197 RADE H8 197 RADE H2' 3.00 1.00E+00 #Reversed
197 RADE H8 197 RADE H3' 4.00 1.00E+00 #Reversed
#U198
198 URA H6 198 URA H2' 3.00 1.00E+00 #Reversed
198 URA H6 198 URA H3' 4.00 1.00E+00 #Reversed
198 URA H5 201 RCYT H6 5.00 1.00E+00 #Unusually downfield shifted H5
198 URA H5 201 RCYT H5 5.00 1.00E+00
198 URA H5 201 RCYT H1' 5.00 1.00E+00 # Medium
198 URA H6 200 RADE H2' 3.30 1.00E+00
198 URA H5 200 RADE H2' 3.30 1.00E+00
#198 URA H6 200 RADE H1' 5.00 1.00E+00 #v. wk.; SD via H2'
#198 URA H5 200 RADE H1' 5.00 1.00E+00 #v. wk.; SD via H2'
198 URA H5 200 RADE H2 6.00 1.00E+00 #wk
#198 URA H6 200 RADE H2 6.00 1.00E+00 #wk
198 URA H2' 200 RADE H8 3.30 1.00E+00 #Unusually upfield shifted H2'
198 URA H3' 200 RADE H8 5.00 1.00E+00
198 URA H2' 200 RADE H2 6.00 1.00E+00
#198 URA H2' 200 RADE H1' 5.00 1.00E+00 #SD via H2'
#198 URA H1' 200 RADE H8 5.00 1.00E+00 #SD via H2'
#198 URA H1' 200 RADE H2 5.00 1.00E+00 #SD via H2'
#G199
199 RGUA H8 199 RGUA H2' 4.00 1.00E+00
199 RGUA H8 199 RGUA H3' 3.00 1.00E+00
199 RGUA H3' 199 RGUA H5" 3.30 1.00E+00
199 RGUA H4' 199 RGUA H5' 2.70 1.00E+00
199 RGUA H4' 199 RGUA H5" 2.70 1.00E+00
199 RGUA H3' 200 RADE H8 3.30 1.00E+00 #unusual
#199 RGUA H8 200 RADE H8 5.00 1.00E+00 #SD via H3'
#A200
200 RADE H8 200 RADE H2' 4.00 1.00E+00
200 RADE H8 200 RADE H3' 3.00 1.00E+00
200 RADE H3' 200 RADE H5" 3.30 1.00E+00
200 RADE H4' 200 RADE H5' 2.70 1.00E+00
200 RADE H4' 200 RADE H5" 2.70 1.00E+00
200 RADE H1' 201 RCYT H1' 3.30 1.00E+00 #unusual
200 RADE H2 201 RCYT H1' 5.00 1.00E+00
200 RADE H2 214 RGUA H1' 5.00 1.00E+00 #LONG RANGE, STRONG
#SL-B
#C201
201 RCYT H6 201 RCYT H2' 4.00 1.00E+00
201 RCYT H6 201 RCYT H3' 3.00 1.00E+00
201 RCYT H6 202 RCYT H5 5.00 1.00E+00
201 RCYT H2' 202 RCYT H6 2.70 1.00E+00
201 RCYT H3' 202 RCYT H6 3.30 1.00E+00
#C202
202 RCYT H6 202 RCYT H2' 4.00 1.00E+00
202 RCYT H6 202 RCYT H3' 3.00 1.00E+00
202 RCYT H3' 202 RCYT H5" 3.30 1.00E+00
202 RCYT H4' 202 RCYT H5' 2.70 1.00E+00
202 RCYT H4' 202 RCYT H5" 2.70 1.00E+00
202 RCYT H6 203 RCYT H5 5.00 1.00E+00
202 RCYT H2' 203 RCYT H6 2.70 1.00E+00
202 RCYT H3' 203 RCYT H6 3.30 1.00E+00
#C203
203 RCYT H6 203 RCYT H2' 4.00 1.00E+00
203 RCYT H6 203 RCYT H3' 3.00 1.00E+00
203 RCYT H3' 203 RCYT H5" 3.30 1.00E+00
203 RCYT H4' 203 RCYT H5' 2.70 1.00E+00
203 RCYT H4' 203 RCYT H5" 2.70 1.00E+00
203 RCYT H6 204 URA H5 5.00 1.00E+00
203 RCYT H2' 204 URA H6 2.70 1.00E+00
203 RCYT H3' 204 URA H6 3.30 1.00E+00
#U204
204 URA H6 204 URA H2' 4.00 1.00E+00
204 URA H6 204 URA H3' 3.00 1.00E+00
204 URA H3' 204 URA H5" 3.30 1.00E+00
204 URA H4' 204 URA H5' 2.70 1.00E+00
204 URA H4' 204 URA H5" 2.70 1.00E+00
204 URA H2' 205 RADE H8 2.70 1.00E+00
204 URA H3' 205 RADE H8 3.30 1.00E+00
#A205
205 RADE H8 205 RADE H2' 4.00 1.00E+00
205 RADE H8 205 RADE H3' 3.00 1.00E+00
205 RADE H3' 205 RADE H5" 3.30 1.00E+00
205 RADE H4' 205 RADE H5' 2.70 1.00E+00
205 RADE H4' 205 RADE H5" 2.70 1.00E+00
205 RADE H2 210 RADE H1' 5.00 1.00E+00
#G206
206 RGUA H8 206 RGUA H2' 4.00 1.00E+00
206 RGUA H8 206 RGUA H3' 3.00 1.00E+00
#U207
207 URA H6 207 URA H2' 4.00 1.00E+00
207 URA H6 207 URA H3' 3.00 1.00E+00
207 URA H3' 207 URA H5" 3.30 1.00E+00
207 URA H4' 207 URA H5' 2.70 1.00E+00
207 URA H4' 207 URA H5" 2.70 1.00E+00
207 URA H3' 208 RADE H8 5.00 1.00E+00
207 URA H5' 208 RADE H8 5.00 1.00E+00
207 URA H5" 208 RADE H8 5.00 1.00E+00
#A208
208 RADE H8 208 RADE H2' 4.00 1.00E+00
208 RADE H8 208 RADE H3' 3.00 1.00E+00
208 RADE H3' 208 RADE H5" 3.30 1.00E+00
208 RADE H4' 208 RADE H5' 2.70 1.00E+00
208 RADE H4' 208 RADE H5" 2.70 1.00E+00
208 RADE H3' 209 RGUA H8 4.00 1.00E+00
#G209
209 RGUA H8 209 RGUA H2' 4.00 1.00E+00
209 RGUA H8 209 RGUA H3' 3.00 1.00E+00
209 RGUA H3' 209 RGUA H5" 3.30 1.00E+00
209 RGUA H4' 209 RGUA H5' 2.70 1.00E+00
209 RGUA H4' 209 RGUA H5" 2.70 1.00E+00
209 RGUA H2' 210 RADE H8 2.70 1.00E+00
209 RGUA H3' 210 RADE H8 3.30 1.00E+00
#A210
210 RADE H8 210 RADE H2' 4.00 1.00E+00
210 RADE H8 210 RADE H3' 3.00 1.00E+00
210 RADE H3' 210 RADE H5" 3.30 1.00E+00
210 RADE H4' 210 RADE H5' 2.70 1.00E+00
210 RADE H4' 210 RADE H5" 2.70 1.00E+00
210 RADE H2' 211 RGUA H8 2.70 1.00E+00
210 RADE H3' 211 RGUA H8 3.30 1.00E+00
210 RADE H2 211 RGUA H1' 5.00 1.00E+00
210 RADE H2 205 RADE H1' 5.00 1.00E+00
#G211
211 RGUA H8 211 RGUA H2' 4.00 1.00E+00
211 RGUA H8 211 RGUA H3' 3.00 1.00E+00
211 RGUA H3' 211 RGUA H5" 3.30 1.00E+00
211 RGUA H4' 211 RGUA H5' 2.70 1.00E+00
211 RGUA H4' 211 RGUA H5" 2.70 1.00E+00
211 RGUA H2' 212 RGUA H8 2.70 1.00E+00
211 RGUA H3' 212 RGUA H8 3.30 1.00E+00
#G212
212 RGUA H8 212 RGUA H2' 4.00 1.00E+00
212 RGUA H8 212 RGUA H3' 3.00 1.00E+00
212 RGUA H3' 212 RGUA H5" 3.30 1.00E+00
212 RGUA H4' 212 RGUA H5' 2.70 1.00E+00
212 RGUA H4' 212 RGUA H5" 2.70 1.00E+00
212 RGUA H2' 213 RGUA H8 2.70 1.00E+00
212 RGUA H3' 213 RGUA H8 3.30 1.00E+00
#G213
213 RGUA H8 213 RGUA H2' 4.00 1.00E+00
213 RGUA H8 213 RGUA H3' 3.00 1.00E+00
213 RGUA H3' 213 RGUA H5" 3.30 1.00E+00
213 RGUA H4' 213 RGUA H5' 2.70 1.00E+00
213 RGUA H4' 213 RGUA H5" 2.70 1.00E+00
213 RGUA H2' 214 RGUA H8 3.30 1.00E+00
#----End intraresidue and interresidue NOEs for linker-2 and SL-B--
###################################################################
#### End linker-2 and SL-B
###################################################################
###################################################################
#### Begin SL-C and linker-3
###################################################################
#---------------Begin C4'-O4' bond for SL-C------------------------
# C4'-O4' bond is not in the DYANA residue library -this is a cov. bond
#SL-C
214 RGUA C4' 214 RGUA O4' 1.46 1.00E+00
215 RGUA C4' 215 RGUA O4' 1.46 1.00E+00
216 RCYT C4' 216 RCYT O4' 1.46 1.00E+00
217 URA C4' 217 URA O4' 1.46 1.00E+00
218 RGUA C4' 218 RGUA O4' 1.46 1.00E+00
219 RCYT C4' 219 RCYT O4' 1.46 1.00E+00
220 RGUA C4' 220 RGUA O4' 1.46 1.00E+00
221 RGUA C4' 221 RGUA O4' 1.46 1.00E+00
222 RCYT C4' 222 RCYT O4' 1.46 1.00E+00
223 URA C4' 223 URA O4' 1.46 1.00E+00
#linker-3
224 URA C4' 224 URA O4' 1.46 1.00E+00
225 RADE C4' 225 RADE O4' 1.46 1.00E+00
226 RGUA C4' 226 RGUA O4' 1.46 1.00E+00
### C5' to O4'
#SL-C
214 RGUA C5' 214 RGUA O4' 2.42 1.00E+00
215 RGUA C5' 215 RGUA O4' 2.42 1.00E+00
216 RCYT C5' 216 RCYT O4' 2.42 1.00E+00
217 URA C5' 217 URA O4' 2.42 1.00E+00
218 RGUA C5' 218 RGUA O4' 2.42 1.00E+00
219 RCYT C5' 219 RCYT O4' 2.42 1.00E+00
220 RGUA C5' 220 RGUA O4' 2.42 1.00E+00
221 RGUA C5' 221 RGUA O4' 2.42 1.00E+00
222 RCYT C5' 222 RCYT O4' 2.42 1.00E+00
223 URA C5' 223 URA O4' 2.42 1.00E+00
#linker-3
224 URA C5' 224 URA O4' 2.42 1.00E+00
225 RADE C5' 225 RADE O4' 2.42 1.00E+00
226 RGUA C5' 226 RGUA O4' 2.42 1.00E+00
### C5' to C3'
#SL-C
214 RGUA C5' 214 RGUA C3' 2.58 1.00E+00
215 RGUA C5' 215 RGUA C3' 2.58 1.00E+00
216 RCYT C5' 216 RCYT C3' 2.58 1.00E+00
217 URA C5' 217 URA C3' 2.58 1.00E+00
218 RGUA C5' 218 RGUA C3' 2.58 1.00E+00
219 RCYT C5' 219 RCYT C3' 2.58 1.00E+00
220 RGUA C5' 220 RGUA C3' 2.58 1.00E+00
221 RGUA C5' 221 RGUA C3' 2.58 1.00E+00
222 RCYT C5' 222 RCYT C3' 2.58 1.00E+00
223 URA C5' 223 URA C3' 2.58 1.00E+00
#linker-3
224 URA C5' 224 URA C3' 2.58 1.00E+00
225 RADE C5' 225 RADE C3' 2.58 1.00E+00
226 RGUA C5' 226 RGUA C3' 2.58 1.00E+00
#---------------End C4'-O4' bond for SL-C and linker-3--------------
#-------------Begin H-bonds for SL-C--------------------------------
#G214-U223
214 RGUA O6 223 URA H3 1.89 1.00E+00
214 RGUA O6 223 URA N3 3.00 1.00E+00
214 RGUA H1 223 URA O2 1.89 1.00E+00
214 RGUA N1 223 URA O2 3.00 1.00E+00
#G215-C222
215 RGUA H1 222 RCYT N3 1.89 1.00E+00
215 RGUA N1 222 RCYT N3 3.00 1.00E+00
215 RGUA H21 222 RCYT O2 1.89 1.00E+00
215 RGUA N2 222 RCYT O2 3.00 1.00E+00
215 RGUA O6 222 RCYT H41 1.89 1.00E+00
215 RGUA O6 222 RCYT N4 3.00 1.00E+00
#C216-G221
216 RCYT N3 221 RGUA H1 1.89 1.00E+00
216 RCYT N3 221 RGUA N1 3.00 1.00E+00
216 RCYT O2 221 RGUA H21 1.89 1.00E+00
216 RCYT O2 221 RGUA N2 3.00 1.00E+00
216 RCYT H41 221 RGUA O6 1.89 1.00E+00
216 RCYT N4 221 RGUA O6 3.00 1.00E+00
#U217-G220 #Reverse G*U Wobble
217 URA O2 220 RGUA H1 1.89 1.00E+00
217 URA O2 220 RGUA N1 3.00 1.00E+00
217 URA O2 220 RGUA H21 1.89 1.00E+00
217 URA O2 220 RGUA N2 3.00 1.00E+00
217 URA HO2' 220 RGUA O6 1.89 1.00E+00 #Ribose H-bond
217 URA O2' 220 RGUA O6 3.00 1.00E+00
# Other H-bonds
219 RCYT H42 218 RGUA OP2 1.89 1.00E+00
219 RCYT N4 218 RGUA OP2 3.00 1.00E+00
### Potential Bend H-bonds
224 URA O2 215 RGUA H22 1.89 1.00E+00
224 URA O2 215 RGUA N2 3.00 1.00E+00
#--------------End H-bonds for SL-C------------------------------------
#------Begin intraresidue and interresidue NOEs for SL-C and linker-3--
#G214
214 RGUA H8 214 RGUA H2' 4.00 1.00E+00
214 RGUA H8 214 RGUA H3' 3.00 1.00E+00
214 RGUA H3' 214 RGUA H5" 3.30 1.00E+00
214 RGUA H4' 214 RGUA H5' 2.70 1.00E+00
214 RGUA H4' 214 RGUA H5" 2.70 1.00E+00
214 RGUA H2' 215 RGUA H8 2.70 1.00E+00
214 RGUA H3' 215 RGUA H8 3.30 1.00E+00
#G215
215 RGUA H8 215 RGUA H2' 4.00 1.00E+00
215 RGUA H8 215 RGUA H3' 3.00 1.00E+00
215 RGUA H3' 215 RGUA H5" 3.30 1.00E+00
215 RGUA H4' 215 RGUA H5' 2.70 1.00E+00
215 RGUA H4' 215 RGUA H5" 2.70 1.00E+00
215 RGUA H8 216 RCYT H5 5.00 1.00E+00
215 RGUA H2' 216 RCYT H6 2.70 1.00E+00
215 RGUA H3' 216 RCYT H6 3.30 1.00E+00
#C216
216 RCYT H6 216 RCYT H2' 4.00 1.00E+00
216 RCYT H6 216 RCYT H3' 3.00 1.00E+00
216 RCYT H3' 216 RCYT H5" 3.30 1.00E+00
216 RCYT H4' 216 RCYT H5' 2.70 1.00E+00
216 RCYT H4' 216 RCYT H5" 2.70 1.00E+00
216 RCYT H2' 217 URA H6 2.70 1.00E+00
216 RCYT H3' 217 URA H6 3.30 1.00E+00
216 RCYT H6 217 URA H5 5.00 1.00E+00
216 RCYT H1' 225 RADE H2 5.00 1.00E+00
#-----------------------Begin SL-C UGCG tetraloop------------------
#U217
#{NOTE: U217 H2' exhibits upfield shift @ 4.005 ppm}
217 URA H6 217 URA H2' 4.00 1.00E+00
217 URA H6 217 URA H3' 3.00 1.00E+00
217 URA H3' 217 URA H5" 3.30 1.00E+00
217 URA H4' 217 URA H5' 2.70 1.00E+00
217 URA H4' 217 URA H5" 2.70 1.00E+00
217 URA H2' 219 RCYT H5 2.70 1.00E+00
217 URA H3' 219 RCYT H5 3.30 1.00E+00
#G218
218 RGUA H8 218 RGUA H2' 4.00 1.00E+00
218 RGUA H8 218 RGUA H3' 3.00 1.00E+00
218 RGUA H2' 219 RCYT H5 5.00 1.00E+00
218 RGUA H2' 219 RCYT H6 5.00 1.00E+00
218 RGUA H3' 219 RCYT H5 3.30 1.00E+00 #stronger than H2'
218 RGUA H3' 219 RCYT H6 2.70 1.00E+00 #stronger than H2'
218 RGUA H5" 219 RCYT H5 3.30 1.00E+00
#C219
219 RCYT H6 219 RCYT H2' 4.00 1.00E+00
219 RCYT H6 219 RCYT H3' 5.00 1.00E+00 #Ribose pucker
219 RCYT H4' 220 RGUA H1' 5.00 1.00E+00
#219 RCYT H4' 220 RGUA H8 5.00 1.00E+00 #SD via H1'
#G220
#This residue is in the SYN conformation, H3' exhibits large downfield shift @5,761 ppm
220 RGUA H8 220 RGUA H1' 2.70 1.00E+00 ##VERY INTENSE
220 RGUA H2' 221 RGUA H8 5.00 1.00E+00
220 RGUA H3' 221 RGUA H8 5.00 1.00E+00
220 RGUA H2' 221 RGUA H4' 3.30 1.00E+00
220 RGUA H2' 221 RGUA H5' 3.30 1.00E+00
#-----------------------End SL-C UGCG tetraloop--------------------
#G221
221 RGUA H8 221 RGUA H2' 4.00 1.00E+00
221 RGUA H8 221 RGUA H3' 3.00 1.00E+00
221 RGUA H3' 221 RGUA H5" 3.30 1.00E+00
221 RGUA H4' 221 RGUA H5' 2.70 1.00E+00
221 RGUA H4' 221 RGUA H5" 2.70 1.00E+00
221 RGUA H8 222 RCYT H5 5.00 1.00E+00
221 RGUA H2' 222 RCYT H6 2.70 1.00E+00
221 RGUA H3' 222 RCYT H6 3.30 1.00E+00
#C222
222 RCYT H6 222 RCYT H2' 4.00 1.00E+00
222 RCYT H6 222 RCYT H3' 3.00 1.00E+00
222 RCYT H3' 222 RCYT H5" 3.30 1.00E+00
222 RCYT H4' 222 RCYT H5' 2.70 1.00E+00
222 RCYT H4' 222 RCYT H5" 2.70 1.00E+00
222 RCYT H2' 223 URA H6 2.70 1.00E+00
222 RCYT H3' 223 URA H6 3.30 1.00E+00
#U223
223 URA H6 223 URA H2' 4.00 1.00E+00
223 URA H6 223 URA H3' 3.00 1.00E+00
223 URA H3' 223 URA H5" 3.30 1.00E+00
223 URA H4' 223 URA H5' 2.70 1.00E+00
223 URA H4' 223 URA H5" 2.70 1.00E+00
223 URA H1' 224 URA H5 5.00 1.00E+00 #Kink
223 URA H1' 224 URA H6 5.00 1.00E+00 #Kink
#linker-3
#U224
224 URA H6 224 URA H2' 4.00 1.00E+00
224 URA H6 224 URA H3' 3.00 1.00E+00
224 URA H3' 224 URA H5" 3.30 1.00E+00
224 URA H4' 224 URA H5' 2.70 1.00E+00
224 URA H4' 224 URA H5" 2.70 1.00E+00
224 URA H2' 225 RADE H8 3.30 1.00E+00
224 URA H3' 225 RADE H8 3.30 1.00E+00
224 URA H6 225 RADE H8 5.00 1.00E+00
#A225
225 RADE H8 225 RADE H2' 4.00 1.00E+00
225 RADE H8 225 RADE H3' 3.00 1.00E+00
225 RADE H3' 225 RADE H5" 3.30 1.00E+00
225 RADE H4' 225 RADE H5' 2.70 1.00E+00
225 RADE H4' 225 RADE H5" 2.70 1.00E+00
225 RADE H2 226 RGUA H1' 5.00 1.00E+00 #weaker than usual
225 RADE H2' 226 RGUA H8 3.30 1.00E+00
225 RADE H3' 226 RGUA H8 3.30 1.00E+00
225 RADE H8 226 RGUA H8 5.00 1.00E+00
225 RADE H2 216 RCYT H1' 5.00 1.00E+00 # Long range
#G226
226 RGUA H8 226 RGUA H2' 4.00 1.00E+00
226 RGUA H8 226 RGUA H3' 3.00 1.00E+00
221 RGUA H3' 221 RGUA H5" 3.30 1.00E+00
221 RGUA H4' 221 RGUA H5' 2.70 1.00E+00
221 RGUA H4' 221 RGUA H5" 2.70 1.00E+00
# G226-H8 OVERLAPS with G227-H8. It is therefore impossible to
# distinguish intermolecular from intramolecular NOEs.
#----End intraresidue and interresidue NOEs for SL-C and linker-3---
####################################################################
#### End SL-C and linker-3
####################################################################
####################################################################
##### Begin intermolecular interactions
####################################################################
#-------------------------------------------------------------------
# Intermolecular Hydrogen Bonds (H-bonds)
#-------------------------------------------------------------------
## GUA 218
218 RGUA O6 22 TYR H 2.00 1.00E+00
218 RGUA O6 22 TYR N 3.00 1.00E+00
218 RGUA O6 31 GLN H 2.00 1.00E+00
218 RGUA O6 31 GLN N 3.00 1.00E+00
218 RGUA H1 20 LEU O 2.00 1.00E+00
218 RGUA N1 20 LEU O 3.00 1.00E+00
218 RGUA H21 20 LEU O 2.00 1.00E+00
218 RGUA N2 20 LEU O 3.00 1.00E+00
#-------------------------------------------------------------------
# Potential Salt Bridges
#-------------------------------------------------------------------
61 ARG NE 197 RADE P 4.00 1.00E+00
##------------------------------------------------------------------
## Intermolecular NOEs
##------------------------------------------------------------------
#RCTY 216
216 RCYT H1' 32 ALA QB 5.50 1.00E+00
216 RCYT H2' 32 ALA QB 5.50 1.00E+00 #similar intensity to H1', but broader
# URA 217
217 URA H1' 32 ALA QB 5.50 1.00E+00
# RGUA 218
218 RGUA H8 22 TYR HD2 5.0 1.00E+00
218 RGUA H8 22 TYR HE2 5.0 1.00E+00
218 RGUA H1' 22 TYR HE2 5.0 1.00E+00
218 RGUA H8 30 TYR HD2 5.0 1.00E+00
218 RGUA H8 30 TYR HE2 5.0 1.00E+00
218 RGUA H1' 30 TYR HE2 5.0 1.00E+00
#RGUA 220
220 RGUA H8 30 TYR QE 7.30 1.00E+00
220 RGUA H8 16 ARG HA 3.30 1.00E+00 #stronter than 35TRY QE,22HA
220 RGUA H8 16 ARG QB 5.80 1.00E+00
220 RGUA H8 17 ALA QB 5.50 1.00E+00
#RADE 225
225 RADE H2 32 ALA QB 5.50 1.00E+00
#RGUA 226
226 RGUA H1' 33 GLN HA 5.00 1.00E+00
226 RGUA H1' 33 GLN QG 5.80 1.00E+00
####################################################################
#### End intermolecular interactions
####################################################################
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