NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	563756	2m9f	19292	cing	1-original	1	DYANA/DIANA	distance	NOE	simple

# SEA004  5-residue-turn with GlcNAc

# intra-residue distance restraints

 # HA/H

# 5 GLY HA2 5 GLY H 3.00  # 469 0.4507
# 5 GLY HA3 5 GLY H 3.11  # 470 0.3603
# 6 TRP HA 6 TRP H 2.71  # 472 0.8574
# 7 GLU HA 7 GLU H 3.31  # 473 0.2385
# 8 LYS HA 8 LYS H 3.24  # 474 0.2759
# 9 ARG HA 9 ARG H 2.41  # 475 1.7478 only 004
# 11 PHE HA 11 PHE H 3.30  # 477 0.2459 only 004
# 12 ALA HA 12 ALA H 3.84  # 299 0.0816
# 13 ASN HA 13 ASN H 3.43  # 479 0.1876
# 14 GLY HA2 14 GLY H 2.70  # 480 0.8850 only 004
# 14 GLY HA3 14 GLY H 2.76  # 481 0.7586
# 17 TYR HA 17 TYR H 3.33  # 483 0.2308
# 19 PHE HA 19 PHE H 3.38  # 305 0.2067
# 21 HIS HA 21 HIS H 2.91  # 484 0.5490
# 22 ILE HA 22 ILE H 3.11  # 486 0.3633 only 004
# 23 THR HA 23 THR H 2.83  # 488 0.6633
# 25 ALA HA 25 ALA H 2.92  # 490 0.5348
# 26 SER HA 26 SER H 3.35  # 491 0.2183
# 27 GLN HA 27 GLN H 3.32  # 492 0.2364
# 28 PHE HA 28 PHE H 3.07  # 493 0.3888 003 slight ol
# 29 GLU HA 29 GLU H 3.15  # 495 0.3288 only 004
# 30 ARG HA 30 ARG H 3.18  # 497 0.3086

 # HB/H

6 TRP HB2 6 TRP H 3.50  # 412,414 0.8515
6 TRP HB3 6 TRP H 3.50  # 413,415 1.0064
7 GLU HB2 7 GLU H 4.50  # 416,417 0.2787
8 LYS HB2 8 LYS H 4.00  # 418,420 0.4333
8 LYS HB3 8 LYS H 3.50  # 419,421 0.5737
9 ARG QB 9 ARG H 4.50  # 272 0.3325 2 protons
10 MET HB2 10 MET H 4.00  # 422,423 0.1852
11 PHE HB2 11 PHE H 4.00  # 106,288 0.5040
11 PHE HB3 11 PHE H 4.00  # 107,289 0.3146
12 ALA QB 12 ALA H 4.50  # 296 0.1797
13 ASN HB2 13 ASN H 4.50  # 426 0.0795
13 ASN HB3 13 ASN H 4.50  # 425,427 0.0959
15 THR HB 15 THR H 3.50  # 428 0.7475 only 004
16 VAL HB 16 VAL H 5.00  # 267 0.0402
19 PHE HB3 19 PHE H 4.00  # 85,301 0.4221
19 PHE HB2 19 PHE H 4.00  # 97,303 0.4139
20 ASN HB2 20 ASN H 4.00  # 429,431 0.4028
20 ASN HB3 20 ASN H 4.00  # 430,432 0.6459
22 ILE HB 22 ILE H 3.50  # 433,434 0.7748
26 SER HB2 26 SER H 4.00  # 435 0.2610 only 004
26 SER HB3 26 SER H 4.00  # 436 0.1793 only 004
27 GLN QB 27 GLN H 4.00  # 437 0.3967 2 protons
28 PHE HB2 28 PHE H 4.00  # 282 0.5810
28 PHE HB3 28 PHE H 4.00  # 283 0.3940

 # HB/HA

2 LEU HB2 2 LEU HA 4.00  # 439 0.2353
2 LEU HB3 2 LEU HA 4.00  # 440 0.4080
6 TRP HB2 6 TRP HA 4.00  # 441 0.3275
6 TRP HB3 6 TRP HA 4.00  # 442 0.2678
7 GLU HB2 7 GLU HA 3.50  # 443 0.8812
8 LYS HB2 8 LYS HA 4.00  # 444 0.3548
8 LYS HB3 8 LYS HA 4.00  # 445 0.2091
9 ARG QB 9 ARG HA 4.00  # 446 0.2819 2 protons
10 MET HB2 10 MET HA 4.00  # 447 0.2207
10 MET HB3 10 MET HA 4.00  # 448 0.2469
11 PHE HB2 11 PHE HA 4.50  # 449 0.1193
11 PHE HB3 11 PHE HA 4.00  # 450 0.4378
13 ASN HB2 13 ASN HA 3.50  # 98 0.8618
13 ASN HB3 13 ASN HA 3.50  # 99 0.9215
16 VAL HB 16 VAL HA 4.00  # 451 0.3300
17 TYR HB2 17 TYR HA 3.50  # 452 0.9688
17 TYR HB3 17 TYR HA 4.00  # 453 0.2971
18 TYR HB2 18 TYR HA 4.00  # 454 0.3584
18 TYR HB3 18 TYR HA 3.50  # 455 0.5801
19 PHE HB3 19 PHE HA 4.00  # 84 0.3608
19 PHE HB2 19 PHE HA 4.00  # 438 0.4139
20 ASN HB2 20 ASN HA 4.00  # 456 0.1916
20 ASN HB3 20 ASN HA 4.00  # 457 0.2668
21 HIS HB2 21 HIS HA 3.50  # 459 0.8348
22 ILE HB 22 ILE HA 4.00  # 460 0.3853
24 ASN HB2 24 ASN HA 3.50  # 461 0.5463
26 SER QB 26 SER HA 4.00  # 121 0.4577 2 protons
26 SER HB3 26 SER HA 4.00  # 125 0.4641 only 004
27 GLN QB 27 GLN HA 3.50  # 463 0.7896 2 protons
28 PHE HB2 28 PHE HA 3.50  # 464 0.6204 only 004
28 PHE HB3 28 PHE HA 3.50  # 465 0.6506
29 GLU HB2 29 GLU HA 3.50  # 466 0.6767
29 GLU HB3 29 GLU HA 3.50  # 467 0.6454
30 ARG QB 30 ARG HA 4.00  # 468 0.4559 2 protons

 # others

9 ARG HG2 9 ARG H 4.50  # 276 0.3268
9 ARG HG3 9 ARG H 4.50  # 277 0.0553
11 PHE QD 11 PHE H 4.00  # 220,294 0.3527 only 004
11 PHE QD 11 PHE HA 3.50  # 214 0.8018 only 004
34 0YB H3 34 0YB CME 5.00  # 74,109 0.1313
34 0YB H2 34 0YB CME 5.00  # 75 0.1549
34 0YB H2N 34 0YB CME 4.50  # 77,238 1.0829
34 0YB H5 34 0YB H61 3.50  # 78,86 0.8953
34 0YB H5 34 0YB H62 3.50  # 79,102 1.3899
34 0YB H5 34 0YB H2N 4.80  # 83,239 0.1044
34 0YB H4 34 0YB H61 4.50  # 87,114 0.1238
34 0YB H3 34 0YB H2N 3.50  # 112,240 0.4851
34 0YB H4 34 0YB H2N 4.80  # 115,241 0.1175
34 0YB H2 34 0YB H2N 4.00  # 118,242 0.3040
34 0YB H2 13 ASN HD21 4.00  # 119 0.2135
15 THR QG2 15 THR H 5.00  # 244 0.1440
16 VAL QG1 16 VAL H 5.00  # 262 0.1777
16 VAL QG2 16 VAL H 4.50  # 263 0.6635
17 TYR QD 17 TYR H 4.00  # 169,269 0.4026
17 TYR QE 17 TYR H 5.00  # 152,270 0.0611 very weak
17 TYR HB2 17 TYR QD 4.00  # 89 0.8733
17 TYR HB3 17 TYR QD 3.50  # 90 0.9231
18 TYR QD 18 TYR H 4.00  # 381 0.4321
18 TYR QE 18 TYR H 5.00  # 380 0.1896
18 TYR QD 18 TYR HA 3.50  # 375 0.5235
18 TYR QE 18 TYR HA 5.60  # 374 0.2061
19 PHE QD 19 PHE H 5.00  # 190,309 0.1910
28 PHE HB2 28 PHE QD 4.00  # 100,227 0.4884
28 PHE HB3 28 PHE QD 4.00  # 101,228 0.4255
28 PHE QD 28 PHE H 4.00  # 232,284 0.2235
28 PHE QE 28 PHE HA 5.00  # 198 0.4711 003 very weak
28 PHE HB2 28 PHE QE 5.00  # 201 0.1659 only 004
28 PHE HB3 28 PHE QE 5.00  # 202 0.1011 only 004

# sequential distance restraints

# H/H: values of both cross peaks were mediated (in some cases not due to phasing problems)

6 TRP H 7 GLU H 5.00  # 13,14 0.3939 calibration peak
7 GLU H 8 LYS H 4.50  # 15,16 0.0572 calibration peak
8 LYS H 9 ARG H 5.00  # 17,18 0.0950 calibration peak
9 ARG H 10 MET H 5.00  # 19,20 0.0620 calibration peak
13 ASN H 14 GLY H 4.50  # 236,260 0.1476
14 GLY H 15 THR H 4.00  # 249,261 0.4372
15 THR H 16 VAL H 5.00  # 271 0.0554
17 TYR H 18 TYR H 5.00  # 21,22 0.0636 calibration peak
19 PHE H 20 ASN H 5.00  # 25,26 0.0513 calibration peak
25 ALA H 26 SER H 5.00  # 27,28 0.0891 calibration peak, very weak
27 GLN H 28 PHE H 5.00  # 29,30 0.0614 only 004
28 PHE H 29 GLU H 4.00  # 285 0.5643

# HA/H

5 GLY HA3 6 TRP H 4.00  # 471 0.1697
6 TRP HA 7 GLU H 3.00  # 1 1.1636 calibration peak
7 GLU HA 8 LYS H 3.00  # 2 1.6167 calibration peak
8 LYS HA 9 ARG H 3.00  # 3 1.3967 calibration peak, 004 slight ol
9 ARG HA 10 MET H 3.00  # 4 1.3160 calibration peak
10 MET HA 11 PHE H 3.00  # 476 1.1455
11 PHE HA 12 ALA H 4.00  # 478 0.3094 only 004
12 ALA HA 13 ASN H 4.50  # 235 0.0630 only 004
13 ASN HA 14 GLY H 4.00  # 259 0.3415
14 GLY HA2 15 THR H 4.00  # 130 0.1696
15 THR HA 16 VAL H 3.00  # 132 1.5592 
16 VAL HA 17 TYR H 3.00  # 5 1.2017 calibration peak, 004 slight ol
17 TYR HA 18 TYR H 3.00  # 6 0.7504 calibration peak ol?
18 TYR HA 19 PHE H 3.00  # 7 1.2207 calibration peak
19 PHE HA 20 ASN H 3.00  # 8 1.1502 calibration peak
21 HIS HA 22 ILE H 4.00  # 485 0.2385
22 ILE HA 23 THR H 4.00  # 487 0.1465
24 ASN HA 25 ALA H 4.00  # 489 0.4943 only 004
25 ALA HA 26 SER H 3.00  # 9 1.9827 calibration peak
26 SER HA 27 GLN H 3.00  # 10,11 1.0665 calibration peak
27 GLN HA 28 PHE H 3.00  # 12 1.0996 calibration peak, near H2O line
28 PHE HA 29 GLU H 4.00  # 494 0.1016
29 GLU HA 30 ARG H 3.00  # 496 1.5754
31 PRO HA 32 SER H 3.00  # 500 1.3426
32 SER HA 33 GLY H 3.50  # 501 0.8160

# HA/HA

# --

# HB/H

9 ARG QB 10 MET H 5.00  # 53,251 0.2811 2 protons
10 MET HB2 11 PHE H 4.50  # 70,286 0.1034
10 MET HB3 11 PHE H 4.50  # 71,287 0.0951
11 PHE HB2 12 ALA H 4.50  # 297 0.0402
11 PHE HB3 12 ALA H 4.50  # 298 0.0663
12 ALA QB 13 ASN H 5.00  # 61,233 0.1361
13 ASN HB2 14 GLY H 4.50  # 256 0.0436 only 004
13 ASN HB3 14 GLY H 5.00  # 257 0.0391
15 THR HB 16 VAL H 4.50  # 133 0.1294
16 VAL HB 17 TYR H 4.50  # 268 0.2071
18 TYR HB2 19 PHE H 4.50  # 302 0.1289
19 PHE HB2 20 ASN H 4.50  # 96 0.1045
26 SER QB 27 GLN H 4.00  # 128,310 0.1964 003 2 protons
26 SER HB3 27 GLN H 4.50  # 129,311 0.2171 only 004
31 PRO HB3 32 SER H 4.00  # 329 0.1221
31 PRO HB2 32 SER H 4.00  # 330 0.1294

 # HB/HA

# 12 ALA QB 13 ASN HA 5.04  # 60 0.0522

 # SC/SC

# 2 LEU QD1 3 PRO HD2 5.12  # 333 0.0436 ol HE?
# 2 LEU QD1 3 PRO HD3 5.26  # 334 0.0304
# 11 PHE HB3 12 ALA QB 4.89  # 117 0.0734
# 11 PHE QD 12 ALA QB 4.94  # 205 0.0654 only 004
# 16 VAL QG1 17 TYR QD 5.01  # 58,154 0.0565
# 16 VAL QG2 17 TYR QD 5.10  # 59,155 0.0457
# 21 HIS HD2 22 ILE QD1 4.52  # 195 0.1570
# 22 ILE QG2 23 THR HB 5.27  # 320 0.0293
# 30 ARG QB 31 PRO HD3 4.34  # 356 0.2241
# 30 ARG QB 31 PRO HD3 4.58  # 357 0.1379
# 30 ARG HG2 31 PRO HD3 3.60  # 352 0.1329
# 30 ARG HG2 31 PRO HD2 3.77  # 353 0.0931
# 30 ARG HG3 31 PRO HD3 3.28  # 354 0.2515
# 31 PRO HD3 30 ARG HA 2.41  # 498 1.7689
# 31 PRO HD2 30 ARG HA 2.56  # 499 1.2136

# others

8 LYS QG 9 ARG H 4.50  # 275 0.1999 2 protons
11 PHE QD 12 ALA H 5.00  # 221 0.0676 only 004
11 PHE QD 10 MET HA 5.00  # 216 0.0619 only 004
15 THR QG2 16 VAL H 5.00  # 65,266 0.3668
# 16 VAL QG1 15 THR HA 6.00  # 54 0.0513
16 VAL QG2 15 THR HA 5.00  # 55 0.3644
16 VAL QG1 17 TYR H 5.00  # 264 0.4349
16 VAL QG2 17 TYR H 4.50  # 265 0.2478
17 TYR QD 16 VAL HA 4.00  # 161 0.2441
17 TYR QD 18 TYR HA 4.50  # 163 0.0694
18 TYR QD 19 PHE H 5.00  # 308 0.1305
21 HIS HD2 22 ILE H 4.50  # 197 0.0834
21 HIS HD2 22 ILE HA 4.50  # 196 0.0705
22 ILE QG2 23 THR HA 5.00  # 319 0.1798
27 GLN QG 28 PHE H 5.00  # 280 0.4615 only 004, 2 protons
28 PHE QD 29 GLU H 5.40  # 230,254 0.0518
31 PRO HG2 32 SER H 5.00  # 318 0.0302


# long-range distances on turn side

 # BB/BB

# 11 PHE H 13 ASN HA 6.00  # 291 0.2707
11 PHE H 17 TYR H 5.40  # 295 0.0795 only 004
12 ALA HA 14 GLY H 4.50  # 258 0.0638
19 PHE HA 26 SER HA 4.00  # 31,32 0.5673 calibration peak

 # SC/BB

7 GLU HB2 19 PHE H 5.40  # 300 0.0692
9 ARG H 16 VAL QG1 5.00  # 273 0.1218
9 ARG H 16 VAL QG2 5.60  # 274 0.1525 slight ol
9 ARG H 17 TYR QD 5.00  # 170 0.0506
9 ARG H 18 TYR QD 5.00  # 278 0.0944
9 ARG H 18 TYR QE 5.40  # 279 0.0456
10 MET HA 16 VAL QG1 5.60  # 56 0.0743
10 MET HA 16 VAL QG2 5.00  # 57 0.1023
10 MET HA 17 TYR QD 4.00  # 162 0.2871 003 ol
10 MET H 17 TYR QE 4.50  # 150 0.0911
10 MET HA 17 TYR QE 4.00  # 146 0.1416 only 004
11 PHE H 15 THR HB 5.00  # 290 0.0816
11 PHE H 17 TYR QD 4.50  # 172,293 0.2639 003 ol
11 PHE H 17 TYR QE 4.00  # 151,292 0.1409
11 PHE HA 34 0YB H3 6.00  # 110 0.1241
11 PHE HA 17 TYR QE 4.00  # 145 0.2829 only 004
11 PHE HB3 13 ASN H 4.50  # 234 0.0911 only 004
11 PHE HB3 15 THR H 4.50  # 116,245 0.0735
11 PHE QD 15 THR HA 5.00  # 212 0.0780 only 004
12 ALA QB 14 GLY H 5.60  # 255 0.0558
15 THR H 17 TYR QE 6.00  # 247 0.0715 only 004
17 TYR QD 18 TYR H 4.00  # 171 0.4665 003 ol
17 TYR QD 19 PHE HA 4.50  # 164 0.0783
17 TYR QD 26 SER HA 4.00  # 165 0.1436
17 TYR QD 27 GLN H 4.00  # 173,312 0.1727
17 TYR QE 19 PHE H 5.50  # 307 0.0469
17 TYR QE 19 PHE HA 4.50  # 134,135 0.1109 only 004
19 PHE HA 26 SER HB2 4.50  # 126 0.0859 only 004
19 PHE HA 26 SER HB3 4.50  # 127 0.1009 only 004
19 PHE HB2 26 SER HA 4.50  # 95 0.0953
19 PHE HZ 24 ASN H 4.50  # 204 0.2778

 # SC/SC

9 ARG QB 17 TYR QD 5.00  # 153 0.0994 2 protons
9 ARG QB 17 TYR QE 5.00  # 52,136 0.1929 2 protons, 004 stronger
9 ARG QB 19 PHE QD 6.00  # 179 0.0863 2 protons
9 ARG HG2 17 TYR QD 4.50  # 156 0.1243
9 ARG HG2 17 TYR QE 4.00  # 137 0.3852 only 004
9 ARG HG3 17 TYR QE 4.00  # 138 0.0894 only 004
9 ARG HG2 19 PHE QD 5.00  # 178 0.0505
9 ARG HD2 17 TYR QE 5.00  # 93,141 0.1183 only 004
9 ARG HD3 17 TYR QE 5.60  # 142 0.1278 only 004
11 PHE QD 34 0YB H3 5.00  # 111,211 0.0633
11 PHE QD 17 TYR QD 4.00  # 166,218 0.2863
11 PHE HB2 15 THR HB 4.00  # 104 0.1967
11 PHE HB3 15 THR HB 4.00  # 105 0.1956
11 PHE QD 34 0YB H1 4.00  # 215 0.3949
11 PHE QD 34 0YB H5 4.00  # 82,207 0.2666
11 PHE QD 34 0YB H61 4.00  # 88,208 0.1513
11 PHE QD 34 0YB H62 4.50  # 103,210 0.1363 slight ol
11 PHE QD 15 THR HB 3.50  # 213 0.8367 only 004
11 PHE QD 15 THR QG2 5.00  # 68,208 0.2889 only 004
11 PHE QD 17 TYR HB3 4.50  # 209 0.0844 only 004
11 PHE QD 17 TYR QE 4.00  # 149,217 0.1437 only 004
11 PHE QD 28 PHE QE 4.00  # 219 0.1697 only 004
11 PHE QE 34 0YB H5 4.00  # 81,192 0.1938 only 004
11 PHE QE 15 THR HB 5.00  # 193 0.0660 only 004
11 PHE QE 15 THR QG2 5.00  # 191 0.1318 only 004
11 PHE QE 17 TYR QE 5.00  # 194 0.0745 only 004
11 PHE QE 28 PHE QD 5.60  # 231 0.0567 only 004
11 PHE HZ 34 0YB H5 4.50  # 174 0.0551 only 004
11 PHE HZ 34 0YB H61 5.20  # 175 0.0704 only 004
11 PHE HZ 34 0YB H62 4.50  # 176 0.0492 only 004
11 PHE HZ 28 PHE QE 5.00  # 177,203 0.0875 only 004
11 PHE HZ 28 PHE HZ 5.00  # 223 0.0417 only 004
34 0YB H2N 15 THR HB 4.50  # 243 0.0979
34 0YB H2N 15 THR QG2 5.00  # 69,237 0.1244
34 0YB CME 15 THR HB 5.60  # 76 0.0378
34 0YB CME 15 THR QG2 5.60  # 72,73 0.2902
34 0YB H3 15 THR QG2 5.00  # 66,108 0.1526
34 0YB H4 15 THR QG2 6.00  # 113 0.0648
34 0YB H5 15 THR HB 4.50  # 80 0.1330
15 THR QG2 17 TYR QD 5.60  # 67,157 0.0612
15 THR QG2 28 PHE QD 5.00  # 64,224 0.2566
15 THR QG2 28 PHE QE 5.00  # 63,199 0.3259
15 THR QG2 28 PHE HZ 5.60  # 62,222 0.0809
17 TYR HB2 28 PHE QD 4.00  # 91,225 0.1436
17 TYR HB3 28 PHE QD 4.00  # 92,226 0.2326 only 004
17 TYR HB3 28 PHE QE 4.00  # 200 0.1334
17 TYR QD 19 PHE HB3 5.60  # 158 0.0892
17 TYR QD 26 SER QB 4.00  # 122,159 0.2305 003 2 protons
17 TYR QD 26 SER HB3 4.00  # 124,160 0.2804 only 004
17 TYR QD 28 PHE QD 5.40  # 168,229 0.0591 only 004
17 TYR QD 28 PHE QE 4.50  # 167 0.0853 only 004
17 TYR QE 19 PHE QD 4.00  # 147,188 0.3808
17 TYR QE 19 PHE QE 5.40  # 148,189 0.0608 only 004
17 TYR QE 19 PHE HB3 4.50  # 139 0.4968 only 004
17 TYR QE 19 PHE HB2 4.00  # 94,140 0.5111 004 stronger
17 TYR QE 26 SER QB 4.50  # 120,143 0.0856 003 2 protons
17 TYR QE 26 SER HB3 4.00  # 123,144 0.1072 only 004
19 PHE QD 21 HIS HB3 4.00  # 180 0.3979
19 PHE QD 21 HIS HB2 4.50  # 181 0.1138
19 PHE QD 26 SER HB2 4.00  # 184 0.1433 only 004
19 PHE QD 26 SER HB3 4.00  # 185 0.3011 only 004
19 PHE QE 21 HIS HB3 4.00  # 182 0.5780
19 PHE QE 21 HIS HB2 4.00  # 183 0.2606
19 PHE QE 26 SER HB2 6.00  # 186 0.0576 only 004
19 PHE QE 26 SER HB3 4.50  # 187 0.0901 only 004


# long-range distances on beta sheet side

 # BB/BB

7 GLU H 19 PHE H 4.00  # 40,41 0.2841 calibration peak
7 GLU H 20 ASN HA 4.00  # 33 0.2583 calibration peak
8 LYS HA 19 PHE H 4.50  # 36 0.1199 calibration peak
9 ARG H 17 TYR H 4.00  # 42,43 0.1696 calibration peak
9 ARG H 18 TYR HA 4.00  # 35 0.2495 calibration peak
9 ARG H 19 PHE H 4.50  # 44,45 0.0568 calibration peak
18 TYR H 27 GLN H 4.00  # 46,47 0.2037 calibration peak, 003 slight ol
19 PHE HA 27 GLN H 4.00  # 39 0.1308 calibration peak
20 ASN H 26 SER HA 4.00  # 37,38 0.2075 calibration peak

 # SC/BB

# 4 PRO HA 22 ILE QD1 6.00  # 323 0.0343
5 GLY H 22 ILE QD1 5.60  # 331 0.0127 004 vw
5 GLY HA2 22 ILE QD1 5.00  # 321 0.2311
5 GLY HA3 22 ILE QD1 5.00  # 322 0.2852
6 TRP H 2 LEU QD1 6.00  # 341 0.0781
# 6 TRP HA 2 LEU QD2 5.60  # 337 0.0806 only 004
6 TRP HA 2 LEU QD1 6.00  # 338 0.0820
# 7 GLU H 2 LEU QD1 6.00  # 342 0.0764
# 7 GLU HA 2 LEU QD2 5.00  # 335 0.1575
7 GLU HA 2 LEU QD1 6.00  # 336 0.5095
8 LYS H 18 TYR QD 4.50  # 379 0.0687
# 8 LYS H 18 TYR QE 4.50  # 378 0.1173
# 19 PHE H 6 TRP HE3 4.00  # 405 0.2234
# 19 PHE HA 6 TRP HE3 4.50  # 403 0.0726
# 20 ASN H 6 TRP HE3 4.00  # 404 0.2516
20 ASN H 25 ALA QB 5.60  # 348 0.0777
25 ALA H 20 ASN HB2 4.00  # 382 0.2332
25 ALA H 20 ASN HB3 4.00  # 383 0.4822
# 27 GLN H 6 TRP HH2 4.50  # 393 0.0801
30 ARG H 18 TYR QD 5.60  # 377 0.0391

 # SC/SC

2 LEU HG 18 TYR QE 5.60  # 369 0.2079
2 LEU QD2 18 TYR QD 5.00  # 325,363 0.4965
2 LEU QD2 18 TYR QE 5.50  # 324,362 0.8334
2 LEU QD1 6 TRP HB3 5.00  # 332 0.1586
2 LEU QD1 18 TYR QD 4.50  # 340 0.5219
2 LEU QD1 18 TYR QE 5.60  # 339 0.4457
# 3 PRO HB2 6 TRP HD1 4.00  # 389 0.3532
# 3 PRO HG3 6 TRP HD1 4.80  # 350,388 0.1755
# 3 PRO HG2 6 TRP HD1 4.00  # 351 0.5777
# 3 PRO HD3 31 PRO HG2 6.00  # 317 0.0876
# 4 PRO HD2 6 TRP HD1 5.40  # 390 0.0618
# 4 PRO HD3 6 TRP HD1 6.00  # 391 0.0446
# 6 TRP HE1 3 PRO HB2 5.60  # 408 0.0338
# 6 TRP HE1 3 PRO HB3 5.00  # 411 0.0358
# 6 TRP HE1 3 PRO HG3 5.00  # 409 0.0484
# 6 TRP HE1 31 PRO HB3 5.60  # 406 0.0315
# 6 TRP HE1 31 PRO HB2 5.60  # 407 0.0641
# 6 TRP HD1 31 PRO HB2 5.00  # 326 0.0700
# 6 TRP HD1 31 PRO HG3 5.00  # 315 0.0614
# 6 TRP HE3 18 TYR QD 4.50  # 376 0.2013
# 6 TRP HE3 31 PRO HG3 4.50  # 316,395 0.1188
# 6 TRP HE3 31 PRO HG2 5.60  # 397 0.0347
# 6 TRP HE3 31 PRO HD3 5.40  # 402 0.1257
# 6 TRP HZ3 25 ALA QB 5.60  # 345,387 0.1086
# 6 TRP HH2 20 ASN HB2 4.50  # 384 0.0984
# 6 TRP HH2 20 ASN HB3 6.00  # 385 0.0809
# 6 TRP HH2 25 ALA QB 5.00  # 346,386 0.3081
# 6 TRP HZ2 25 ALA QB 5.00  # 401 0.1083
# 6 TRP HZ2 20 ASN HB2 4.50  # 394 0.1285
# 6 TRP HZ2 25 ALA QB 6.00  # 347 0.0584
# 6 TRP HZ2 31 PRO HB3 5.60  # 327,399 0.1495
# 6 TRP HZ2 31 PRO HB2 6.00  # 328,400 0.1125
# 6 TRP HZ2 31 PRO HG3 6.00  # 396 0.0902
# 6 TRP HZ2 31 PRO HG2 6.00  # 398 0.0391
18 TYR QD 30 ARG QB 5.00  # 368 0.1561 2 protons
18 TYR QE 30 ARG QB 5.00  # 367 0.3067 2 protons
18 TYR QE 30 ARG HG3 4.50  # 366 0.0790
18 TYR QD 31 PRO HG3 5.00  # 314,360 0.0456
18 TYR QD 31 PRO HG2 5.40  # 361 0.0251
18 TYR QE 31 PRO HG3 6.00  # 313 0.0492
18 TYR QD 31 PRO HD3 4.00  # 359,371 0.2232
18 TYR QE 31 PRO HD3 4.50  # 358,370 0.1610
20 ASN HB2 25 ALA QB 5.00  # 343 0.1968
23 THR HB 25 ALA QB 5.00  # 392 0.1719
23 THR HG1 25 ALA QB 5.00  # 344 0.3017 yes it is the OH

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