============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 16 1.000 -7.601 4.873 -3.821 -99.200 -91.000 HIS 22 0.900 -20.027 4.855 -0.882 -99.200 -91.000 TRP 30 1.040 -20.328 -1.802 1.893 -99.200 -91.000 TRP6 30 1.020 -19.737 0.481 1.911 -99.200 -91.000 PHE 38 1.000 -12.937 -2.238 -8.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3qA9 THR 1339 HA -0.02 -0.06 0.17 -0.75 4.39 3.73 2g3qA9 THR 1339 HB -0.01 0.01 0.05 -0.04 4.32 4.33 2g3qA9 THR 1339 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2g3qA9 THR 1340 H -0.04 0.05 0.09 -0.55 8.28 7.84 2g3qA9 THR 1340 HA -0.06 0.15 0.42 -0.75 4.39 4.14 2g3qA9 THR 1340 HB -0.07 0.09 0.14 -0.04 4.32 4.44 2g3qA9 THR 1340 HG23 -0.05 -0.02 0.07 -0.04 1.22 1.17 2g3qA9 PRO 1341 HA -0.04 0.17 0.50 -0.51 4.44 4.56 2g3qA9 PRO 1341 HB2 -0.07 0.08 0.02 -0.04 2.28 2.27 2g3qA9 PRO 1341 HB3 -0.05 0.11 0.14 -0.04 2.02 2.18 2g3qA9 PRO 1341 HG2 -0.20 -0.05 0.17 -0.04 2.03 1.91 2g3qA9 PRO 1341 HG3 -0.10 0.12 0.12 -0.04 2.03 2.13 2g3qA9 PRO 1341 HD2 -0.13 0.04 0.27 -0.04 3.68 3.82 2g3qA9 PRO 1341 HD3 -0.08 0.25 0.24 -0.04 3.65 4.03 2g3qA9 LYS 1342 H -0.26 0.18 0.04 -0.55 8.42 7.82 2g3qA9 LYS 1342 HA -0.33 0.13 0.37 -0.75 4.32 3.75 2g3qA9 LYS 1342 HB2 -0.49 -0.05 0.07 -0.04 1.87 1.37 2g3qA9 LYS 1342 HB3 -1.26 0.05 0.01 -0.04 1.79 0.55 2g3qA9 LYS 1342 HG2 -1.95 0.06 0.06 -0.04 1.46 -0.42 2g3qA9 LYS 1342 HG3 -0.67 -0.03 0.10 -0.04 1.46 0.82 2g3qA9 LYS 1342 HD2 -1.04 0.01 0.01 -0.04 1.69 0.63 2g3qA9 LYS 1342 HD3 -1.00 0.05 0.02 -0.04 1.68 0.71 2g3qA9 LYS 1342 HE2 -0.30 0.04 0.02 -0.04 2.99 2.71 2g3qA9 LYS 1342 HE3 -0.36 0.00 0.04 -0.04 2.99 2.64 2g3qA9 SER 1343 H -0.12 0.04 -0.44 -0.55 8.46 7.40 2g3qA9 SER 1343 HA 0.01 0.13 0.57 -0.75 4.49 4.45 2g3qA9 SER 1343 HB2 -0.03 -0.01 0.01 -0.04 3.95 3.88 2g3qA9 SER 1343 HB3 -0.03 0.06 -0.01 -0.04 3.93 3.92 2g3qA9 LEU 1344 H -0.03 0.36 -0.18 -0.55 8.37 7.97 2g3qA9 LEU 1344 HA 0.01 0.02 0.34 -0.75 4.35 3.96 2g3qA9 LEU 1344 HB2 -0.01 0.15 0.04 -0.04 1.64 1.78 2g3qA9 LEU 1344 HB3 -0.01 -0.02 0.19 -0.04 1.64 1.77 2g3qA9 LEU 1344 HG 0.01 -0.06 -0.25 -0.04 1.64 1.30 2g3qA9 LEU 1344 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2g3qA9 LEU 1344 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 2g3qA9 ALA 1345 H 0.04 0.57 -0.28 -0.55 8.40 8.19 2g3qA9 ALA 1345 HA 0.05 0.04 0.42 -0.75 4.34 4.09 2g3qA9 ALA 1345 HB3 0.12 0.02 -0.00 -0.04 1.41 1.52 2g3qA9 VAL 1346 H 0.09 0.30 -0.22 -0.55 8.24 7.86 2g3qA9 VAL 1346 HA 0.08 0.03 0.29 -0.75 4.13 3.77 2g3qA9 VAL 1346 HB 0.06 0.09 0.11 -0.04 2.12 2.33 2g3qA9 VAL 1346 HG13 0.09 -0.03 -0.00 -0.04 0.97 0.99 2g3qA9 VAL 1346 HG23 0.02 0.06 0.03 -0.04 0.95 1.02 2g3qA9 GLU 1347 H 0.04 0.49 -0.41 -0.55 8.60 8.17 2g3qA9 GLU 1347 HA 0.02 0.02 0.45 -0.75 4.29 4.02 2g3qA9 GLU 1347 HB2 0.01 0.15 0.14 -0.04 2.09 2.35 2g3qA9 GLU 1347 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 2g3qA9 GLU 1347 HG2 0.02 0.18 -0.01 -0.04 2.34 2.49 2g3qA9 GLU 1347 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.18 2g3qA9 GLU 1348 H 0.02 0.55 -0.06 -0.55 8.60 8.57 2g3qA9 GLU 1348 HA -0.01 0.05 0.44 -0.75 4.29 4.02 2g3qA9 GLU 1348 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 2g3qA9 GLU 1348 HB3 0.03 0.05 0.10 -0.04 1.99 2.12 2g3qA9 GLU 1348 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 2g3qA9 GLU 1348 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 2g3qA9 LEU 1349 H 0.04 0.49 -0.33 -0.55 8.37 8.03 2g3qA9 LEU 1349 HA -0.01 0.05 0.48 -0.75 4.35 4.11 2g3qA9 LEU 1349 HB2 0.13 0.09 0.05 -0.04 1.64 1.88 2g3qA9 LEU 1349 HB3 0.43 -0.06 0.04 -0.04 1.64 2.02 2g3qA9 LEU 1349 HG 0.10 0.22 -0.01 -0.04 1.64 1.91 2g3qA9 LEU 1349 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 2g3qA9 LEU 1349 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.97 2g3qA9 SER 1350 H -0.03 0.29 -0.59 -0.55 8.46 7.59 2g3qA9 SER 1350 HA -0.10 0.32 0.54 -0.75 4.49 4.50 2g3qA9 SER 1350 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 2g3qA9 SER 1350 HB3 -0.02 0.23 0.14 -0.04 3.93 4.23 2g3qA9 GLY 1351 H -0.10 0.30 -0.42 -0.55 8.43 7.66 2g3qA9 GLY 1351 HA2 -0.09 0.11 0.59 -0.51 4.01 4.12 2g3qA9 GLY 1351 HA3 -0.07 0.02 0.28 -0.51 4.01 3.72 2g3qA9 MET 1352 H -0.34 0.19 -0.58 -0.55 8.47 7.19 2g3qA9 MET 1352 HA -0.15 0.10 0.57 -0.75 4.52 4.29 2g3qA9 MET 1352 HB2 -1.25 0.06 0.18 -0.04 2.15 1.09 2g3qA9 MET 1352 HB3 -0.22 -0.01 0.00 -0.04 2.03 1.76 2g3qA9 MET 1352 HG2 -0.17 0.07 0.11 -0.04 2.63 2.60 2g3qA9 MET 1352 HG3 -0.00 -0.07 0.05 -0.04 2.56 2.50 2g3qA9 MET 1352 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 2g3qA9 GLY 1353 H -0.83 -0.02 0.09 -0.55 8.43 7.13 2g3qA9 GLY 1353 HA2 -0.11 0.05 0.20 -0.51 4.01 3.63 2g3qA9 GLY 1353 HA3 -0.06 0.11 0.48 -0.51 4.01 4.02 2g3qA9 PHE 1354 H -0.70 0.06 0.22 -0.55 8.34 7.37 2g3qA9 PHE 1354 HA 0.02 0.13 0.84 -0.75 4.62 4.86 2g3qA9 PHE 1354 HB2 0.02 -0.05 -0.02 -0.04 3.15 3.06 2g3qA9 PHE 1354 HB3 0.02 0.11 0.03 -0.04 3.06 3.18 2g3qA9 PHE 1354 HD2 0.02 0.05 -0.25 -0.04 7.28 7.06 2g3qA9 PHE 1354 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 2g3qA9 PHE 1354 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.26 2g3qA9 THR 1355 H 0.14 0.12 0.16 -0.55 8.28 8.15 2g3qA9 THR 1355 HA 0.05 0.17 0.41 -0.75 4.39 4.27 2g3qA9 THR 1355 HB 0.05 -0.09 0.20 -0.04 4.32 4.44 2g3qA9 THR 1355 HG23 0.05 0.05 0.10 -0.04 1.22 1.38 2g3qA9 GLU 1356 H 0.06 0.18 0.19 -0.55 8.60 8.49 2g3qA9 GLU 1356 HA 0.10 0.24 0.43 -0.75 4.29 4.30 2g3qA9 GLU 1356 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 2g3qA9 GLU 1356 HB3 0.09 0.02 0.04 -0.04 1.99 2.11 2g3qA9 GLU 1356 HG2 0.04 0.13 0.01 -0.04 2.34 2.49 2g3qA9 GLU 1356 HG3 0.04 -0.05 0.13 -0.04 2.34 2.42 2g3qA9 GLU 1357 H 0.07 0.04 -0.22 -0.55 8.60 7.95 2g3qA9 GLU 1357 HA 0.06 0.12 0.42 -0.75 4.29 4.13 2g3qA9 GLU 1357 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 2g3qA9 GLU 1357 HB3 0.04 -0.06 0.10 -0.04 1.99 2.02 2g3qA9 GLU 1357 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2g3qA9 GLU 1357 HG3 -0.01 0.03 -0.24 -0.04 2.34 2.08 2g3qA9 GLU 1358 H 0.07 0.09 -0.14 -0.55 8.60 8.06 2g3qA9 GLU 1358 HA -0.01 0.06 0.34 -0.75 4.29 3.93 2g3qA9 GLU 1358 HB2 0.11 0.07 0.01 -0.04 2.09 2.25 2g3qA9 GLU 1358 HB3 -0.03 0.12 -0.01 -0.04 1.99 2.03 2g3qA9 GLU 1358 HG2 0.06 -0.15 0.08 -0.04 2.34 2.29 2g3qA9 GLU 1358 HG3 0.06 0.08 0.05 -0.04 2.34 2.50 2g3qA9 ALA 1359 H 0.13 0.33 -0.46 -0.55 8.40 7.86 2g3qA9 ALA 1359 HA 0.02 0.06 0.35 -0.75 4.34 4.01 2g3qA9 ALA 1359 HB3 0.21 0.04 -0.00 -0.04 1.41 1.62 2g3qA9 HIS 1360 H 0.10 0.38 -0.37 -0.55 8.41 7.97 2g3qA9 HIS 1360 HA -0.12 0.00 0.46 -0.75 4.63 4.22 2g3qA9 HIS 1360 HB2 0.01 0.19 0.22 -0.04 3.26 3.65 2g3qA9 HIS 1360 HB3 -0.06 0.04 0.19 -0.04 3.20 3.33 2g3qA9 HIS 1360 HD2 -0.27 -0.05 -0.16 -0.04 6.97 6.45 2g3qA9 HIS 1360 HE1 0.19 -0.02 -0.03 -0.04 7.75 7.85 2g3qA9 ASN 1361 H -0.05 0.52 -0.02 -0.55 8.53 8.44 2g3qA9 ASN 1361 HA -0.21 -0.00 0.41 -0.75 4.76 4.20 2g3qA9 ASN 1361 HB2 -0.17 0.10 0.10 -0.04 2.88 2.87 2g3qA9 ASN 1361 HB3 -0.19 -0.01 0.00 -0.04 2.79 2.55 2g3qA9 ASN 1361 HD21 -0.05 0.20 -0.04 -0.04 7.03 7.09 2g3qA9 ASN 1361 HD22 -0.06 -0.10 -0.06 -0.04 7.74 7.48 2g3qA9 ALA 1362 H -0.31 0.51 -0.20 -0.55 8.40 7.86 2g3qA9 ALA 1362 HA -1.33 0.02 0.33 -0.75 4.34 2.61 2g3qA9 ALA 1362 HB3 -0.31 0.04 0.10 -0.04 1.41 1.20 2g3qA9 LEU 1363 H -0.32 0.52 -0.27 -0.55 8.37 7.76 2g3qA9 LEU 1363 HA -0.20 0.10 0.31 -0.75 4.35 3.80 2g3qA9 LEU 1363 HB2 -0.43 0.22 0.21 -0.04 1.64 1.60 2g3qA9 LEU 1363 HB3 -0.39 -0.10 -0.04 -0.04 1.64 1.07 2g3qA9 LEU 1363 HG -0.04 -0.01 -0.05 -0.04 1.64 1.50 2g3qA9 LEU 1363 HD13 0.07 0.06 -0.18 -0.04 0.93 0.83 2g3qA9 LEU 1363 HD23 0.16 -0.04 -0.52 -0.04 0.89 0.44 2g3qA9 GLU 1364 H -0.91 0.61 -0.01 -0.55 8.60 7.74 2g3qA9 GLU 1364 HA -1.67 -0.06 0.34 -0.75 4.29 2.15 2g3qA9 GLU 1364 HB2 -0.87 0.10 0.18 -0.04 2.09 1.45 2g3qA9 GLU 1364 HB3 -0.42 0.02 0.20 -0.04 1.99 1.75 2g3qA9 GLU 1364 HG2 -0.26 -0.05 0.05 -0.04 2.34 2.04 2g3qA9 GLU 1364 HG3 -0.10 -0.01 0.01 -0.04 2.34 2.20 2g3qA9 LYS 1365 H -0.38 0.53 -0.03 -0.55 8.42 7.98 2g3qA9 LYS 1365 HA -0.14 -0.00 0.36 -0.75 4.32 3.79 2g3qA9 LYS 1365 HB2 -0.25 0.05 0.13 -0.04 1.87 1.76 2g3qA9 LYS 1365 HB3 -0.28 0.06 0.08 -0.04 1.79 1.60 2g3qA9 LYS 1365 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 2g3qA9 LYS 1365 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2g3qA9 LYS 1365 HD2 0.08 0.02 -0.16 -0.04 1.69 1.59 2g3qA9 LYS 1365 HD3 -0.01 0.02 -0.20 -0.04 1.68 1.44 2g3qA9 LYS 1365 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.94 2g3qA9 LYS 1365 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2g3qA9 CYS 1366 H -0.26 0.53 -0.14 -0.55 8.50 8.08 2g3qA9 CYS 1366 HA -0.01 -0.01 0.37 -0.75 4.58 4.18 2g3qA9 CYS 1366 HB2 -0.11 0.11 0.03 -0.04 2.97 2.96 2g3qA9 CYS 1366 HB3 -0.00 -0.18 0.02 -0.04 2.97 2.76 2g3qA9 ASN 1367 H -0.15 0.31 -0.92 -0.55 8.53 7.22 2g3qA9 ASN 1367 HA 0.02 0.08 0.33 -0.75 4.76 4.44 2g3qA9 ASN 1367 HB2 0.04 0.17 0.59 -0.04 2.88 3.64 2g3qA9 ASN 1367 HB3 0.07 -0.11 0.21 -0.04 2.79 2.91 2g3qA9 ASN 1367 HD21 0.05 -0.06 0.03 -0.04 7.03 7.01 2g3qA9 ASN 1367 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 2g3qA9 TRP 1368 H -0.28 0.39 0.03 -0.55 7.97 7.57 2g3qA9 TRP 1368 HA -0.04 -0.13 -0.09 -0.75 4.62 3.60 2g3qA9 TRP 1368 HB2 -0.02 0.09 -0.27 -0.04 3.23 3.00 2g3qA9 TRP 1368 HB3 -0.03 -0.08 0.14 -0.04 3.23 3.23 2g3qA9 TRP 1368 HD1 -0.01 0.05 -0.07 -0.04 7.22 7.15 2g3qA9 TRP 1368 HE1 0.01 0.01 0.01 -0.04 10.20 10.19 2g3qA9 TRP 1368 HE3 -0.08 0.01 0.01 -0.04 7.59 7.48 2g3qA9 TRP 1368 HZ2 0.09 0.00 0.01 -0.04 7.44 7.50 2g3qA9 TRP 1368 HZ3 -0.27 0.26 0.14 -0.04 7.13 7.21 2g3qA9 TRP 1368 HH2 -0.64 -0.01 0.00 -0.04 7.19 6.49 2g3qA9 ASP 1369 H 0.02 0.24 -0.65 -0.55 8.40 7.46 2g3qA9 ASP 1369 HA 0.09 0.14 0.77 -0.75 4.63 4.88 2g3qA9 ASP 1369 HB2 0.03 0.09 -0.11 -0.04 2.71 2.68 2g3qA9 ASP 1369 HB3 0.04 -0.25 -0.06 -0.04 2.70 2.40 2g3qA9 LEU 1370 H 0.06 0.21 0.13 -0.55 8.37 8.23 2g3qA9 LEU 1370 HA 0.06 0.15 0.42 -0.75 4.35 4.23 2g3qA9 LEU 1370 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 2g3qA9 LEU 1370 HB3 0.05 -0.09 0.19 -0.04 1.64 1.75 2g3qA9 LEU 1370 HG 0.05 0.00 -0.18 -0.04 1.64 1.48 2g3qA9 LEU 1370 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2g3qA9 LEU 1370 HD23 0.04 0.02 -0.01 -0.04 0.89 0.89 2g3qA9 GLU 1371 H 0.04 0.16 0.08 -0.55 8.60 8.33 2g3qA9 GLU 1371 HA 0.05 0.10 0.36 -0.75 4.29 4.05 2g3qA9 GLU 1371 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 2g3qA9 GLU 1371 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 2g3qA9 GLU 1371 HG2 0.03 0.08 -0.20 -0.04 2.34 2.21 2g3qA9 GLU 1371 HG3 0.03 0.08 -0.03 -0.04 2.34 2.38 2g3qA9 ALA 1372 H 0.04 0.02 -0.53 -0.55 8.40 7.38 2g3qA9 ALA 1372 HA 0.04 0.08 0.37 -0.75 4.34 4.08 2g3qA9 ALA 1372 HB3 0.03 0.04 -0.02 -0.04 1.41 1.41 2g3qA9 ALA 1373 H 0.03 0.27 -0.44 -0.55 8.40 7.70 2g3qA9 ALA 1373 HA -0.04 0.06 0.27 -0.75 4.34 3.88 2g3qA9 ALA 1373 HB3 -0.02 0.05 0.06 -0.04 1.41 1.45 2g3qA9 THR 1374 H 0.07 0.53 -0.06 -0.55 8.28 8.27 2g3qA9 THR 1374 HA 0.11 0.05 0.38 -0.75 4.39 4.17 2g3qA9 THR 1374 HB 0.08 0.06 0.08 -0.04 4.32 4.50 2g3qA9 THR 1374 HG23 0.15 0.00 -0.08 -0.04 1.22 1.25 2g3qA9 ASN 1375 H 0.05 0.53 -0.24 -0.55 8.53 8.32 2g3qA9 ASN 1375 HA 0.02 0.01 0.38 -0.75 4.76 4.41 2g3qA9 ASN 1375 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 2g3qA9 ASN 1375 HB3 0.04 0.09 0.14 -0.04 2.79 3.02 2g3qA9 ASN 1375 HD21 0.04 0.15 -0.17 -0.04 7.03 7.01 2g3qA9 ASN 1375 HD22 -0.01 -0.06 -0.07 -0.04 7.74 7.56 2g3qA9 PHE 1376 H 0.12 0.28 -0.65 -0.55 8.34 7.55 2g3qA9 PHE 1376 HA -0.07 -0.11 0.51 -0.75 4.62 4.20 2g3qA9 PHE 1376 HB2 -0.08 0.11 0.19 -0.04 3.15 3.33 2g3qA9 PHE 1376 HB3 -0.13 0.14 0.22 -0.04 3.06 3.26 2g3qA9 PHE 1376 HD2 -0.10 0.05 -0.14 -0.04 7.28 7.04 2g3qA9 PHE 1376 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.16 2g3qA9 PHE 1376 HZ -0.06 -0.05 -0.09 -0.04 7.32 7.08 2g3qA9 LEU 1377 H -0.00 0.44 -0.03 -0.55 8.37 8.23 2g3qA9 LEU 1377 HA -0.10 0.13 0.32 -0.75 4.35 3.94 2g3qA9 LEU 1377 HB2 -0.48 0.07 0.08 -0.04 1.64 1.27 2g3qA9 LEU 1377 HB3 -0.51 -0.03 -0.02 -0.04 1.64 1.04 2g3qA9 LEU 1377 HG -2.31 -0.09 -0.08 -0.04 1.64 -0.87 2g3qA9 LEU 1377 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 2g3qA9 LEU 1377 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.49 2g3qA9 LEU 1378 H -0.06 0.12 -0.76 -0.55 8.37 7.13 2g3qA9 LEU 1378 HA -0.03 0.05 0.50 -0.75 4.35 4.13 2g3qA9 LEU 1378 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 2g3qA9 LEU 1378 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.50 2g3qA9 LEU 1378 HG 0.02 0.34 -0.03 -0.04 1.64 1.93 2g3qA9 LEU 1378 HD13 0.03 -0.06 -0.10 -0.04 0.93 0.76 2g3qA9 LEU 1378 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 2g3qA9 ASP 1379 H -0.09 0.51 0.08 -0.55 8.40 8.35 2g3qA9 ASP 1379 HA -0.08 0.09 0.68 -0.75 4.63 4.56 2g3qA9 ASP 1379 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.63 2g3qA9 ASP 1379 HB3 -0.11 -0.01 0.21 -0.04 2.70 2.75 2g3qA9 SER 1380 H -0.29 0.07 0.19 -0.55 8.46 7.88 2g3qA9 SER 1380 HA -0.37 -0.15 0.37 -0.75 4.49 3.60 2g3qA9 SER 1380 HB2 -1.55 0.11 0.28 -0.04 3.95 2.76 2g3qA9 SER 1380 HB3 -1.77 -0.06 0.01 -0.04 3.93 2.06 2g3qA9 ALA 1381 H -0.21 0.00 0.15 -0.55 8.40 7.80 2g3qA9 ALA 1381 HA -0.10 -0.04 0.21 -0.75 4.34 3.66 2g3qA9 ALA 1381 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27