============================================================================= 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 -7.173 4.409 -4.069 -99.200 -91.000 HIS 22 0.900 -20.679 3.411 -2.466 -99.200 -91.000 TRP 30 1.040 -20.073 -2.171 2.042 -99.200 -91.000 TRP6 30 1.020 -19.554 0.131 2.057 -99.200 -91.000 PHE 38 1.000 -12.609 -4.109 -6.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3qA4 THR 1339 HA -0.01 -0.06 0.17 -0.75 4.39 3.74 2g3qA4 THR 1339 HB 0.00 -0.09 0.01 -0.04 4.32 4.21 2g3qA4 THR 1339 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2g3qA4 THR 1340 H -0.01 0.11 0.12 -0.55 8.28 7.96 2g3qA4 THR 1340 HA -0.03 0.34 0.92 -0.75 4.39 4.86 2g3qA4 THR 1340 HB -0.05 0.17 -0.05 -0.04 4.32 4.35 2g3qA4 THR 1340 HG23 -0.03 -0.06 0.02 -0.04 1.22 1.10 2g3qA4 PRO 1341 HA 0.01 0.10 0.40 -0.51 4.44 4.44 2g3qA4 PRO 1341 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 2g3qA4 PRO 1341 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2g3qA4 PRO 1341 HG2 -0.04 0.10 0.10 -0.04 2.03 2.15 2g3qA4 PRO 1341 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2g3qA4 PRO 1341 HD2 -0.07 0.10 0.23 -0.04 3.68 3.90 2g3qA4 PRO 1341 HD3 -0.03 0.29 0.24 -0.04 3.65 4.10 2g3qA4 LYS 1342 H -0.11 0.20 -0.15 -0.55 8.42 7.81 2g3qA4 LYS 1342 HA 0.08 0.09 0.35 -0.75 4.32 4.08 2g3qA4 LYS 1342 HB2 -0.24 0.00 0.00 -0.04 1.87 1.60 2g3qA4 LYS 1342 HB3 -0.58 0.04 0.03 -0.04 1.79 1.24 2g3qA4 LYS 1342 HG2 -0.87 0.03 0.02 -0.04 1.46 0.60 2g3qA4 LYS 1342 HG3 -0.39 -0.02 0.05 -0.04 1.46 1.06 2g3qA4 LYS 1342 HD2 -1.51 0.01 0.00 -0.04 1.69 0.15 2g3qA4 LYS 1342 HD3 -0.87 0.05 0.01 -0.04 1.68 0.83 2g3qA4 LYS 1342 HE2 -0.31 -0.03 -0.02 -0.04 2.99 2.60 2g3qA4 LYS 1342 HE3 -0.33 0.04 -0.00 -0.04 2.99 2.65 2g3qA4 SER 1343 H 0.01 0.19 -0.51 -0.55 8.46 7.60 2g3qA4 SER 1343 HA 0.09 0.12 0.62 -0.75 4.49 4.56 2g3qA4 SER 1343 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 2g3qA4 SER 1343 HB3 0.01 0.09 0.16 -0.04 3.93 4.16 2g3qA4 LEU 1344 H 0.04 0.44 0.06 -0.55 8.37 8.36 2g3qA4 LEU 1344 HA 0.04 0.06 0.37 -0.75 4.35 4.07 2g3qA4 LEU 1344 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 2g3qA4 LEU 1344 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 2g3qA4 LEU 1344 HG 0.02 0.11 -0.01 -0.04 1.64 1.71 2g3qA4 LEU 1344 HD13 0.01 0.00 -0.11 -0.04 0.93 0.80 2g3qA4 LEU 1344 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2g3qA4 ALA 1345 H 0.11 0.51 -0.29 -0.55 8.40 8.18 2g3qA4 ALA 1345 HA 0.09 0.03 0.40 -0.75 4.34 4.11 2g3qA4 ALA 1345 HB3 0.18 0.03 0.01 -0.04 1.41 1.58 2g3qA4 VAL 1346 H 0.16 0.31 -0.22 -0.55 8.24 7.93 2g3qA4 VAL 1346 HA 0.10 0.01 0.34 -0.75 4.13 3.82 2g3qA4 VAL 1346 HB 0.10 0.12 0.12 -0.04 2.12 2.42 2g3qA4 VAL 1346 HG13 0.08 -0.01 0.02 -0.04 0.97 1.02 2g3qA4 VAL 1346 HG23 0.20 0.06 0.05 -0.04 0.95 1.21 2g3qA4 GLU 1347 H 0.08 0.47 -0.31 -0.55 8.60 8.29 2g3qA4 GLU 1347 HA 0.05 0.00 0.38 -0.75 4.29 3.96 2g3qA4 GLU 1347 HB2 0.04 0.10 0.11 -0.04 2.09 2.31 2g3qA4 GLU 1347 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.97 2g3qA4 GLU 1347 HG2 0.04 0.22 0.01 -0.04 2.34 2.58 2g3qA4 GLU 1347 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 2g3qA4 GLU 1348 H 0.07 0.40 -0.35 -0.55 8.60 8.18 2g3qA4 GLU 1348 HA 0.04 0.07 0.41 -0.75 4.29 4.06 2g3qA4 GLU 1348 HB2 0.08 0.16 0.25 -0.04 2.09 2.53 2g3qA4 GLU 1348 HB3 0.07 -0.05 -0.05 -0.04 1.99 1.93 2g3qA4 GLU 1348 HG2 0.05 0.16 0.04 -0.04 2.34 2.55 2g3qA4 GLU 1348 HG3 0.05 -0.10 -0.00 -0.04 2.34 2.25 2g3qA4 LEU 1349 H 0.12 0.50 -0.04 -0.55 8.37 8.40 2g3qA4 LEU 1349 HA 0.35 0.02 0.30 -0.75 4.35 4.25 2g3qA4 LEU 1349 HB2 0.18 0.07 0.12 -0.04 1.64 1.97 2g3qA4 LEU 1349 HB3 0.50 -0.01 -0.11 -0.04 1.64 1.98 2g3qA4 LEU 1349 HG 0.29 -0.03 -0.02 -0.04 1.64 1.84 2g3qA4 LEU 1349 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 2g3qA4 LEU 1349 HD23 -0.18 -0.03 -0.16 -0.04 0.89 0.47 2g3qA4 SER 1350 H 0.11 0.52 -0.31 -0.55 8.46 8.24 2g3qA4 SER 1350 HA 0.06 0.23 0.29 -0.75 4.49 4.31 2g3qA4 SER 1350 HB2 0.06 -0.10 -0.01 -0.04 3.95 3.86 2g3qA4 SER 1350 HB3 0.04 0.16 0.04 -0.04 3.93 4.13 2g3qA4 GLY 1351 H 0.00 0.37 -0.70 -0.55 8.43 7.55 2g3qA4 GLY 1351 HA2 -0.05 0.08 0.68 -0.51 4.01 4.22 2g3qA4 GLY 1351 HA3 -0.02 -0.02 0.37 -0.51 4.01 3.82 2g3qA4 MET 1352 H -0.24 0.24 -0.52 -0.55 8.47 7.40 2g3qA4 MET 1352 HA -0.16 0.17 0.94 -0.75 4.52 4.71 2g3qA4 MET 1352 HB2 -0.81 -0.06 0.19 -0.04 2.15 1.42 2g3qA4 MET 1352 HB3 -0.25 -0.04 0.02 -0.04 2.03 1.72 2g3qA4 MET 1352 HG2 -0.05 0.05 -0.17 -0.04 2.63 2.42 2g3qA4 MET 1352 HG3 -0.05 0.29 -0.20 -0.04 2.56 2.56 2g3qA4 MET 1352 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.07 2g3qA4 GLY 1353 H -1.07 0.08 0.23 -0.55 8.43 7.13 2g3qA4 GLY 1353 HA2 -0.22 0.10 0.43 -0.51 4.01 3.81 2g3qA4 GLY 1353 HA3 -0.32 0.04 0.36 -0.51 4.01 3.58 2g3qA4 PHE 1354 H -0.66 0.11 0.23 -0.55 8.34 7.47 2g3qA4 PHE 1354 HA 0.01 0.19 0.79 -0.75 4.62 4.86 2g3qA4 PHE 1354 HB2 0.01 -0.01 -0.00 -0.04 3.15 3.11 2g3qA4 PHE 1354 HB3 0.02 0.08 0.06 -0.04 3.06 3.17 2g3qA4 PHE 1354 HD2 0.02 0.06 -0.28 -0.04 7.28 7.03 2g3qA4 PHE 1354 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2g3qA4 PHE 1354 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 2g3qA4 THR 1355 H 0.19 0.08 0.13 -0.55 8.28 8.13 2g3qA4 THR 1355 HA 0.07 0.30 0.73 -0.75 4.39 4.74 2g3qA4 THR 1355 HB 0.05 -0.13 0.22 -0.04 4.32 4.42 2g3qA4 THR 1355 HG23 0.05 0.06 0.02 -0.04 1.22 1.31 2g3qA4 GLU 1356 H 0.05 0.20 0.18 -0.55 8.60 8.50 2g3qA4 GLU 1356 HA 0.08 0.21 0.50 -0.75 4.29 4.33 2g3qA4 GLU 1356 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 2g3qA4 GLU 1356 HB3 0.04 0.02 0.03 -0.04 1.99 2.05 2g3qA4 GLU 1356 HG2 0.05 0.10 -0.04 -0.04 2.34 2.41 2g3qA4 GLU 1356 HG3 0.04 -0.01 0.08 -0.04 2.34 2.41 2g3qA4 GLU 1357 H 0.04 0.09 -0.05 -0.55 8.60 8.14 2g3qA4 GLU 1357 HA 0.06 0.13 0.46 -0.75 4.29 4.18 2g3qA4 GLU 1357 HB2 0.03 -0.07 0.14 -0.04 2.09 2.16 2g3qA4 GLU 1357 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 2g3qA4 GLU 1357 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 2g3qA4 GLU 1357 HG3 0.02 -0.07 0.08 -0.04 2.34 2.34 2g3qA4 GLU 1358 H 0.03 0.09 -0.09 -0.55 8.60 8.09 2g3qA4 GLU 1358 HA -0.03 0.09 0.33 -0.75 4.29 3.92 2g3qA4 GLU 1358 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 2g3qA4 GLU 1358 HB3 -0.04 0.14 0.02 -0.04 1.99 2.06 2g3qA4 GLU 1358 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2g3qA4 GLU 1358 HG3 0.03 -0.14 0.08 -0.04 2.34 2.28 2g3qA4 ALA 1359 H 0.02 0.10 -0.85 -0.55 8.40 7.13 2g3qA4 ALA 1359 HA -0.13 0.08 0.38 -0.75 4.34 3.91 2g3qA4 ALA 1359 HB3 0.08 0.06 0.07 -0.04 1.41 1.57 2g3qA4 HIS 1360 H 0.05 0.48 -0.08 -0.55 8.41 8.32 2g3qA4 HIS 1360 HA -0.22 -0.01 0.46 -0.75 4.63 4.11 2g3qA4 HIS 1360 HB2 -0.01 0.03 0.18 -0.04 3.26 3.42 2g3qA4 HIS 1360 HB3 -0.07 0.10 0.26 -0.04 3.20 3.45 2g3qA4 HIS 1360 HD2 0.18 -0.02 0.06 -0.04 6.97 7.14 2g3qA4 HIS 1360 HE1 0.05 0.01 -0.03 -0.04 7.75 7.74 2g3qA4 ASN 1361 H -0.14 0.52 -0.04 -0.55 8.53 8.32 2g3qA4 ASN 1361 HA -0.48 0.01 0.39 -0.75 4.76 3.93 2g3qA4 ASN 1361 HB2 -0.17 0.08 0.05 -0.04 2.88 2.79 2g3qA4 ASN 1361 HB3 -0.21 0.02 -0.00 -0.04 2.79 2.55 2g3qA4 ASN 1361 HD21 -0.04 0.14 -0.16 -0.04 7.03 6.93 2g3qA4 ASN 1361 HD22 0.02 -0.07 -0.07 -0.04 7.74 7.57 2g3qA4 ALA 1362 H -0.34 0.40 -0.35 -0.55 8.40 7.57 2g3qA4 ALA 1362 HA -1.26 0.05 0.32 -0.75 4.34 2.69 2g3qA4 ALA 1362 HB3 -0.30 0.05 0.08 -0.04 1.41 1.20 2g3qA4 LEU 1363 H -0.46 0.58 -0.19 -0.55 8.37 7.76 2g3qA4 LEU 1363 HA -0.33 0.02 0.35 -0.75 4.35 3.64 2g3qA4 LEU 1363 HB2 -0.89 0.13 0.20 -0.04 1.64 1.04 2g3qA4 LEU 1363 HB3 -0.46 -0.16 -0.01 -0.04 1.64 0.98 2g3qA4 LEU 1363 HG -0.18 0.12 0.04 -0.04 1.64 1.58 2g3qA4 LEU 1363 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.76 2g3qA4 LEU 1363 HD23 0.04 0.04 -0.26 -0.04 0.89 0.67 2g3qA4 GLU 1364 H -1.14 0.58 -0.02 -0.55 8.60 7.47 2g3qA4 GLU 1364 HA -1.52 -0.05 0.34 -0.75 4.29 2.31 2g3qA4 GLU 1364 HB2 -1.01 0.08 0.16 -0.04 2.09 1.28 2g3qA4 GLU 1364 HB3 -0.57 0.03 0.18 -0.04 1.99 1.59 2g3qA4 GLU 1364 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 2g3qA4 GLU 1364 HG3 -0.17 -0.01 0.01 -0.04 2.34 2.12 2g3qA4 LYS 1365 H -0.52 0.51 -0.07 -0.55 8.42 7.79 2g3qA4 LYS 1365 HA -0.18 -0.01 0.35 -0.75 4.32 3.72 2g3qA4 LYS 1365 HB2 -0.67 0.13 0.15 -0.04 1.87 1.43 2g3qA4 LYS 1365 HB3 -0.16 -0.03 -0.00 -0.04 1.79 1.55 2g3qA4 LYS 1365 HG2 -0.30 0.01 0.11 -0.04 1.46 1.25 2g3qA4 LYS 1365 HG3 -0.21 -0.02 0.00 -0.04 1.46 1.19 2g3qA4 LYS 1365 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.62 2g3qA4 LYS 1365 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 2g3qA4 LYS 1365 HE2 -0.06 0.00 0.00 -0.04 2.99 2.89 2g3qA4 LYS 1365 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 2g3qA4 CYS 1366 H -0.46 0.57 -0.12 -0.55 8.50 7.95 2g3qA4 CYS 1366 HA 0.00 -0.02 0.35 -0.75 4.58 4.16 2g3qA4 CYS 1366 HB2 0.02 -0.11 -0.00 -0.04 2.97 2.84 2g3qA4 CYS 1366 HB3 -0.16 0.13 0.03 -0.04 2.97 2.93 2g3qA4 ASN 1367 H -0.19 0.26 -1.04 -0.55 8.53 7.00 2g3qA4 ASN 1367 HA 0.01 0.07 0.33 -0.75 4.76 4.42 2g3qA4 ASN 1367 HB2 0.03 0.17 0.51 -0.04 2.88 3.55 2g3qA4 ASN 1367 HB3 0.06 -0.12 0.18 -0.04 2.79 2.87 2g3qA4 ASN 1367 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2g3qA4 ASN 1367 HD22 0.01 -0.07 -0.03 -0.04 7.74 7.61 2g3qA4 TRP 1368 H -0.28 0.37 0.03 -0.55 7.97 7.54 2g3qA4 TRP 1368 HA -0.05 -0.18 0.03 -0.75 4.62 3.66 2g3qA4 TRP 1368 HB2 -0.02 0.08 -0.18 -0.04 3.23 3.07 2g3qA4 TRP 1368 HB3 -0.01 -0.08 0.05 -0.04 3.23 3.15 2g3qA4 TRP 1368 HD1 -0.03 0.06 -0.04 -0.04 7.22 7.17 2g3qA4 TRP 1368 HE1 -0.03 0.01 0.01 -0.04 10.20 10.15 2g3qA4 TRP 1368 HE3 -0.00 -0.02 -0.06 -0.04 7.59 7.46 2g3qA4 TRP 1368 HZ2 0.13 0.01 0.01 -0.04 7.44 7.55 2g3qA4 TRP 1368 HZ3 0.06 0.15 0.11 -0.04 7.13 7.41 2g3qA4 TRP 1368 HH2 0.24 0.00 0.02 -0.04 7.19 7.42 2g3qA4 ASP 1369 H -0.01 0.18 -0.11 -0.55 8.40 7.91 2g3qA4 ASP 1369 HA 0.10 0.08 0.61 -0.75 4.63 4.67 2g3qA4 ASP 1369 HB2 0.06 0.37 -0.32 -0.04 2.71 2.78 2g3qA4 ASP 1369 HB3 0.02 -0.03 -0.14 -0.04 2.70 2.51 2g3qA4 LEU 1370 H 0.07 0.23 0.08 -0.55 8.37 8.21 2g3qA4 LEU 1370 HA 0.05 0.10 0.36 -0.75 4.35 4.12 2g3qA4 LEU 1370 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 2g3qA4 LEU 1370 HB3 0.05 -0.10 0.20 -0.04 1.64 1.76 2g3qA4 LEU 1370 HG 0.06 0.06 0.01 -0.04 1.64 1.73 2g3qA4 LEU 1370 HD13 0.06 -0.00 -0.23 -0.04 0.93 0.72 2g3qA4 LEU 1370 HD23 0.08 -0.03 0.05 -0.04 0.89 0.95 2g3qA4 GLU 1371 H 0.04 0.16 0.04 -0.55 8.60 8.31 2g3qA4 GLU 1371 HA 0.05 0.08 0.33 -0.75 4.29 4.00 2g3qA4 GLU 1371 HB2 0.03 0.08 0.02 -0.04 2.09 2.18 2g3qA4 GLU 1371 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 2g3qA4 GLU 1371 HG2 0.03 -0.11 0.02 -0.04 2.34 2.24 2g3qA4 GLU 1371 HG3 0.03 0.09 -0.18 -0.04 2.34 2.24 2g3qA4 ALA 1372 H 0.03 0.01 -0.59 -0.55 8.40 7.31 2g3qA4 ALA 1372 HA 0.04 0.08 0.38 -0.75 4.34 4.08 2g3qA4 ALA 1372 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 2g3qA4 ALA 1373 H -0.00 0.46 -0.21 -0.55 8.40 8.10 2g3qA4 ALA 1373 HA -0.06 0.10 0.38 -0.75 4.34 4.01 2g3qA4 ALA 1373 HB3 -0.11 -0.00 0.04 -0.04 1.41 1.29 2g3qA4 THR 1374 H 0.02 0.61 0.05 -0.55 8.28 8.41 2g3qA4 THR 1374 HA -0.04 0.03 0.35 -0.75 4.39 3.98 2g3qA4 THR 1374 HB 0.08 0.05 0.05 -0.04 4.32 4.45 2g3qA4 THR 1374 HG23 0.22 0.01 -0.10 -0.04 1.22 1.31 2g3qA4 ASN 1375 H 0.04 0.41 -0.48 -0.55 8.53 7.95 2g3qA4 ASN 1375 HA 0.02 0.06 0.51 -0.75 4.76 4.60 2g3qA4 ASN 1375 HB2 0.03 -0.03 0.08 -0.04 2.88 2.92 2g3qA4 ASN 1375 HB3 0.03 0.12 0.13 -0.04 2.79 3.03 2g3qA4 ASN 1375 HD21 0.02 0.16 -0.15 -0.04 7.03 7.02 2g3qA4 ASN 1375 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 2g3qA4 PHE 1376 H 0.10 0.22 -0.43 -0.55 8.34 7.67 2g3qA4 PHE 1376 HA -0.08 -0.11 0.46 -0.75 4.62 4.14 2g3qA4 PHE 1376 HB2 -0.11 0.18 0.24 -0.04 3.15 3.42 2g3qA4 PHE 1376 HB3 -0.16 0.08 0.15 -0.04 3.06 3.09 2g3qA4 PHE 1376 HD2 -0.11 0.05 -0.16 -0.04 7.28 7.01 2g3qA4 PHE 1376 HE2 -0.09 0.13 -0.08 -0.04 7.38 7.30 2g3qA4 PHE 1376 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.12 2g3qA4 LEU 1377 H -0.05 0.38 -0.36 -0.55 8.37 7.80 2g3qA4 LEU 1377 HA -0.06 0.11 0.38 -0.75 4.35 4.02 2g3qA4 LEU 1377 HB2 -0.43 0.12 0.03 -0.04 1.64 1.32 2g3qA4 LEU 1377 HB3 -0.20 -0.02 -0.03 -0.04 1.64 1.34 2g3qA4 LEU 1377 HG -1.23 -0.11 -0.10 -0.04 1.64 0.16 2g3qA4 LEU 1377 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.71 2g3qA4 LEU 1377 HD23 -0.28 -0.01 -0.17 -0.04 0.89 0.39 2g3qA4 LEU 1378 H -0.04 0.07 -0.60 -0.55 8.37 7.26 2g3qA4 LEU 1378 HA 0.00 0.05 0.53 -0.75 4.35 4.19 2g3qA4 LEU 1378 HB2 -0.01 -0.00 0.24 -0.04 1.64 1.82 2g3qA4 LEU 1378 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 2g3qA4 LEU 1378 HG 0.04 0.35 0.22 -0.04 1.64 2.20 2g3qA4 LEU 1378 HD13 0.04 -0.05 -0.03 -0.04 0.93 0.85 2g3qA4 LEU 1378 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 2g3qA4 ASP 1379 H -0.08 0.42 0.13 -0.55 8.40 8.32 2g3qA4 ASP 1379 HA -0.07 0.10 0.70 -0.75 4.63 4.61 2g3qA4 ASP 1379 HB2 -0.06 -0.05 0.08 -0.04 2.71 2.64 2g3qA4 ASP 1379 HB3 -0.11 -0.07 0.17 -0.04 2.70 2.66 2g3qA4 SER 1380 H -0.28 0.00 0.13 -0.55 8.46 7.77 2g3qA4 SER 1380 HA -0.36 -0.06 0.36 -0.75 4.49 3.67 2g3qA4 SER 1380 HB2 -1.37 0.10 0.24 -0.04 3.95 2.87 2g3qA4 SER 1380 HB3 -1.78 -0.12 0.13 -0.04 3.93 2.12 2g3qA4 ALA 1381 H -0.41 -0.03 0.06 -0.55 8.40 7.48 2g3qA4 ALA 1381 HA -0.11 0.27 0.52 -0.75 4.34 4.26 2g3qA4 ALA 1381 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.28