============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 4 1.000 -20.107 61.200 5.050 -99.200 -91.000 HIS 7 0.900 -13.458 62.024 9.660 -99.200 -91.000 TYR 38 0.840 8.218 42.980 33.561 -99.200 -91.000 PHE 39 1.000 4.084 40.773 37.545 -99.200 -91.000 PHE 71 1.000 -10.927 52.026 7.114 -99.200 -91.000 PHE 85 1.000 1.846 45.419 22.551 -99.200 -91.000 TYR 94 0.840 14.701 52.812 32.586 -99.200 -91.000 PHE 116 1.000 14.451 76.762 36.003 -99.200 -91.000 HIS 150 0.900 4.757 79.814 33.475 -99.200 -91.000 PHE 174 1.000 18.537 73.506 42.921 -99.200 -91.000 PHE 199 1.000 -5.085 98.419 34.845 -99.200 -91.000 PHE 224 1.000 22.758 76.723 41.239 -99.200 -91.000 PHE 230 1.000 22.878 71.112 40.012 -99.200 -91.000 TRP 279 1.040 -9.384 42.618 0.588 -99.200 -91.000 TRP6 279 1.020 -9.786 43.460 2.787 -99.200 -91.000 HIS 285 0.900 2.184 44.871 5.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x0cA1 ILE 1352 HA 0.02 -0.08 0.22 -0.75 4.18 3.59 2x0cA1 ILE 1352 HB 0.02 -0.02 -0.02 -0.04 1.89 1.82 2x0cA1 ILE 1352 HG12 0.00 -0.00 0.02 -0.04 1.49 1.48 2x0cA1 ILE 1352 HG13 0.01 -0.02 -0.12 -0.04 1.21 1.03 2x0cA1 ILE 1352 HG23 0.01 0.01 0.02 -0.04 0.93 0.92 2x0cA1 ILE 1352 HD13 0.00 0.00 -0.03 -0.04 0.88 0.82 2x0cA1 ASP 1353 H 0.04 0.07 0.15 -0.55 8.40 8.11 2x0cA1 ASP 1353 HA 0.05 0.20 0.41 -0.75 4.63 4.54 2x0cA1 ASP 1353 HB2 0.13 0.05 0.17 -0.04 2.71 3.02 2x0cA1 ASP 1353 HB3 0.07 0.08 0.16 -0.04 2.70 2.97 2x0cA1 PRO 1354 HA -0.05 0.17 0.35 -0.51 4.44 4.39 2x0cA1 PRO 1354 HB2 -0.37 0.02 0.02 -0.04 2.28 1.90 2x0cA1 PRO 1354 HB3 -0.13 0.10 0.12 -0.04 2.02 2.07 2x0cA1 PRO 1354 HG2 -0.25 -0.01 0.10 -0.04 2.03 1.83 2x0cA1 PRO 1354 HG3 -0.09 0.09 0.10 -0.04 2.03 2.09 2x0cA1 PRO 1354 HD2 0.09 0.07 0.27 -0.04 3.68 4.06 2x0cA1 PRO 1354 HD3 0.00 0.26 0.23 -0.04 3.65 4.11 2x0cA1 PHE 1355 H 0.19 0.13 -0.18 -0.55 8.34 7.93 2x0cA1 PHE 1355 HA 0.07 0.12 0.54 -0.75 4.62 4.60 2x0cA1 PHE 1355 HB2 0.03 0.02 0.11 -0.04 3.15 3.26 2x0cA1 PHE 1355 HB3 0.04 0.02 0.05 -0.04 3.06 3.13 2x0cA1 PHE 1355 HD2 0.01 -0.02 0.05 -0.04 7.28 7.28 2x0cA1 PHE 1355 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 2x0cA1 PHE 1355 HZ -0.01 0.03 0.01 -0.04 7.32 7.30 2x0cA1 THR 1356 H 0.16 0.09 -0.13 -0.55 8.28 7.85 2x0cA1 THR 1356 HA 0.10 0.12 0.47 -0.75 4.39 4.33 2x0cA1 THR 1356 HB 0.03 0.07 0.08 -0.04 4.32 4.46 2x0cA1 THR 1356 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 2x0cA1 LYS 1357 H 0.04 0.41 -0.23 -0.55 8.42 8.09 2x0cA1 LYS 1357 HA 0.02 0.05 0.24 -0.75 4.32 3.88 2x0cA1 LYS 1357 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 2x0cA1 LYS 1357 HB3 0.01 -0.03 -0.11 -0.04 1.79 1.62 2x0cA1 LYS 1357 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 2x0cA1 LYS 1357 HG3 0.01 0.25 -0.20 -0.04 1.46 1.47 2x0cA1 LYS 1357 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.52 2x0cA1 LYS 1357 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.53 2x0cA1 LYS 1357 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.87 2x0cA1 LYS 1357 HE3 -0.00 0.32 -0.07 -0.04 2.99 3.20 2x0cA1 HIS 1358 H 0.10 0.52 -0.24 -0.55 8.41 8.24 2x0cA1 HIS 1358 HA -0.01 0.01 0.50 -0.75 4.63 4.38 2x0cA1 HIS 1358 HB2 -0.10 0.13 0.17 -0.04 3.26 3.43 2x0cA1 HIS 1358 HB3 0.01 0.05 0.09 -0.04 3.20 3.31 2x0cA1 HIS 1358 HD2 0.06 0.01 -0.18 -0.04 6.97 6.81 2x0cA1 HIS 1358 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2x0cA1 GLY 1359 H 0.17 0.61 -0.11 -0.55 8.43 8.55 2x0cA1 GLY 1359 HA2 0.15 -0.04 0.52 -0.51 4.01 4.13 2x0cA1 GLY 1359 HA3 0.23 0.09 0.30 -0.51 4.01 4.12 2x0cA1 GLN 1360 H 0.06 0.66 -0.10 -0.55 8.47 8.53 2x0cA1 GLN 1360 HA 0.08 0.03 0.47 -0.75 4.36 4.18 2x0cA1 GLN 1360 HB2 0.02 0.08 0.13 -0.04 2.15 2.33 2x0cA1 GLN 1360 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 2x0cA1 GLN 1360 HG2 0.04 0.03 0.04 -0.04 2.40 2.47 2x0cA1 GLN 1360 HG3 0.03 0.11 0.06 -0.04 2.39 2.54 2x0cA1 GLN 1360 HE21 -0.02 -0.08 -0.03 -0.04 6.97 6.80 2x0cA1 GLN 1360 HE22 -0.02 0.48 -0.07 -0.04 7.69 8.04 2x0cA1 LYS 1361 H -0.05 0.56 -0.15 -0.55 8.42 8.23 2x0cA1 LYS 1361 HA -0.05 -0.00 0.53 -0.75 4.32 4.05 2x0cA1 LYS 1361 HB2 -0.05 0.06 0.13 -0.04 1.87 1.96 2x0cA1 LYS 1361 HB3 -0.18 0.12 0.19 -0.04 1.79 1.88 2x0cA1 LYS 1361 HG2 -0.09 -0.03 -0.17 -0.04 1.46 1.13 2x0cA1 LYS 1361 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.37 2x0cA1 LYS 1361 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2x0cA1 LYS 1361 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2x0cA1 LYS 1361 HE2 -0.11 0.02 -0.03 -0.04 2.99 2.83 2x0cA1 LYS 1361 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2x0cA1 GLU 1362 H -0.19 0.63 -0.07 -0.55 8.60 8.43 2x0cA1 GLU 1362 HA -0.13 -0.01 0.49 -0.75 4.29 3.89 2x0cA1 GLU 1362 HB2 -0.10 0.18 0.14 -0.04 2.09 2.27 2x0cA1 GLU 1362 HB3 -0.12 -0.05 0.01 -0.04 1.99 1.79 2x0cA1 GLU 1362 HG2 -0.38 0.14 0.12 -0.04 2.34 2.18 2x0cA1 GLU 1362 HG3 -0.10 -0.10 0.06 -0.04 2.34 2.17 2x0cA1 CYS 1363 H -0.02 0.40 -0.28 -0.55 8.50 8.05 2x0cA1 CYS 1363 HA -0.07 0.01 0.49 -0.75 4.58 4.26 2x0cA1 CYS 1363 HB2 0.02 0.19 0.17 -0.04 2.97 3.31 2x0cA1 CYS 1363 HB3 0.01 -0.02 -0.03 -0.04 2.97 2.88 2x0cA1 ASP 1364 H -0.03 0.57 -0.02 -0.55 8.40 8.37 2x0cA1 ASP 1364 HA -0.03 -0.00 0.49 -0.75 4.63 4.34 2x0cA1 ASP 1364 HB2 -0.03 0.06 0.20 -0.04 2.71 2.90 2x0cA1 ASP 1364 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.61 2x0cA1 ASN 1365 H -0.05 0.84 -0.03 -0.55 8.53 8.75 2x0cA1 ASN 1365 HA -0.03 -0.01 0.47 -0.75 4.76 4.44 2x0cA1 ASN 1365 HB2 -0.06 0.11 0.15 -0.04 2.88 3.04 2x0cA1 ASN 1365 HB3 -0.04 -0.06 0.00 -0.04 2.79 2.66 2x0cA1 ASN 1365 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.86 2x0cA1 ASN 1365 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 2x0cA1 ALA 1366 H -0.05 0.64 -0.16 -0.55 8.40 8.28 2x0cA1 ALA 1366 HA -0.04 -0.03 0.45 -0.75 4.34 3.96 2x0cA1 ALA 1366 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 2x0cA1 LEU 1367 H -0.04 0.63 -0.09 -0.55 8.37 8.32 2x0cA1 LEU 1367 HA -0.04 -0.02 0.37 -0.75 4.35 3.91 2x0cA1 LEU 1367 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 2x0cA1 LEU 1367 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.55 2x0cA1 LEU 1367 HG -0.04 0.14 0.06 -0.04 1.64 1.76 2x0cA1 LEU 1367 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2x0cA1 LEU 1367 HD23 -0.05 -0.01 0.07 -0.04 0.89 0.85 2x0cA1 ARG 1368 H -0.03 0.63 -0.13 -0.55 8.46 8.38 2x0cA1 ARG 1368 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 2x0cA1 ARG 1368 HB2 -0.02 0.18 0.20 -0.04 1.90 2.22 2x0cA1 ARG 1368 HB3 -0.02 0.03 -0.02 -0.04 1.80 1.75 2x0cA1 ARG 1368 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 2x0cA1 ARG 1368 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2x0cA1 ARG 1368 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 2x0cA1 ARG 1368 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 2x0cA1 GLN 1369 H -0.02 0.64 -0.08 -0.55 8.47 8.46 2x0cA1 GLN 1369 HA -0.02 -0.03 0.54 -0.75 4.36 4.10 2x0cA1 GLN 1369 HB2 -0.03 0.18 0.22 -0.04 2.15 2.49 2x0cA1 GLN 1369 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.91 2x0cA1 GLN 1369 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.31 2x0cA1 GLN 1369 HG3 -0.02 0.04 0.09 -0.04 2.39 2.45 2x0cA1 GLN 1369 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.79 2x0cA1 GLN 1369 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2x0cA1 LEU 1370 H -0.03 0.57 -0.13 -0.55 8.37 8.24 2x0cA1 LEU 1370 HA -0.02 0.00 0.46 -0.75 4.35 4.05 2x0cA1 LEU 1370 HB2 -0.03 0.11 0.10 -0.04 1.64 1.77 2x0cA1 LEU 1370 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.53 2x0cA1 LEU 1370 HG -0.04 0.29 0.03 -0.04 1.64 1.88 2x0cA1 LEU 1370 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 2x0cA1 LEU 1370 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2x0cA1 GLU 1371 H -0.02 0.50 -0.09 -0.55 8.60 8.45 2x0cA1 GLU 1371 HA -0.01 0.02 0.53 -0.75 4.29 4.06 2x0cA1 GLU 1371 HB2 -0.02 0.13 0.17 -0.04 2.09 2.34 2x0cA1 GLU 1371 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 2x0cA1 GLU 1371 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 2x0cA1 GLU 1371 HG3 -0.02 0.09 0.09 -0.04 2.34 2.46 2x0cA1 THR 1372 H -0.01 0.52 -0.15 -0.55 8.28 8.10 2x0cA1 THR 1372 HA -0.01 0.02 0.52 -0.75 4.39 4.17 2x0cA1 THR 1372 HB -0.01 0.11 0.21 -0.04 4.32 4.58 2x0cA1 THR 1372 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2x0cA1 VAL 1373 H -0.01 0.57 -0.09 -0.55 8.24 8.17 2x0cA1 VAL 1373 HA -0.00 0.01 0.13 -0.75 4.13 3.52 2x0cA1 VAL 1373 HB -0.00 0.07 0.14 -0.04 2.12 2.29 2x0cA1 VAL 1373 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2x0cA1 VAL 1373 HG23 0.01 -0.03 0.08 -0.04 0.95 0.97 2x0cA1 ARG 1374 H -0.00 0.49 -0.34 -0.55 8.46 8.06 2x0cA1 ARG 1374 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2x0cA1 ARG 1374 HB2 -0.01 0.19 0.13 -0.04 1.90 2.17 2x0cA1 ARG 1374 HB3 -0.00 0.12 -0.05 -0.04 1.80 1.83 2x0cA1 ARG 1374 HG2 0.00 -0.06 0.01 -0.04 1.67 1.58 2x0cA1 ARG 1374 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.60 2x0cA1 ARG 1374 HD2 -0.00 0.05 -0.15 -0.04 3.22 3.08 2x0cA1 ARG 1374 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 2x0cA1 GLU 1375 H -0.00 0.44 -0.36 -0.55 8.60 8.13 2x0cA1 GLU 1375 HA 0.00 0.01 0.49 -0.75 4.29 4.04 2x0cA1 GLU 1375 HB2 -0.00 0.10 0.08 -0.04 2.09 2.22 2x0cA1 GLU 1375 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.93 2x0cA1 GLU 1375 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 2x0cA1 GLU 1375 HG3 -0.00 0.17 0.14 -0.04 2.34 2.60 2x0cA1 LEU 1376 H 0.00 0.45 -0.30 -0.55 8.37 7.97 2x0cA1 LEU 1376 HA -0.00 0.01 0.35 -0.75 4.35 3.95 2x0cA1 LEU 1376 HB2 0.01 0.13 0.04 -0.04 1.64 1.78 2x0cA1 LEU 1376 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.57 2x0cA1 LEU 1376 HG -0.00 0.08 0.10 -0.04 1.64 1.77 2x0cA1 LEU 1376 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 2x0cA1 LEU 1376 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.82 2x0cA1 LEU 1377 H 0.01 0.49 -0.51 -0.55 8.37 7.82 2x0cA1 LEU 1377 HA 0.02 0.12 0.65 -0.75 4.35 4.39 2x0cA1 LEU 1377 HB2 0.02 0.14 0.02 -0.04 1.64 1.78 2x0cA1 LEU 1377 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 2x0cA1 LEU 1377 HG 0.03 -0.03 -0.10 -0.04 1.64 1.50 2x0cA1 LEU 1377 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 2x0cA1 LEU 1377 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2x0cA1 GLU 1378 H 0.01 0.57 -0.30 -0.55 8.60 8.33 2x0cA1 GLU 1378 HA 0.01 0.05 0.46 -0.75 4.29 4.06 2x0cA1 GLU 1378 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 2x0cA1 GLU 1378 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2x0cA1 GLU 1378 HG2 0.01 0.02 0.12 -0.04 2.34 2.44 2x0cA1 GLU 1378 HG3 0.00 -0.07 0.02 -0.04 2.34 2.26 2x0cA1 ASN 1379 H 0.02 0.15 -0.25 -0.55 8.53 7.90 2x0cA1 ASN 1379 HA 0.03 0.24 0.65 -0.75 4.76 4.92 2x0cA1 ASN 1379 HB2 0.02 -0.00 -0.22 -0.04 2.88 2.63 2x0cA1 ASN 1379 HB3 0.02 -0.07 0.10 -0.04 2.79 2.79 2x0cA1 ASN 1379 HD21 0.02 0.00 -0.04 -0.04 7.03 6.98 2x0cA1 ASN 1379 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.64 2x0cA1 PRO 1380 HA 0.04 0.06 0.48 -0.51 4.44 4.52 2x0cA1 PRO 1380 HB2 0.16 -0.05 0.11 -0.04 2.28 2.46 2x0cA1 PRO 1380 HB3 0.08 0.08 0.14 -0.04 2.02 2.29 2x0cA1 PRO 1380 HG2 0.06 -0.04 0.05 -0.04 2.03 2.06 2x0cA1 PRO 1380 HG3 0.04 0.19 0.08 -0.04 2.03 2.30 2x0cA1 PRO 1380 HD2 0.05 0.04 0.03 -0.04 3.68 3.77 2x0cA1 PRO 1380 HD3 0.03 0.25 -0.36 -0.04 3.65 3.54 2x0cA1 VAL 1381 H 0.04 0.15 0.30 -0.55 8.24 8.19 2x0cA1 VAL 1381 HA 0.20 0.18 0.68 -0.75 4.13 4.45 2x0cA1 VAL 1381 HB 0.07 -0.12 0.25 -0.04 2.12 2.29 2x0cA1 VAL 1381 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 2x0cA1 VAL 1381 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 2x0cA1 GLN 1382 H -0.10 0.24 0.18 -0.55 8.47 8.25 2x0cA1 GLN 1382 HA -0.29 0.09 0.55 -0.75 4.36 3.96 2x0cA1 GLN 1382 HB2 -0.13 -0.04 -0.00 -0.04 2.15 1.94 2x0cA1 GLN 1382 HB3 -0.17 0.12 0.07 -0.04 2.02 2.00 2x0cA1 GLN 1382 HG2 -0.02 -0.04 -0.42 -0.04 2.40 1.88 2x0cA1 GLN 1382 HG3 -0.04 -0.03 -0.09 -0.04 2.39 2.19 2x0cA1 GLN 1382 HE21 0.01 0.21 -0.29 -0.04 6.97 6.87 2x0cA1 GLN 1382 HE22 0.00 -0.08 -0.31 -0.04 7.69 7.26 2x0cA1 PRO 1383 HA -0.66 0.05 0.60 -0.51 4.44 3.91 2x0cA1 PRO 1383 HB2 -0.14 0.17 0.01 -0.04 2.28 2.28 2x0cA1 PRO 1383 HB3 -0.15 0.03 0.13 -0.04 2.02 1.99 2x0cA1 PRO 1383 HG2 -0.14 0.04 0.01 -0.04 2.03 1.90 2x0cA1 PRO 1383 HG3 -0.08 0.06 0.06 -0.04 2.03 2.03 2x0cA1 PRO 1383 HD2 -0.23 0.09 0.17 -0.04 3.68 3.66 2x0cA1 PRO 1383 HD3 -0.38 0.12 0.13 -0.04 3.65 3.48 2x0cA1 ILE 1384 H -0.13 0.04 0.24 -0.55 8.25 7.85 2x0cA1 ILE 1384 HA -0.09 0.13 0.50 -0.75 4.18 3.96 2x0cA1 ILE 1384 HB -0.05 -0.08 0.16 -0.04 1.89 1.88 2x0cA1 ILE 1384 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 2x0cA1 ILE 1384 HG13 -0.05 0.02 0.00 -0.04 1.21 1.14 2x0cA1 ILE 1384 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 2x0cA1 ILE 1384 HD13 -0.05 0.11 -0.09 -0.04 0.88 0.81 2x0cA1 ASN 1385 H -0.06 0.10 0.10 -0.55 8.53 8.12 2x0cA1 ASN 1385 HA -0.04 0.21 0.69 -0.75 4.76 4.87 2x0cA1 ASN 1385 HB2 -0.03 -0.12 0.15 -0.04 2.88 2.85 2x0cA1 ASN 1385 HB3 -0.03 0.16 -0.21 -0.04 2.79 2.67 2x0cA1 ASN 1385 HD21 -0.04 0.02 -0.16 -0.04 7.03 6.82 2x0cA1 ASN 1385 HD22 -0.03 0.06 -0.13 -0.04 7.74 7.60 2x0cA1 ASP 1386 H -0.02 0.12 0.11 -0.55 8.40 8.06 2x0cA1 ASP 1386 HA -0.01 0.33 0.95 -0.75 4.63 5.15 2x0cA1 ASP 1386 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.70 2x0cA1 ASP 1386 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 2x0cA1 MET 1387 H -0.01 0.02 -0.15 -0.55 8.47 7.78 2x0cA1 MET 1387 HA 0.00 0.02 0.47 -0.75 4.52 4.25 2x0cA1 MET 1387 HB2 -0.03 -0.01 -0.01 -0.04 2.15 2.06 2x0cA1 MET 1387 HB3 -0.03 0.09 -0.14 -0.04 2.03 1.91 2x0cA1 MET 1387 HG2 -0.02 0.00 -0.05 -0.04 2.63 2.52 2x0cA1 MET 1387 HG3 -0.02 -0.07 -0.03 -0.04 2.56 2.39 2x0cA1 MET 1387 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 2x0cA1 SER 1388 H 0.03 0.03 0.21 -0.55 8.46 8.19 2x0cA1 SER 1388 HA 0.07 0.26 0.62 -0.75 4.49 4.68 2x0cA1 SER 1388 HB2 0.12 0.08 0.21 -0.04 3.95 4.31 2x0cA1 SER 1388 HB3 0.07 0.13 0.18 -0.04 3.93 4.27 2x0cA1 TYR 1389 H 0.18 0.27 0.17 -0.55 8.29 8.37 2x0cA1 TYR 1389 HA -0.07 0.13 0.37 -0.75 4.56 4.24 2x0cA1 TYR 1389 HB2 -0.06 0.09 0.13 -0.04 3.06 3.18 2x0cA1 TYR 1389 HB3 -0.12 0.05 0.12 -0.04 2.98 2.99 2x0cA1 TYR 1389 HD2 -0.45 -0.00 -0.10 -0.04 7.15 6.57 2x0cA1 TYR 1389 HE2 -0.24 0.06 -0.02 -0.04 6.85 6.60 2x0cA1 PHE 1390 H 0.26 0.16 -0.07 -0.55 8.34 8.14 2x0cA1 PHE 1390 HA 0.01 0.14 0.53 -0.75 4.62 4.54 2x0cA1 PHE 1390 HB2 0.05 0.02 0.08 -0.04 3.15 3.26 2x0cA1 PHE 1390 HB3 0.02 0.01 -0.02 -0.04 3.06 3.02 2x0cA1 PHE 1390 HD2 0.07 0.00 0.01 -0.04 7.28 7.32 2x0cA1 PHE 1390 HE2 0.05 0.04 -0.23 -0.04 7.38 7.19 2x0cA1 PHE 1390 HZ 0.05 0.03 -0.17 -0.04 7.32 7.19 2x0cA1 GLY 1391 H 0.09 0.06 -0.29 -0.55 8.43 7.73 2x0cA1 GLY 1391 HA2 0.02 0.06 0.45 -0.51 4.01 4.03 2x0cA1 GLY 1391 HA3 0.01 0.02 0.24 -0.51 4.01 3.76 2x0cA1 CYS 1392 H -0.14 0.49 -0.28 -0.55 8.50 8.02 2x0cA1 CYS 1392 HA -0.14 -0.00 0.50 -0.75 4.58 4.18 2x0cA1 CYS 1392 HB2 -0.45 0.18 0.14 -0.04 2.97 2.80 2x0cA1 CYS 1392 HB3 -0.27 0.06 -0.01 -0.04 2.97 2.72 2x0cA1 LEU 1393 H -0.32 0.47 -0.07 -0.55 8.37 7.90 2x0cA1 LEU 1393 HA -0.24 0.05 0.42 -0.75 4.35 3.83 2x0cA1 LEU 1393 HB2 -0.41 0.08 0.09 -0.04 1.64 1.36 2x0cA1 LEU 1393 HB3 -0.14 0.05 0.15 -0.04 1.64 1.66 2x0cA1 LEU 1393 HG -0.01 -0.03 -0.21 -0.04 1.64 1.36 2x0cA1 LEU 1393 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.81 2x0cA1 LEU 1393 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 2x0cA1 ASP 1394 H -0.02 0.73 -0.04 -0.55 8.40 8.52 2x0cA1 ASP 1394 HA 0.01 0.02 0.49 -0.75 4.63 4.39 2x0cA1 ASP 1394 HB2 0.00 0.10 0.18 -0.04 2.71 2.96 2x0cA1 ASP 1394 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 2x0cA1 SER 1395 H -0.08 0.47 -0.30 -0.55 8.46 8.01 2x0cA1 SER 1395 HA -0.04 -0.01 0.43 -0.75 4.49 4.12 2x0cA1 SER 1395 HB2 -0.05 0.06 0.13 -0.04 3.95 4.04 2x0cA1 SER 1395 HB3 -0.11 0.11 0.17 -0.04 3.93 4.06 2x0cA1 VAL 1396 H -0.18 0.56 -0.11 -0.55 8.24 7.96 2x0cA1 VAL 1396 HA -0.41 0.00 0.45 -0.75 4.13 3.41 2x0cA1 VAL 1396 HB -0.25 0.11 0.20 -0.04 2.12 2.13 2x0cA1 VAL 1396 HG13 -0.29 -0.02 -0.14 -0.04 0.97 0.48 2x0cA1 VAL 1396 HG23 -0.63 0.03 0.01 -0.04 0.95 0.32 2x0cA1 MET 1397 H -0.06 0.64 -0.10 -0.55 8.47 8.40 2x0cA1 MET 1397 HA 0.02 0.01 0.42 -0.75 4.52 4.22 2x0cA1 MET 1397 HB2 0.00 0.09 0.15 -0.04 2.15 2.35 2x0cA1 MET 1397 HB3 0.02 -0.06 -0.00 -0.04 2.03 1.94 2x0cA1 MET 1397 HG2 -0.01 0.20 0.02 -0.04 2.63 2.81 2x0cA1 MET 1397 HG3 0.02 -0.05 -0.00 -0.04 2.56 2.49 2x0cA1 MET 1397 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 2x0cA1 GLU 1398 H -0.01 0.57 -0.14 -0.55 8.60 8.48 2x0cA1 GLU 1398 HA 0.02 0.00 0.41 -0.75 4.29 3.97 2x0cA1 GLU 1398 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 2x0cA1 GLU 1398 HB3 0.00 0.07 0.18 -0.04 1.99 2.20 2x0cA1 GLU 1398 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.10 2x0cA1 GLU 1398 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 2x0cA1 ASN 1399 H 0.03 0.75 -0.00 -0.55 8.53 8.76 2x0cA1 ASN 1399 HA 0.06 -0.05 0.54 -0.75 4.76 4.55 2x0cA1 ASN 1399 HB2 0.13 0.14 0.17 -0.04 2.88 3.28 2x0cA1 ASN 1399 HB3 0.18 0.04 0.13 -0.04 2.79 3.09 2x0cA1 ASN 1399 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.86 2x0cA1 ASN 1399 HD22 -0.01 0.23 -0.17 -0.04 7.74 7.75 2x0cA1 SER 1400 H 0.13 0.61 -0.24 -0.55 8.46 8.42 2x0cA1 SER 1400 HA 0.10 0.01 0.51 -0.75 4.49 4.35 2x0cA1 SER 1400 HB2 0.12 -0.08 0.07 -0.04 3.95 4.02 2x0cA1 SER 1400 HB3 0.28 0.14 0.12 -0.04 3.93 4.42 2x0cA1 LYS 1401 H 0.05 0.47 -0.09 -0.55 8.42 8.30 2x0cA1 LYS 1401 HA 0.03 0.04 0.69 -0.75 4.32 4.33 2x0cA1 LYS 1401 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 2x0cA1 LYS 1401 HB3 0.02 -0.07 0.05 -0.04 1.79 1.76 2x0cA1 LYS 1401 HG2 0.03 -0.05 0.04 -0.04 1.46 1.43 2x0cA1 LYS 1401 HG3 0.03 0.21 0.15 -0.04 1.46 1.81 2x0cA1 LYS 1401 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2x0cA1 LYS 1401 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2x0cA1 LYS 1401 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2x0cA1 LYS 1401 HE3 0.03 0.14 -0.04 -0.04 2.99 3.08 2x0cA1 VAL 1402 H 0.03 0.56 -0.01 -0.55 8.24 8.27 2x0cA1 VAL 1402 HA 0.02 0.01 0.39 -0.75 4.13 3.79 2x0cA1 VAL 1402 HB 0.03 0.09 0.16 -0.04 2.12 2.36 2x0cA1 VAL 1402 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2x0cA1 VAL 1402 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 2x0cA1 LEU 1403 H 0.03 0.68 -0.12 -0.55 8.37 8.42 2x0cA1 LEU 1403 HA -0.00 -0.02 0.47 -0.75 4.35 4.05 2x0cA1 LEU 1403 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2x0cA1 LEU 1403 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 2x0cA1 LEU 1403 HG -0.03 -0.03 -0.26 -0.04 1.64 1.27 2x0cA1 LEU 1403 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.90 2x0cA1 LEU 1403 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 2x0cA1 GLY 1404 H 0.01 0.58 -0.15 -0.55 8.43 8.32 2x0cA1 GLY 1404 HA2 0.01 -0.01 0.42 -0.51 4.01 3.92 2x0cA1 GLY 1404 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 2x0cA1 GLU 1405 H 0.01 0.49 -0.26 -0.55 8.60 8.29 2x0cA1 GLU 1405 HA 0.02 0.03 0.49 -0.75 4.29 4.07 2x0cA1 GLU 1405 HB2 0.01 0.18 0.15 -0.04 2.09 2.38 2x0cA1 GLU 1405 HB3 0.01 -0.07 -0.04 -0.04 1.99 1.85 2x0cA1 GLU 1405 HG2 0.01 0.17 0.08 -0.04 2.34 2.56 2x0cA1 GLU 1405 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2x0cA1 ALA 1406 H 0.01 0.59 -0.01 -0.55 8.40 8.44 2x0cA1 ALA 1406 HA 0.00 -0.01 0.54 -0.75 4.34 4.12 2x0cA1 ALA 1406 HB3 -0.01 0.07 0.11 -0.04 1.41 1.53 2x0cA1 MET 1407 H 0.01 0.65 -0.21 -0.55 8.47 8.38 2x0cA1 MET 1407 HA 0.03 -0.01 0.42 -0.75 4.52 4.20 2x0cA1 MET 1407 HB2 0.02 0.14 0.15 -0.04 2.15 2.42 2x0cA1 MET 1407 HB3 0.03 -0.06 0.01 -0.04 2.03 1.97 2x0cA1 MET 1407 HG2 0.00 -0.06 0.02 -0.04 2.63 2.55 2x0cA1 MET 1407 HG3 -0.01 0.06 0.03 -0.04 2.56 2.61 2x0cA1 MET 1407 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 2x0cA1 THR 1408 H 0.03 0.48 -0.15 -0.55 8.28 8.09 2x0cA1 THR 1408 HA 0.05 0.01 0.49 -0.75 4.39 4.18 2x0cA1 THR 1408 HB 0.02 0.15 0.18 -0.04 4.32 4.64 2x0cA1 THR 1408 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.15 2x0cA1 GLY 1409 H 0.04 0.48 -0.24 -0.55 8.43 8.16 2x0cA1 GLY 1409 HA2 0.06 -0.03 0.27 -0.51 4.01 3.80 2x0cA1 GLY 1409 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 2x0cA1 ILE 1410 H 0.06 0.51 -0.20 -0.55 8.25 8.06 2x0cA1 ILE 1410 HA 0.12 -0.00 0.36 -0.75 4.18 3.91 2x0cA1 ILE 1410 HB 0.08 0.14 0.16 -0.04 1.89 2.23 2x0cA1 ILE 1410 HG12 -0.19 -0.06 -0.12 -0.04 1.49 1.09 2x0cA1 ILE 1410 HG13 -0.05 0.13 -0.12 -0.04 1.21 1.14 2x0cA1 ILE 1410 HG23 0.18 -0.02 -0.18 -0.04 0.93 0.87 2x0cA1 ILE 1410 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2x0cA1 SER 1411 H 0.17 0.53 -0.09 -0.55 8.46 8.52 2x0cA1 SER 1411 HA 0.49 0.03 0.39 -0.75 4.49 4.65 2x0cA1 SER 1411 HB2 0.15 0.12 0.19 -0.04 3.95 4.37 2x0cA1 SER 1411 HB3 0.17 -0.04 0.03 -0.04 3.93 4.06 2x0cA1 GLN 1412 H 0.12 0.64 -0.09 -0.55 8.47 8.59 2x0cA1 GLN 1412 HA 0.03 0.01 0.28 -0.75 4.36 3.93 2x0cA1 GLN 1412 HB2 0.06 0.04 0.08 -0.04 2.15 2.29 2x0cA1 GLN 1412 HB3 0.04 -0.06 -0.05 -0.04 2.02 1.91 2x0cA1 GLN 1412 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 2x0cA1 GLN 1412 HG3 0.03 0.15 0.08 -0.04 2.39 2.60 2x0cA1 GLN 1412 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2x0cA1 GLN 1412 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2x0cA1 ASN 1413 H 0.17 0.63 -0.11 -0.55 8.53 8.67 2x0cA1 ASN 1413 HA 0.10 -0.03 0.63 -0.75 4.76 4.71 2x0cA1 ASN 1413 HB2 0.26 0.24 0.13 -0.04 2.88 3.47 2x0cA1 ASN 1413 HB3 0.21 0.05 0.07 -0.04 2.79 3.08 2x0cA1 ASN 1413 HD21 0.07 -0.08 -0.05 -0.04 7.03 6.93 2x0cA1 ASN 1413 HD22 0.10 0.24 -0.01 -0.04 7.74 8.04 2x0cA1 ALA 1414 H 0.29 0.56 -0.15 -0.55 8.40 8.55 2x0cA1 ALA 1414 HA -0.23 0.03 0.51 -0.75 4.34 3.88 2x0cA1 ALA 1414 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.32 2x0cA1 LYS 1415 H 0.29 0.60 -0.15 -0.55 8.42 8.61 2x0cA1 LYS 1415 HA 0.34 0.07 0.52 -0.75 4.32 4.50 2x0cA1 LYS 1415 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.81 2x0cA1 LYS 1415 HB3 0.01 0.08 0.16 -0.04 1.79 2.00 2x0cA1 LYS 1415 HG2 -0.03 -0.00 -0.25 -0.04 1.46 1.14 2x0cA1 LYS 1415 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 2x0cA1 LYS 1415 HD2 -0.41 -0.03 -0.00 -0.04 1.69 1.20 2x0cA1 LYS 1415 HD3 -0.16 -0.01 -0.02 -0.04 1.68 1.46 2x0cA1 LYS 1415 HE2 -0.20 -0.04 -0.01 -0.04 2.99 2.70 2x0cA1 LYS 1415 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.79 2x0cA1 ASN 1416 H 0.07 0.36 -0.18 -0.55 8.53 8.24 2x0cA1 ASN 1416 HA 0.02 0.15 0.61 -0.75 4.76 4.78 2x0cA1 ASN 1416 HB2 0.03 -0.01 0.08 -0.04 2.88 2.95 2x0cA1 ASN 1416 HB3 0.02 -0.07 0.11 -0.04 2.79 2.81 2x0cA1 ASN 1416 HD21 -0.01 -0.09 0.02 -0.04 7.03 6.91 2x0cA1 ASN 1416 HD22 0.03 0.10 0.03 -0.04 7.74 7.85 2x0cA1 GLY 1417 H 0.03 0.32 -0.43 -0.55 8.43 7.81 2x0cA1 GLY 1417 HA2 -0.02 0.15 0.23 -0.51 4.01 3.87 2x0cA1 GLY 1417 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2x0cA1 ASN 1418 H 0.04 0.32 -0.05 -0.55 8.53 8.30 2x0cA1 ASN 1418 HA 0.02 0.11 0.45 -0.75 4.76 4.59 2x0cA1 ASN 1418 HB2 0.08 -0.03 0.22 -0.04 2.88 3.11 2x0cA1 ASN 1418 HB3 0.06 -0.13 0.09 -0.04 2.79 2.76 2x0cA1 ASN 1418 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2x0cA1 ASN 1418 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.68 2x0cA1 LEU 1419 H 0.04 0.31 0.22 -0.55 8.37 8.40 2x0cA1 LEU 1419 HA 0.16 0.11 0.29 -0.75 4.35 4.16 2x0cA1 LEU 1419 HB2 0.12 -0.02 0.13 -0.04 1.64 1.83 2x0cA1 LEU 1419 HB3 0.20 -0.00 -0.04 -0.04 1.64 1.75 2x0cA1 LEU 1419 HG 0.02 0.21 0.00 -0.04 1.64 1.83 2x0cA1 LEU 1419 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 2x0cA1 LEU 1419 HD23 -0.06 0.05 -0.10 -0.04 0.89 0.74 2x0cA1 PRO 1420 HA 0.18 0.09 0.47 -0.51 4.44 4.68 2x0cA1 PRO 1420 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 2x0cA1 PRO 1420 HB3 0.10 0.06 0.07 -0.04 2.02 2.21 2x0cA1 PRO 1420 HG2 0.03 0.08 0.07 -0.04 2.03 2.17 2x0cA1 PRO 1420 HG3 0.17 0.05 0.07 -0.04 2.03 2.28 2x0cA1 PRO 1420 HD2 0.05 0.07 0.06 -0.04 3.68 3.82 2x0cA1 PRO 1420 HD3 0.07 0.10 0.20 -0.04 3.65 3.97 2x0cA1 GLU 1421 H 0.10 0.15 -0.31 -0.55 8.60 8.00 2x0cA1 GLU 1421 HA 0.07 0.06 0.26 -0.75 4.29 3.93 2x0cA1 GLU 1421 HB2 0.09 0.09 -0.00 -0.04 2.09 2.23 2x0cA1 GLU 1421 HB3 0.07 0.02 -0.07 -0.04 1.99 1.97 2x0cA1 GLU 1421 HG2 0.04 0.04 -0.02 -0.04 2.34 2.37 2x0cA1 GLU 1421 HG3 0.05 0.00 -0.04 -0.04 2.34 2.31 2x0cA1 PHE 1422 H 0.24 0.56 -0.10 -0.55 8.34 8.49 2x0cA1 PHE 1422 HA 0.05 0.05 0.56 -0.75 4.62 4.52 2x0cA1 PHE 1422 HB2 0.05 0.05 -0.10 -0.04 3.15 3.12 2x0cA1 PHE 1422 HB3 0.06 0.09 0.15 -0.04 3.06 3.31 2x0cA1 PHE 1422 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 2x0cA1 PHE 1422 HE2 0.00 0.02 -0.12 -0.04 7.38 7.24 2x0cA1 PHE 1422 HZ -0.03 -0.05 -0.46 -0.04 7.32 6.75 2x0cA1 GLY 1423 H 0.20 0.63 -0.14 -0.55 8.43 8.58 2x0cA1 GLY 1423 HA2 -0.24 0.04 0.32 -0.51 4.01 3.62 2x0cA1 GLY 1423 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 2x0cA1 ASP 1424 H 0.04 0.44 -0.16 -0.55 8.40 8.16 2x0cA1 ASP 1424 HA -0.00 0.01 0.51 -0.75 4.63 4.39 2x0cA1 ASP 1424 HB2 0.03 0.13 0.15 -0.04 2.71 2.98 2x0cA1 ASP 1424 HB3 0.01 -0.05 -0.06 -0.04 2.70 2.56 2x0cA1 ALA 1425 H -0.06 0.53 -0.25 -0.55 8.40 8.07 2x0cA1 ALA 1425 HA -0.03 -0.01 0.52 -0.75 4.34 4.07 2x0cA1 ALA 1425 HB3 -0.04 0.07 0.07 -0.04 1.41 1.48 2x0cA1 ILE 1426 H -0.29 0.57 -0.12 -0.55 8.25 7.87 2x0cA1 ILE 1426 HA -0.18 0.00 0.43 -0.75 4.18 3.68 2x0cA1 ILE 1426 HB -0.32 0.12 0.12 -0.04 1.89 1.76 2x0cA1 ILE 1426 HG12 -0.92 0.12 0.03 -0.04 1.49 0.68 2x0cA1 ILE 1426 HG13 -1.10 -0.00 -0.09 -0.04 1.21 -0.03 2x0cA1 ILE 1426 HG23 -0.16 -0.02 -0.30 -0.04 0.93 0.41 2x0cA1 ILE 1426 HD13 -0.25 -0.02 -0.03 -0.04 0.88 0.54 2x0cA1 ALA 1427 H -0.11 0.60 -0.11 -0.55 8.40 8.24 2x0cA1 ALA 1427 HA -0.06 0.06 0.62 -0.75 4.34 4.20 2x0cA1 ALA 1427 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2x0cA1 THR 1428 H -0.04 0.52 -0.20 -0.55 8.28 8.01 2x0cA1 THR 1428 HA -0.01 0.01 0.51 -0.75 4.39 4.14 2x0cA1 THR 1428 HB -0.02 0.07 0.13 -0.04 4.32 4.45 2x0cA1 THR 1428 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 2x0cA1 ALA 1429 H -0.05 0.68 -0.06 -0.55 8.40 8.42 2x0cA1 ALA 1429 HA -0.02 -0.01 0.56 -0.75 4.34 4.12 2x0cA1 ALA 1429 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 2x0cA1 SER 1430 H -0.05 0.64 -0.19 -0.55 8.46 8.31 2x0cA1 SER 1430 HA -0.03 0.03 0.44 -0.75 4.49 4.17 2x0cA1 SER 1430 HB2 -0.05 0.09 0.16 -0.04 3.95 4.11 2x0cA1 SER 1430 HB3 -0.04 0.16 0.14 -0.04 3.93 4.15 2x0cA1 LYS 1431 H -0.02 0.45 -0.22 -0.55 8.42 8.07 2x0cA1 LYS 1431 HA -0.00 0.02 0.45 -0.75 4.32 4.04 2x0cA1 LYS 1431 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 2x0cA1 LYS 1431 HB3 -0.01 0.10 0.19 -0.04 1.79 2.04 2x0cA1 LYS 1431 HG2 0.00 -0.02 -0.12 -0.04 1.46 1.28 2x0cA1 LYS 1431 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.44 2x0cA1 LYS 1431 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2x0cA1 LYS 1431 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2x0cA1 LYS 1431 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2x0cA1 LYS 1431 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2x0cA1 ALA 1432 H 0.00 0.49 -0.22 -0.55 8.40 8.12 2x0cA1 ALA 1432 HA 0.04 -0.02 0.39 -0.75 4.34 4.00 2x0cA1 ALA 1432 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 2x0cA1 LEU 1433 H -0.00 0.59 -0.14 -0.55 8.37 8.28 2x0cA1 LEU 1433 HA -0.01 0.00 0.48 -0.75 4.35 4.07 2x0cA1 LEU 1433 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 2x0cA1 LEU 1433 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 2x0cA1 LEU 1433 HG -0.06 0.03 0.03 -0.04 1.64 1.60 2x0cA1 LEU 1433 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2x0cA1 LEU 1433 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 2x0cA1 CYS 1434 H 0.01 0.60 -0.18 -0.55 8.50 8.39 2x0cA1 CYS 1434 HA 0.03 0.03 0.55 -0.75 4.58 4.44 2x0cA1 CYS 1434 HB2 0.01 0.07 0.19 -0.04 2.97 3.19 2x0cA1 CYS 1434 HB3 0.01 -0.05 0.03 -0.04 2.97 2.91 2x0cA1 GLY 1435 H 0.03 0.72 0.01 -0.55 8.43 8.64 2x0cA1 GLY 1435 HA2 0.01 -0.02 0.48 -0.51 4.01 3.97 2x0cA1 GLY 1435 HA3 0.03 0.08 0.28 -0.51 4.01 3.89 2x0cA1 PHE 1436 H 0.20 0.71 -0.07 -0.55 8.34 8.63 2x0cA1 PHE 1436 HA -0.02 -0.02 0.50 -0.75 4.62 4.32 2x0cA1 PHE 1436 HB2 -0.01 0.17 0.18 -0.04 3.15 3.44 2x0cA1 PHE 1436 HB3 -0.02 0.17 0.13 -0.04 3.06 3.30 2x0cA1 PHE 1436 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.04 2x0cA1 PHE 1436 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2x0cA1 PHE 1436 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 2x0cA1 THR 1437 H 0.17 0.54 -0.29 -0.55 8.28 8.15 2x0cA1 THR 1437 HA 0.15 -0.01 0.34 -0.75 4.39 4.12 2x0cA1 THR 1437 HB 0.05 0.10 0.16 -0.04 4.32 4.59 2x0cA1 THR 1437 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.06 2x0cA1 GLU 1438 H 0.02 0.66 -0.02 -0.55 8.60 8.72 2x0cA1 GLU 1438 HA -0.01 0.03 0.41 -0.75 4.29 3.96 2x0cA1 GLU 1438 HB2 -0.01 0.08 0.16 -0.04 2.09 2.27 2x0cA1 GLU 1438 HB3 -0.02 -0.09 0.01 -0.04 1.99 1.85 2x0cA1 GLU 1438 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2x0cA1 GLU 1438 HG3 0.00 0.15 0.08 -0.04 2.34 2.54 2x0cA1 ALA 1439 H -0.07 0.53 -0.28 -0.55 8.40 8.03 2x0cA1 ALA 1439 HA -0.09 -0.04 0.41 -0.75 4.34 3.86 2x0cA1 ALA 1439 HB3 -0.19 0.03 0.13 -0.04 1.41 1.35 2x0cA1 ALA 1440 H -0.13 0.60 -0.03 -0.55 8.40 8.29 2x0cA1 ALA 1440 HA -0.14 -0.00 0.43 -0.75 4.34 3.87 2x0cA1 ALA 1440 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2x0cA1 ALA 1441 H -0.01 0.74 -0.11 -0.55 8.40 8.46 2x0cA1 ALA 1441 HA 0.03 0.04 0.39 -0.75 4.34 4.04 2x0cA1 ALA 1441 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 2x0cA1 GLN 1442 H -0.02 0.49 -0.18 -0.55 8.47 8.21 2x0cA1 GLN 1442 HA 0.04 -0.02 0.58 -0.75 4.36 4.20 2x0cA1 GLN 1442 HB2 -0.03 -0.06 0.16 -0.04 2.15 2.18 2x0cA1 GLN 1442 HB3 -0.04 0.13 0.18 -0.04 2.02 2.25 2x0cA1 GLN 1442 HG2 -0.01 -0.06 -0.07 -0.04 2.40 2.22 2x0cA1 GLN 1442 HG3 0.03 0.03 -0.26 -0.04 2.39 2.15 2x0cA1 GLN 1442 HE21 0.02 0.08 0.05 -0.04 6.97 7.08 2x0cA1 GLN 1442 HE22 0.05 0.38 -0.02 -0.04 7.69 8.06 2x0cA1 ALA 1443 H -0.06 0.59 -0.12 -0.55 8.40 8.27 2x0cA1 ALA 1443 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 2x0cA1 ALA 1443 HB3 -0.21 0.02 0.10 -0.04 1.41 1.27 2x0cA1 ALA 1444 H 0.03 0.55 -0.22 -0.55 8.40 8.20 2x0cA1 ALA 1444 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 2x0cA1 ALA 1444 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 2x0cA1 TYR 1445 H 0.16 0.58 -0.10 -0.55 8.29 8.39 2x0cA1 TYR 1445 HA 0.01 0.04 0.43 -0.75 4.56 4.28 2x0cA1 TYR 1445 HB2 0.00 0.02 0.04 -0.04 3.06 3.08 2x0cA1 TYR 1445 HB3 0.00 0.06 0.18 -0.04 2.98 3.18 2x0cA1 TYR 1445 HD2 0.01 0.05 -0.28 -0.04 7.15 6.88 2x0cA1 TYR 1445 HE2 0.00 0.03 -0.24 -0.04 6.85 6.61 2x0cA1 LEU 1446 H 0.17 0.63 -0.12 -0.55 8.37 8.50 2x0cA1 LEU 1446 HA -0.10 -0.01 0.33 -0.75 4.35 3.82 2x0cA1 LEU 1446 HB2 0.18 0.10 0.15 -0.04 1.64 2.03 2x0cA1 LEU 1446 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 2x0cA1 LEU 1446 HG 0.21 0.12 0.04 -0.04 1.64 1.96 2x0cA1 LEU 1446 HD13 0.13 -0.00 -0.10 -0.04 0.93 0.91 2x0cA1 LEU 1446 HD23 0.15 -0.01 0.00 -0.04 0.89 0.99 2x0cA1 VAL 1447 H 0.03 0.55 -0.21 -0.55 8.24 8.07 2x0cA1 VAL 1447 HA -0.07 0.01 0.41 -0.75 4.13 3.73 2x0cA1 VAL 1447 HB 0.02 0.10 0.17 -0.04 2.12 2.37 2x0cA1 VAL 1447 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 2x0cA1 VAL 1447 HG23 0.06 0.01 0.00 -0.04 0.95 0.98 2x0cA1 GLY 1448 H -0.09 0.60 -0.08 -0.55 8.43 8.32 2x0cA1 GLY 1448 HA2 -0.06 0.00 0.20 -0.51 4.01 3.65 2x0cA1 GLY 1448 HA3 -0.08 0.05 0.22 -0.51 4.01 3.69 2x0cA1 VAL 1449 H -0.30 0.61 -0.22 -0.55 8.24 7.78 2x0cA1 VAL 1449 HA -0.15 0.06 0.50 -0.75 4.13 3.79 2x0cA1 VAL 1449 HB -0.19 -0.08 -0.03 -0.04 2.12 1.78 2x0cA1 VAL 1449 HG13 -0.50 -0.01 -0.15 -0.04 0.97 0.28 2x0cA1 VAL 1449 HG23 -0.39 0.04 -0.07 -0.04 0.95 0.49 2x0cA1 SER 1450 H -0.11 0.43 -0.47 -0.55 8.46 7.77 2x0cA1 SER 1450 HA -0.07 0.07 0.13 -0.75 4.49 3.87 2x0cA1 SER 1450 HB2 -0.06 -0.09 0.10 -0.04 3.95 3.85 2x0cA1 SER 1450 HB3 -0.08 0.24 0.11 -0.04 3.93 4.16 2x0cA1 ASP 1451 H -0.06 0.15 -0.24 -0.55 8.40 7.70 2x0cA1 ASP 1451 HA -0.04 0.06 0.49 -0.75 4.63 4.39 2x0cA1 ASP 1451 HB2 -0.04 0.09 0.10 -0.04 2.71 2.81 2x0cA1 ASP 1451 HB3 -0.04 0.07 0.06 -0.04 2.70 2.75 2x0cA1 PRO 1452 HA -0.02 0.17 0.33 -0.51 4.44 4.41 2x0cA1 PRO 1452 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.27 2x0cA1 PRO 1452 HB3 -0.02 0.03 0.15 -0.04 2.02 2.15 2x0cA1 PRO 1452 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.07 2x0cA1 PRO 1452 HG3 -0.02 0.08 0.14 -0.04 2.03 2.18 2x0cA1 PRO 1452 HD2 -0.02 -0.02 0.19 -0.04 3.68 3.79 2x0cA1 PRO 1452 HD3 -0.03 0.18 0.28 -0.04 3.65 4.05 2x0cA1 ASN 1453 H -0.02 -0.04 -0.31 -0.55 8.53 7.61 2x0cA1 ASN 1453 HA -0.01 0.27 0.91 -0.75 4.76 5.17 2x0cA1 ASN 1453 HB2 -0.02 -0.13 0.08 -0.04 2.88 2.78 2x0cA1 ASN 1453 HB3 -0.01 0.00 0.18 -0.04 2.79 2.92 2x0cA1 ASN 1453 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.98 2x0cA1 ASN 1453 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 2x0cA1 SER 1454 H -0.03 0.63 -0.15 -0.55 8.46 8.36 2x0cA1 SER 1454 HA -0.02 0.17 0.96 -0.75 4.49 4.84 2x0cA1 SER 1454 HB2 -0.06 0.23 -0.01 -0.04 3.95 4.07 2x0cA1 SER 1454 HB3 -0.06 0.01 -0.00 -0.04 3.93 3.84 2x0cA1 GLN 1455 H -0.02 0.55 0.34 -0.55 8.47 8.79 2x0cA1 GLN 1455 HA -0.01 0.16 0.98 -0.75 4.36 4.74 2x0cA1 GLN 1455 HB2 0.00 -0.07 0.17 -0.04 2.15 2.21 2x0cA1 GLN 1455 HB3 0.00 0.06 0.04 -0.04 2.02 2.09 2x0cA1 GLN 1455 HG2 -0.01 -0.01 -0.36 -0.04 2.40 1.97 2x0cA1 GLN 1455 HG3 -0.00 -0.05 -0.04 -0.04 2.39 2.25 2x0cA1 GLN 1455 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 2x0cA1 GLN 1455 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 2x0cA1 ALA 1456 H -0.01 0.13 0.13 -0.55 8.40 8.11 2x0cA1 ALA 1456 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 2x0cA1 ALA 1456 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 2x0cA1 GLY 1457 H 0.32 0.00 0.14 -0.55 8.43 8.34 2x0cA1 GLY 1457 HA2 0.09 0.21 0.46 -0.51 4.01 4.25 2x0cA1 GLY 1457 HA3 0.13 0.01 0.43 -0.51 4.01 4.07 2x0cA1 GLN 1458 H 0.04 0.69 0.28 -0.55 8.47 8.93 2x0cA1 GLN 1458 HA 0.03 0.12 0.85 -0.75 4.36 4.61 2x0cA1 GLN 1458 HB2 0.02 -0.11 0.14 -0.04 2.15 2.15 2x0cA1 GLN 1458 HB3 0.02 0.09 -0.01 -0.04 2.02 2.08 2x0cA1 GLN 1458 HG2 0.02 0.01 -0.08 -0.04 2.40 2.32 2x0cA1 GLN 1458 HG3 0.03 0.10 -0.20 -0.04 2.39 2.28 2x0cA1 GLN 1458 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 2x0cA1 GLN 1458 HE22 0.01 0.05 -0.02 -0.04 7.69 7.70 2x0cA1 GLN 1459 H 0.01 0.15 0.07 -0.55 8.47 8.16 2x0cA1 GLN 1459 HA 0.00 -0.03 0.53 -0.75 4.36 4.11 2x0cA1 GLN 1459 HB2 -0.01 0.12 -0.01 -0.04 2.15 2.22 2x0cA1 GLN 1459 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.98 2x0cA1 GLN 1459 HG2 0.00 -0.06 0.11 -0.04 2.40 2.41 2x0cA1 GLN 1459 HG3 0.00 0.08 0.05 -0.04 2.39 2.48 2x0cA1 GLN 1459 HE21 -0.02 -0.08 -0.03 -0.04 6.97 6.79 2x0cA1 GLN 1459 HE22 -0.02 0.19 -0.07 -0.04 7.69 7.75 2x0cA1 GLY 1460 H 0.02 -0.05 0.16 -0.55 8.43 8.00 2x0cA1 GLY 1460 HA2 0.07 0.20 -0.07 -0.51 4.01 3.70 2x0cA1 GLY 1460 HA3 0.05 -0.16 0.28 -0.51 4.01 3.67 2x0cA1 LEU 1461 H 0.16 0.44 0.25 -0.55 8.37 8.67 2x0cA1 LEU 1461 HA -0.00 0.16 0.48 -0.75 4.35 4.23 2x0cA1 LEU 1461 HB2 0.22 -0.02 0.20 -0.04 1.64 1.99 2x0cA1 LEU 1461 HB3 -0.17 -0.08 0.04 -0.04 1.64 1.40 2x0cA1 LEU 1461 HG 0.11 0.04 -0.01 -0.04 1.64 1.74 2x0cA1 LEU 1461 HD13 0.49 -0.02 0.15 -0.04 0.93 1.52 2x0cA1 LEU 1461 HD23 -0.00 0.03 0.00 -0.04 0.89 0.88 2x0cA1 VAL 1462 H 0.07 0.03 -0.18 -0.55 8.24 7.61 2x0cA1 VAL 1462 HA -0.06 0.26 0.75 -0.75 4.13 4.33 2x0cA1 VAL 1462 HB 0.21 -0.11 0.09 -0.04 2.12 2.27 2x0cA1 VAL 1462 HG13 -0.09 -0.02 0.00 -0.04 0.97 0.82 2x0cA1 VAL 1462 HG23 0.15 0.05 -0.21 -0.04 0.95 0.91 2x0cA1 GLU 1463 H -0.14 0.00 0.10 -0.55 8.60 8.01 2x0cA1 GLU 1463 HA -0.06 0.51 1.11 -0.75 4.29 5.09 2x0cA1 GLU 1463 HB2 -0.25 -0.01 0.09 -0.04 2.09 1.88 2x0cA1 GLU 1463 HB3 -0.12 -0.35 0.04 -0.04 1.99 1.52 2x0cA1 GLU 1463 HG2 -0.08 0.12 0.06 -0.04 2.34 2.40 2x0cA1 GLU 1463 HG3 -0.11 0.11 -0.09 -0.04 2.34 2.21 2x0cA1 PRO 1464 HA -0.07 -0.15 0.35 -0.51 4.44 4.07 2x0cA1 PRO 1464 HB2 0.25 0.06 0.17 -0.04 2.28 2.72 2x0cA1 PRO 1464 HB3 0.22 0.06 0.05 -0.04 2.02 2.32 2x0cA1 PRO 1464 HG2 0.08 0.06 0.02 -0.04 2.03 2.15 2x0cA1 PRO 1464 HG3 0.09 0.12 -0.01 -0.04 2.03 2.19 2x0cA1 PRO 1464 HD2 0.03 0.09 0.36 -0.04 3.68 4.11 2x0cA1 PRO 1464 HD3 0.04 0.20 -0.27 -0.04 3.65 3.58 2x0cA1 THR 1465 H -0.02 0.34 -0.31 -0.55 8.28 7.74 2x0cA1 THR 1465 HA 0.03 0.12 0.66 -0.75 4.39 4.44 2x0cA1 THR 1465 HB -0.02 0.01 -0.05 -0.04 4.32 4.22 2x0cA1 THR 1465 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 2x0cA1 GLN 1466 H -0.16 0.10 -0.15 -0.55 8.47 7.72 2x0cA1 GLN 1466 HA -0.12 0.10 0.37 -0.75 4.36 3.95 2x0cA1 GLN 1466 HB2 -0.28 -0.00 0.08 -0.04 2.15 1.91 2x0cA1 GLN 1466 HB3 -0.65 0.02 -0.08 -0.04 2.02 1.27 2x0cA1 GLN 1466 HG2 -0.20 -0.01 0.03 -0.04 2.40 2.19 2x0cA1 GLN 1466 HG3 -0.18 0.03 0.02 -0.04 2.39 2.21 2x0cA1 GLN 1466 HE21 -0.11 0.16 -0.18 -0.04 6.97 6.79 2x0cA1 GLN 1466 HE22 -0.13 -0.02 -0.13 -0.04 7.69 7.38 2x0cA1 PHE 1467 H -0.07 0.23 -0.65 -0.55 8.34 7.30 2x0cA1 PHE 1467 HA 0.05 0.11 0.64 -0.75 4.62 4.67 2x0cA1 PHE 1467 HB2 0.03 0.20 0.11 -0.04 3.15 3.46 2x0cA1 PHE 1467 HB3 0.03 0.01 0.00 -0.04 3.06 3.06 2x0cA1 PHE 1467 HD2 0.04 0.05 0.06 -0.04 7.28 7.38 2x0cA1 PHE 1467 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2x0cA1 PHE 1467 HZ 0.11 0.08 -0.10 -0.04 7.32 7.36 2x0cA1 ALA 1468 H 0.15 0.25 0.05 -0.55 8.40 8.30 2x0cA1 ALA 1468 HA 0.09 0.08 0.61 -0.75 4.34 4.37 2x0cA1 ALA 1468 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 2x0cA1 ARG 1469 H 0.08 0.51 -0.18 -0.55 8.46 8.31 2x0cA1 ARG 1469 HA 0.10 0.03 0.30 -0.75 4.34 4.02 2x0cA1 ARG 1469 HB2 0.07 0.07 0.07 -0.04 1.90 2.07 2x0cA1 ARG 1469 HB3 0.29 0.01 -0.08 -0.04 1.80 1.99 2x0cA1 ARG 1469 HG2 0.12 -0.02 -0.00 -0.04 1.67 1.72 2x0cA1 ARG 1469 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 2x0cA1 ARG 1469 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 2x0cA1 ARG 1469 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 2x0cA1 ALA 1470 H 0.19 0.39 -0.18 -0.55 8.40 8.25 2x0cA1 ALA 1470 HA 0.10 0.03 0.57 -0.75 4.34 4.28 2x0cA1 ALA 1470 HB3 0.18 0.04 0.11 -0.04 1.41 1.70 2x0cA1 ASN 1471 H 0.10 0.52 -0.16 -0.55 8.53 8.44 2x0cA1 ASN 1471 HA 0.03 -0.01 0.33 -0.75 4.76 4.35 2x0cA1 ASN 1471 HB2 0.06 0.13 0.18 -0.04 2.88 3.21 2x0cA1 ASN 1471 HB3 0.03 -0.04 0.04 -0.04 2.79 2.77 2x0cA1 ASN 1471 HD21 0.08 -0.09 -0.04 -0.04 7.03 6.93 2x0cA1 ASN 1471 HD22 0.14 0.90 0.22 -0.04 7.74 8.97 2x0cA1 GLN 1472 H 0.03 0.54 -0.15 -0.55 8.47 8.34 2x0cA1 GLN 1472 HA -0.00 0.01 0.57 -0.75 4.36 4.18 2x0cA1 GLN 1472 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 2x0cA1 GLN 1472 HB3 -0.00 -0.01 -0.09 -0.04 2.02 1.87 2x0cA1 GLN 1472 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 2x0cA1 GLN 1472 HG3 0.02 0.02 -0.03 -0.04 2.39 2.37 2x0cA1 GLN 1472 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2x0cA1 GLN 1472 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 2x0cA1 ALA 1473 H -0.13 0.60 -0.06 -0.55 8.40 8.26 2x0cA1 ALA 1473 HA -0.12 -0.00 0.55 -0.75 4.34 4.01 2x0cA1 ALA 1473 HB3 -0.43 0.02 0.09 -0.04 1.41 1.06 2x0cA1 ILE 1474 H -0.06 0.58 -0.06 -0.55 8.25 8.16 2x0cA1 ILE 1474 HA -0.03 0.02 0.51 -0.75 4.18 3.92 2x0cA1 ILE 1474 HB -0.01 0.12 0.14 -0.04 1.89 2.10 2x0cA1 ILE 1474 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 2x0cA1 ILE 1474 HG13 -0.02 0.15 0.10 -0.04 1.21 1.40 2x0cA1 ILE 1474 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.80 2x0cA1 ILE 1474 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 2x0cA1 GLN 1475 H -0.01 0.59 -0.02 -0.55 8.47 8.48 2x0cA1 GLN 1475 HA -0.01 -0.01 0.49 -0.75 4.36 4.08 2x0cA1 GLN 1475 HB2 -0.01 0.08 0.19 -0.04 2.15 2.37 2x0cA1 GLN 1475 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.96 2x0cA1 GLN 1475 HG2 0.00 0.20 0.10 -0.04 2.40 2.66 2x0cA1 GLN 1475 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 2x0cA1 GLN 1475 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2x0cA1 GLN 1475 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 2x0cA1 MET 1476 H -0.02 0.65 -0.18 -0.55 8.47 8.37 2x0cA1 MET 1476 HA -0.01 -0.03 0.46 -0.75 4.52 4.19 2x0cA1 MET 1476 HB2 -0.02 0.20 0.17 -0.04 2.15 2.46 2x0cA1 MET 1476 HB3 -0.03 0.05 0.09 -0.04 2.03 2.11 2x0cA1 MET 1476 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 2x0cA1 MET 1476 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.49 2x0cA1 MET 1476 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2x0cA1 ALA 1477 H -0.02 0.71 -0.01 -0.55 8.40 8.53 2x0cA1 ALA 1477 HA -0.00 -0.04 0.41 -0.75 4.34 3.95 2x0cA1 ALA 1477 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 2x0cA1 CYS 1478 H -0.01 0.72 -0.03 -0.55 8.50 8.64 2x0cA1 CYS 1478 HA -0.00 -0.00 0.42 -0.75 4.58 4.24 2x0cA1 CYS 1478 HB2 -0.00 0.12 0.17 -0.04 2.97 3.22 2x0cA1 CYS 1478 HB3 -0.00 -0.06 0.01 -0.04 2.97 2.87 2x0cA1 GLN 1479 H -0.00 0.51 -0.20 -0.55 8.47 8.24 2x0cA1 GLN 1479 HA 0.00 -0.02 0.38 -0.75 4.36 3.97 2x0cA1 GLN 1479 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 2x0cA1 GLN 1479 HB3 0.00 0.11 0.18 -0.04 2.02 2.27 2x0cA1 GLN 1479 HG2 0.01 -0.06 -0.06 -0.04 2.40 2.24 2x0cA1 GLN 1479 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 2x0cA1 GLN 1479 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2x0cA1 GLN 1479 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2x0cA1 SER 1480 H 0.01 0.57 -0.08 -0.55 8.46 8.41 2x0cA1 SER 1480 HA 0.02 0.03 0.38 -0.75 4.49 4.16 2x0cA1 SER 1480 HB2 0.02 0.07 0.15 -0.04 3.95 4.15 2x0cA1 SER 1480 HB3 0.03 -0.10 -0.01 -0.04 3.93 3.81 2x0cA1 LEU 1481 H 0.01 0.65 -0.11 -0.55 8.37 8.38 2x0cA1 LEU 1481 HA 0.04 -0.03 0.44 -0.75 4.35 4.05 2x0cA1 LEU 1481 HB2 0.00 0.08 0.11 -0.04 1.64 1.78 2x0cA1 LEU 1481 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.50 2x0cA1 LEU 1481 HG 0.00 0.04 -0.02 -0.04 1.64 1.63 2x0cA1 LEU 1481 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.63 2x0cA1 LEU 1481 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2x0cA1 GLY 1482 H 0.01 0.31 -0.39 -0.55 8.43 7.82 2x0cA1 GLY 1482 HA2 0.01 -0.01 0.48 -0.51 4.01 3.98 2x0cA1 GLY 1482 HA3 0.01 -0.03 0.28 -0.51 4.01 3.76 2x0cA1 GLU 1483 H 0.01 0.79 0.18 -0.55 8.60 9.04 2x0cA1 GLU 1483 HA 0.01 0.07 0.52 -0.75 4.29 4.14 2x0cA1 GLU 1483 HB2 0.01 0.10 0.10 -0.04 2.09 2.25 2x0cA1 GLU 1483 HB3 0.01 -0.11 0.07 -0.04 1.99 1.91 2x0cA1 GLU 1483 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 2x0cA1 GLU 1483 HG3 0.01 0.06 0.12 -0.04 2.34 2.49 2x0cA1 PRO 1484 HA 0.02 0.13 0.38 -0.51 4.44 4.46 2x0cA1 PRO 1484 HB2 0.01 -0.02 0.02 -0.04 2.28 2.24 2x0cA1 PRO 1484 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 2x0cA1 PRO 1484 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 2x0cA1 PRO 1484 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2x0cA1 PRO 1484 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2x0cA1 PRO 1484 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 2x0cA1 GLY 1485 H 0.01 0.05 -0.54 -0.55 8.43 7.41 2x0cA1 GLY 1485 HA2 0.00 0.07 0.39 -0.51 4.01 3.96 2x0cA1 GLY 1485 HA3 0.00 -0.05 0.31 -0.51 4.01 3.76 2x0cA1 CYS 1486 H 0.01 0.50 -0.07 -0.55 8.50 8.39 2x0cA1 CYS 1486 HA -0.00 0.00 0.49 -0.75 4.58 4.32 2x0cA1 CYS 1486 HB2 0.03 0.20 -0.08 -0.04 2.97 3.07 2x0cA1 CYS 1486 HB3 0.02 -0.07 -0.08 -0.04 2.97 2.80 2x0cA1 THR 1487 H -0.02 0.07 0.11 -0.55 8.28 7.89 2x0cA1 THR 1487 HA -0.08 0.20 0.66 -0.75 4.39 4.41 2x0cA1 THR 1487 HB -0.07 0.00 0.14 -0.04 4.32 4.35 2x0cA1 THR 1487 HG23 -0.03 0.04 0.04 -0.04 1.22 1.23 2x0cA1 GLN 1488 H -0.23 0.18 0.15 -0.55 8.47 8.02 2x0cA1 GLN 1488 HA -0.47 0.16 0.41 -0.75 4.36 3.70 2x0cA1 GLN 1488 HB2 -0.30 -0.06 0.19 -0.04 2.15 1.94 2x0cA1 GLN 1488 HB3 -0.37 0.06 0.01 -0.04 2.02 1.68 2x0cA1 GLN 1488 HG2 -2.65 0.06 0.07 -0.04 2.40 -0.16 2x0cA1 GLN 1488 HG3 -0.69 0.01 0.12 -0.04 2.39 1.78 2x0cA1 GLN 1488 HE21 -0.13 -0.01 0.08 -0.04 6.97 6.87 2x0cA1 GLN 1488 HE22 -0.38 0.03 0.07 -0.04 7.69 7.37 2x0cA1 ALA 1489 H -0.07 0.11 -0.05 -0.55 8.40 7.83 2x0cA1 ALA 1489 HA 0.03 0.08 0.38 -0.75 4.34 4.07 2x0cA1 ALA 1489 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2x0cA1 GLN 1490 H -0.01 0.07 -0.43 -0.55 8.47 7.55 2x0cA1 GLN 1490 HA 0.02 0.02 0.43 -0.75 4.36 4.07 2x0cA1 GLN 1490 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 2x0cA1 GLN 1490 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2x0cA1 GLN 1490 HG2 0.00 0.04 0.02 -0.04 2.40 2.43 2x0cA1 GLN 1490 HG3 -0.01 -0.09 0.01 -0.04 2.39 2.26 2x0cA1 GLN 1490 HE21 -0.00 0.05 0.02 -0.04 6.97 6.99 2x0cA1 GLN 1490 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2x0cA1 VAL 1491 H 0.07 0.53 -0.06 -0.55 8.24 8.23 2x0cA1 VAL 1491 HA 0.07 0.06 0.51 -0.75 4.13 4.01 2x0cA1 VAL 1491 HB 0.34 0.04 0.07 -0.04 2.12 2.53 2x0cA1 VAL 1491 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.85 2x0cA1 VAL 1491 HG23 0.15 0.07 -0.15 -0.04 0.95 0.98 2x0cA1 LEU 1492 H 0.13 0.48 -0.13 -0.55 8.37 8.30 2x0cA1 LEU 1492 HA 0.06 0.03 0.49 -0.75 4.35 4.17 2x0cA1 LEU 1492 HB2 0.08 0.12 0.14 -0.04 1.64 1.94 2x0cA1 LEU 1492 HB3 0.06 -0.03 0.03 -0.04 1.64 1.66 2x0cA1 LEU 1492 HG 0.29 0.06 -0.01 -0.04 1.64 1.93 2x0cA1 LEU 1492 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 2x0cA1 LEU 1492 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 2x0cA1 SER 1493 H 0.04 0.45 -0.03 -0.55 8.46 8.37 2x0cA1 SER 1493 HA 0.02 0.03 0.46 -0.75 4.49 4.24 2x0cA1 SER 1493 HB2 0.02 0.06 0.05 -0.04 3.95 4.03 2x0cA1 SER 1493 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2x0cA1 ALA 1494 H 0.02 0.46 -0.16 -0.55 8.40 8.18 2x0cA1 ALA 1494 HA -0.00 -0.02 0.37 -0.75 4.34 3.94 2x0cA1 ALA 1494 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2x0cA1 ALA 1495 H 0.02 0.47 -0.24 -0.55 8.40 8.10 2x0cA1 ALA 1495 HA -0.00 0.04 0.66 -0.75 4.34 4.28 2x0cA1 ALA 1495 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 2x0cA1 THR 1496 H 0.02 0.68 0.03 -0.55 8.28 8.46 2x0cA1 THR 1496 HA 0.01 -0.04 0.44 -0.75 4.39 4.05 2x0cA1 THR 1496 HB 0.02 0.05 0.11 -0.04 4.32 4.47 2x0cA1 THR 1496 HG23 0.02 -0.02 0.00 -0.04 1.22 1.18 2x0cA1 ILE 1497 H 0.01 0.73 -0.10 -0.55 8.25 8.34 2x0cA1 ILE 1497 HA 0.06 0.03 0.61 -0.75 4.18 4.13 2x0cA1 ILE 1497 HB 0.07 -0.06 0.08 -0.04 1.89 1.94 2x0cA1 ILE 1497 HG12 -0.03 0.08 0.04 -0.04 1.49 1.54 2x0cA1 ILE 1497 HG13 -0.10 0.02 -0.30 -0.04 1.21 0.80 2x0cA1 ILE 1497 HG23 0.03 0.10 -0.02 -0.04 0.93 1.00 2x0cA1 ILE 1497 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 2x0cA1 VAL 1498 H -0.02 0.43 -0.24 -0.55 8.24 7.85 2x0cA1 VAL 1498 HA -0.09 -0.02 0.51 -0.75 4.13 3.77 2x0cA1 VAL 1498 HB -0.01 0.29 0.17 -0.04 2.12 2.53 2x0cA1 VAL 1498 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.79 2x0cA1 VAL 1498 HG23 -0.05 0.04 -0.11 -0.04 0.95 0.79 2x0cA1 ALA 1499 H 0.02 0.38 -0.14 -0.55 8.40 8.11 2x0cA1 ALA 1499 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 2x0cA1 ALA 1499 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 2x0cA1 LYS 1500 H 0.07 0.38 -0.31 -0.55 8.42 8.01 2x0cA1 LYS 1500 HA 0.04 0.05 0.53 -0.75 4.32 4.19 2x0cA1 LYS 1500 HB2 0.08 0.11 0.15 -0.04 1.87 2.18 2x0cA1 LYS 1500 HB3 0.04 -0.03 0.01 -0.04 1.79 1.76 2x0cA1 LYS 1500 HG2 0.03 0.09 -0.00 -0.04 1.46 1.54 2x0cA1 LYS 1500 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 2x0cA1 LYS 1500 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2x0cA1 LYS 1500 HD3 0.02 -0.02 -0.25 -0.04 1.68 1.40 2x0cA1 LYS 1500 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 2x0cA1 LYS 1500 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2x0cA1 HIS 1501 H 0.26 0.50 -0.01 -0.55 8.41 8.62 2x0cA1 HIS 1501 HA -0.01 0.04 0.58 -0.75 4.63 4.50 2x0cA1 HIS 1501 HB2 0.02 0.15 0.25 -0.04 3.26 3.63 2x0cA1 HIS 1501 HB3 0.02 -0.08 0.05 -0.04 3.20 3.14 2x0cA1 HIS 1501 HD2 0.00 0.16 0.05 -0.04 6.97 7.14 2x0cA1 HIS 1501 HE1 0.00 -0.06 -0.12 -0.04 7.75 7.53 2x0cA1 THR 1502 H 0.11 0.56 -0.11 -0.55 8.28 8.28 2x0cA1 THR 1502 HA 0.09 0.01 0.25 -0.75 4.39 3.99 2x0cA1 THR 1502 HB 0.06 -0.03 0.02 -0.04 4.32 4.33 2x0cA1 THR 1502 HG23 0.07 0.03 0.01 -0.04 1.22 1.28 2x0cA1 SER 1503 H 0.05 0.64 0.01 -0.55 8.46 8.62 2x0cA1 SER 1503 HA 0.03 0.00 0.54 -0.75 4.49 4.30 2x0cA1 SER 1503 HB2 0.03 0.30 0.23 -0.04 3.95 4.46 2x0cA1 SER 1503 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2x0cA1 ALA 1504 H 0.01 0.43 -0.45 -0.55 8.40 7.84 2x0cA1 ALA 1504 HA -0.02 0.03 0.63 -0.75 4.34 4.23 2x0cA1 ALA 1504 HB3 -0.06 0.03 0.12 -0.04 1.41 1.47 2x0cA1 LEU 1505 H 0.03 0.44 -0.15 -0.55 8.37 8.14 2x0cA1 LEU 1505 HA -0.00 -0.01 0.54 -0.75 4.35 4.12 2x0cA1 LEU 1505 HB2 0.09 0.14 0.24 -0.04 1.64 2.07 2x0cA1 LEU 1505 HB3 0.15 -0.03 0.00 -0.04 1.64 1.72 2x0cA1 LEU 1505 HG 0.31 -0.06 0.01 -0.04 1.64 1.87 2x0cA1 LEU 1505 HD13 -0.10 0.03 -0.08 -0.04 0.93 0.74 2x0cA1 LEU 1505 HD23 0.31 -0.02 -0.01 -0.04 0.89 1.13 2x0cA1 CYS 1506 H 0.04 0.36 -0.37 -0.55 8.50 7.99 2x0cA1 CYS 1506 HA 0.06 0.02 0.49 -0.75 4.58 4.39 2x0cA1 CYS 1506 HB2 0.02 0.24 0.18 -0.04 2.97 3.38 2x0cA1 CYS 1506 HB3 0.03 -0.04 0.07 -0.04 2.97 2.99 2x0cA1 ASN 1507 H 0.00 0.27 -0.21 -0.55 8.53 8.04 2x0cA1 ASN 1507 HA -0.01 0.03 0.41 -0.75 4.76 4.44 2x0cA1 ASN 1507 HB2 -0.03 0.10 0.12 -0.04 2.88 3.04 2x0cA1 ASN 1507 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.79 2x0cA1 ASN 1507 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 2x0cA1 ASN 1507 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.73 2x0cA1 SER 1508 H -0.02 0.41 -0.17 -0.55 8.46 8.14 2x0cA1 SER 1508 HA -0.07 0.07 0.40 -0.75 4.49 4.14 2x0cA1 SER 1508 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 2x0cA1 SER 1508 HB3 -0.07 -0.02 0.00 -0.04 3.93 3.80 2x0cA1 CYS 1509 H 0.05 0.47 -0.22 -0.55 8.50 8.25 2x0cA1 CYS 1509 HA 0.04 0.00 0.47 -0.75 4.58 4.34 2x0cA1 CYS 1509 HB2 0.09 0.08 0.21 -0.04 2.97 3.31 2x0cA1 CYS 1509 HB3 0.19 0.23 0.03 -0.04 2.97 3.38 2x0cA1 ARG 1510 H 0.02 0.54 -0.04 -0.55 8.46 8.43 2x0cA1 ARG 1510 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 2x0cA1 ARG 1510 HB2 0.01 0.22 0.23 -0.04 1.90 2.32 2x0cA1 ARG 1510 HB3 -0.02 0.11 0.19 -0.04 1.80 2.05 2x0cA1 ARG 1510 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 2x0cA1 ARG 1510 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2x0cA1 ARG 1510 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 2x0cA1 ARG 1510 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.13 2x0cA1 LEU 1511 H -0.06 0.55 -0.09 -0.55 8.37 8.22 2x0cA1 LEU 1511 HA -0.05 0.01 0.20 -0.75 4.35 3.75 2x0cA1 LEU 1511 HB2 -0.08 0.06 0.08 -0.04 1.64 1.67 2x0cA1 LEU 1511 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 2x0cA1 LEU 1511 HG -0.04 -0.04 0.03 -0.04 1.64 1.55 2x0cA1 LEU 1511 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2x0cA1 LEU 1511 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2x0cA1 ALA 1512 H -0.24 0.46 -0.39 -0.55 8.40 7.68 2x0cA1 ALA 1512 HA -0.31 0.10 0.49 -0.75 4.34 3.87 2x0cA1 ALA 1512 HB3 -1.33 -0.00 0.06 -0.04 1.41 0.11 2x0cA1 SER 1513 H -0.20 0.75 0.03 -0.55 8.46 8.49 2x0cA1 SER 1513 HA 0.12 -0.06 0.49 -0.75 4.49 4.29 2x0cA1 SER 1513 HB2 0.12 -0.08 0.14 -0.04 3.95 4.08 2x0cA1 SER 1513 HB3 0.19 -0.04 0.12 -0.04 3.93 4.17 2x0cA1 ALA 1514 H -0.02 0.98 0.08 -0.55 8.40 8.89 2x0cA1 ALA 1514 HA 0.02 -0.02 0.45 -0.75 4.34 4.03 2x0cA1 ALA 1514 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 2x0cA1 ARG 1515 H 0.01 0.21 -0.79 -0.55 8.46 7.34 2x0cA1 ARG 1515 HA 0.01 -0.10 0.21 -0.75 4.34 3.71 2x0cA1 ARG 1515 HB2 -0.00 -0.13 0.24 -0.04 1.90 1.97 2x0cA1 ARG 1515 HB3 -0.02 0.17 -0.07 -0.04 1.80 1.84 2x0cA1 ARG 1515 HG2 -0.04 0.26 -0.03 -0.04 1.67 1.82 2x0cA1 ARG 1515 HG3 0.00 -0.08 -0.12 -0.04 1.67 1.44 2x0cA1 ARG 1515 HD2 -0.00 -0.11 0.04 -0.04 3.22 3.10 2x0cA1 ARG 1515 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2x0cA1 THR 1516 H 0.05 0.24 0.21 -0.55 8.28 8.23 2x0cA1 THR 1516 HA 0.09 0.22 0.69 -0.75 4.39 4.63 2x0cA1 THR 1516 HB 0.18 0.19 0.11 -0.04 4.32 4.77 2x0cA1 THR 1516 HG23 0.22 -0.02 -0.01 -0.04 1.22 1.37 2x0cA1 ALA 1517 H 0.06 0.10 -0.23 -0.55 8.40 7.78 2x0cA1 ALA 1517 HA 0.05 -0.01 0.33 -0.75 4.34 3.95 2x0cA1 ALA 1517 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2x0cA1 ASN 1518 H 0.06 0.36 0.33 -0.55 8.53 8.73 2x0cA1 ASN 1518 HA 0.06 0.01 0.55 -0.75 4.76 4.62 2x0cA1 ASN 1518 HB2 0.03 0.06 0.23 -0.04 2.88 3.16 2x0cA1 ASN 1518 HB3 0.13 0.14 0.19 -0.04 2.79 3.22 2x0cA1 ASN 1518 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 2x0cA1 ASN 1518 HD22 -0.08 0.17 0.06 -0.04 7.74 7.86 2x0cA1 PRO 1519 HA 0.10 0.11 0.28 -0.51 4.44 4.42 2x0cA1 PRO 1519 HB2 0.05 0.00 -0.02 -0.04 2.28 2.28 2x0cA1 PRO 1519 HB3 0.05 0.12 0.14 -0.04 2.02 2.29 2x0cA1 PRO 1519 HG2 0.05 -0.04 0.12 -0.04 2.03 2.12 2x0cA1 PRO 1519 HG3 0.04 0.08 0.11 -0.04 2.03 2.23 2x0cA1 PRO 1519 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2x0cA1 PRO 1519 HD3 0.05 0.22 0.27 -0.04 3.65 4.15 2x0cA1 THR 1520 H 0.09 0.18 0.03 -0.55 8.28 8.03 2x0cA1 THR 1520 HA 0.06 0.07 0.53 -0.75 4.39 4.30 2x0cA1 THR 1520 HB 0.06 0.01 0.13 -0.04 4.32 4.48 2x0cA1 THR 1520 HG23 0.12 0.02 -0.01 -0.04 1.22 1.31 2x0cA1 ALA 1521 H 0.23 0.16 -0.25 -0.55 8.40 8.00 2x0cA1 ALA 1521 HA 0.37 0.07 0.55 -0.75 4.34 4.57 2x0cA1 ALA 1521 HB3 0.61 0.10 0.04 -0.04 1.41 2.12 2x0cA1 LYS 1522 H 0.22 0.38 -0.01 -0.55 8.42 8.46 2x0cA1 LYS 1522 HA 0.30 0.03 0.43 -0.75 4.32 4.32 2x0cA1 LYS 1522 HB2 0.14 0.11 0.08 -0.04 1.87 2.16 2x0cA1 LYS 1522 HB3 0.13 -0.05 0.14 -0.04 1.79 1.97 2x0cA1 LYS 1522 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.43 2x0cA1 LYS 1522 HG3 0.09 -0.09 -0.15 -0.04 1.46 1.27 2x0cA1 LYS 1522 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 2x0cA1 LYS 1522 HD3 0.06 -0.01 -0.09 -0.04 1.68 1.60 2x0cA1 LYS 1522 HE2 0.09 0.03 -0.04 -0.04 2.99 3.03 2x0cA1 LYS 1522 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2x0cA1 ARG 1523 H 0.09 0.52 -0.29 -0.55 8.46 8.23 2x0cA1 ARG 1523 HA 0.03 0.00 0.51 -0.75 4.34 4.13 2x0cA1 ARG 1523 HB2 0.03 0.10 0.12 -0.04 1.90 2.11 2x0cA1 ARG 1523 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 2x0cA1 ARG 1523 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 2x0cA1 ARG 1523 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 2x0cA1 ARG 1523 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 2x0cA1 ARG 1523 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2x0cA1 GLN 1524 H -0.07 0.46 -0.06 -0.55 8.47 8.25 2x0cA1 GLN 1524 HA -0.26 -0.01 0.53 -0.75 4.36 3.87 2x0cA1 GLN 1524 HB2 -0.72 0.10 0.16 -0.04 2.15 1.65 2x0cA1 GLN 1524 HB3 -1.15 -0.03 0.04 -0.04 2.02 0.84 2x0cA1 GLN 1524 HG2 -0.29 -0.03 0.09 -0.04 2.40 2.13 2x0cA1 GLN 1524 HG3 -0.55 0.03 0.05 -0.04 2.39 1.87 2x0cA1 GLN 1524 HE21 -0.24 -0.02 0.01 -0.04 6.97 6.68 2x0cA1 GLN 1524 HE22 -0.21 0.00 0.01 -0.04 7.69 7.45 2x0cA1 PHE 1525 H 0.03 0.56 -0.36 -0.55 8.34 8.01 2x0cA1 PHE 1525 HA 0.01 0.00 0.41 -0.75 4.62 4.28 2x0cA1 PHE 1525 HB2 0.04 0.10 0.11 -0.04 3.15 3.36 2x0cA1 PHE 1525 HB3 0.03 0.09 -0.03 -0.04 3.06 3.12 2x0cA1 PHE 1525 HD2 0.07 -0.06 -0.21 -0.04 7.28 7.05 2x0cA1 PHE 1525 HE2 -0.13 -0.03 -0.09 -0.04 7.38 7.08 2x0cA1 PHE 1525 HZ -0.58 0.03 -0.03 -0.04 7.32 6.71 2x0cA1 VAL 1526 H 0.12 0.56 0.01 -0.55 8.24 8.38 2x0cA1 VAL 1526 HA 0.07 0.04 0.58 -0.75 4.13 4.07 2x0cA1 VAL 1526 HB 0.04 0.02 0.20 -0.04 2.12 2.35 2x0cA1 VAL 1526 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2x0cA1 VAL 1526 HG23 0.06 0.05 0.06 -0.04 0.95 1.08 2x0cA1 GLN 1527 H -0.01 0.79 -0.04 -0.55 8.47 8.66 2x0cA1 GLN 1527 HA -0.02 -0.02 0.36 -0.75 4.36 3.94 2x0cA1 GLN 1527 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.14 2x0cA1 GLN 1527 HB3 -0.10 0.11 0.18 -0.04 2.02 2.17 2x0cA1 GLN 1527 HG2 -0.08 -0.00 -0.03 -0.04 2.40 2.24 2x0cA1 GLN 1527 HG3 -0.08 -0.01 -0.27 -0.04 2.39 2.00 2x0cA1 GLN 1527 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.88 2x0cA1 GLN 1527 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.57 2x0cA1 SER 1528 H -0.07 0.93 -0.06 -0.55 8.46 8.71 2x0cA1 SER 1528 HA -0.05 -0.05 0.46 -0.75 4.49 4.10 2x0cA1 SER 1528 HB2 -0.02 0.14 0.24 -0.04 3.95 4.27 2x0cA1 SER 1528 HB3 0.04 -0.07 -0.03 -0.04 3.93 3.83 2x0cA1 ALA 1529 H 0.05 0.50 -0.41 -0.55 8.40 8.00 2x0cA1 ALA 1529 HA 0.06 -0.04 0.33 -0.75 4.34 3.94 2x0cA1 ALA 1529 HB3 0.05 0.05 0.13 -0.04 1.41 1.60 2x0cA1 LYS 1530 H 0.01 0.48 -0.21 -0.55 8.42 8.15 2x0cA1 LYS 1530 HA 0.01 0.01 0.55 -0.75 4.32 4.14 2x0cA1 LYS 1530 HB2 -0.01 0.21 0.18 -0.04 1.87 2.22 2x0cA1 LYS 1530 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.67 2x0cA1 LYS 1530 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2x0cA1 LYS 1530 HG3 0.01 0.19 0.07 -0.04 1.46 1.68 2x0cA1 LYS 1530 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2x0cA1 LYS 1530 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 2x0cA1 LYS 1530 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 2x0cA1 LYS 1530 HE3 0.01 0.04 -0.06 -0.04 2.99 2.93 2x0cA1 GLU 1531 H -0.01 0.59 -0.02 -0.55 8.60 8.61 2x0cA1 GLU 1531 HA -0.01 0.00 0.42 -0.75 4.29 3.95 2x0cA1 GLU 1531 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 2x0cA1 GLU 1531 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 2x0cA1 GLU 1531 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.24 2x0cA1 GLU 1531 HG3 -0.03 0.22 0.05 -0.04 2.34 2.53 2x0cA1 VAL 1532 H 0.01 0.76 -0.07 -0.55 8.24 8.40 2x0cA1 VAL 1532 HA 0.02 -0.02 0.32 -0.75 4.13 3.70 2x0cA1 VAL 1532 HB 0.04 0.11 0.06 -0.04 2.12 2.29 2x0cA1 VAL 1532 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 2x0cA1 VAL 1532 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 2x0cA1 ALA 1533 H 0.02 0.61 -0.20 -0.55 8.40 8.29 2x0cA1 ALA 1533 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 2x0cA1 ALA 1533 HB3 0.01 0.00 0.14 -0.04 1.41 1.53 2x0cA1 ASN 1534 H 0.01 0.81 -0.08 -0.55 8.53 8.72 2x0cA1 ASN 1534 HA 0.00 0.00 0.52 -0.75 4.76 4.53 2x0cA1 ASN 1534 HB2 -0.00 0.10 0.15 -0.04 2.88 3.09 2x0cA1 ASN 1534 HB3 -0.00 -0.08 0.03 -0.04 2.79 2.70 2x0cA1 ASN 1534 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 2x0cA1 ASN 1534 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.60 2x0cA1 SER 1535 H 0.00 0.80 -0.03 -0.55 8.46 8.69 2x0cA1 SER 1535 HA -0.00 0.00 0.50 -0.75 4.49 4.24 2x0cA1 SER 1535 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 2x0cA1 SER 1535 HB3 0.00 -0.11 -0.02 -0.04 3.93 3.76 2x0cA1 THR 1536 H 0.01 0.88 -0.03 -0.55 8.28 8.59 2x0cA1 THR 1536 HA 0.01 -0.01 0.47 -0.75 4.39 4.11 2x0cA1 THR 1536 HB 0.02 -0.08 0.07 -0.04 4.32 4.30 2x0cA1 THR 1536 HG23 0.02 0.37 0.01 -0.04 1.22 1.58 2x0cA1 ALA 1537 H 0.01 0.61 -0.17 -0.55 8.40 8.31 2x0cA1 ALA 1537 HA 0.00 -0.00 0.52 -0.75 4.34 4.10 2x0cA1 ALA 1537 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2x0cA1 ASN 1538 H 0.00 0.49 -0.23 -0.55 8.53 8.24 2x0cA1 ASN 1538 HA -0.01 -0.01 0.50 -0.75 4.76 4.49 2x0cA1 ASN 1538 HB2 -0.00 0.04 0.17 -0.04 2.88 3.05 2x0cA1 ASN 1538 HB3 -0.00 0.24 0.29 -0.04 2.79 3.27 2x0cA1 ASN 1538 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.90 2x0cA1 ASN 1538 HD22 -0.01 0.11 0.08 -0.04 7.74 7.88 2x0cA1 LEU 1539 H -0.00 0.58 -0.10 -0.55 8.37 8.31 2x0cA1 LEU 1539 HA -0.01 0.00 0.34 -0.75 4.35 3.93 2x0cA1 LEU 1539 HB2 -0.00 0.10 0.03 -0.04 1.64 1.73 2x0cA1 LEU 1539 HB3 0.00 0.06 0.13 -0.04 1.64 1.80 2x0cA1 LEU 1539 HG -0.00 -0.03 -0.23 -0.04 1.64 1.33 2x0cA1 LEU 1539 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2x0cA1 LEU 1539 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 2x0cA1 VAL 1540 H 0.00 0.60 -0.08 -0.55 8.24 8.21 2x0cA1 VAL 1540 HA 0.00 -0.04 0.41 -0.75 4.13 3.75 2x0cA1 VAL 1540 HB 0.00 0.13 0.19 -0.04 2.12 2.40 2x0cA1 VAL 1540 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2x0cA1 VAL 1540 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 2x0cA1 LYS 1541 H -0.00 0.54 -0.34 -0.55 8.42 8.06 2x0cA1 LYS 1541 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2x0cA1 LYS 1541 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 2x0cA1 LYS 1541 HB3 -0.01 0.25 0.21 -0.04 1.79 2.20 2x0cA1 LYS 1541 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 2x0cA1 LYS 1541 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 2x0cA1 LYS 1541 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 2x0cA1 LYS 1541 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2x0cA1 LYS 1541 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2x0cA1 LYS 1541 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2x0cA1 THR 1542 H -0.02 0.54 -0.06 -0.55 8.28 8.20 2x0cA1 THR 1542 HA -0.03 -0.03 0.39 -0.75 4.39 3.97 2x0cA1 THR 1542 HB -0.04 -0.11 -0.12 -0.04 4.32 4.01 2x0cA1 THR 1542 HG23 -0.02 0.07 -0.02 -0.04 1.22 1.21 2x0cA1 ILE 1543 H -0.02 0.56 -0.21 -0.55 8.25 8.02 2x0cA1 ILE 1543 HA -0.04 -0.01 0.33 -0.75 4.18 3.71 2x0cA1 ILE 1543 HB -0.01 0.14 0.13 -0.04 1.89 2.11 2x0cA1 ILE 1543 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.35 2x0cA1 ILE 1543 HG13 -0.02 0.14 -0.05 -0.04 1.21 1.24 2x0cA1 ILE 1543 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.78 2x0cA1 ILE 1543 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 2x0cA1 LYS 1544 H -0.01 0.55 -0.12 -0.55 8.42 8.28 2x0cA1 LYS 1544 HA 0.00 0.02 0.44 -0.75 4.32 4.03 2x0cA1 LYS 1544 HB2 -0.00 0.12 0.15 -0.04 1.87 2.09 2x0cA1 LYS 1544 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 2x0cA1 LYS 1544 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2x0cA1 LYS 1544 HG3 0.00 0.14 0.05 -0.04 1.46 1.62 2x0cA1 LYS 1544 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2x0cA1 LYS 1544 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2x0cA1 LYS 1544 HE2 0.00 0.03 -0.09 -0.04 2.99 2.90 2x0cA1 LYS 1544 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2x0cA1 ALA 1545 H -0.02 0.51 -0.16 -0.55 8.40 8.18 2x0cA1 ALA 1545 HA -0.02 0.01 0.32 -0.75 4.34 3.90 2x0cA1 ALA 1545 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45 2x0cA1 LEU 1546 H -0.06 0.39 -0.42 -0.55 8.37 7.74 2x0cA1 LEU 1546 HA -0.17 0.10 0.48 -0.75 4.35 4.01 2x0cA1 LEU 1546 HB2 -0.19 0.09 0.02 -0.04 1.64 1.52 2x0cA1 LEU 1546 HB3 -0.13 0.11 0.11 -0.04 1.64 1.69 2x0cA1 LEU 1546 HG -0.66 -0.05 -0.23 -0.04 1.64 0.65 2x0cA1 LEU 1546 HD13 -0.86 -0.02 -0.11 -0.04 0.93 -0.10 2x0cA1 LEU 1546 HD23 -0.33 0.00 -0.08 -0.04 0.89 0.44 2x0cA1 ASP 1547 H -0.01 0.65 -0.06 -0.55 8.40 8.43 2x0cA1 ASP 1547 HA 0.15 -0.03 0.49 -0.75 4.63 4.48 2x0cA1 ASP 1547 HB2 0.05 0.00 0.12 -0.04 2.71 2.84 2x0cA1 ASP 1547 HB3 0.03 0.08 0.17 -0.04 2.70 2.93 2x0cA1 GLY 1548 H 0.06 0.02 -0.64 -0.55 8.43 7.32 2x0cA1 GLY 1548 HA2 0.03 0.03 0.59 -0.51 4.01 4.15 2x0cA1 GLY 1548 HA3 0.02 0.11 0.11 -0.51 4.01 3.74 2x0cA1 ASP 1549 H 0.03 0.24 -0.15 -0.55 8.40 7.97 2x0cA1 ASP 1549 HA 0.06 -0.00 0.55 -0.75 4.63 4.48 2x0cA1 ASP 1549 HB2 0.01 0.12 -0.10 -0.04 2.71 2.70 2x0cA1 ASP 1549 HB3 -0.00 0.05 0.17 -0.04 2.70 2.88 2x0cA1 PHE 1550 H 0.18 0.13 0.10 -0.55 8.34 8.20 2x0cA1 PHE 1550 HA -0.00 0.22 0.78 -0.75 4.62 4.86 2x0cA1 PHE 1550 HB2 -0.00 0.00 0.14 -0.04 3.15 3.25 2x0cA1 PHE 1550 HB3 -0.00 -0.05 0.26 -0.04 3.06 3.23 2x0cA1 PHE 1550 HD2 -0.00 0.00 -0.10 -0.04 7.28 7.14 2x0cA1 PHE 1550 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.32 2x0cA1 PHE 1550 HZ -0.00 0.05 -0.04 -0.04 7.32 7.29 2x0cA1 THR 1551 H -0.07 0.32 0.22 -0.55 8.28 8.19 2x0cA1 THR 1551 HA 0.07 0.22 0.70 -0.75 4.39 4.63 2x0cA1 THR 1551 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2x0cA1 THR 1551 HG23 0.03 0.05 -0.20 -0.04 1.22 1.05 2x0cA1 GLU 1552 H 0.02 0.18 0.19 -0.55 8.60 8.44 2x0cA1 GLU 1552 HA 0.01 0.19 0.42 -0.75 4.29 4.16 2x0cA1 GLU 1552 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 2x0cA1 GLU 1552 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 2x0cA1 GLU 1552 HG2 0.04 -0.04 0.08 -0.04 2.34 2.39 2x0cA1 GLU 1552 HG3 0.02 0.03 0.06 -0.04 2.34 2.42 2x0cA1 GLU 1553 H -0.01 0.06 -0.04 -0.55 8.60 8.06 2x0cA1 GLU 1553 HA -0.02 0.16 0.61 -0.75 4.29 4.28 2x0cA1 GLU 1553 HB2 -0.02 0.06 0.06 -0.04 2.09 2.14 2x0cA1 GLU 1553 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 2x0cA1 GLU 1553 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2x0cA1 GLU 1553 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 2x0cA1 ASN 1554 H -0.06 0.04 -0.18 -0.55 8.53 7.79 2x0cA1 ASN 1554 HA -0.07 0.05 0.52 -0.75 4.76 4.51 2x0cA1 ASN 1554 HB2 -0.13 -0.04 0.21 -0.04 2.88 2.89 2x0cA1 ASN 1554 HB3 -0.14 0.05 -0.02 -0.04 2.79 2.65 2x0cA1 ASN 1554 HD21 -0.03 -0.07 0.03 -0.04 7.03 6.92 2x0cA1 ASN 1554 HD22 -0.05 0.50 0.18 -0.04 7.74 8.34 2x0cA1 ARG 1555 H -0.14 0.50 -0.17 -0.55 8.46 8.09 2x0cA1 ARG 1555 HA -0.20 0.02 0.55 -0.75 4.34 3.97 2x0cA1 ARG 1555 HB2 -0.23 -0.01 0.10 -0.04 1.90 1.71 2x0cA1 ARG 1555 HB3 -0.07 0.07 0.20 -0.04 1.80 1.96 2x0cA1 ARG 1555 HG2 -0.03 0.01 -0.10 -0.04 1.67 1.52 2x0cA1 ARG 1555 HG3 -0.05 -0.04 0.06 -0.04 1.67 1.60 2x0cA1 ARG 1555 HD2 0.11 -0.09 -0.04 -0.04 3.22 3.16 2x0cA1 ARG 1555 HD3 0.04 -0.07 0.01 -0.04 3.22 3.16 2x0cA1 ALA 1556 H -0.05 0.49 -0.11 -0.55 8.40 8.18 2x0cA1 ALA 1556 HA -0.03 0.04 0.49 -0.75 4.34 4.08 2x0cA1 ALA 1556 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 2x0cA1 GLN 1557 H -0.05 0.56 -0.09 -0.55 8.47 8.34 2x0cA1 GLN 1557 HA -0.03 -0.00 0.59 -0.75 4.36 4.17 2x0cA1 GLN 1557 HB2 -0.05 0.16 0.18 -0.04 2.15 2.40 2x0cA1 GLN 1557 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.93 2x0cA1 GLN 1557 HG2 -0.03 0.13 0.03 -0.04 2.40 2.48 2x0cA1 GLN 1557 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.25 2x0cA1 GLN 1557 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 2x0cA1 GLN 1557 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.57 2x0cA1 CYS 1558 H -0.07 0.51 -0.11 -0.55 8.50 8.28 2x0cA1 CYS 1558 HA -0.04 -0.01 0.34 -0.75 4.58 4.12 2x0cA1 CYS 1558 HB2 -0.06 0.08 0.01 -0.04 2.97 2.96 2x0cA1 CYS 1558 HB3 -0.04 -0.06 -0.03 -0.04 2.97 2.80 2x0cA1 ARG 1559 H -0.04 0.48 -0.23 -0.55 8.46 8.12 2x0cA1 ARG 1559 HA -0.02 0.00 0.38 -0.75 4.34 3.95 2x0cA1 ARG 1559 HB2 -0.02 0.09 0.07 -0.04 1.90 2.00 2x0cA1 ARG 1559 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 2x0cA1 ARG 1559 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 2x0cA1 ARG 1559 HG3 -0.01 -0.04 -0.25 -0.04 1.67 1.33 2x0cA1 ARG 1559 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 2x0cA1 ARG 1559 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2x0cA1 ALA 1560 H -0.02 0.59 -0.08 -0.55 8.40 8.35 2x0cA1 ALA 1560 HA -0.01 -0.04 0.48 -0.75 4.34 4.01 2x0cA1 ALA 1560 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 2x0cA1 ALA 1561 H -0.02 0.62 -0.09 -0.55 8.40 8.37 2x0cA1 ALA 1561 HA -0.01 -0.05 0.35 -0.75 4.34 3.87 2x0cA1 ALA 1561 HB3 -0.02 0.02 0.05 -0.04 1.41 1.43 2x0cA1 THR 1562 H -0.01 0.48 -0.32 -0.55 8.28 7.88 2x0cA1 THR 1562 HA -0.01 0.00 0.62 -0.75 4.39 4.25 2x0cA1 THR 1562 HB -0.01 -0.12 0.10 -0.04 4.32 4.25 2x0cA1 THR 1562 HG23 -0.01 0.06 0.03 -0.04 1.22 1.25 2x0cA1 ALA 1563 H -0.01 0.55 -0.02 -0.55 8.40 8.37 2x0cA1 ALA 1563 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 2x0cA1 ALA 1563 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2x0cA1 PRO 1564 HA -0.01 0.04 0.47 -0.51 4.44 4.43 2x0cA1 PRO 1564 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.24 2x0cA1 PRO 1564 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2x0cA1 PRO 1564 HG2 -0.01 0.13 0.09 -0.04 2.03 2.20 2x0cA1 PRO 1564 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 2x0cA1 PRO 1564 HD2 -0.01 0.31 0.03 -0.04 3.68 3.97 2x0cA1 PRO 1564 HD3 -0.01 0.06 0.09 -0.04 3.65 3.75 2x0cA1 LEU 1565 H -0.00 0.41 -0.22 -0.55 8.37 8.02 2x0cA1 LEU 1565 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 2x0cA1 LEU 1565 HB2 0.00 0.09 0.04 -0.04 1.64 1.74 2x0cA1 LEU 1565 HB3 0.00 0.13 0.17 -0.04 1.64 1.90 2x0cA1 LEU 1565 HG 0.02 -0.03 -0.22 -0.04 1.64 1.37 2x0cA1 LEU 1565 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.87 2x0cA1 LEU 1565 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2x0cA1 LEU 1566 H -0.00 0.90 0.04 -0.55 8.37 8.76 2x0cA1 LEU 1566 HA 0.01 -0.04 0.46 -0.75 4.35 4.02 2x0cA1 LEU 1566 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 2x0cA1 LEU 1566 HB3 -0.00 0.09 0.16 -0.04 1.64 1.85 2x0cA1 LEU 1566 HG 0.00 -0.06 0.02 -0.04 1.64 1.56 2x0cA1 LEU 1566 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 2x0cA1 LEU 1566 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.63 2x0cA1 GLU 1567 H -0.01 0.78 -0.04 -0.55 8.60 8.79 2x0cA1 GLU 1567 HA -0.02 -0.01 0.54 -0.75 4.29 4.05 2x0cA1 GLU 1567 HB2 -0.01 0.09 0.15 -0.04 2.09 2.27 2x0cA1 GLU 1567 HB3 -0.02 0.12 0.11 -0.04 1.99 2.17 2x0cA1 GLU 1567 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.22 2x0cA1 GLU 1567 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2x0cA1 ALA 1568 H -0.01 0.49 -0.33 -0.55 8.40 8.00 2x0cA1 ALA 1568 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 2x0cA1 ALA 1568 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2x0cA1 VAL 1569 H 0.01 0.63 0.04 -0.55 8.24 8.37 2x0cA1 VAL 1569 HA 0.03 0.01 0.59 -0.75 4.13 4.00 2x0cA1 VAL 1569 HB 0.03 0.08 0.16 -0.04 2.12 2.35 2x0cA1 VAL 1569 HG13 0.12 -0.03 -0.03 -0.04 0.97 0.99 2x0cA1 VAL 1569 HG23 0.07 0.04 0.02 -0.04 0.95 1.04 2x0cA1 ASP 1570 H -0.02 0.80 -0.09 -0.55 8.40 8.55 2x0cA1 ASP 1570 HA -0.07 -0.05 0.59 -0.75 4.63 4.35 2x0cA1 ASP 1570 HB2 -0.03 0.10 0.18 -0.04 2.71 2.93 2x0cA1 ASP 1570 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 2x0cA1 ASN 1571 H -0.05 0.71 -0.03 -0.55 8.53 8.62 2x0cA1 ASN 1571 HA -0.06 0.01 0.44 -0.75 4.76 4.40 2x0cA1 ASN 1571 HB2 -0.09 0.08 0.12 -0.04 2.88 2.95 2x0cA1 ASN 1571 HB3 -0.13 -0.05 0.05 -0.04 2.79 2.62 2x0cA1 ASN 1571 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.87 2x0cA1 ASN 1571 HD22 -0.08 -0.02 -0.00 -0.04 7.74 7.60 2x0cA1 LEU 1572 H -0.10 0.24 -0.58 -0.55 8.37 7.39 2x0cA1 LEU 1572 HA -0.08 0.07 0.42 -0.75 4.35 4.02 2x0cA1 LEU 1572 HB2 -0.04 0.19 0.15 -0.04 1.64 1.90 2x0cA1 LEU 1572 HB3 -0.10 -0.08 0.23 -0.04 1.64 1.65 2x0cA1 LEU 1572 HG 0.07 -0.01 -0.03 -0.04 1.64 1.63 2x0cA1 LEU 1572 HD13 0.29 -0.00 -0.05 -0.04 0.93 1.13 2x0cA1 LEU 1572 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 2x0cA1 SER 1573 H -0.37 0.73 0.25 -0.55 8.46 8.51 2x0cA1 SER 1573 HA -2.26 -0.08 0.40 -0.75 4.49 1.79 2x0cA1 SER 1573 HB2 -0.23 -0.09 0.01 -0.04 3.95 3.60 2x0cA1 SER 1573 HB3 -0.33 -0.07 0.15 -0.04 3.93 3.63 2x0cA1 ALA 1574 H -0.17 0.36 -0.22 -0.55 8.40 7.82 2x0cA1 ALA 1574 HA -0.08 0.03 0.58 -0.75 4.34 4.11 2x0cA1 ALA 1574 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2x0cA1 PHE 1575 H 0.03 0.37 -0.19 -0.55 8.34 7.99 2x0cA1 PHE 1575 HA -0.08 -0.01 0.32 -0.75 4.62 4.10 2x0cA1 PHE 1575 HB2 -0.12 -0.10 0.14 -0.04 3.15 3.02 2x0cA1 PHE 1575 HB3 -0.20 0.42 0.31 -0.04 3.06 3.55 2x0cA1 PHE 1575 HD2 -0.27 0.01 -0.09 -0.04 7.28 6.88 2x0cA1 PHE 1575 HE2 -0.81 -0.03 -0.07 -0.04 7.38 6.42 2x0cA1 PHE 1575 HZ -0.33 -0.09 0.04 -0.04 7.32 6.89 2x0cA1 ALA 1576 H -0.17 0.65 -0.29 -0.55 8.40 8.04 2x0cA1 ALA 1576 HA -0.50 0.04 0.41 -0.75 4.34 3.52 2x0cA1 ALA 1576 HB3 0.11 -0.03 -0.00 -0.04 1.41 1.44 2x0cA1 SER 1577 H -0.07 0.30 -0.13 -0.55 8.46 8.02 2x0cA1 SER 1577 HA 0.09 0.06 0.54 -0.75 4.49 4.43 2x0cA1 SER 1577 HB2 0.06 -0.04 0.21 -0.04 3.95 4.14 2x0cA1 SER 1577 HB3 0.10 -0.13 0.14 -0.04 3.93 3.99 2x0cA1 ASN 1578 H -0.04 0.28 -0.89 -0.55 8.53 7.34 2x0cA1 ASN 1578 HA 0.01 -0.00 0.51 -0.75 4.76 4.53 2x0cA1 ASN 1578 HB2 0.29 0.09 0.01 -0.04 2.88 3.23 2x0cA1 ASN 1578 HB3 0.04 -0.10 0.12 -0.04 2.79 2.81 2x0cA1 ASN 1578 HD21 0.05 -0.09 0.04 -0.04 7.03 6.98 2x0cA1 ASN 1578 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65 2x0cA1 PRO 1579 HA -0.01 0.15 0.70 -0.51 4.44 4.76 2x0cA1 PRO 1579 HB2 -0.10 -0.13 0.23 -0.04 2.28 2.24 2x0cA1 PRO 1579 HB3 -0.04 0.06 0.18 -0.04 2.02 2.18 2x0cA1 PRO 1579 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2x0cA1 PRO 1579 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2x0cA1 PRO 1579 HD2 -0.04 0.09 0.08 -0.04 3.68 3.77 2x0cA1 PRO 1579 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 2x0cA1 GLU 1580 H -0.15 0.10 0.11 -0.55 8.60 8.11 2x0cA1 GLU 1580 HA -0.18 0.06 0.27 -0.75 4.29 3.68 2x0cA1 GLU 1580 HB2 -0.40 0.06 0.25 -0.04 2.09 1.95 2x0cA1 GLU 1580 HB3 -0.23 -0.03 0.16 -0.04 1.99 1.85 2x0cA1 GLU 1580 HG2 -0.42 -0.11 -0.25 -0.04 2.34 1.51 2x0cA1 GLU 1580 HG3 -1.12 0.08 -0.12 -0.04 2.34 1.13 2x0cA1 PHE 1581 H -0.02 -0.13 -0.41 -0.55 8.34 7.23 2x0cA1 PHE 1581 HA 0.02 0.09 0.87 -0.75 4.62 4.85 2x0cA1 PHE 1581 HB2 -0.02 0.21 0.11 -0.04 3.15 3.41 2x0cA1 PHE 1581 HB3 0.06 -0.23 0.13 -0.04 3.06 2.98 2x0cA1 PHE 1581 HD2 -0.05 -0.03 0.04 -0.04 7.28 7.20 2x0cA1 PHE 1581 HE2 -0.09 -0.06 -0.01 -0.04 7.38 7.19 2x0cA1 PHE 1581 HZ 0.04 -0.19 -0.01 -0.04 7.32 7.12 2x0cA1 SER 1582 H 0.09 0.10 0.05 -0.55 8.46 8.15 2x0cA1 SER 1582 HA 0.08 -0.03 0.58 -0.75 4.49 4.36 2x0cA1 SER 1582 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 2x0cA1 SER 1582 HB3 0.03 0.12 0.04 -0.04 3.93 4.08 2x0cA1 SER 1583 H 0.04 -0.01 0.16 -0.55 8.46 8.10 2x0cA1 SER 1583 HA 0.02 0.18 0.29 -0.75 4.49 4.23 2x0cA1 SER 1583 HB2 0.01 0.16 -0.00 -0.04 3.95 4.08 2x0cA1 SER 1583 HB3 0.01 -0.41 0.32 -0.04 3.93 3.81 2x0cA1 VAL 1584 H 0.02 0.69 0.27 -0.55 8.24 8.67 2x0cA1 VAL 1584 HA 0.01 0.11 0.78 -0.75 4.13 4.28 2x0cA1 VAL 1584 HB 0.01 -0.09 0.19 -0.04 2.12 2.19 2x0cA1 VAL 1584 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 2x0cA1 VAL 1584 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 2x0cA1 PRO 1585 HA 0.03 0.07 0.52 -0.51 4.44 4.56 2x0cA1 PRO 1585 HB2 0.03 0.17 0.01 -0.04 2.28 2.45 2x0cA1 PRO 1585 HB3 0.02 -0.06 0.09 -0.04 2.02 2.04 2x0cA1 PRO 1585 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 2x0cA1 PRO 1585 HG3 0.01 -0.03 0.06 -0.04 2.03 2.04 2x0cA1 PRO 1585 HD2 0.01 0.04 0.22 -0.04 3.68 3.92 2x0cA1 PRO 1585 HD3 0.01 0.12 0.11 -0.04 3.65 3.85 2x0cA1 ALA 1586 H 0.11 0.65 0.39 -0.55 8.40 9.00 2x0cA1 ALA 1586 HA 0.06 0.25 0.19 -0.75 4.34 4.09 2x0cA1 ALA 1586 HB3 0.15 -0.08 0.00 -0.04 1.41 1.44 2x0cA1 GLN 1587 H 0.01 0.61 0.24 -0.55 8.47 8.78 2x0cA1 GLN 1587 HA 0.01 0.15 0.86 -0.75 4.36 4.63 2x0cA1 GLN 1587 HB2 0.00 -0.02 0.24 -0.04 2.15 2.33 2x0cA1 GLN 1587 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 2x0cA1 GLN 1587 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 2x0cA1 GLN 1587 HG3 0.01 0.19 -0.14 -0.04 2.39 2.41 2x0cA1 GLN 1587 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 2x0cA1 GLN 1587 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 2x0cA1 ILE 1588 H 0.00 0.24 -0.02 -0.55 8.25 7.92 2x0cA1 ILE 1588 HA -0.03 0.12 0.69 -0.75 4.18 4.21 2x0cA1 ILE 1588 HB -0.00 0.02 0.01 -0.04 1.89 1.88 2x0cA1 ILE 1588 HG12 -0.08 0.07 -0.41 -0.04 1.49 1.03 2x0cA1 ILE 1588 HG13 -0.02 -0.08 -0.41 -0.04 1.21 0.66 2x0cA1 ILE 1588 HG23 -0.03 0.07 -0.17 -0.04 0.93 0.76 2x0cA1 ILE 1588 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.74 2x0cA1 SER 1589 H -0.02 0.14 0.13 -0.55 8.46 8.16 2x0cA1 SER 1589 HA -0.01 0.20 0.44 -0.75 4.49 4.37 2x0cA1 SER 1589 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2x0cA1 SER 1589 HB3 -0.02 0.34 -0.18 -0.04 3.93 4.03 2x0cA1 PRO 1590 HA -0.00 0.12 0.48 -0.51 4.44 4.52 2x0cA1 PRO 1590 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 2x0cA1 PRO 1590 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2x0cA1 PRO 1590 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 2x0cA1 PRO 1590 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2x0cA1 PRO 1590 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2x0cA1 PRO 1590 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 2x0cA1 GLU 1591 H -0.01 0.12 -0.20 -0.55 8.60 7.96 2x0cA1 GLU 1591 HA -0.01 0.11 0.39 -0.75 4.29 4.02 2x0cA1 GLU 1591 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 2x0cA1 GLU 1591 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 2x0cA1 GLU 1591 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 2x0cA1 GLU 1591 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 2x0cA1 GLY 1592 H -0.02 0.02 -0.17 -0.55 8.43 7.71 2x0cA1 GLY 1592 HA2 -0.03 0.10 0.55 -0.51 4.01 4.12 2x0cA1 GLY 1592 HA3 -0.03 0.17 0.33 -0.51 4.01 3.96 2x0cA1 ARG 1593 H -0.01 0.59 -0.22 -0.55 8.46 8.26 2x0cA1 ARG 1593 HA -0.00 0.07 0.36 -0.75 4.34 4.01 2x0cA1 ARG 1593 HB2 -0.00 0.08 0.13 -0.04 1.90 2.06 2x0cA1 ARG 1593 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 2x0cA1 ARG 1593 HG2 -0.00 0.05 -0.14 -0.04 1.67 1.53 2x0cA1 ARG 1593 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.54 2x0cA1 ARG 1593 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2x0cA1 ARG 1593 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2x0cA1 ALA 1594 H -0.01 0.43 -0.17 -0.55 8.40 8.10 2x0cA1 ALA 1594 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2x0cA1 ALA 1594 HB3 -0.00 0.00 0.10 -0.04 1.41 1.46 2x0cA1 ALA 1595 H -0.01 0.42 -0.25 -0.55 8.40 8.01 2x0cA1 ALA 1595 HA -0.01 0.03 0.51 -0.75 4.34 4.12 2x0cA1 ALA 1595 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2x0cA1 MET 1596 H -0.01 0.47 -0.23 -0.55 8.47 8.16 2x0cA1 MET 1596 HA 0.01 0.06 0.64 -0.75 4.52 4.48 2x0cA1 MET 1596 HB2 0.02 -0.12 0.15 -0.04 2.15 2.15 2x0cA1 MET 1596 HB3 -0.01 0.04 0.10 -0.04 2.03 2.13 2x0cA1 MET 1596 HG2 0.00 0.20 0.19 -0.04 2.63 2.98 2x0cA1 MET 1596 HG3 0.02 -0.08 -0.09 -0.04 2.56 2.37 2x0cA1 MET 1596 HE3 0.05 -0.01 -0.18 -0.04 2.10 1.92 2x0cA1 GLU 1597 H 0.01 0.30 -0.34 -0.55 8.60 8.01 2x0cA1 GLU 1597 HA 0.02 -0.01 0.22 -0.75 4.29 3.76 2x0cA1 GLU 1597 HB2 0.01 0.19 0.16 -0.04 2.09 2.40 2x0cA1 GLU 1597 HB3 0.01 0.13 0.13 -0.04 1.99 2.21 2x0cA1 GLU 1597 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 2x0cA1 GLU 1597 HG3 0.01 -0.08 -0.13 -0.04 2.34 2.09 2x0cA1 PRO 1598 HA 0.02 0.02 0.52 -0.51 4.44 4.49 2x0cA1 PRO 1598 HB2 0.02 0.04 -0.07 -0.04 2.28 2.23 2x0cA1 PRO 1598 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 2x0cA1 PRO 1598 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 2x0cA1 PRO 1598 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 2x0cA1 PRO 1598 HD2 0.01 0.31 -0.27 -0.04 3.68 3.70 2x0cA1 PRO 1598 HD3 0.01 0.20 0.09 -0.04 3.65 3.91 2x0cA1 ILE 1599 H 0.03 0.33 -0.22 -0.55 8.25 7.83 2x0cA1 ILE 1599 HA 0.04 0.01 0.63 -0.75 4.18 4.11 2x0cA1 ILE 1599 HB 0.03 0.22 0.15 -0.04 1.89 2.25 2x0cA1 ILE 1599 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2x0cA1 ILE 1599 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 2x0cA1 ILE 1599 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2x0cA1 ILE 1599 HD13 0.07 0.01 -0.07 -0.04 0.88 0.85 2x0cA1 VAL 1600 H 0.03 0.53 -0.03 -0.55 8.24 8.22 2x0cA1 VAL 1600 HA 0.04 0.03 0.34 -0.75 4.13 3.78 2x0cA1 VAL 1600 HB 0.02 0.02 0.12 -0.04 2.12 2.25 2x0cA1 VAL 1600 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 2x0cA1 VAL 1600 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 2x0cA1 ILE 1601 H 0.02 0.70 -0.01 -0.55 8.25 8.42 2x0cA1 ILE 1601 HA 0.02 0.05 0.28 -0.75 4.18 3.78 2x0cA1 ILE 1601 HB 0.02 0.03 0.08 -0.04 1.89 1.98 2x0cA1 ILE 1601 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.43 2x0cA1 ILE 1601 HG13 0.02 -0.02 -0.19 -0.04 1.21 0.98 2x0cA1 ILE 1601 HG23 0.02 0.04 -0.02 -0.04 0.93 0.93 2x0cA1 ILE 1601 HD13 0.01 -0.02 0.06 -0.04 0.88 0.89 2x0cA1 SER 1602 H 0.03 0.48 -0.15 -0.55 8.46 8.27 2x0cA1 SER 1602 HA 0.03 -0.01 0.77 -0.75 4.49 4.53 2x0cA1 SER 1602 HB2 0.04 0.08 0.21 -0.04 3.95 4.25 2x0cA1 SER 1602 HB3 0.04 0.01 0.15 -0.04 3.93 4.08 2x0cA1 ALA 1603 H 0.07 0.59 -0.16 -0.55 8.40 8.35 2x0cA1 ALA 1603 HA 0.08 -0.02 0.45 -0.75 4.34 4.10 2x0cA1 ALA 1603 HB3 0.12 0.03 0.08 -0.04 1.41 1.59 2x0cA1 LYS 1604 H 0.03 0.67 -0.04 -0.55 8.42 8.53 2x0cA1 LYS 1604 HA 0.01 0.04 0.52 -0.75 4.32 4.13 2x0cA1 LYS 1604 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 2x0cA1 LYS 1604 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.67 2x0cA1 LYS 1604 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2x0cA1 LYS 1604 HG3 0.02 0.26 0.09 -0.04 1.46 1.79 2x0cA1 LYS 1604 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 2x0cA1 LYS 1604 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 2x0cA1 LYS 1604 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.81 2x0cA1 LYS 1604 HE3 0.02 0.19 -0.07 -0.04 2.99 3.09 2x0cA1 THR 1605 H 0.01 0.58 -0.18 -0.55 8.28 8.15 2x0cA1 THR 1605 HA 0.00 -0.02 0.41 -0.75 4.39 4.03 2x0cA1 THR 1605 HB 0.01 0.12 0.19 -0.04 4.32 4.60 2x0cA1 THR 1605 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 2x0cA1 MET 1606 H -0.02 0.68 -0.11 -0.55 8.47 8.47 2x0cA1 MET 1606 HA -0.07 -0.01 0.45 -0.75 4.52 4.13 2x0cA1 MET 1606 HB2 -0.13 0.03 0.06 -0.04 2.15 2.07 2x0cA1 MET 1606 HB3 -0.10 0.17 0.15 -0.04 2.03 2.20 2x0cA1 MET 1606 HG2 -0.20 -0.06 -0.30 -0.04 2.63 2.04 2x0cA1 MET 1606 HG3 -0.25 -0.01 0.03 -0.04 2.56 2.28 2x0cA1 MET 1606 HE3 -0.11 0.02 -0.03 -0.04 2.10 1.94 2x0cA1 LEU 1607 H -0.04 0.61 -0.14 -0.55 8.37 8.25 2x0cA1 LEU 1607 HA -0.06 -0.00 0.54 -0.75 4.35 4.07 2x0cA1 LEU 1607 HB2 -0.02 0.13 0.15 -0.04 1.64 1.87 2x0cA1 LEU 1607 HB3 -0.03 -0.05 -0.07 -0.04 1.64 1.46 2x0cA1 LEU 1607 HG -0.01 0.09 0.06 -0.04 1.64 1.74 2x0cA1 LEU 1607 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2x0cA1 LEU 1607 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2x0cA1 GLU 1608 H -0.02 0.68 -0.06 -0.55 8.60 8.65 2x0cA1 GLU 1608 HA -0.04 0.02 0.53 -0.75 4.29 4.04 2x0cA1 GLU 1608 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 2x0cA1 GLU 1608 HB3 -0.01 0.06 0.18 -0.04 1.99 2.18 2x0cA1 GLU 1608 HG2 -0.00 -0.02 -0.20 -0.04 2.34 2.08 2x0cA1 GLU 1608 HG3 -0.03 -0.06 0.08 -0.04 2.34 2.29 2x0cA1 SER 1609 H -0.03 0.63 -0.11 -0.55 8.46 8.40 2x0cA1 SER 1609 HA -0.08 -0.01 0.42 -0.75 4.49 4.06 2x0cA1 SER 1609 HB2 0.01 0.11 0.08 -0.04 3.95 4.11 2x0cA1 SER 1609 HB3 0.09 0.05 0.14 -0.04 3.93 4.17 2x0cA1 ALA 1610 H -0.07 0.72 -0.09 -0.55 8.40 8.42 2x0cA1 ALA 1610 HA -0.06 -0.03 0.54 -0.75 4.34 4.03 2x0cA1 ALA 1610 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 2x0cA1 GLY 1611 H -0.10 0.61 -0.28 -0.55 8.43 8.12 2x0cA1 GLY 1611 HA2 -0.08 -0.00 0.50 -0.51 4.01 3.92 2x0cA1 GLY 1611 HA3 -0.09 0.12 0.31 -0.51 4.01 3.84 2x0cA1 GLY 1612 H -0.31 0.43 -0.15 -0.55 8.43 7.86 2x0cA1 GLY 1612 HA2 -0.29 0.01 0.38 -0.51 4.01 3.61 2x0cA1 GLY 1612 HA3 -1.21 0.06 0.29 -0.51 4.01 2.64 2x0cA1 LEU 1613 H -0.23 0.52 -0.22 -0.55 8.37 7.89 2x0cA1 LEU 1613 HA 0.05 -0.02 0.40 -0.75 4.35 4.03 2x0cA1 LEU 1613 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 2x0cA1 LEU 1613 HB3 -0.03 0.12 0.19 -0.04 1.64 1.88 2x0cA1 LEU 1613 HG 0.08 -0.03 0.06 -0.04 1.64 1.72 2x0cA1 LEU 1613 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.92 2x0cA1 LEU 1613 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.69 2x0cA1 ILE 1614 H -0.07 0.66 -0.10 -0.55 8.25 8.19 2x0cA1 ILE 1614 HA -0.01 -0.01 0.38 -0.75 4.18 3.79 2x0cA1 ILE 1614 HB -0.06 0.13 0.15 -0.04 1.89 2.06 2x0cA1 ILE 1614 HG12 -0.07 -0.07 -0.00 -0.04 1.49 1.31 2x0cA1 ILE 1614 HG13 -0.05 0.02 0.04 -0.04 1.21 1.18 2x0cA1 ILE 1614 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2x0cA1 ILE 1614 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 2x0cA1 GLN 1615 H -0.07 0.72 -0.09 -0.55 8.47 8.49 2x0cA1 GLN 1615 HA -0.02 0.02 0.56 -0.75 4.36 4.17 2x0cA1 GLN 1615 HB2 -0.05 0.06 0.11 -0.04 2.15 2.23 2x0cA1 GLN 1615 HB3 -0.06 0.06 0.12 -0.04 2.02 2.09 2x0cA1 GLN 1615 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.27 2x0cA1 GLN 1615 HG3 -0.03 -0.04 -0.09 -0.04 2.39 2.19 2x0cA1 GLN 1615 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.91 2x0cA1 GLN 1615 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 2x0cA1 THR 1616 H -0.03 0.52 -0.27 -0.55 8.28 7.95 2x0cA1 THR 1616 HA -0.06 0.02 0.42 -0.75 4.39 4.02 2x0cA1 THR 1616 HB -0.00 0.10 0.14 -0.04 4.32 4.51 2x0cA1 THR 1616 HG23 -0.11 -0.04 0.01 -0.04 1.22 1.04 2x0cA1 ALA 1617 H -0.01 0.67 -0.01 -0.55 8.40 8.49 2x0cA1 ALA 1617 HA -0.13 -0.02 0.46 -0.75 4.34 3.90 2x0cA1 ALA 1617 HB3 0.21 0.01 0.04 -0.04 1.41 1.64 2x0cA1 ARG 1618 H 0.06 0.56 -0.32 -0.55 8.46 8.20 2x0cA1 ARG 1618 HA 0.18 -0.01 0.32 -0.75 4.34 4.08 2x0cA1 ARG 1618 HB2 0.06 0.05 0.15 -0.04 1.90 2.11 2x0cA1 ARG 1618 HB3 0.01 0.27 0.16 -0.04 1.80 2.19 2x0cA1 ARG 1618 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 2x0cA1 ARG 1618 HG3 0.06 -0.07 0.10 -0.04 1.67 1.72 2x0cA1 ARG 1618 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2x0cA1 ARG 1618 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.20 2x0cA1 ALA 1619 H -0.07 0.33 -0.36 -0.55 8.40 7.76 2x0cA1 ALA 1619 HA -0.07 0.04 0.48 -0.75 4.34 4.03 2x0cA1 ALA 1619 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 2x0cA1 LEU 1620 H -0.22 0.37 -0.07 -0.55 8.37 7.90 2x0cA1 LEU 1620 HA -0.27 0.21 0.13 -0.75 4.35 3.66 2x0cA1 LEU 1620 HB2 -0.48 0.02 0.10 -0.04 1.64 1.24 2x0cA1 LEU 1620 HB3 -0.67 -0.02 -0.08 -0.04 1.64 0.83 2x0cA1 LEU 1620 HG -0.50 0.06 -0.01 -0.04 1.64 1.15 2x0cA1 LEU 1620 HD13 -1.39 -0.03 -0.22 -0.04 0.93 -0.76 2x0cA1 LEU 1620 HD23 -0.97 0.02 -0.01 -0.04 0.89 -0.11 2x0cA1 ALA 1621 H -0.29 0.44 -0.42 -0.55 8.40 7.59 2x0cA1 ALA 1621 HA -0.38 0.06 0.34 -0.75 4.34 3.61 2x0cA1 ALA 1621 HB3 -0.91 0.00 -0.04 -0.04 1.41 0.42 2x0cA1 VAL 1622 H -0.15 0.24 -0.46 -0.55 8.24 7.33 2x0cA1 VAL 1622 HA -0.06 0.03 0.70 -0.75 4.13 4.05 2x0cA1 VAL 1622 HB -0.06 0.12 0.15 -0.04 2.12 2.28 2x0cA1 VAL 1622 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.81 2x0cA1 VAL 1622 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.87 2x0cA1 ASN 1623 H -0.09 0.48 -0.05 -0.55 8.53 8.32 2x0cA1 ASN 1623 HA -0.01 0.16 0.68 -0.75 4.76 4.83 2x0cA1 ASN 1623 HB2 -0.02 0.02 -0.09 -0.04 2.88 2.75 2x0cA1 ASN 1623 HB3 -0.04 -0.02 0.10 -0.04 2.79 2.79 2x0cA1 ASN 1623 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 2x0cA1 ASN 1623 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2x0cA1 PRO 1624 HA 0.02 0.05 0.54 -0.51 4.44 4.54 2x0cA1 PRO 1624 HB2 0.39 -0.12 0.16 -0.04 2.28 2.67 2x0cA1 PRO 1624 HB3 0.24 0.20 0.01 -0.04 2.02 2.43 2x0cA1 PRO 1624 HG2 0.10 -0.09 0.01 -0.04 2.03 2.01 2x0cA1 PRO 1624 HG3 0.08 0.19 0.07 -0.04 2.03 2.33 2x0cA1 PRO 1624 HD2 0.03 -0.01 0.11 -0.04 3.68 3.77 2x0cA1 PRO 1624 HD3 -0.00 0.26 -0.17 -0.04 3.65 3.69 2x0cA1 ARG 1625 H 0.06 0.10 -0.48 -0.55 8.46 7.60 2x0cA1 ARG 1625 HA 0.15 0.11 0.61 -0.75 4.34 4.46 2x0cA1 ARG 1625 HB2 0.04 -0.00 0.17 -0.04 1.90 2.07 2x0cA1 ARG 1625 HB3 0.05 -0.03 0.12 -0.04 1.80 1.90 2x0cA1 ARG 1625 HG2 0.06 0.01 -0.02 -0.04 1.67 1.68 2x0cA1 ARG 1625 HG3 0.07 0.02 -0.08 -0.04 1.67 1.63 2x0cA1 ARG 1625 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 2x0cA1 ARG 1625 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2x0cA1 ASP 1626 H 0.28 0.28 -0.12 -0.55 8.40 8.29 2x0cA1 ASP 1626 HA 0.05 0.12 0.65 -0.75 4.63 4.69 2x0cA1 ASP 1626 HB2 -0.03 0.21 -0.50 -0.04 2.71 2.34 2x0cA1 ASP 1626 HB3 -0.13 -0.02 0.05 -0.04 2.70 2.55 2x0cA1 PRO 1627 HA 0.26 0.06 0.47 -0.51 4.44 4.73 2x0cA1 PRO 1627 HB2 0.06 0.05 0.01 -0.04 2.28 2.37 2x0cA1 PRO 1627 HB3 0.08 0.03 0.07 -0.04 2.02 2.17 2x0cA1 PRO 1627 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 2x0cA1 PRO 1627 HG3 0.09 0.05 0.04 -0.04 2.03 2.17 2x0cA1 PRO 1627 HD2 0.06 0.14 0.14 -0.04 3.68 3.98 2x0cA1 PRO 1627 HD3 0.09 0.15 -0.07 -0.04 3.65 3.78 2x0cA1 PRO 1628 HA 0.03 0.08 0.48 -0.51 4.44 4.51 2x0cA1 PRO 1628 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2x0cA1 PRO 1628 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2x0cA1 PRO 1628 HG2 0.01 0.08 0.05 -0.04 2.03 2.12 2x0cA1 PRO 1628 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 2x0cA1 PRO 1628 HD2 0.03 0.08 -0.00 -0.04 3.68 3.75 2x0cA1 PRO 1628 HD3 0.04 0.13 0.09 -0.04 3.65 3.87 2x0cA1 ARG 1629 H -0.04 0.20 -0.23 -0.55 8.46 7.84 2x0cA1 ARG 1629 HA -0.07 0.03 0.49 -0.75 4.34 4.04 2x0cA1 ARG 1629 HB2 -0.23 0.12 0.12 -0.04 1.90 1.87 2x0cA1 ARG 1629 HB3 -0.27 0.04 0.05 -0.04 1.80 1.58 2x0cA1 ARG 1629 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.54 2x0cA1 ARG 1629 HG3 -0.07 -0.04 -0.01 -0.04 1.67 1.51 2x0cA1 ARG 1629 HD2 -0.14 0.07 -0.02 -0.04 3.22 3.09 2x0cA1 ARG 1629 HD3 -0.16 0.07 0.04 -0.04 3.22 3.13 2x0cA1 TRP 1630 H 0.06 0.50 -0.02 -0.55 7.97 7.96 2x0cA1 TRP 1630 HA 0.01 0.04 0.41 -0.75 4.62 4.33 2x0cA1 TRP 1630 HB2 0.00 0.04 0.11 -0.04 3.23 3.34 2x0cA1 TRP 1630 HB3 0.00 -0.03 -0.03 -0.04 3.23 3.13 2x0cA1 TRP 1630 HD1 -0.00 -0.13 -0.14 -0.04 7.22 6.91 2x0cA1 TRP 1630 HE1 -0.01 0.48 0.18 -0.04 10.20 10.81 2x0cA1 TRP 1630 HE3 0.02 -0.08 0.06 -0.04 7.59 7.55 2x0cA1 TRP 1630 HZ2 -0.01 0.09 -0.07 -0.04 7.44 7.40 2x0cA1 TRP 1630 HZ3 0.04 -0.07 0.02 -0.04 7.13 7.09 2x0cA1 TRP 1630 HH2 0.03 0.11 0.09 -0.04 7.19 7.37 2x0cA1 SER 1631 H 0.16 0.55 -0.16 -0.55 8.46 8.46 2x0cA1 SER 1631 HA 0.09 0.02 0.60 -0.75 4.49 4.45 2x0cA1 SER 1631 HB2 0.07 0.05 0.14 -0.04 3.95 4.17 2x0cA1 SER 1631 HB3 0.04 0.14 0.14 -0.04 3.93 4.21 2x0cA1 VAL 1632 H 0.01 0.54 -0.06 -0.55 8.24 8.18 2x0cA1 VAL 1632 HA -0.11 0.02 0.56 -0.75 4.13 3.85 2x0cA1 VAL 1632 HB -0.02 0.06 0.18 -0.04 2.12 2.29 2x0cA1 VAL 1632 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2x0cA1 VAL 1632 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 2x0cA1 LEU 1633 H 0.02 0.69 -0.02 -0.55 8.37 8.52 2x0cA1 LEU 1633 HA 0.15 0.00 0.39 -0.75 4.35 4.14 2x0cA1 LEU 1633 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 2x0cA1 LEU 1633 HB3 0.17 0.09 0.16 -0.04 1.64 2.02 2x0cA1 LEU 1633 HG 0.11 -0.09 0.08 -0.04 1.64 1.70 2x0cA1 LEU 1633 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 2x0cA1 LEU 1633 HD23 0.29 -0.00 -0.19 -0.04 0.89 0.94 2x0cA1 ALA 1634 H 0.13 0.61 -0.18 -0.55 8.40 8.42 2x0cA1 ALA 1634 HA 0.10 -0.02 0.40 -0.75 4.34 4.07 2x0cA1 ALA 1634 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 2x0cA1 GLY 1635 H -0.02 0.52 -0.23 -0.55 8.43 8.16 2x0cA1 GLY 1635 HA2 -0.02 -0.01 0.57 -0.51 4.01 4.04 2x0cA1 GLY 1635 HA3 -0.11 0.08 0.34 -0.51 4.01 3.82 2x0cA1 HIS 1636 H -0.07 0.59 -0.07 -0.55 8.41 8.32 2x0cA1 HIS 1636 HA 0.00 0.01 0.44 -0.75 4.63 4.32 2x0cA1 HIS 1636 HB2 0.01 0.10 0.12 -0.04 3.26 3.46 2x0cA1 HIS 1636 HB3 -0.00 0.12 0.02 -0.04 3.20 3.30 2x0cA1 HIS 1636 HD2 -0.01 0.03 -0.38 -0.04 6.97 6.57 2x0cA1 HIS 1636 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 2x0cA1 SER 1637 H 0.11 0.74 -0.00 -0.55 8.46 8.76 2x0cA1 SER 1637 HA 0.05 -0.01 0.48 -0.75 4.49 4.26 2x0cA1 SER 1637 HB2 0.09 0.04 0.10 -0.04 3.95 4.15 2x0cA1 SER 1637 HB3 0.07 0.10 0.15 -0.04 3.93 4.21 2x0cA1 ARG 1638 H 0.04 0.66 -0.13 -0.55 8.46 8.48 2x0cA1 ARG 1638 HA 0.02 -0.01 0.43 -0.75 4.34 4.02 2x0cA1 ARG 1638 HB2 0.01 0.14 0.17 -0.04 1.90 2.18 2x0cA1 ARG 1638 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 2x0cA1 ARG 1638 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 2x0cA1 ARG 1638 HG3 0.02 0.31 0.12 -0.04 1.67 2.08 2x0cA1 ARG 1638 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2x0cA1 ARG 1638 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2x0cA1 THR 1639 H 0.03 0.54 -0.15 -0.55 8.28 8.15 2x0cA1 THR 1639 HA 0.01 -0.01 0.61 -0.75 4.39 4.25 2x0cA1 THR 1639 HB 0.06 0.09 0.16 -0.04 4.32 4.59 2x0cA1 THR 1639 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.18 2x0cA1 VAL 1640 H 0.02 0.55 -0.12 -0.55 8.24 8.14 2x0cA1 VAL 1640 HA -0.04 0.02 0.43 -0.75 4.13 3.79 2x0cA1 VAL 1640 HB -0.01 0.12 0.19 -0.04 2.12 2.39 2x0cA1 VAL 1640 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 2x0cA1 VAL 1640 HG23 -0.02 0.07 -0.05 -0.04 0.95 0.92 2x0cA1 SER 1641 H -0.00 0.60 -0.08 -0.55 8.46 8.43 2x0cA1 SER 1641 HA -0.02 -0.00 0.45 -0.75 4.49 4.17 2x0cA1 SER 1641 HB2 0.01 0.09 0.15 -0.04 3.95 4.15 2x0cA1 SER 1641 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 2x0cA1 ASP 1642 H 0.00 0.72 -0.01 -0.55 8.40 8.57 2x0cA1 ASP 1642 HA 0.01 0.00 0.52 -0.75 4.63 4.41 2x0cA1 ASP 1642 HB2 0.01 0.06 0.15 -0.04 2.71 2.88 2x0cA1 ASP 1642 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 2x0cA1 SER 1643 H -0.00 0.76 -0.05 -0.55 8.46 8.62 2x0cA1 SER 1643 HA 0.01 -0.02 0.58 -0.75 4.49 4.31 2x0cA1 SER 1643 HB2 -0.05 0.09 0.16 -0.04 3.95 4.10 2x0cA1 SER 1643 HB3 -0.01 0.14 0.08 -0.04 3.93 4.09 2x0cA1 ILE 1644 H -0.03 0.48 -0.22 -0.55 8.25 7.93 2x0cA1 ILE 1644 HA 0.09 0.02 0.44 -0.75 4.18 3.98 2x0cA1 ILE 1644 HB -0.03 0.11 0.17 -0.04 1.89 2.11 2x0cA1 ILE 1644 HG12 -0.66 -0.05 0.02 -0.04 1.49 0.76 2x0cA1 ILE 1644 HG13 -0.27 0.06 0.05 -0.04 1.21 1.02 2x0cA1 ILE 1644 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.92 2x0cA1 ILE 1644 HD13 -0.19 -0.01 -0.05 -0.04 0.88 0.59 2x0cA1 LYS 1645 H 0.03 0.57 -0.03 -0.55 8.42 8.42 2x0cA1 LYS 1645 HA 0.05 -0.01 0.49 -0.75 4.32 4.09 2x0cA1 LYS 1645 HB2 0.02 0.14 0.22 -0.04 1.87 2.22 2x0cA1 LYS 1645 HB3 0.03 -0.06 0.01 -0.04 1.79 1.72 2x0cA1 LYS 1645 HG2 0.03 -0.07 0.07 -0.04 1.46 1.44 2x0cA1 LYS 1645 HG3 0.02 0.26 0.13 -0.04 1.46 1.83 2x0cA1 LYS 1645 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2x0cA1 LYS 1645 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 2x0cA1 LYS 1645 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2x0cA1 LYS 1645 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2x0cA1 LYS 1646 H 0.03 0.65 -0.09 -0.55 8.42 8.46 2x0cA1 LYS 1646 HA 0.03 -0.01 0.48 -0.75 4.32 4.06 2x0cA1 LYS 1646 HB2 0.03 0.11 0.19 -0.04 1.87 2.16 2x0cA1 LYS 1646 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2x0cA1 LYS 1646 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2x0cA1 LYS 1646 HG3 0.02 0.06 0.09 -0.04 1.46 1.59 2x0cA1 LYS 1646 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 2x0cA1 LYS 1646 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 2x0cA1 LYS 1646 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2x0cA1 LYS 1646 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2x0cA1 LEU 1647 H 0.08 0.57 -0.13 -0.55 8.37 8.34 2x0cA1 LEU 1647 HA 0.06 0.03 0.42 -0.75 4.35 4.11 2x0cA1 LEU 1647 HB2 0.15 0.07 0.14 -0.04 1.64 1.95 2x0cA1 LEU 1647 HB3 0.22 0.11 0.21 -0.04 1.64 2.14 2x0cA1 LEU 1647 HG 0.35 -0.01 -0.03 -0.04 1.64 1.91 2x0cA1 LEU 1647 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.73 2x0cA1 LEU 1647 HD23 0.16 0.00 0.05 -0.04 0.89 1.07 2x0cA1 ILE 1648 H 0.09 0.77 -0.03 -0.55 8.25 8.53 2x0cA1 ILE 1648 HA 0.01 -0.01 0.49 -0.75 4.18 3.92 2x0cA1 ILE 1648 HB 0.06 0.13 0.19 -0.04 1.89 2.22 2x0cA1 ILE 1648 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.40 2x0cA1 ILE 1648 HG13 0.11 0.03 0.03 -0.04 1.21 1.34 2x0cA1 ILE 1648 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2x0cA1 ILE 1648 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 2x0cA1 THR 1649 H 0.04 0.70 -0.02 -0.55 8.28 8.45 2x0cA1 THR 1649 HA 0.03 -0.02 0.52 -0.75 4.39 4.16 2x0cA1 THR 1649 HB 0.03 0.11 0.15 -0.04 4.32 4.56 2x0cA1 THR 1649 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.13 2x0cA1 SER 1650 H 0.03 0.54 -0.30 -0.55 8.46 8.18 2x0cA1 SER 1650 HA 0.02 0.01 0.37 -0.75 4.49 4.14 2x0cA1 SER 1650 HB2 0.03 0.05 0.06 -0.04 3.95 4.04 2x0cA1 SER 1650 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 2x0cA1 MET 1651 H 0.02 0.67 0.04 -0.55 8.47 8.65 2x0cA1 MET 1651 HA 0.12 0.04 0.51 -0.75 4.52 4.43 2x0cA1 MET 1651 HB2 -0.04 0.10 0.19 -0.04 2.15 2.35 2x0cA1 MET 1651 HB3 -0.09 -0.09 0.03 -0.04 2.03 1.84 2x0cA1 MET 1651 HG2 -0.04 -0.03 0.03 -0.04 2.63 2.55 2x0cA1 MET 1651 HG3 -0.02 0.09 0.08 -0.04 2.56 2.67 2x0cA1 MET 1651 HE3 -0.48 -0.02 -0.13 -0.04 2.10 1.43 2x0cA1 ARG 1652 H 0.03 0.64 -0.16 -0.55 8.46 8.41 2x0cA1 ARG 1652 HA 0.05 0.01 0.56 -0.75 4.34 4.20 2x0cA1 ARG 1652 HB2 0.03 0.10 0.10 -0.04 1.90 2.09 2x0cA1 ARG 1652 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 2x0cA1 ARG 1652 HG2 0.05 -0.07 0.01 -0.04 1.67 1.62 2x0cA1 ARG 1652 HG3 0.02 0.11 0.04 -0.04 1.67 1.81 2x0cA1 ARG 1652 HD2 0.03 0.01 -0.11 -0.04 3.22 3.11 2x0cA1 ARG 1652 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2x0cA1 ASP 1653 H 0.03 0.57 -0.09 -0.55 8.40 8.36 2x0cA1 ASP 1653 HA 0.01 -0.02 0.53 -0.75 4.63 4.40 2x0cA1 ASP 1653 HB2 0.01 0.19 0.19 -0.04 2.71 3.05 2x0cA1 ASP 1653 HB3 0.00 -0.07 0.03 -0.04 2.70 2.62 2x0cA1 LYS 1654 H 0.01 0.34 -0.30 -0.55 8.42 7.91 2x0cA1 LYS 1654 HA -0.07 0.13 0.73 -0.75 4.32 4.36 2x0cA1 LYS 1654 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 2x0cA1 LYS 1654 HB3 -0.16 -0.06 0.07 -0.04 1.79 1.59 2x0cA1 LYS 1654 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.32 2x0cA1 LYS 1654 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 2x0cA1 LYS 1654 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 2x0cA1 LYS 1654 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2x0cA1 LYS 1654 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2x0cA1 LYS 1654 HE3 0.02 -0.04 0.04 -0.04 2.99 2.96 2x0cA1 ALA 1655 H -0.02 0.26 -0.22 -0.55 8.40 7.87 2x0cA1 ALA 1655 HA -0.43 -0.03 0.27 -0.75 4.34 3.40 2x0cA1 ALA 1655 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47 2x0cA1 PRO 1656 HA 0.10 -0.02 0.36 -0.51 4.44 4.37 2x0cA1 PRO 1656 HB2 0.00 0.06 0.02 -0.04 2.28 2.31 2x0cA1 PRO 1656 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 2x0cA1 PRO 1656 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2x0cA1 PRO 1656 HG3 0.05 -0.03 0.04 -0.04 2.03 2.04 2x0cA1 PRO 1656 HD2 -0.02 0.25 -0.48 -0.04 3.68 3.39 2x0cA1 PRO 1656 HD3 0.03 0.26 -0.02 -0.04 3.65 3.88 2x0cA1 GLY 1657 H -0.09 0.50 -0.36 -0.55 8.43 7.94 2x0cA1 GLY 1657 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.78 2x0cA1 GLY 1657 HA3 -0.10 0.07 0.31 -0.51 4.01 3.78 2x0cA1 GLN 1658 H -0.01 0.60 -0.44 -0.55 8.47 8.08 2x0cA1 GLN 1658 HA -0.00 0.25 0.87 -0.75 4.36 4.72 2x0cA1 GLN 1658 HB2 -0.41 0.09 0.04 -0.04 2.15 1.82 2x0cA1 GLN 1658 HB3 0.09 -0.17 0.13 -0.04 2.02 2.03 2x0cA1 GLN 1658 HG2 -0.03 -0.21 0.06 -0.04 2.40 2.18 2x0cA1 GLN 1658 HG3 -0.05 0.09 0.04 -0.04 2.39 2.42 2x0cA1 GLN 1658 HE21 -0.21 0.05 -0.12 -0.04 6.97 6.65 2x0cA1 GLN 1658 HE22 -0.10 -0.01 -0.06 -0.04 7.69 7.47 2x0cA1 LEU 1659 H 0.10 0.28 -0.22 -0.55 8.37 7.98 2x0cA1 LEU 1659 HA 0.10 0.06 0.31 -0.75 4.35 4.06 2x0cA1 LEU 1659 HB2 0.05 0.15 0.12 -0.04 1.64 1.92 2x0cA1 LEU 1659 HB3 0.00 -0.05 0.07 -0.04 1.64 1.63 2x0cA1 LEU 1659 HG 0.25 0.07 -0.04 -0.04 1.64 1.89 2x0cA1 LEU 1659 HD13 0.06 0.03 0.06 -0.04 0.93 1.03 2x0cA1 LEU 1659 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.65