============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 7 0.840 0.619 20.948 0.429 -99.200 -91.000 PHE 11 1.000 -3.837 23.228 16.098 -99.200 -91.000 PHE 21 1.000 0.865 28.371 33.346 -99.200 -91.000 TYR 31 0.840 8.708 18.118 12.708 -99.200 -91.000 HIS 33 0.900 9.854 15.375 8.582 -99.200 -91.000 TRP 39 1.040 6.817 11.581 18.780 -99.200 -91.000 TRP6 39 1.020 5.033 11.872 17.250 -99.200 -91.000 PHE 40 1.000 13.787 16.747 16.322 -99.200 -91.000 PHE 47 1.000 11.400 32.119 21.646 -99.200 -91.000 TYR 68 0.840 -0.377 25.458 20.418 -99.200 -91.000 TYR 69 0.840 3.330 27.223 28.048 -99.200 -91.000 PHE 73 1.000 -4.401 27.976 23.168 -99.200 -91.000 TRP 76 1.040 -14.345 25.583 20.890 -99.200 -91.000 TRP6 76 1.020 -13.196 23.545 20.528 -99.200 -91.000 PHE 94 1.000 1.992 17.781 11.020 -99.200 -91.000 TRP 96 1.040 -2.570 18.903 17.833 -99.200 -91.000 TRP6 96 1.020 -2.505 17.839 15.717 -99.200 -91.000 PHE 103 1.000 -5.142 17.238 23.561 -99.200 -91.000 TYR 109 0.840 -10.832 21.816 8.469 -99.200 -91.000 TYR 117 0.840 -0.646 30.700 3.347 -99.200 -91.000 HIS 121 0.900 -10.262 37.863 8.875 -99.200 -91.000 PHE 130 1.000 -15.289 25.162 2.060 -99.200 -91.000 TYR 135 0.840 -14.128 38.226 8.481 -99.200 -91.000 HIS 149 0.900 -13.861 49.032 14.553 -99.200 -91.000 PHE 153 1.000 -5.286 57.470 23.526 -99.200 -91.000 PHE 156 1.000 -3.708 49.658 27.482 -99.200 -91.000 TRP 164 1.040 -6.460 46.221 23.240 -99.200 -91.000 TRP6 164 1.020 -4.249 46.232 22.404 -99.200 -91.000 TYR 165 0.840 -8.919 37.802 17.175 -99.200 -91.000 TYR 186 0.840 1.664 43.420 35.963 -99.200 -91.000 PHE 187 1.000 0.387 41.925 28.122 -99.200 -91.000 PHE 210 1.000 4.885 50.549 21.700 -99.200 -91.000 TYR 211 0.840 3.917 57.257 27.428 -99.200 -91.000 TYR 237 0.840 3.984 44.891 8.770 -99.200 -91.000 TRP 245 1.040 1.897 37.549 13.914 -99.200 -91.000 TRP6 245 1.020 0.562 39.462 14.328 -99.200 -91.000 HIS 246 0.900 5.249 40.427 6.997 -99.200 -91.000 PHE 253 1.000 18.699 41.522 27.966 -99.200 -91.000 PHE 256 1.000 12.573 50.016 25.667 -99.200 -91.000 PHE 277 1.000 -0.531 47.856 13.371 -99.200 -91.000 TRP 279 1.040 2.912 46.559 21.394 -99.200 -91.000 TRP6 279 1.020 0.927 47.103 20.196 -99.200 -91.000 TRP 280 1.040 5.301 36.393 21.457 -99.200 -91.000 TRP6 280 1.020 7.001 35.803 19.919 -99.200 -91.000 HIS 284 0.900 6.775 28.988 30.208 -99.200 -91.000 HIS 287 0.900 11.322 29.326 34.151 -99.200 -91.000 TRP 291 1.040 5.592 41.932 28.655 -99.200 -91.000 TRP6 291 1.020 4.100 42.710 26.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dduA1 LEU 1294 HA 0.06 -0.13 0.21 -0.75 4.35 3.74 2dduA1 LEU 1294 HB2 0.15 0.05 0.04 -0.04 1.64 1.83 2dduA1 LEU 1294 HB3 0.13 0.06 -0.09 -0.04 1.64 1.69 2dduA1 LEU 1294 HG 0.10 -0.02 0.05 -0.04 1.64 1.73 2dduA1 LEU 1294 HD13 0.16 -0.00 0.03 -0.04 0.93 1.08 2dduA1 LEU 1294 HD23 0.10 -0.01 0.04 -0.04 0.89 0.98 2dduA1 THR 1295 H 0.04 0.06 0.09 -0.55 8.28 7.93 2dduA1 THR 1295 HA -0.01 0.08 0.58 -0.75 4.39 4.28 2dduA1 THR 1295 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 2dduA1 THR 1295 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25 2dduA1 LEU 1296 H -0.07 0.26 0.06 -0.55 8.37 8.07 2dduA1 LEU 1296 HA -0.34 0.10 0.83 -0.75 4.35 4.19 2dduA1 LEU 1296 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.61 2dduA1 LEU 1296 HB3 -0.08 0.07 -0.18 -0.04 1.64 1.41 2dduA1 LEU 1296 HG 0.20 0.01 -0.11 -0.04 1.64 1.70 2dduA1 LEU 1296 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 2dduA1 LEU 1296 HD23 0.20 0.07 -0.34 -0.04 0.89 0.79 2dduA1 LYS 1297 H -1.55 0.13 0.10 -0.55 8.42 6.54 2dduA1 LYS 1297 HA -0.21 0.29 0.87 -0.75 4.32 4.52 2dduA1 LYS 1297 HB2 -0.53 -0.05 0.03 -0.04 1.87 1.28 2dduA1 LYS 1297 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.69 2dduA1 LYS 1297 HG2 -0.10 0.07 0.01 -0.04 1.46 1.40 2dduA1 LYS 1297 HG3 -0.23 -0.02 -0.25 -0.04 1.46 0.92 2dduA1 LYS 1297 HD2 0.11 -0.02 -0.05 -0.04 1.69 1.69 2dduA1 LYS 1297 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.65 2dduA1 LYS 1297 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2dduA1 LYS 1297 HE3 0.00 0.01 -0.07 -0.04 2.99 2.88 2dduA1 PRO 1298 HA 0.02 0.14 0.14 -0.51 4.44 4.22 2dduA1 PRO 1298 HB2 0.05 -0.14 0.20 -0.04 2.28 2.34 2dduA1 PRO 1298 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 2dduA1 PRO 1298 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 2dduA1 PRO 1298 HG3 -0.00 0.08 0.14 -0.04 2.03 2.20 2dduA1 PRO 1298 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 2dduA1 PRO 1298 HD3 -0.06 0.27 0.25 -0.04 3.65 4.08 2dduA1 GLY 1299 H 0.12 0.03 0.01 -0.55 8.43 8.04 2dduA1 GLY 1299 HA2 0.16 0.12 0.24 -0.51 4.01 4.01 2dduA1 GLY 1299 HA3 0.15 -0.09 0.36 -0.51 4.01 3.92 2dduA1 TYR 1300 H 0.34 0.46 -0.67 -0.55 8.29 7.87 2dduA1 TYR 1300 HA 0.10 -0.03 0.56 -0.75 4.56 4.43 2dduA1 TYR 1300 HB2 0.08 0.26 0.12 -0.04 3.06 3.49 2dduA1 TYR 1300 HB3 0.10 -0.04 0.09 -0.04 2.98 3.08 2dduA1 TYR 1300 HD2 0.07 -0.01 -0.13 -0.04 7.15 7.04 2dduA1 TYR 1300 HE2 0.05 0.03 -0.06 -0.04 6.85 6.83 2dduA1 VAL 1301 H 0.15 0.51 0.33 -0.55 8.24 8.68 2dduA1 VAL 1301 HA 0.10 0.27 1.11 -0.75 4.13 4.87 2dduA1 VAL 1301 HB 0.29 0.03 -0.22 -0.04 2.12 2.18 2dduA1 VAL 1301 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.90 2dduA1 VAL 1301 HG23 0.04 0.00 -0.23 -0.04 0.95 0.72 2dduA1 LEU 1302 H 0.05 0.70 0.36 -0.55 8.37 8.93 2dduA1 LEU 1302 HA 0.10 0.17 1.02 -0.75 4.35 4.89 2dduA1 LEU 1302 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.55 2dduA1 LEU 1302 HB3 0.01 -0.05 0.17 -0.04 1.64 1.73 2dduA1 LEU 1302 HG -0.25 0.01 -0.03 -0.04 1.64 1.32 2dduA1 LEU 1302 HD13 -0.73 -0.01 -0.09 -0.04 0.93 0.06 2dduA1 LEU 1302 HD23 0.31 0.01 -0.26 -0.04 0.89 0.91 2dduA1 GLN 1303 H 0.16 0.56 0.37 -0.55 8.47 9.01 2dduA1 GLN 1303 HA 0.04 0.42 1.20 -0.75 4.36 5.26 2dduA1 GLN 1303 HB2 0.21 -0.01 0.18 -0.04 2.15 2.49 2dduA1 GLN 1303 HB3 0.10 0.00 0.09 -0.04 2.02 2.17 2dduA1 GLN 1303 HG2 0.04 0.03 -0.03 -0.04 2.40 2.39 2dduA1 GLN 1303 HG3 0.08 -0.06 -0.55 -0.04 2.39 1.81 2dduA1 GLN 1303 HE21 0.11 0.11 0.03 -0.04 6.97 7.18 2dduA1 GLN 1303 HE22 0.16 0.21 -0.11 -0.04 7.69 7.91 2dduA1 PHE 1304 H -0.22 0.49 0.39 -0.55 8.34 8.45 2dduA1 PHE 1304 HA -0.16 0.32 0.40 -0.75 4.62 4.43 2dduA1 PHE 1304 HB2 -0.20 -0.03 0.15 -0.04 3.15 3.04 2dduA1 PHE 1304 HB3 -0.08 0.06 0.03 -0.04 3.06 3.03 2dduA1 PHE 1304 HD2 0.07 0.09 -0.39 -0.04 7.28 7.01 2dduA1 PHE 1304 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.12 2dduA1 PHE 1304 HZ 0.05 -0.02 -0.14 -0.04 7.32 7.17 2dduA1 LYS 1305 H 0.11 0.57 0.26 -0.55 8.42 8.80 2dduA1 LYS 1305 HA 0.07 0.28 0.83 -0.75 4.32 4.75 2dduA1 LYS 1305 HB2 0.24 -0.01 -0.25 -0.04 1.87 1.81 2dduA1 LYS 1305 HB3 0.24 -0.05 -0.15 -0.04 1.79 1.78 2dduA1 LYS 1305 HG2 -0.05 0.09 -0.29 -0.04 1.46 1.18 2dduA1 LYS 1305 HG3 -0.18 -0.10 -0.30 -0.04 1.46 0.84 2dduA1 LYS 1305 HD2 -0.04 -0.02 -0.18 -0.04 1.69 1.41 2dduA1 LYS 1305 HD3 0.01 0.04 -0.24 -0.04 1.68 1.46 2dduA1 LYS 1305 HE2 0.03 0.05 -0.16 -0.04 2.99 2.87 2dduA1 LYS 1305 HE3 -0.07 -0.06 -0.16 -0.04 2.99 2.65 2dduA1 LEU 1306 H 0.28 0.19 0.18 -0.55 8.37 8.47 2dduA1 LEU 1306 HA 0.14 0.37 0.92 -0.75 4.35 5.02 2dduA1 LEU 1306 HB2 0.00 0.01 -0.24 -0.04 1.64 1.37 2dduA1 LEU 1306 HB3 -0.45 -0.04 -0.02 -0.04 1.64 1.09 2dduA1 LEU 1306 HG 0.03 0.04 -0.09 -0.04 1.64 1.59 2dduA1 LEU 1306 HD13 -0.45 -0.01 -0.14 -0.04 0.93 0.29 2dduA1 LEU 1306 HD23 -0.16 -0.01 -0.19 -0.04 0.89 0.49 2dduA1 ASN 1307 H -0.34 0.71 0.21 -0.55 8.53 8.57 2dduA1 ASN 1307 HA -0.27 0.23 0.56 -0.75 4.76 4.53 2dduA1 ASN 1307 HB2 -1.87 -0.05 -0.19 -0.04 2.88 0.73 2dduA1 ASN 1307 HB3 -1.37 -0.01 0.09 -0.04 2.79 1.46 2dduA1 ASN 1307 HD21 -0.34 0.13 0.03 -0.04 7.03 6.82 2dduA1 ASN 1307 HD22 -1.19 -0.11 -0.18 -0.04 7.74 6.22 2dduA1 ILE 1308 H -0.05 0.24 0.12 -0.55 8.25 8.02 2dduA1 ILE 1308 HA 0.02 0.03 0.49 -0.75 4.18 3.97 2dduA1 ILE 1308 HB 0.05 -0.13 0.13 -0.04 1.89 1.90 2dduA1 ILE 1308 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.43 2dduA1 ILE 1308 HG13 -0.09 -0.04 -0.08 -0.04 1.21 0.96 2dduA1 ILE 1308 HG23 0.05 0.02 -0.13 -0.04 0.93 0.83 2dduA1 ILE 1308 HD13 0.07 0.01 -0.14 -0.04 0.88 0.77 2dduA1 GLY 1309 H -0.05 -0.02 0.07 -0.55 8.43 7.89 2dduA1 GLY 1309 HA2 -0.06 0.16 0.32 -0.51 4.01 3.92 2dduA1 GLY 1309 HA3 -0.03 0.07 0.36 -0.51 4.01 3.91 2dduA1 CYS 1310 H -0.10 0.13 0.13 -0.55 8.50 8.11 2dduA1 CYS 1310 HA -0.05 0.38 0.51 -0.75 4.58 4.66 2dduA1 CYS 1310 HB2 -0.03 0.04 0.07 -0.04 2.97 3.01 2dduA1 CYS 1310 HB3 -0.03 -0.00 0.18 -0.04 2.97 3.07 2dduA1 THR 1311 H 0.00 -0.03 -0.30 -0.55 8.28 7.40 2dduA1 THR 1311 HA 0.00 0.18 0.96 -0.75 4.39 4.78 2dduA1 THR 1311 HB 0.03 0.03 -0.07 -0.04 4.32 4.26 2dduA1 THR 1311 HG23 0.01 -0.11 0.07 -0.04 1.22 1.15 2dduA1 SER 1312 H 0.01 0.15 0.20 -0.55 8.46 8.27 2dduA1 SER 1312 HA 0.01 0.25 0.86 -0.75 4.49 4.85 2dduA1 SER 1312 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2dduA1 SER 1312 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 2dduA1 GLN 1313 H 0.02 -0.01 0.06 -0.55 8.47 7.99 2dduA1 GLN 1313 HA 0.06 0.06 0.55 -0.75 4.36 4.27 2dduA1 GLN 1313 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2dduA1 GLN 1313 HB3 0.04 0.13 -0.03 -0.04 2.02 2.11 2dduA1 GLN 1313 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2dduA1 GLN 1313 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 2dduA1 GLN 1313 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2dduA1 GLN 1313 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2dduA1 PHE 1314 H 0.19 0.07 0.18 -0.55 8.34 8.23 2dduA1 PHE 1314 HA 0.05 0.41 0.60 -0.75 4.62 4.93 2dduA1 PHE 1314 HB2 0.00 -0.02 0.07 -0.04 3.15 3.15 2dduA1 PHE 1314 HB3 -0.01 -0.04 0.10 -0.04 3.06 3.07 2dduA1 PHE 1314 HD2 0.03 -0.01 -0.20 -0.04 7.28 7.06 2dduA1 PHE 1314 HE2 -0.04 -0.05 -0.19 -0.04 7.38 7.06 2dduA1 PHE 1314 HZ 0.05 0.04 -0.15 -0.04 7.32 7.22 2dduA1 SER 1315 H -0.77 0.43 0.17 -0.55 8.46 7.75 2dduA1 SER 1315 HA -0.23 0.11 0.59 -0.75 4.49 4.20 2dduA1 SER 1315 HB2 -0.11 0.12 -0.08 -0.04 3.95 3.84 2dduA1 SER 1315 HB3 -0.18 0.02 0.07 -0.04 3.93 3.80 2dduA1 SER 1316 H -0.09 0.19 0.08 -0.55 8.46 8.09 2dduA1 SER 1316 HA -0.01 0.16 0.65 -0.75 4.49 4.54 2dduA1 SER 1316 HB2 0.39 -0.01 0.03 -0.04 3.95 4.32 2dduA1 SER 1316 HB3 0.12 0.02 0.00 -0.04 3.93 4.03 2dduA1 THR 1317 H -0.07 -0.04 -0.21 -0.55 8.28 7.41 2dduA1 THR 1317 HA 0.01 0.04 0.31 -0.75 4.39 4.00 2dduA1 THR 1317 HB -0.01 0.07 -0.08 -0.04 4.32 4.27 2dduA1 THR 1317 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 2dduA1 ALA 1318 H -0.04 0.01 -0.27 -0.55 8.40 7.55 2dduA1 ALA 1318 HA -0.01 0.21 0.85 -0.75 4.34 4.64 2dduA1 ALA 1318 HB3 -0.00 0.10 -0.03 -0.04 1.41 1.43 2dduA1 PRO 1319 HA -0.03 0.05 0.86 -0.51 4.44 4.80 2dduA1 PRO 1319 HB2 -0.34 -0.03 -0.30 -0.04 2.28 1.58 2dduA1 PRO 1319 HB3 -0.07 -0.09 -0.05 -0.04 2.02 1.76 2dduA1 PRO 1319 HG2 -0.13 0.01 -0.09 -0.04 2.03 1.79 2dduA1 PRO 1319 HG3 0.02 0.02 -0.05 -0.04 2.03 1.97 2dduA1 PRO 1319 HD2 -0.02 0.17 0.15 -0.04 3.68 3.94 2dduA1 PRO 1319 HD3 0.04 0.17 -0.14 -0.04 3.65 3.67 2dduA1 VAL 1320 H -0.09 0.53 0.24 -0.55 8.24 8.37 2dduA1 VAL 1320 HA -0.25 0.30 0.67 -0.75 4.13 4.09 2dduA1 VAL 1320 HB -0.06 -0.06 0.13 -0.04 2.12 2.09 2dduA1 VAL 1320 HG13 -0.40 -0.01 -0.30 -0.04 0.97 0.22 2dduA1 VAL 1320 HG23 -0.30 0.00 -0.05 -0.04 0.95 0.56 2dduA1 LEU 1321 H -0.21 0.74 0.30 -0.55 8.37 8.65 2dduA1 LEU 1321 HA -0.26 0.12 0.94 -0.75 4.35 4.40 2dduA1 LEU 1321 HB2 -0.20 -0.07 0.13 -0.04 1.64 1.46 2dduA1 LEU 1321 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.33 2dduA1 LEU 1321 HG -0.18 -0.03 -0.16 -0.04 1.64 1.23 2dduA1 LEU 1321 HD13 -0.13 0.06 -0.05 -0.04 0.93 0.78 2dduA1 LEU 1321 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.65 2dduA1 LEU 1322 H -0.27 0.65 0.28 -0.55 8.37 8.47 2dduA1 LEU 1322 HA -0.63 0.30 1.04 -0.75 4.35 4.31 2dduA1 LEU 1322 HB2 -0.18 -0.02 0.04 -0.04 1.64 1.43 2dduA1 LEU 1322 HB3 -0.08 0.03 0.24 -0.04 1.64 1.79 2dduA1 LEU 1322 HG -0.20 -0.13 -0.14 -0.04 1.64 1.14 2dduA1 LEU 1322 HD13 -1.39 0.04 -0.04 -0.04 0.93 -0.51 2dduA1 LEU 1322 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2dduA1 GLN 1323 H -0.35 0.62 0.33 -0.55 8.47 8.53 2dduA1 GLN 1323 HA 0.04 0.07 1.02 -0.75 4.36 4.74 2dduA1 GLN 1323 HB2 -0.17 -0.05 -0.05 -0.04 2.15 1.84 2dduA1 GLN 1323 HB3 0.15 0.06 -0.08 -0.04 2.02 2.11 2dduA1 GLN 1323 HG2 -0.04 -0.04 -0.44 -0.04 2.40 1.84 2dduA1 GLN 1323 HG3 -0.16 -0.05 -0.56 -0.04 2.39 1.58 2dduA1 GLN 1323 HE21 -0.06 0.01 -0.13 -0.04 6.97 6.75 2dduA1 GLN 1323 HE22 -0.04 -0.03 -0.20 -0.04 7.69 7.38 2dduA1 TYR 1324 H 0.03 0.73 0.34 -0.55 8.29 8.84 2dduA1 TYR 1324 HA 0.06 0.31 1.12 -0.75 4.56 5.30 2dduA1 TYR 1324 HB2 -0.42 0.03 0.11 -0.04 3.06 2.74 2dduA1 TYR 1324 HB3 0.16 -0.02 -0.08 -0.04 2.98 3.00 2dduA1 TYR 1324 HD2 -0.30 -0.05 -0.30 -0.04 7.15 6.45 2dduA1 TYR 1324 HE2 -0.31 0.10 -0.15 -0.04 6.85 6.45 2dduA1 SER 1325 H -0.22 0.50 0.29 -0.55 8.46 8.50 2dduA1 SER 1325 HA -0.66 0.15 0.84 -0.75 4.49 4.06 2dduA1 SER 1325 HB2 -1.94 0.15 -0.22 -0.04 3.95 1.90 2dduA1 SER 1325 HB3 -0.63 -0.02 0.13 -0.04 3.93 3.36 2dduA1 HIS 1326 H -0.28 0.14 0.14 -0.55 8.41 7.87 2dduA1 HIS 1326 HA -0.11 0.33 0.73 -0.75 4.63 4.82 2dduA1 HIS 1326 HB2 -0.10 -0.05 0.11 -0.04 3.26 3.19 2dduA1 HIS 1326 HB3 -0.07 0.01 -0.03 -0.04 3.20 3.07 2dduA1 HIS 1326 HD2 0.13 0.00 0.00 -0.04 6.97 7.07 2dduA1 HIS 1326 HE1 -0.10 0.30 0.05 -0.04 7.75 7.95 2dduA1 ASP 1327 H -0.21 0.04 0.05 -0.55 8.40 7.73 2dduA1 ASP 1327 HA -0.11 0.23 0.67 -0.75 4.63 4.67 2dduA1 ASP 1327 HB2 -0.15 0.04 0.16 -0.04 2.71 2.72 2dduA1 ASP 1327 HB3 -0.12 0.04 0.07 -0.04 2.70 2.65 2dduA1 ALA 1328 H -0.23 0.11 -0.89 -0.55 8.40 6.85 2dduA1 ALA 1328 HA -0.25 0.04 0.21 -0.75 4.34 3.59 2dduA1 ALA 1328 HB3 -0.08 0.06 -0.08 -0.04 1.41 1.26 2dduA1 GLY 1329 H -0.64 0.04 -0.20 -0.55 8.43 7.08 2dduA1 GLY 1329 HA2 -0.09 0.03 0.22 -0.51 4.01 3.67 2dduA1 GLY 1329 HA3 -0.12 0.23 0.81 -0.51 4.01 4.43 2dduA1 MET 1330 H -0.26 0.19 -0.07 -0.55 8.47 7.78 2dduA1 MET 1330 HA -0.06 0.18 0.33 -0.75 4.52 4.21 2dduA1 MET 1330 HB2 -0.08 0.01 0.03 -0.04 2.15 2.06 2dduA1 MET 1330 HB3 -0.07 0.02 0.02 -0.04 2.03 1.96 2dduA1 MET 1330 HG2 -0.14 0.09 0.03 -0.04 2.63 2.56 2dduA1 MET 1330 HG3 -0.19 -0.07 -0.04 -0.04 2.56 2.22 2dduA1 MET 1330 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 2dduA1 SER 1331 H -0.52 -0.01 -0.07 -0.55 8.46 7.31 2dduA1 SER 1331 HA -0.28 0.24 0.96 -0.75 4.49 4.65 2dduA1 SER 1331 HB2 -0.29 0.03 -0.03 -0.04 3.95 3.62 2dduA1 SER 1331 HB3 -0.45 -0.14 0.07 -0.04 3.93 3.37 2dduA1 TRP 1332 H -0.12 0.23 0.11 -0.55 7.97 7.64 2dduA1 TRP 1332 HA -0.38 0.41 1.03 -0.75 4.62 4.92 2dduA1 TRP 1332 HB2 -0.12 -0.03 0.03 -0.04 3.23 3.06 2dduA1 TRP 1332 HB3 -0.16 0.01 -0.09 -0.04 3.23 2.95 2dduA1 TRP 1332 HD1 -0.09 0.00 -0.21 -0.04 7.22 6.88 2dduA1 TRP 1332 HE1 -0.06 0.11 -0.07 -0.04 10.20 10.14 2dduA1 TRP 1332 HE3 -0.18 0.09 -0.35 -0.04 7.59 7.10 2dduA1 TRP 1332 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 2dduA1 TRP 1332 HZ3 -0.10 0.03 -0.52 -0.04 7.13 6.50 2dduA1 TRP 1332 HH2 -0.03 0.01 -0.28 -0.04 7.19 6.85 2dduA1 PHE 1333 H -0.44 0.41 0.22 -0.55 8.34 7.97 2dduA1 PHE 1333 HA -0.11 0.15 0.78 -0.75 4.62 4.68 2dduA1 PHE 1333 HB2 -0.85 -0.02 -0.00 -0.04 3.15 2.24 2dduA1 PHE 1333 HB3 -0.15 0.11 0.01 -0.04 3.06 2.99 2dduA1 PHE 1333 HD2 -0.09 0.12 0.04 -0.04 7.28 7.31 2dduA1 PHE 1333 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 2dduA1 PHE 1333 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 2dduA1 LEU 1334 H 0.07 0.11 0.06 -0.55 8.37 8.06 2dduA1 LEU 1334 HA 0.03 0.19 0.63 -0.75 4.35 4.44 2dduA1 LEU 1334 HB2 -0.01 -0.08 -0.09 -0.04 1.64 1.42 2dduA1 LEU 1334 HB3 -0.02 0.08 -0.08 -0.04 1.64 1.57 2dduA1 LEU 1334 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 2dduA1 LEU 1334 HD13 -0.07 0.01 0.01 -0.04 0.93 0.83 2dduA1 LEU 1334 HD23 -0.12 0.02 -0.12 -0.04 0.89 0.63 2dduA1 VAL 1335 H 0.10 0.57 0.29 -0.55 8.24 8.65 2dduA1 VAL 1335 HA 0.30 0.03 0.35 -0.75 4.13 4.06 2dduA1 VAL 1335 HB 0.05 0.01 0.10 -0.04 2.12 2.24 2dduA1 VAL 1335 HG13 0.03 0.00 -0.19 -0.04 0.97 0.78 2dduA1 VAL 1335 HG23 0.18 -0.00 -0.19 -0.04 0.95 0.90 2dduA1 LYS 1336 H 0.03 0.11 -0.04 -0.55 8.42 7.97 2dduA1 LYS 1336 HA 0.03 0.18 0.63 -0.75 4.32 4.40 2dduA1 LYS 1336 HB2 0.01 -0.04 0.08 -0.04 1.87 1.89 2dduA1 LYS 1336 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2dduA1 LYS 1336 HG2 0.03 -0.07 -0.41 -0.04 1.46 0.97 2dduA1 LYS 1336 HG3 0.03 0.07 -0.08 -0.04 1.46 1.43 2dduA1 LYS 1336 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2dduA1 LYS 1336 HD3 0.01 0.06 0.08 -0.04 1.68 1.79 2dduA1 LYS 1336 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 2dduA1 LYS 1336 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2dduA1 GLU 1337 H -0.02 0.22 -0.01 -0.55 8.60 8.23 2dduA1 GLU 1337 HA -0.08 0.05 0.57 -0.75 4.29 4.08 2dduA1 GLU 1337 HB2 -0.09 -0.00 0.07 -0.04 2.09 2.02 2dduA1 GLU 1337 HB3 -0.11 0.05 0.03 -0.04 1.99 1.92 2dduA1 GLU 1337 HG2 -0.19 0.05 -0.02 -0.04 2.34 2.15 2dduA1 GLU 1337 HG3 -0.13 -0.04 0.07 -0.04 2.34 2.20 2dduA1 GLY 1338 H -0.07 -0.04 -0.31 -0.55 8.43 7.47 2dduA1 GLY 1338 HA2 0.01 0.23 0.03 -0.51 4.01 3.78 2dduA1 GLY 1338 HA3 -0.44 0.17 0.69 -0.51 4.01 3.91 2dduA1 CYS 1339 H 0.15 0.42 0.18 -0.55 8.50 8.71 2dduA1 CYS 1339 HA 0.00 0.09 0.86 -0.75 4.58 4.78 2dduA1 CYS 1339 HB2 0.04 0.03 0.03 -0.04 2.97 3.04 2dduA1 CYS 1339 HB3 0.13 0.11 0.24 -0.04 2.97 3.40 2dduA1 PHE 1340 H 0.13 0.14 0.05 -0.55 8.34 8.10 2dduA1 PHE 1340 HA -0.01 0.25 0.63 -0.75 4.62 4.73 2dduA1 PHE 1340 HB2 -0.03 -0.05 -0.01 -0.04 3.15 3.02 2dduA1 PHE 1340 HB3 -0.08 -0.07 0.00 -0.04 3.06 2.86 2dduA1 PHE 1340 HD2 0.06 -0.02 -0.48 -0.04 7.28 6.80 2dduA1 PHE 1340 HE2 0.24 0.01 -0.11 -0.04 7.38 7.48 2dduA1 PHE 1340 HZ 0.18 0.05 0.01 -0.04 7.32 7.52 2dduA1 PRO 1341 HA 0.00 0.11 0.33 -0.51 4.44 4.37 2dduA1 PRO 1341 HB2 -0.11 -0.05 -0.11 -0.04 2.28 1.96 2dduA1 PRO 1341 HB3 -0.07 0.04 0.01 -0.04 2.02 1.96 2dduA1 PRO 1341 HG2 -0.24 0.12 0.02 -0.04 2.03 1.89 2dduA1 PRO 1341 HG3 -0.14 0.07 -0.00 -0.04 2.03 1.91 2dduA1 PRO 1341 HD2 -0.24 0.05 0.17 -0.04 3.68 3.62 2dduA1 PRO 1341 HD3 -0.18 0.20 0.15 -0.04 3.65 3.78 2dduA1 ALA 1342 H 0.01 0.00 -0.34 -0.55 8.40 7.53 2dduA1 ALA 1342 HA -0.03 0.17 0.55 -0.75 4.34 4.27 2dduA1 ALA 1342 HB3 -0.05 -0.03 -0.00 -0.04 1.41 1.28 2dduA1 SER 1343 H 0.07 0.16 -0.30 -0.55 8.46 7.84 2dduA1 SER 1343 HA -0.01 -0.03 0.33 -0.75 4.49 4.02 2dduA1 SER 1343 HB2 0.03 0.13 0.10 -0.04 3.95 4.17 2dduA1 SER 1343 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2dduA1 ALA 1344 H -0.02 0.05 0.04 -0.55 8.40 7.93 2dduA1 ALA 1344 HA -0.00 0.23 0.54 -0.75 4.34 4.36 2dduA1 ALA 1344 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2dduA1 GLY 1345 H -0.02 0.17 -0.08 -0.55 8.43 7.95 2dduA1 GLY 1345 HA2 -0.02 0.22 0.80 -0.51 4.01 4.50 2dduA1 GLY 1345 HA3 -0.03 -0.01 0.38 -0.51 4.01 3.84 2dduA1 LYS 1346 H -0.02 0.21 0.12 -0.55 8.42 8.18 2dduA1 LYS 1346 HA -0.00 0.15 0.87 -0.75 4.32 4.58 2dduA1 LYS 1346 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 2dduA1 LYS 1346 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 2dduA1 LYS 1346 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 2dduA1 LYS 1346 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.31 2dduA1 LYS 1346 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 2dduA1 LYS 1346 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2dduA1 LYS 1346 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2dduA1 LYS 1346 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2dduA1 GLY 1347 H 0.01 0.16 0.08 -0.55 8.43 8.13 2dduA1 GLY 1347 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 2dduA1 GLY 1347 HA3 0.01 0.16 0.59 -0.51 4.01 4.25 2dduA1 CYS 1348 H 0.00 0.06 -0.57 -0.55 8.50 7.45 2dduA1 CYS 1348 HA 0.02 0.07 0.31 -0.75 4.58 4.22 2dduA1 CYS 1348 HB2 0.01 0.18 -0.20 -0.04 2.97 2.92 2dduA1 CYS 1348 HB3 -0.01 -0.11 -0.15 -0.04 2.97 2.67 2dduA1 GLU 1349 H 0.02 0.19 -0.03 -0.55 8.60 8.23 2dduA1 GLU 1349 HA 0.01 0.27 0.80 -0.75 4.29 4.62 2dduA1 GLU 1349 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2dduA1 GLU 1349 HB3 0.01 0.22 -0.15 -0.04 1.99 2.03 2dduA1 GLU 1349 HG2 0.01 -0.24 -0.03 -0.04 2.34 2.04 2dduA1 GLU 1349 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 2dduA1 GLY 1350 H 0.02 0.22 0.13 -0.55 8.43 8.25 2dduA1 GLY 1350 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2dduA1 GLY 1350 HA3 0.02 -0.01 0.35 -0.51 4.01 3.85 2dduA1 ASN 1351 H 0.02 0.13 0.18 -0.55 8.53 8.32 2dduA1 ASN 1351 HA 0.03 0.24 0.71 -0.75 4.76 4.99 2dduA1 ASN 1351 HB2 0.03 0.05 0.18 -0.04 2.88 3.10 2dduA1 ASN 1351 HB3 0.03 -0.01 0.04 -0.04 2.79 2.80 2dduA1 ASN 1351 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 2dduA1 ASN 1351 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2dduA1 SER 1352 H 0.03 0.20 -0.15 -0.55 8.46 7.99 2dduA1 SER 1352 HA 0.03 0.22 0.83 -0.75 4.49 4.82 2dduA1 SER 1352 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2dduA1 SER 1352 HB3 0.02 -0.06 0.01 -0.04 3.93 3.86 2dduA1 ARG 1353 H 0.03 0.10 -0.28 -0.55 8.46 7.76 2dduA1 ARG 1353 HA 0.03 0.01 0.24 -0.75 4.34 3.86 2dduA1 ARG 1353 HB2 0.05 0.02 -0.23 -0.04 1.90 1.70 2dduA1 ARG 1353 HB3 0.03 -0.09 -0.27 -0.04 1.80 1.43 2dduA1 ARG 1353 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.54 2dduA1 ARG 1353 HG3 0.05 -0.05 -0.29 -0.04 1.67 1.33 2dduA1 ARG 1353 HD2 0.03 0.22 -0.15 -0.04 3.22 3.28 2dduA1 ARG 1353 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.08 2dduA1 GLU 1354 H 0.04 0.18 0.08 -0.55 8.60 8.35 2dduA1 GLU 1354 HA 0.04 0.14 0.82 -0.75 4.29 4.54 2dduA1 GLU 1354 HB2 0.01 -0.05 0.17 -0.04 2.09 2.18 2dduA1 GLU 1354 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 2dduA1 GLU 1354 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 2dduA1 GLU 1354 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 2dduA1 LEU 1355 H 0.09 0.10 -0.07 -0.55 8.37 7.95 2dduA1 LEU 1355 HA 0.21 0.16 0.32 -0.75 4.35 4.29 2dduA1 LEU 1355 HB2 0.21 -0.06 0.01 -0.04 1.64 1.77 2dduA1 LEU 1355 HB3 0.33 0.06 -0.02 -0.04 1.64 1.98 2dduA1 LEU 1355 HG 0.09 -0.04 -0.14 -0.04 1.64 1.52 2dduA1 LEU 1355 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2dduA1 LEU 1355 HD23 0.10 -0.01 -0.35 -0.04 0.89 0.59 2dduA1 SER 1356 H 0.42 0.48 0.35 -0.55 8.46 9.16 2dduA1 SER 1356 HA -0.17 0.11 0.85 -0.75 4.49 4.53 2dduA1 SER 1356 HB2 0.04 0.16 -0.31 -0.04 3.95 3.80 2dduA1 SER 1356 HB3 0.08 -0.16 0.04 -0.04 3.93 3.85 2dduA1 GLU 1357 H -0.32 0.15 0.10 -0.55 8.60 7.98 2dduA1 GLU 1357 HA 0.63 0.11 0.40 -0.75 4.29 4.68 2dduA1 GLU 1357 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.02 2dduA1 GLU 1357 HB3 0.15 0.07 0.08 -0.04 1.99 2.25 2dduA1 GLU 1357 HG2 -1.10 0.03 -0.04 -0.04 2.34 1.19 2dduA1 GLU 1357 HG3 -1.16 -0.11 0.06 -0.04 2.34 1.09 2dduA1 PRO 1358 HA 0.00 0.08 0.25 -0.51 4.44 4.27 2dduA1 PRO 1358 HB2 -0.05 -0.04 -0.07 -0.04 2.28 2.08 2dduA1 PRO 1358 HB3 -0.03 0.28 -0.08 -0.04 2.02 2.15 2dduA1 PRO 1358 HG2 0.14 -0.02 0.07 -0.04 2.03 2.19 2dduA1 PRO 1358 HG3 0.23 0.03 0.07 -0.04 2.03 2.32 2dduA1 PRO 1358 HD2 0.48 0.09 0.22 -0.04 3.68 4.43 2dduA1 PRO 1358 HD3 0.55 0.15 0.17 -0.04 3.65 4.47 2dduA1 THR 1359 H -0.07 0.38 0.17 -0.55 8.28 8.22 2dduA1 THR 1359 HA -0.26 0.19 0.69 -0.75 4.39 4.26 2dduA1 THR 1359 HB -0.04 -0.01 0.23 -0.04 4.32 4.46 2dduA1 THR 1359 HG23 0.11 0.03 -0.04 -0.04 1.22 1.27 2dduA1 VAL 1360 H -0.42 0.57 -0.42 -0.55 8.24 7.42 2dduA1 VAL 1360 HA -0.51 0.18 0.86 -0.75 4.13 3.90 2dduA1 VAL 1360 HB -0.29 0.00 -0.01 -0.04 2.12 1.78 2dduA1 VAL 1360 HG13 -0.49 -0.01 -0.19 -0.04 0.97 0.24 2dduA1 VAL 1360 HG23 -0.17 -0.01 -0.21 -0.04 0.95 0.51 2dduA1 TYR 1361 H -0.32 0.67 0.11 -0.55 8.29 8.20 2dduA1 TYR 1361 HA 0.19 0.14 0.91 -0.75 4.56 5.04 2dduA1 TYR 1361 HB2 -0.20 -0.02 0.13 -0.04 3.06 2.92 2dduA1 TYR 1361 HB3 -0.33 -0.01 -0.06 -0.04 2.98 2.54 2dduA1 TYR 1361 HD2 0.18 0.03 -0.17 -0.04 7.15 7.15 2dduA1 TYR 1361 HE2 0.19 0.02 -0.13 -0.04 6.85 6.90 2dduA1 TYR 1362 H 0.37 0.17 0.13 -0.55 8.29 8.41 2dduA1 TYR 1362 HA 0.12 0.08 0.47 -0.75 4.56 4.47 2dduA1 TYR 1362 HB2 0.39 -0.12 0.10 -0.04 3.06 3.38 2dduA1 TYR 1362 HB3 0.39 0.13 0.00 -0.04 2.98 3.46 2dduA1 TYR 1362 HD2 0.23 0.01 0.02 -0.04 7.15 7.37 2dduA1 TYR 1362 HE2 0.01 0.06 -0.05 -0.04 6.85 6.82 2dduA1 THR 1363 H 0.07 0.25 0.23 -0.55 8.28 8.28 2dduA1 THR 1363 HA 0.14 -0.04 0.54 -0.75 4.39 4.27 2dduA1 THR 1363 HB 0.02 0.10 0.14 -0.04 4.32 4.54 2dduA1 THR 1363 HG23 -0.12 -0.00 0.13 -0.04 1.22 1.19 2dduA1 GLY 1364 H 0.13 0.03 0.12 -0.55 8.43 8.17 2dduA1 GLY 1364 HA2 0.08 0.17 -0.05 -0.51 4.01 3.71 2dduA1 GLY 1364 HA3 0.16 0.15 0.38 -0.51 4.01 4.18 2dduA1 ASP 1365 H 0.25 0.51 -0.18 -0.55 8.40 8.44 2dduA1 ASP 1365 HA -0.01 0.12 0.81 -0.75 4.63 4.81 2dduA1 ASP 1365 HB2 0.19 0.16 0.12 -0.04 2.71 3.14 2dduA1 ASP 1365 HB3 -0.16 0.01 0.15 -0.04 2.70 2.66 2dduA1 PHE 1366 H 0.20 -0.04 -0.19 -0.55 8.34 7.75 2dduA1 PHE 1366 HA 0.01 0.28 0.89 -0.75 4.62 5.04 2dduA1 PHE 1366 HB2 0.01 -0.15 0.09 -0.04 3.15 3.06 2dduA1 PHE 1366 HB3 -0.05 0.11 0.10 -0.04 3.06 3.17 2dduA1 PHE 1366 HD2 0.06 0.10 -0.11 -0.04 7.28 7.28 2dduA1 PHE 1366 HE2 0.12 -0.03 -0.08 -0.04 7.38 7.34 2dduA1 PHE 1366 HZ 0.07 0.04 -0.10 -0.04 7.32 7.28 2dduA1 GLU 1367 H -0.01 0.24 -0.21 -0.55 8.60 8.08 2dduA1 GLU 1367 HA -0.00 -0.07 0.36 -0.75 4.29 3.82 2dduA1 GLU 1367 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 2dduA1 GLU 1367 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.83 2dduA1 GLU 1367 HG2 0.00 0.30 -0.27 -0.04 2.34 2.33 2dduA1 GLU 1367 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2dduA1 GLU 1368 H 0.00 0.09 -0.04 -0.55 8.60 8.10 2dduA1 GLU 1368 HA -0.05 0.14 0.76 -0.75 4.29 4.40 2dduA1 GLU 1368 HB2 0.09 0.19 0.01 -0.04 2.09 2.33 2dduA1 GLU 1368 HB3 0.09 -0.03 0.13 -0.04 1.99 2.14 2dduA1 GLU 1368 HG2 0.00 -0.08 0.04 -0.04 2.34 2.26 2dduA1 GLU 1368 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 2dduA1 TRP 1369 H 0.25 0.07 0.10 -0.55 7.97 7.85 2dduA1 TRP 1369 HA 0.08 0.19 0.51 -0.75 4.62 4.65 2dduA1 TRP 1369 HB2 0.05 -0.02 0.09 -0.04 3.23 3.30 2dduA1 TRP 1369 HB3 0.04 -0.01 -0.11 -0.04 3.23 3.10 2dduA1 TRP 1369 HD1 0.03 -0.02 0.02 -0.04 7.22 7.21 2dduA1 TRP 1369 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.14 2dduA1 TRP 1369 HE3 0.02 -0.11 -0.33 -0.04 7.59 7.13 2dduA1 TRP 1369 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.33 2dduA1 TRP 1369 HZ3 -0.01 0.11 -0.65 -0.04 7.13 6.53 2dduA1 TRP 1369 HH2 -0.03 0.08 -0.15 -0.04 7.19 7.05 2dduA1 THR 1370 H 0.30 0.27 0.23 -0.55 8.28 8.53 2dduA1 THR 1370 HA 0.19 0.15 0.90 -0.75 4.39 4.87 2dduA1 THR 1370 HB 0.46 -0.02 0.11 -0.04 4.32 4.83 2dduA1 THR 1370 HG23 0.14 0.03 -0.12 -0.04 1.22 1.22 2dduA1 ARG 1371 H 0.12 0.16 0.09 -0.55 8.46 8.27 2dduA1 ARG 1371 HA -0.06 0.24 0.85 -0.75 4.34 4.61 2dduA1 ARG 1371 HB2 0.04 -0.07 0.01 -0.04 1.90 1.83 2dduA1 ARG 1371 HB3 0.04 0.02 0.09 -0.04 1.80 1.90 2dduA1 ARG 1371 HG2 -0.07 0.05 -0.42 -0.04 1.67 1.18 2dduA1 ARG 1371 HG3 -0.01 -0.03 -0.10 -0.04 1.67 1.48 2dduA1 ARG 1371 HD2 -0.01 0.05 -0.12 -0.04 3.22 3.09 2dduA1 ARG 1371 HD3 -0.02 0.01 -0.18 -0.04 3.22 2.99 2dduA1 ILE 1372 H -0.49 0.68 0.37 -0.55 8.25 8.26 2dduA1 ILE 1372 HA -0.15 0.16 0.88 -0.75 4.18 4.31 2dduA1 ILE 1372 HB -1.50 -0.03 0.05 -0.04 1.89 0.38 2dduA1 ILE 1372 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 2dduA1 ILE 1372 HG13 -0.16 0.01 -0.54 -0.04 1.21 0.49 2dduA1 ILE 1372 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 2dduA1 ILE 1372 HD13 -0.56 -0.01 -0.15 -0.04 0.88 0.12 2dduA1 THR 1373 H -0.09 0.27 0.10 -0.55 8.28 8.01 2dduA1 THR 1373 HA -0.05 0.31 1.10 -0.75 4.39 4.99 2dduA1 THR 1373 HB -0.11 0.02 0.08 -0.04 4.32 4.28 2dduA1 THR 1373 HG23 -0.09 -0.01 -0.18 -0.04 1.22 0.89 2dduA1 ILE 1374 H -0.00 0.75 0.30 -0.55 8.25 8.75 2dduA1 ILE 1374 HA -0.05 0.20 0.96 -0.75 4.18 4.54 2dduA1 ILE 1374 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 2dduA1 ILE 1374 HG12 0.07 0.04 -0.13 -0.04 1.49 1.42 2dduA1 ILE 1374 HG13 0.05 -0.08 -0.48 -0.04 1.21 0.66 2dduA1 ILE 1374 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.63 2dduA1 ILE 1374 HD13 0.21 -0.01 -0.13 -0.04 0.88 0.90 2dduA1 ALA 1375 H -0.13 0.21 0.12 -0.55 8.40 8.06 2dduA1 ALA 1375 HA -0.07 0.19 0.78 -0.75 4.34 4.48 2dduA1 ALA 1375 HB3 -0.20 -0.01 0.04 -0.04 1.41 1.21 2dduA1 ILE 1376 H 0.08 0.59 0.20 -0.55 8.25 8.57 2dduA1 ILE 1376 HA 0.04 -0.01 0.33 -0.75 4.18 3.78 2dduA1 ILE 1376 HB 0.14 0.19 0.13 -0.04 1.89 2.31 2dduA1 ILE 1376 HG12 0.14 0.02 -0.29 -0.04 1.49 1.31 2dduA1 ILE 1376 HG13 0.19 -0.06 -0.19 -0.04 1.21 1.11 2dduA1 ILE 1376 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.67 2dduA1 ILE 1376 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 2dduA1 PRO 1377 HA 0.02 0.09 0.44 -0.51 4.44 4.48 2dduA1 PRO 1377 HB2 0.01 -0.19 0.02 -0.04 2.28 2.09 2dduA1 PRO 1377 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 2dduA1 PRO 1377 HG2 -0.02 -0.11 -0.00 -0.04 2.03 1.86 2dduA1 PRO 1377 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 2dduA1 PRO 1377 HD2 -0.01 0.05 0.13 -0.04 3.68 3.81 2dduA1 PRO 1377 HD3 0.00 0.30 0.22 -0.04 3.65 4.13 2dduA1 ARG 1378 H 0.02 0.15 0.13 -0.55 8.46 8.21 2dduA1 ARG 1378 HA 0.01 0.10 0.46 -0.75 4.34 4.16 2dduA1 ARG 1378 HB2 0.01 -0.05 0.06 -0.04 1.90 1.89 2dduA1 ARG 1378 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 2dduA1 ARG 1378 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 2dduA1 ARG 1378 HG3 0.03 0.05 0.11 -0.04 1.67 1.81 2dduA1 ARG 1378 HD2 0.02 0.08 0.06 -0.04 3.22 3.35 2dduA1 ARG 1378 HD3 0.02 -0.11 0.17 -0.04 3.22 3.25 2dduA1 SER 1379 H 0.02 0.06 -0.10 -0.55 8.46 7.89 2dduA1 SER 1379 HA 0.03 0.01 0.31 -0.75 4.49 4.08 2dduA1 SER 1379 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2dduA1 SER 1379 HB3 0.02 0.11 -0.11 -0.04 3.93 3.91 2dduA1 LEU 1380 H 0.00 0.37 -0.64 -0.55 8.37 7.56 2dduA1 LEU 1380 HA 0.15 0.13 0.89 -0.75 4.35 4.76 2dduA1 LEU 1380 HB2 -0.35 -0.05 0.15 -0.04 1.64 1.35 2dduA1 LEU 1380 HB3 -0.14 -0.01 -0.11 -0.04 1.64 1.34 2dduA1 LEU 1380 HG -0.07 0.02 -0.06 -0.04 1.64 1.49 2dduA1 LEU 1380 HD13 -0.15 0.00 -0.10 -0.04 0.93 0.64 2dduA1 LEU 1380 HD23 -0.31 -0.01 0.00 -0.04 0.89 0.53 2dduA1 ALA 1381 H 0.01 0.65 -0.01 -0.55 8.40 8.50 2dduA1 ALA 1381 HA -0.01 0.13 0.51 -0.75 4.34 4.22 2dduA1 ALA 1381 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 2dduA1 SER 1382 H -0.07 0.22 -0.74 -0.55 8.46 7.32 2dduA1 SER 1382 HA -0.13 0.06 0.29 -0.75 4.49 3.96 2dduA1 SER 1382 HB2 -1.10 -0.05 0.13 -0.04 3.95 2.90 2dduA1 SER 1382 HB3 -0.35 -0.03 0.04 -0.04 3.93 3.55 2dduA1 SER 1383 H -0.59 0.04 0.08 -0.55 8.46 7.44 2dduA1 SER 1383 HA -0.11 0.20 0.84 -0.75 4.49 4.66 2dduA1 SER 1383 HB2 -0.15 -0.05 -0.00 -0.04 3.95 3.70 2dduA1 SER 1383 HB3 -0.15 0.09 0.06 -0.04 3.93 3.89 2dduA1 LYS 1384 H -0.05 0.04 0.11 -0.55 8.42 7.97 2dduA1 LYS 1384 HA -0.02 0.16 0.32 -0.75 4.32 4.02 2dduA1 LYS 1384 HB2 -0.00 0.14 -0.22 -0.04 1.87 1.75 2dduA1 LYS 1384 HB3 -0.02 -0.12 0.01 -0.04 1.79 1.62 2dduA1 LYS 1384 HG2 -0.03 0.03 0.08 -0.04 1.46 1.49 2dduA1 LYS 1384 HG3 -0.02 0.02 -0.05 -0.04 1.46 1.37 2dduA1 LYS 1384 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.63 2dduA1 LYS 1384 HD3 -0.04 -0.06 0.10 -0.04 1.68 1.64 2dduA1 LYS 1384 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2dduA1 LYS 1384 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2dduA1 THR 1385 H -0.03 0.44 0.37 -0.55 8.28 8.51 2dduA1 THR 1385 HA -0.07 0.16 0.78 -0.75 4.39 4.51 2dduA1 THR 1385 HB -0.33 -0.01 0.08 -0.04 4.32 4.01 2dduA1 THR 1385 HG23 -0.70 -0.04 -0.11 -0.04 1.22 0.33 2dduA1 ARG 1386 H -0.22 0.52 0.41 -0.55 8.46 8.62 2dduA1 ARG 1386 HA -0.04 0.21 0.88 -0.75 4.34 4.63 2dduA1 ARG 1386 HB2 -0.15 -0.11 0.15 -0.04 1.90 1.75 2dduA1 ARG 1386 HB3 0.13 0.01 -0.06 -0.04 1.80 1.84 2dduA1 ARG 1386 HG2 0.07 0.03 0.06 -0.04 1.67 1.79 2dduA1 ARG 1386 HG3 -0.02 0.10 -0.10 -0.04 1.67 1.60 2dduA1 ARG 1386 HD2 -0.06 -0.14 -0.10 -0.04 3.22 2.87 2dduA1 ARG 1386 HD3 0.08 -0.02 -0.10 -0.04 3.22 3.15 2dduA1 PHE 1387 H 0.26 0.21 0.14 -0.55 8.34 8.39 2dduA1 PHE 1387 HA 0.08 0.28 1.15 -0.75 4.62 5.37 2dduA1 PHE 1387 HB2 0.15 -0.04 0.03 -0.04 3.15 3.25 2dduA1 PHE 1387 HB3 -0.67 0.04 -0.02 -0.04 3.06 2.37 2dduA1 PHE 1387 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 2dduA1 PHE 1387 HE2 0.03 0.01 -0.11 -0.04 7.38 7.26 2dduA1 PHE 1387 HZ 0.01 0.03 -0.11 -0.04 7.32 7.21 2dduA1 ARG 1388 H -0.11 0.82 0.34 -0.55 8.46 8.96 2dduA1 ARG 1388 HA 0.03 0.12 0.83 -0.75 4.34 4.57 2dduA1 ARG 1388 HB2 -0.93 0.00 -0.22 -0.04 1.90 0.72 2dduA1 ARG 1388 HB3 -0.56 -0.06 0.01 -0.04 1.80 1.14 2dduA1 ARG 1388 HG2 -0.43 -0.01 -0.23 -0.04 1.67 0.96 2dduA1 ARG 1388 HG3 -0.69 0.02 -0.09 -0.04 1.67 0.87 2dduA1 ARG 1388 HD2 -2.91 0.01 -0.16 -0.04 3.22 0.12 2dduA1 ARG 1388 HD3 -0.89 -0.02 -0.14 -0.04 3.22 2.13 2dduA1 TRP 1389 H 0.33 0.21 0.08 -0.55 7.97 8.05 2dduA1 TRP 1389 HA -0.24 0.29 0.77 -0.75 4.62 4.69 2dduA1 TRP 1389 HB2 0.01 -0.03 0.14 -0.04 3.23 3.31 2dduA1 TRP 1389 HB3 -0.42 0.00 -0.02 -0.04 3.23 2.76 2dduA1 TRP 1389 HD1 -0.42 -0.00 -0.13 -0.04 7.22 6.62 2dduA1 TRP 1389 HE1 -2.02 0.01 -0.13 -0.04 10.20 8.03 2dduA1 TRP 1389 HE3 -0.01 -0.03 -0.20 -0.04 7.59 7.30 2dduA1 TRP 1389 HZ2 -0.53 0.03 -0.14 -0.04 7.44 6.75 2dduA1 TRP 1389 HZ3 0.10 0.07 -0.15 -0.04 7.13 7.11 2dduA1 TRP 1389 HH2 -0.09 0.01 -0.10 -0.04 7.19 6.97 2dduA1 ILE 1390 H -0.23 0.57 0.13 -0.55 8.25 8.17 2dduA1 ILE 1390 HA -0.01 0.16 1.01 -0.75 4.18 4.58 2dduA1 ILE 1390 HB -0.26 0.00 -0.09 -0.04 1.89 1.50 2dduA1 ILE 1390 HG12 -0.12 0.06 -0.24 -0.04 1.49 1.15 2dduA1 ILE 1390 HG13 -0.07 -0.20 0.08 -0.04 1.21 0.98 2dduA1 ILE 1390 HG23 -0.27 0.04 -0.00 -0.04 0.93 0.65 2dduA1 ILE 1390 HD13 -0.17 0.01 -0.03 -0.04 0.88 0.64 2dduA1 GLN 1391 H 0.06 0.05 0.17 -0.55 8.47 8.21 2dduA1 GLN 1391 HA -0.09 0.31 0.75 -0.75 4.36 4.58 2dduA1 GLN 1391 HB2 0.33 -0.08 -0.03 -0.04 2.15 2.33 2dduA1 GLN 1391 HB3 0.16 0.01 0.01 -0.04 2.02 2.16 2dduA1 GLN 1391 HG2 0.06 0.10 -0.08 -0.04 2.40 2.44 2dduA1 GLN 1391 HG3 0.02 -0.00 -0.17 -0.04 2.39 2.19 2dduA1 GLN 1391 HE21 0.26 0.05 0.02 -0.04 6.97 7.26 2dduA1 GLN 1391 HE22 0.12 -0.09 -0.03 -0.04 7.69 7.65 2dduA1 GLU 1392 H -0.00 -0.11 0.03 -0.55 8.60 7.97 2dduA1 GLU 1392 HA -0.02 0.00 0.18 -0.75 4.29 3.70 2dduA1 GLU 1392 HB2 -0.02 0.36 0.43 -0.04 2.09 2.82 2dduA1 GLU 1392 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2dduA1 GLU 1392 HG2 -0.06 -0.12 -0.46 -0.04 2.34 1.65 2dduA1 GLU 1392 HG3 -0.04 0.08 -0.11 -0.04 2.34 2.23 2dduA1 VAL 1399 HA -0.00 -0.06 0.37 -0.75 4.13 3.68 2dduA1 VAL 1399 HB 0.01 -0.07 -2.76 -0.04 2.12 -0.74 2dduA1 VAL 1399 HG13 0.03 0.06 0.03 -0.04 0.97 1.04 2dduA1 VAL 1399 HG23 0.00 -0.02 -0.69 -0.04 0.95 0.20 2dduA1 PRO 1400 HA -0.01 0.08 0.59 -0.51 4.44 4.59 2dduA1 PRO 1400 HB2 0.00 0.09 -0.17 -0.04 2.28 2.16 2dduA1 PRO 1400 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2dduA1 PRO 1400 HG2 -0.00 -0.08 -0.01 -0.04 2.03 1.90 2dduA1 PRO 1400 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2dduA1 PRO 1400 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 2dduA1 PRO 1400 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 2dduA1 PRO 1401 HA -0.02 0.03 0.64 -0.51 4.44 4.58 2dduA1 PRO 1401 HB2 -0.16 0.04 -0.01 -0.04 2.28 2.10 2dduA1 PRO 1401 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.96 2dduA1 PRO 1401 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 2dduA1 PRO 1401 HG3 -0.05 -0.01 0.09 -0.04 2.03 2.01 2dduA1 PRO 1401 HD2 -0.03 0.06 0.25 -0.04 3.68 3.93 2dduA1 PRO 1401 HD3 -0.02 0.14 0.24 -0.04 3.65 3.96 2dduA1 PHE 1402 H -0.00 0.04 0.15 -0.55 8.34 7.98 2dduA1 PHE 1402 HA -0.09 0.17 0.61 -0.75 4.62 4.56 2dduA1 PHE 1402 HB2 -0.08 -0.02 -0.12 -0.04 3.15 2.88 2dduA1 PHE 1402 HB3 -0.05 0.02 0.03 -0.04 3.06 3.01 2dduA1 PHE 1402 HD2 -0.06 0.04 -0.15 -0.04 7.28 7.08 2dduA1 PHE 1402 HE2 -0.04 -0.07 -0.03 -0.04 7.38 7.20 2dduA1 PHE 1402 HZ 0.04 0.21 0.05 -0.04 7.32 7.58 2dduA1 GLY 1403 H -0.08 0.88 0.35 -0.55 8.43 9.04 2dduA1 GLY 1403 HA2 -0.01 0.07 0.87 -0.51 4.01 4.42 2dduA1 GLY 1403 HA3 -0.02 0.01 0.42 -0.51 4.01 3.90 2dduA1 LEU 1404 H 0.02 0.13 0.10 -0.55 8.37 8.07 2dduA1 LEU 1404 HA 0.15 0.39 0.88 -0.75 4.35 5.02 2dduA1 LEU 1404 HB2 -0.14 -0.03 0.07 -0.04 1.64 1.51 2dduA1 LEU 1404 HB3 -0.27 -0.12 0.17 -0.04 1.64 1.38 2dduA1 LEU 1404 HG 0.16 0.01 -0.10 -0.04 1.64 1.66 2dduA1 LEU 1404 HD13 -0.69 -0.01 -0.01 -0.04 0.93 0.18 2dduA1 LEU 1404 HD23 -0.44 0.02 -0.03 -0.04 0.89 0.40 2dduA1 ASP 1405 H -0.06 0.26 0.18 -0.55 8.40 8.23 2dduA1 ASP 1405 HA -0.14 -0.01 0.31 -0.75 4.63 4.04 2dduA1 ASP 1405 HB2 -0.24 0.41 0.07 -0.04 2.71 2.91 2dduA1 ASP 1405 HB3 -0.28 -0.06 -0.19 -0.04 2.70 2.12 2dduA1 GLY 1406 H -0.22 0.15 0.10 -0.55 8.43 7.91 2dduA1 GLY 1406 HA2 -0.63 0.05 0.27 -0.51 4.01 3.19 2dduA1 GLY 1406 HA3 -0.40 0.05 0.22 -0.51 4.01 3.37 2dduA1 VAL 1407 H -0.36 0.01 -0.10 -0.55 8.24 7.24 2dduA1 VAL 1407 HA -0.15 0.40 0.84 -0.75 4.13 4.46 2dduA1 VAL 1407 HB -0.17 -0.07 0.17 -0.04 2.12 2.01 2dduA1 VAL 1407 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 2dduA1 VAL 1407 HG23 -0.44 -0.02 -0.02 -0.04 0.95 0.43 2dduA1 TYR 1408 H -0.05 0.62 0.31 -0.55 8.29 8.62 2dduA1 TYR 1408 HA 0.07 0.12 0.99 -0.75 4.56 4.98 2dduA1 TYR 1408 HB2 0.06 -0.02 0.06 -0.04 3.06 3.12 2dduA1 TYR 1408 HB3 0.06 0.02 -0.03 -0.04 2.98 2.99 2dduA1 TYR 1408 HD2 0.03 0.03 -0.13 -0.04 7.15 7.04 2dduA1 TYR 1408 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 2dduA1 ILE 1409 H 0.20 0.20 0.19 -0.55 8.25 8.28 2dduA1 ILE 1409 HA 0.17 0.42 1.12 -0.75 4.18 5.14 2dduA1 ILE 1409 HB 0.21 -0.04 0.15 -0.04 1.89 2.17 2dduA1 ILE 1409 HG12 0.26 0.03 -0.03 -0.04 1.49 1.71 2dduA1 ILE 1409 HG13 0.15 0.04 -0.01 -0.04 1.21 1.35 2dduA1 ILE 1409 HG23 0.30 0.02 -0.08 -0.04 0.93 1.12 2dduA1 ILE 1409 HD13 0.22 -0.03 -0.17 -0.04 0.88 0.86 2dduA1 SER 1410 H 0.09 0.54 0.33 -0.55 8.46 8.87 2dduA1 SER 1410 HA -0.06 0.10 0.83 -0.75 4.49 4.60 2dduA1 SER 1410 HB2 0.01 -0.19 -0.11 -0.04 3.95 3.62 2dduA1 SER 1410 HB3 0.01 0.15 -0.14 -0.04 3.93 3.91 2dduA1 GLU 1411 H -0.38 0.07 0.06 -0.55 8.60 7.81 2dduA1 GLU 1411 HA -1.40 0.10 0.60 -0.75 4.29 2.84 2dduA1 GLU 1411 HB2 -0.23 0.08 -0.14 -0.04 2.09 1.77 2dduA1 GLU 1411 HB3 -0.30 0.02 0.04 -0.04 1.99 1.72 2dduA1 GLU 1411 HG2 -0.07 0.03 -0.02 -0.04 2.34 2.24 2dduA1 GLU 1411 HG3 -0.46 -0.02 0.01 -0.04 2.34 1.83 2dduA1 PRO 1412 HA -0.16 -0.02 0.29 -0.51 4.44 4.04 2dduA1 PRO 1412 HB2 -0.25 -0.00 -0.04 -0.04 2.28 1.95 2dduA1 PRO 1412 HB3 -0.25 0.15 0.10 -0.04 2.02 1.98 2dduA1 PRO 1412 HG2 -0.07 -0.02 0.02 -0.04 2.03 1.92 2dduA1 PRO 1412 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.96 2dduA1 PRO 1412 HD2 -0.11 -0.01 0.09 -0.04 3.68 3.60 2dduA1 PRO 1412 HD3 0.05 0.25 -0.32 -0.04 3.65 3.59 2dduA1 CYS 1413 H -0.18 0.03 0.04 -0.55 8.50 7.85 2dduA1 CYS 1413 HA -0.14 0.41 0.54 -0.75 4.58 4.64 2dduA1 CYS 1413 HB2 -0.07 -0.11 -0.13 -0.04 2.97 2.62 2dduA1 CYS 1413 HB3 -0.10 0.08 -0.14 -0.04 2.97 2.76 2dduA1 PRO 1414 HA -0.13 0.04 0.55 -0.51 4.44 4.39 2dduA1 PRO 1414 HB2 -0.08 -0.02 -0.26 -0.04 2.28 1.88 2dduA1 PRO 1414 HB3 -0.07 0.08 0.08 -0.04 2.02 2.06 2dduA1 PRO 1414 HG2 -0.08 0.01 0.20 -0.04 2.03 2.11 2dduA1 PRO 1414 HG3 -0.09 0.05 0.12 -0.04 2.03 2.08 2dduA1 PRO 1414 HD2 -0.11 0.04 0.23 -0.04 3.68 3.80 2dduA1 PRO 1414 HD3 -0.11 0.42 0.28 -0.04 3.65 4.19 2dduA1 SER 1415 H -0.14 0.20 0.17 -0.55 8.46 8.14 2dduA1 SER 1415 HA -0.07 0.07 0.29 -0.75 4.49 4.03 2dduA1 SER 1415 HB2 -0.04 0.03 -0.05 -0.04 3.95 3.85 2dduA1 SER 1415 HB3 -0.03 0.04 -0.16 -0.04 3.93 3.74 2dduA1 TYR 1416 H -0.31 0.44 -0.57 -0.55 8.29 7.31 2dduA1 TYR 1416 HA -0.06 -0.00 0.11 -0.75 4.56 3.86 2dduA1 TYR 1416 HB2 -0.08 0.09 -0.22 -0.04 3.06 2.82 2dduA1 TYR 1416 HB3 -0.08 0.02 0.13 -0.04 2.98 3.01 2dduA1 TYR 1416 HD2 -0.05 -0.04 -0.12 -0.04 7.15 6.90 2dduA1 TYR 1416 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 2dduA1 CYS 1417 H -0.04 0.52 -0.41 -0.55 8.50 8.03 2dduA1 CYS 1417 HA -0.03 0.00 0.17 -0.75 4.58 3.97 2dduA1 CYS 1417 HB2 -0.01 0.22 -0.12 -0.04 2.97 3.02 2dduA1 CYS 1417 HB3 -0.02 -0.06 -0.16 -0.04 2.97 2.69 2dduA1 SER 1418 H 0.00 0.53 -0.64 -0.55 8.46 7.81 2dduA1 SER 1418 HA -0.04 0.10 0.31 -0.75 4.49 4.11 2dduA1 SER 1418 HB2 0.04 0.21 -0.15 -0.04 3.95 4.01 2dduA1 SER 1418 HB3 0.05 0.01 0.19 -0.04 3.93 4.13 2dduA1 GLY 1419 H -0.10 0.32 -0.51 -0.55 8.43 7.59 2dduA1 GLY 1419 HA2 -0.20 -0.01 0.23 -0.51 4.01 3.53 2dduA1 GLY 1419 HA3 -0.37 0.25 0.48 -0.51 4.01 3.86 2dduA1 HIS 1420 H -0.13 0.56 -0.26 -0.55 8.41 8.03 2dduA1 HIS 1420 HA -0.31 0.19 0.80 -0.75 4.63 4.56 2dduA1 HIS 1420 HB2 -0.33 0.14 -0.05 -0.04 3.26 2.99 2dduA1 HIS 1420 HB3 -1.00 -0.11 0.03 -0.04 3.20 2.08 2dduA1 HIS 1420 HD2 -0.14 0.06 -0.11 -0.04 6.97 6.74 2dduA1 HIS 1420 HE1 -0.13 -0.04 -0.03 -0.04 7.75 7.51 2dduA1 GLY 1421 H -0.06 0.34 -0.13 -0.55 8.43 8.03 2dduA1 GLY 1421 HA2 0.03 0.05 0.32 -0.51 4.01 3.89 2dduA1 GLY 1421 HA3 0.01 -0.03 0.06 -0.51 4.01 3.54 2dduA1 ASP 1422 H 0.08 0.64 0.13 -0.55 8.40 8.71 2dduA1 ASP 1422 HA 0.08 0.16 0.77 -0.75 4.63 4.88 2dduA1 ASP 1422 HB2 0.05 0.05 0.11 -0.04 2.71 2.87 2dduA1 ASP 1422 HB3 -0.11 0.01 -0.13 -0.04 2.70 2.43 2dduA1 CYS 1423 H 0.06 0.25 -0.02 -0.55 8.50 8.24 2dduA1 CYS 1423 HA -0.03 0.14 0.46 -0.75 4.58 4.40 2dduA1 CYS 1423 HB2 0.03 0.01 -0.20 -0.04 2.97 2.78 2dduA1 CYS 1423 HB3 0.06 0.06 0.02 -0.04 2.97 3.06 2dduA1 ILE 1424 H -0.02 0.60 0.13 -0.55 8.25 8.41 2dduA1 ILE 1424 HA -0.04 0.15 0.81 -0.75 4.18 4.34 2dduA1 ILE 1424 HB 0.29 0.04 0.08 -0.04 1.89 2.26 2dduA1 ILE 1424 HG12 -0.11 -0.12 -0.54 -0.04 1.49 0.68 2dduA1 ILE 1424 HG13 0.37 0.03 -0.08 -0.04 1.21 1.49 2dduA1 ILE 1424 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 2dduA1 ILE 1424 HD13 -1.06 0.01 -0.15 -0.04 0.88 -0.37 2dduA1 SER 1425 H 0.01 0.25 0.08 -0.55 8.46 8.24 2dduA1 SER 1425 HA -0.02 0.01 0.37 -0.75 4.49 4.09 2dduA1 SER 1425 HB2 0.03 -0.02 -0.06 -0.04 3.95 3.86 2dduA1 SER 1425 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 2dduA1 GLY 1426 H -0.07 0.04 -0.57 -0.55 8.43 7.29 2dduA1 GLY 1426 HA2 -0.12 0.23 0.00 -0.51 4.01 3.61 2dduA1 GLY 1426 HA3 -0.09 0.14 0.43 -0.51 4.01 3.99 2dduA1 VAL 1427 H -0.11 0.37 -0.18 -0.55 8.24 7.77 2dduA1 VAL 1427 HA -0.14 0.14 0.65 -0.75 4.13 4.03 2dduA1 VAL 1427 HB -0.23 0.00 0.02 -0.04 2.12 1.87 2dduA1 VAL 1427 HG13 -0.11 0.04 0.11 -0.04 0.97 0.97 2dduA1 VAL 1427 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.61 2dduA1 CYS 1428 H -0.21 0.20 0.14 -0.55 8.50 8.08 2dduA1 CYS 1428 HA -0.16 0.15 0.24 -0.75 4.58 4.06 2dduA1 CYS 1428 HB2 -0.12 0.07 -0.02 -0.04 2.97 2.86 2dduA1 CYS 1428 HB3 -0.08 -0.02 -0.27 -0.04 2.97 2.57 2dduA1 PHE 1429 H 0.00 0.72 0.19 -0.55 8.34 8.71 2dduA1 PHE 1429 HA -0.03 0.13 0.89 -0.75 4.62 4.85 2dduA1 PHE 1429 HB2 -0.11 0.01 0.22 -0.04 3.15 3.23 2dduA1 PHE 1429 HB3 -0.06 0.02 0.07 -0.04 3.06 3.05 2dduA1 PHE 1429 HD2 -0.10 -0.00 0.01 -0.04 7.28 7.15 2dduA1 PHE 1429 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 2dduA1 PHE 1429 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 2dduA1 CYS 1430 H 0.06 0.13 -0.05 -0.55 8.50 8.09 2dduA1 CYS 1430 HA 0.05 0.10 0.39 -0.75 4.58 4.37 2dduA1 CYS 1430 HB2 0.08 -0.01 -0.04 -0.04 2.97 2.96 2dduA1 CYS 1430 HB3 0.12 0.14 -0.16 -0.04 2.97 3.03 2dduA1 ASP 1431 H 0.06 0.35 0.12 -0.55 8.40 8.38 2dduA1 ASP 1431 HA 0.09 0.09 0.67 -0.75 4.63 4.72 2dduA1 ASP 1431 HB2 0.12 -0.04 0.09 -0.04 2.71 2.84 2dduA1 ASP 1431 HB3 0.07 -0.03 0.03 -0.04 2.70 2.73 2dduA1 LEU 1432 H 0.11 0.07 0.12 -0.55 8.37 8.13 2dduA1 LEU 1432 HA 0.08 0.03 0.38 -0.75 4.35 4.08 2dduA1 LEU 1432 HB2 0.09 0.00 0.14 -0.04 1.64 1.83 2dduA1 LEU 1432 HB3 0.05 0.02 0.01 -0.04 1.64 1.68 2dduA1 LEU 1432 HG 0.04 0.02 0.06 -0.04 1.64 1.72 2dduA1 LEU 1432 HD13 0.04 -0.00 0.07 -0.04 0.93 0.99 2dduA1 LEU 1432 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 2dduA1 GLY 1433 H 0.01 0.12 0.19 -0.55 8.43 8.21 2dduA1 GLY 1433 HA2 -0.15 -0.04 0.36 -0.51 4.01 3.68 2dduA1 GLY 1433 HA3 -0.24 0.17 0.71 -0.51 4.01 4.15 2dduA1 TYR 1434 H 0.11 0.39 0.01 -0.55 8.29 8.24 2dduA1 TYR 1434 HA -0.05 0.15 0.92 -0.75 4.56 4.82 2dduA1 TYR 1434 HB2 -0.00 0.10 -0.08 -0.04 3.06 3.03 2dduA1 TYR 1434 HB3 -0.04 -0.03 -0.22 -0.04 2.98 2.66 2dduA1 TYR 1434 HD2 -0.12 0.03 -0.59 -0.04 7.15 6.43 2dduA1 TYR 1434 HE2 -0.37 0.01 -0.08 -0.04 6.85 6.37 2dduA1 THR 1435 H 0.06 0.64 0.23 -0.55 8.28 8.67 2dduA1 THR 1435 HA 0.05 0.16 0.88 -0.75 4.39 4.72 2dduA1 THR 1435 HB 0.01 0.04 0.05 -0.04 4.32 4.38 2dduA1 THR 1435 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 2dduA1 ALA 1436 H 0.01 0.09 0.14 -0.55 8.40 8.10 2dduA1 ALA 1436 HA -0.01 0.34 0.59 -0.75 4.34 4.50 2dduA1 ALA 1436 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.40 2dduA1 ALA 1437 H -0.02 0.64 0.13 -0.55 8.40 8.61 2dduA1 ALA 1437 HA -0.02 0.01 0.51 -0.75 4.34 4.09 2dduA1 ALA 1437 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.31 2dduA1 GLN 1438 H -0.02 0.17 0.09 -0.55 8.47 8.16 2dduA1 GLN 1438 HA -0.03 0.04 0.32 -0.75 4.36 3.94 2dduA1 GLN 1438 HB2 -0.02 0.15 -0.16 -0.04 2.15 2.08 2dduA1 GLN 1438 HB3 -0.02 0.02 0.21 -0.04 2.02 2.18 2dduA1 GLN 1438 HG2 -0.02 0.00 0.05 -0.04 2.40 2.39 2dduA1 GLN 1438 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.23 2dduA1 GLN 1438 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2dduA1 GLN 1438 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2dduA1 GLY 1439 H -0.04 0.05 -0.24 -0.55 8.43 7.65 2dduA1 GLY 1439 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.76 2dduA1 GLY 1439 HA3 -0.06 0.14 0.60 -0.51 4.01 4.18 2dduA1 THR 1440 H -0.03 0.34 -0.59 -0.55 8.28 7.45 2dduA1 THR 1440 HA -0.05 0.15 0.72 -0.75 4.39 4.46 2dduA1 THR 1440 HB -0.04 0.02 -0.26 -0.04 4.32 4.00 2dduA1 THR 1440 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.01 2dduA1 CYS 1441 H 0.00 0.19 -0.17 -0.55 8.50 7.98 2dduA1 CYS 1441 HA 0.03 0.20 0.78 -0.75 4.58 4.84 2dduA1 CYS 1441 HB2 0.02 0.18 -0.06 -0.04 2.97 3.07 2dduA1 CYS 1441 HB3 0.06 0.07 -0.16 -0.04 2.97 2.90 2dduA1 VAL 1442 H 0.07 0.62 0.17 -0.55 8.24 8.55 2dduA1 VAL 1442 HA 0.09 0.16 0.83 -0.75 4.13 4.46 2dduA1 VAL 1442 HB 0.02 0.02 -0.03 -0.04 2.12 2.09 2dduA1 VAL 1442 HG13 0.01 0.05 -0.06 -0.04 0.97 0.93 2dduA1 VAL 1442 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.70 2dduA1 SER 1443 H 0.06 0.12 0.11 -0.55 8.46 8.20 2dduA1 SER 1443 HA -0.40 0.10 0.51 -0.75 4.49 3.95 2dduA1 SER 1443 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 2dduA1 SER 1443 HB3 -0.08 0.09 0.13 -0.04 3.93 4.03 2dduA1 ASN 1444 H -0.36 0.75 0.44 -0.55 8.53 8.82 2dduA1 ASN 1444 HA -0.09 0.00 0.45 -0.75 4.76 4.37 2dduA1 ASN 1444 HB2 -0.19 0.08 0.14 -0.04 2.88 2.87 2dduA1 ASN 1444 HB3 -0.10 -0.06 -0.02 -0.04 2.79 2.57 2dduA1 ASN 1444 HD21 -0.05 -0.03 -0.15 -0.04 7.03 6.76 2dduA1 ASN 1444 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.55 2dduA1 THR 1445 H -0.18 0.13 -0.19 -0.55 8.28 7.49 2dduA1 THR 1445 HA -0.08 0.16 0.80 -0.75 4.39 4.52 2dduA1 THR 1445 HB -0.09 0.07 0.08 -0.04 4.32 4.33 2dduA1 THR 1445 HG23 -0.08 -0.03 -0.11 -0.04 1.22 0.96 2dduA1 PRO 1446 HA -0.05 0.09 0.55 -0.51 4.44 4.51 2dduA1 PRO 1446 HB2 -0.04 0.12 0.04 -0.04 2.28 2.35 2dduA1 PRO 1446 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 2dduA1 PRO 1446 HG2 -0.07 0.01 -0.00 -0.04 2.03 1.93 2dduA1 PRO 1446 HG3 -0.04 0.00 0.06 -0.04 2.03 2.01 2dduA1 PRO 1446 HD2 -0.06 0.06 0.21 -0.04 3.68 3.84 2dduA1 PRO 1446 HD3 -0.05 0.13 0.13 -0.04 3.65 3.82 2dduA1 ASN 1447 H -0.03 0.12 0.19 -0.55 8.53 8.26 2dduA1 ASN 1447 HA -0.11 0.13 0.82 -0.75 4.76 4.84 2dduA1 ASN 1447 HB2 0.02 0.01 0.06 -0.04 2.88 2.93 2dduA1 ASN 1447 HB3 0.04 0.18 0.17 -0.04 2.79 3.14 2dduA1 ASN 1447 HD21 0.05 -0.11 -0.03 -0.04 7.03 6.89 2dduA1 ASN 1447 HD22 0.03 0.53 0.17 -0.04 7.74 8.42 2dduA1 HIS 1448 H -0.14 0.14 0.17 -0.55 8.41 8.04 2dduA1 HIS 1448 HA 0.02 0.00 0.55 -0.75 4.63 4.45 2dduA1 HIS 1448 HB2 0.04 0.07 0.03 -0.04 3.26 3.36 2dduA1 HIS 1448 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 2dduA1 HIS 1448 HD2 0.02 -0.04 0.05 -0.04 6.97 6.96 2dduA1 HIS 1448 HE1 0.04 0.02 -0.01 -0.04 7.75 7.75 2dduA1 SER 1449 H 0.13 0.01 0.19 -0.55 8.46 8.24 2dduA1 SER 1449 HA 0.09 0.21 1.10 -0.75 4.49 5.14 2dduA1 SER 1449 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 2dduA1 SER 1449 HB3 0.06 -0.10 0.23 -0.04 3.93 4.07 2dduA1 GLU 1450 H 0.06 -0.03 0.21 -0.55 8.60 8.30 2dduA1 GLU 1450 HA 0.05 0.35 0.52 -0.75 4.29 4.45 2dduA1 GLU 1450 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 2dduA1 GLU 1450 HB3 0.02 0.03 0.17 -0.04 1.99 2.18 2dduA1 GLU 1450 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 2dduA1 GLU 1450 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 2dduA1 MET 1451 H 0.04 0.58 0.42 -0.55 8.47 8.97 2dduA1 MET 1451 HA -0.01 0.06 0.69 -0.75 4.52 4.50 2dduA1 MET 1451 HB2 -0.04 0.17 -0.24 -0.04 2.15 2.00 2dduA1 MET 1451 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.96 2dduA1 MET 1451 HG2 -0.17 -0.02 -0.24 -0.04 2.63 2.15 2dduA1 MET 1451 HG3 -0.21 -0.07 -0.01 -0.04 2.56 2.23 2dduA1 MET 1451 HE3 -1.49 -0.03 -0.24 -0.04 2.10 0.30 2dduA1 PHE 1452 H 0.03 0.26 0.15 -0.55 8.34 8.23 2dduA1 PHE 1452 HA -0.04 0.47 0.74 -0.75 4.62 5.03 2dduA1 PHE 1452 HB2 -0.02 0.05 -0.06 -0.04 3.15 3.08 2dduA1 PHE 1452 HB3 -0.04 -0.05 0.05 -0.04 3.06 2.99 2dduA1 PHE 1452 HD2 -0.01 0.08 -0.09 -0.04 7.28 7.22 2dduA1 PHE 1452 HE2 0.02 0.04 -0.13 -0.04 7.38 7.27 2dduA1 PHE 1452 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 2dduA1 ASP 1453 H -0.36 0.70 0.22 -0.55 8.40 8.41 2dduA1 ASP 1453 HA -0.45 0.11 0.85 -0.75 4.63 4.39 2dduA1 ASP 1453 HB2 -0.11 0.04 -0.06 -0.04 2.71 2.55 2dduA1 ASP 1453 HB3 -0.61 0.01 0.13 -0.04 2.70 2.20 2dduA1 ARG 1454 H -0.55 0.18 0.13 -0.55 8.46 7.67 2dduA1 ARG 1454 HA -0.45 0.06 0.92 -0.75 4.34 4.11 2dduA1 ARG 1454 HB2 -0.25 -0.03 0.06 -0.04 1.90 1.63 2dduA1 ARG 1454 HB3 -0.17 0.11 0.11 -0.04 1.80 1.82 2dduA1 ARG 1454 HG2 -0.37 0.03 -0.01 -0.04 1.67 1.28 2dduA1 ARG 1454 HG3 -0.98 -0.05 -0.12 -0.04 1.67 0.48 2dduA1 ARG 1454 HD2 0.19 0.03 -0.04 -0.04 3.22 3.37 2dduA1 ARG 1454 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 2dduA1 PHE 1455 H -0.45 -0.02 -0.04 -0.55 8.34 7.29 2dduA1 PHE 1455 HA -0.06 -0.00 0.17 -0.75 4.62 3.98 2dduA1 PHE 1455 HB2 -0.08 0.38 -0.20 -0.04 3.15 3.21 2dduA1 PHE 1455 HB3 -0.10 0.05 -0.25 -0.04 3.06 2.72 2dduA1 PHE 1455 HD2 -0.06 0.04 -0.09 -0.04 7.28 7.14 2dduA1 PHE 1455 HE2 0.01 -0.01 -0.18 -0.04 7.38 7.16 2dduA1 PHE 1455 HZ 0.22 0.05 -0.07 -0.04 7.32 7.49 2dduA1 GLU 1456 H -0.04 -0.05 -0.11 -0.55 8.60 7.86 2dduA1 GLU 1456 HA -0.00 0.19 0.74 -0.75 4.29 4.47 2dduA1 GLU 1456 HB2 -0.03 -0.06 -0.01 -0.04 2.09 1.95 2dduA1 GLU 1456 HB3 -0.02 0.03 0.08 -0.04 1.99 2.03 2dduA1 GLU 1456 HG2 -0.06 -0.09 -0.22 -0.04 2.34 1.93 2dduA1 GLU 1456 HG3 -0.03 -0.00 -0.04 -0.04 2.34 2.22 2dduA1 GLY 1457 H 0.01 -0.02 -0.24 -0.55 8.43 7.63 2dduA1 GLY 1457 HA2 -0.01 0.16 0.45 -0.51 4.01 4.10 2dduA1 GLY 1457 HA3 -0.00 -0.00 0.35 -0.51 4.01 3.84 2dduA1 LYS 1458 H 0.01 0.13 0.10 -0.55 8.42 8.10 2dduA1 LYS 1458 HA 0.02 0.08 0.48 -0.75 4.32 4.15 2dduA1 LYS 1458 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2dduA1 LYS 1458 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 2dduA1 LYS 1458 HG2 0.04 0.20 -0.04 -0.04 1.46 1.62 2dduA1 LYS 1458 HG3 0.02 -0.03 0.09 -0.04 1.46 1.51 2dduA1 LYS 1458 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2dduA1 LYS 1458 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 2dduA1 LYS 1458 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 2dduA1 LYS 1458 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 2dduA1 LEU 1459 H 0.05 0.13 0.21 -0.55 8.37 8.21 2dduA1 LEU 1459 HA 0.19 -0.09 0.45 -0.75 4.35 4.15 2dduA1 LEU 1459 HB2 0.11 0.04 0.10 -0.04 1.64 1.85 2dduA1 LEU 1459 HB3 0.29 0.09 0.03 -0.04 1.64 2.00 2dduA1 LEU 1459 HG 0.00 0.00 0.12 -0.04 1.64 1.73 2dduA1 LEU 1459 HD13 -0.11 0.01 0.05 -0.04 0.93 0.84 2dduA1 LEU 1459 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.73 2dduA1 SER 1460 H 0.33 -0.00 0.18 -0.55 8.46 8.42 2dduA1 SER 1460 HA 0.05 0.15 0.53 -0.75 4.49 4.47 2dduA1 SER 1460 HB2 -0.03 0.06 0.16 -0.04 3.95 4.10 2dduA1 SER 1460 HB3 -0.11 -0.03 0.08 -0.04 3.93 3.83 2dduA1 PRO 1461 HA 0.11 0.18 0.57 -0.51 4.44 4.80 2dduA1 PRO 1461 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2dduA1 PRO 1461 HB3 0.06 0.05 0.15 -0.04 2.02 2.24 2dduA1 PRO 1461 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 2dduA1 PRO 1461 HG3 0.04 0.07 0.11 -0.04 2.03 2.20 2dduA1 PRO 1461 HD2 -0.03 0.05 0.24 -0.04 3.68 3.89 2dduA1 PRO 1461 HD3 0.03 0.15 0.26 -0.04 3.65 4.04 2dduA1 LEU 1462 H -0.07 -0.05 -0.40 -0.55 8.37 7.31 2dduA1 LEU 1462 HA 0.03 0.21 0.56 -0.75 4.35 4.40 2dduA1 LEU 1462 HB2 -0.27 -0.08 -0.04 -0.04 1.64 1.22 2dduA1 LEU 1462 HB3 -0.10 0.06 0.07 -0.04 1.64 1.64 2dduA1 LEU 1462 HG -0.20 -0.08 0.03 -0.04 1.64 1.35 2dduA1 LEU 1462 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.76 2dduA1 LEU 1462 HD23 -0.45 -0.01 -0.12 -0.04 0.89 0.26 2dduA1 TRP 1463 H 0.14 0.30 -0.41 -0.55 7.97 7.46 2dduA1 TRP 1463 HA 0.22 0.06 0.77 -0.75 4.62 4.91 2dduA1 TRP 1463 HB2 0.10 0.12 0.02 -0.04 3.23 3.42 2dduA1 TRP 1463 HB3 0.14 -0.01 -0.14 -0.04 3.23 3.17 2dduA1 TRP 1463 HD1 0.10 0.09 0.04 -0.04 7.22 7.40 2dduA1 TRP 1463 HE1 0.17 -0.13 0.00 -0.04 10.20 10.20 2dduA1 TRP 1463 HE3 0.27 0.13 -0.38 -0.04 7.59 7.57 2dduA1 TRP 1463 HZ2 0.21 -0.06 -0.07 -0.04 7.44 7.48 2dduA1 TRP 1463 HZ3 0.42 0.08 -0.36 -0.04 7.13 7.23 2dduA1 TRP 1463 HH2 -0.61 0.03 -0.12 -0.04 7.19 6.45 2dduA1 TYR 1464 H 0.54 0.42 0.29 -0.55 8.29 8.99 2dduA1 TYR 1464 HA 0.21 0.10 0.52 -0.75 4.56 4.64 2dduA1 TYR 1464 HB2 0.22 -0.05 -0.34 -0.04 3.06 2.84 2dduA1 TYR 1464 HB3 0.27 0.10 -0.22 -0.04 2.98 3.08 2dduA1 TYR 1464 HD2 0.18 -0.01 -0.07 -0.04 7.15 7.21 2dduA1 TYR 1464 HE2 0.12 -0.01 -0.01 -0.04 6.85 6.91 2dduA1 LYS 1465 H 0.37 0.42 0.07 -0.55 8.42 8.72 2dduA1 LYS 1465 HA -0.01 0.07 0.48 -0.75 4.32 4.11 2dduA1 LYS 1465 HB2 -0.26 0.15 -0.23 -0.04 1.87 1.49 2dduA1 LYS 1465 HB3 0.12 -0.04 -0.06 -0.04 1.79 1.76 2dduA1 LYS 1465 HG2 -0.00 -0.05 -0.31 -0.04 1.46 1.06 2dduA1 LYS 1465 HG3 -0.06 0.00 0.01 -0.04 1.46 1.37 2dduA1 LYS 1465 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 2dduA1 LYS 1465 HD3 -0.09 0.03 -0.04 -0.04 1.68 1.54 2dduA1 LYS 1465 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.81 2dduA1 LYS 1465 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2dduA1 ILE 1466 H -0.00 0.24 0.11 -0.55 8.25 8.05 2dduA1 ILE 1466 HA 0.04 0.22 1.01 -0.75 4.18 4.70 2dduA1 ILE 1466 HB -0.15 0.01 0.15 -0.04 1.89 1.86 2dduA1 ILE 1466 HG12 -0.09 -0.00 -0.12 -0.04 1.49 1.23 2dduA1 ILE 1466 HG13 -0.41 -0.05 -0.04 -0.04 1.21 0.68 2dduA1 ILE 1466 HG23 -0.31 -0.02 -0.22 -0.04 0.93 0.35 2dduA1 ILE 1466 HD13 -0.65 0.01 -0.03 -0.04 0.88 0.16 2dduA1 THR 1467 H 0.14 0.81 0.30 -0.55 8.28 8.97 2dduA1 THR 1467 HA -0.01 0.12 0.97 -0.75 4.39 4.72 2dduA1 THR 1467 HB 0.10 -0.05 0.05 -0.04 4.32 4.39 2dduA1 THR 1467 HG23 0.02 0.07 0.03 -0.04 1.22 1.30 2dduA1 GLY 1468 H -0.04 0.18 0.23 -0.55 8.43 8.25 2dduA1 GLY 1468 HA2 -0.09 -0.06 0.40 -0.51 4.01 3.75 2dduA1 GLY 1468 HA3 0.01 0.26 0.43 -0.51 4.01 4.20 2dduA1 GLY 1469 H -0.27 0.24 -0.15 -0.55 8.43 7.70 2dduA1 GLY 1469 HA2 -0.76 0.14 0.89 -0.51 4.01 3.77 2dduA1 GLY 1469 HA3 -1.70 0.02 0.13 -0.51 4.01 1.95 2dduA1 GLN 1470 H -0.68 0.66 0.33 -0.55 8.47 8.24 2dduA1 GLN 1470 HA -0.36 0.03 0.52 -0.75 4.36 3.79 2dduA1 GLN 1470 HB2 -0.17 -0.02 0.16 -0.04 2.15 2.08 2dduA1 GLN 1470 HB3 -0.22 0.12 -0.00 -0.04 2.02 1.88 2dduA1 GLN 1470 HG2 -0.15 0.11 -0.22 -0.04 2.40 2.10 2dduA1 GLN 1470 HG3 -0.13 -0.01 -0.06 -0.04 2.39 2.16 2dduA1 GLN 1470 HE21 -0.28 -0.06 -0.06 -0.04 6.97 6.53 2dduA1 GLN 1470 HE22 -0.05 -0.03 -0.06 -0.04 7.69 7.51 2dduA1 VAL 1471 H -0.19 0.10 0.19 -0.55 8.24 7.80 2dduA1 VAL 1471 HA -0.21 0.25 0.74 -0.75 4.13 4.16 2dduA1 VAL 1471 HB -0.07 -0.04 0.15 -0.04 2.12 2.12 2dduA1 VAL 1471 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 2dduA1 VAL 1471 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 2dduA1 GLY 1472 H -0.13 0.70 0.54 -0.55 8.43 8.99 2dduA1 GLY 1472 HA2 -0.11 0.08 0.49 -0.51 4.01 3.95 2dduA1 GLY 1472 HA3 -0.10 0.01 0.39 -0.51 4.01 3.80 2dduA1 THR 1473 H -0.34 0.12 0.18 -0.55 8.28 7.68 2dduA1 THR 1473 HA -0.19 0.28 0.87 -0.75 4.39 4.59 2dduA1 THR 1473 HB -0.14 0.01 0.08 -0.04 4.32 4.24 2dduA1 THR 1473 HG23 -0.10 0.01 -0.24 -0.04 1.22 0.85 2dduA1 GLY 1474 H -1.20 0.07 0.05 -0.55 8.43 6.80 2dduA1 GLY 1474 HA2 -0.47 0.03 0.23 -0.51 4.01 3.29 2dduA1 GLY 1474 HA3 -1.63 0.12 0.25 -0.51 4.01 2.24 2dduA1 CYS 1475 H -0.30 0.03 -0.40 -0.55 8.50 7.29 2dduA1 CYS 1475 HA -0.01 0.20 0.69 -0.75 4.58 4.69 2dduA1 CYS 1475 HB2 0.08 -0.07 -0.20 -0.04 2.97 2.74 2dduA1 CYS 1475 HB3 0.08 0.07 -0.09 -0.04 2.97 2.99 2dduA1 GLY 1476 H -0.15 0.41 -0.31 -0.55 8.43 7.83 2dduA1 GLY 1476 HA2 -0.07 0.01 0.25 -0.51 4.01 3.69 2dduA1 GLY 1476 HA3 -0.04 0.12 0.60 -0.51 4.01 4.18 2dduA1 THR 1477 H -0.03 0.09 0.08 -0.55 8.28 7.87 2dduA1 THR 1477 HA -0.03 0.14 0.50 -0.75 4.39 4.24 2dduA1 THR 1477 HB -0.02 0.02 0.03 -0.04 4.32 4.31 2dduA1 THR 1477 HG23 -0.04 0.01 -0.34 -0.04 1.22 0.81 2dduA1 LEU 1478 H -0.02 0.12 -0.12 -0.55 8.37 7.80 2dduA1 LEU 1478 HA 0.04 0.25 0.74 -0.75 4.35 4.63 2dduA1 LEU 1478 HB2 0.03 -0.01 -0.08 -0.04 1.64 1.54 2dduA1 LEU 1478 HB3 0.08 -0.07 -0.18 -0.04 1.64 1.43 2dduA1 LEU 1478 HG 0.14 0.05 -0.30 -0.04 1.64 1.49 2dduA1 LEU 1478 HD13 0.06 0.04 -0.52 -0.04 0.93 0.46 2dduA1 LEU 1478 HD23 0.16 0.01 -0.56 -0.04 0.89 0.46 2dduA1 ASN 1479 H -0.19 0.05 -0.01 -0.55 8.53 7.84 2dduA1 ASN 1479 HA -0.36 0.24 0.84 -0.75 4.76 4.73 2dduA1 ASN 1479 HB2 -1.72 -0.00 -0.01 -0.04 2.88 1.12 2dduA1 ASN 1479 HB3 -0.40 -0.08 0.14 -0.04 2.79 2.41 2dduA1 ASN 1479 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.90 2dduA1 ASN 1479 HD22 -0.11 -0.04 -0.03 -0.04 7.74 7.52 2dduA1 ASP 1480 H -0.12 0.22 0.14 -0.55 8.40 8.10 2dduA1 ASP 1480 HA -0.05 0.12 0.31 -0.75 4.63 4.25 2dduA1 ASP 1480 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.67 2dduA1 ASP 1480 HB3 -0.04 0.18 0.03 -0.04 2.70 2.82 2dduA1 GLY 1481 H -0.03 0.09 0.10 -0.55 8.43 8.05 2dduA1 GLY 1481 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 2dduA1 GLY 1481 HA3 -0.02 0.02 0.41 -0.51 4.01 3.91 2dduA1 ARG 1482 H -0.02 0.03 0.22 -0.55 8.46 8.15 2dduA1 ARG 1482 HA -0.05 0.11 0.63 -0.75 4.34 4.27 2dduA1 ARG 1482 HB2 -0.01 0.23 0.27 -0.04 1.90 2.36 2dduA1 ARG 1482 HB3 -0.05 -0.02 0.22 -0.04 1.80 1.91 2dduA1 ARG 1482 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.48 2dduA1 ARG 1482 HG3 -0.03 -0.06 0.09 -0.04 1.67 1.63 2dduA1 ARG 1482 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.03 2dduA1 ARG 1482 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2dduA1 SER 1483 H -0.07 0.60 0.49 -0.55 8.46 8.93 2dduA1 SER 1483 HA 0.07 0.12 0.92 -0.75 4.49 4.86 2dduA1 SER 1483 HB2 -0.05 0.22 0.07 -0.04 3.95 4.15 2dduA1 SER 1483 HB3 -0.01 -0.05 -0.14 -0.04 3.93 3.69 2dduA1 LEU 1484 H -0.73 0.47 0.24 -0.55 8.37 7.81 2dduA1 LEU 1484 HA -0.64 0.09 0.74 -0.75 4.35 3.78 2dduA1 LEU 1484 HB2 -2.46 -0.06 0.05 -0.04 1.64 -0.87 2dduA1 LEU 1484 HB3 -0.97 -0.05 0.18 -0.04 1.64 0.75 2dduA1 LEU 1484 HG -0.96 0.06 -0.26 -0.04 1.64 0.44 2dduA1 LEU 1484 HD13 -0.69 0.00 -0.19 -0.04 0.93 0.01 2dduA1 LEU 1484 HD23 -0.87 -0.01 -0.07 -0.04 0.89 -0.10 2dduA1 TYR 1485 H -0.45 0.73 0.22 -0.55 8.29 8.24 2dduA1 TYR 1485 HA -0.36 0.22 0.69 -0.75 4.56 4.36 2dduA1 TYR 1485 HB2 -0.24 -0.04 -0.24 -0.04 3.06 2.51 2dduA1 TYR 1485 HB3 -0.31 0.10 0.06 -0.04 2.98 2.78 2dduA1 TYR 1485 HD2 -0.19 0.05 -0.12 -0.04 7.15 6.85 2dduA1 TYR 1485 HE2 -0.11 0.11 -0.13 -0.04 6.85 6.69 2dduA1 PHE 1486 H -0.69 0.84 0.41 -0.55 8.34 8.35 2dduA1 PHE 1486 HA -0.75 0.11 1.22 -0.75 4.62 4.44 2dduA1 PHE 1486 HB2 -2.22 0.01 0.19 -0.04 3.15 1.09 2dduA1 PHE 1486 HB3 -0.93 0.07 0.05 -0.04 3.06 2.20 2dduA1 PHE 1486 HD2 -0.99 0.13 -0.23 -0.04 7.28 6.15 2dduA1 PHE 1486 HE2 -0.50 0.06 -0.24 -0.04 7.38 6.66 2dduA1 PHE 1486 HZ -0.47 -0.07 -0.21 -0.04 7.32 6.53 2dduA1 ASN 1487 H -0.58 0.16 0.25 -0.55 8.53 7.82 2dduA1 ASN 1487 HA -0.35 0.28 0.85 -0.75 4.76 4.79 2dduA1 ASN 1487 HB2 -0.19 0.03 0.15 -0.04 2.88 2.83 2dduA1 ASN 1487 HB3 -0.59 0.00 -0.05 -0.04 2.79 2.12 2dduA1 ASN 1487 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 2dduA1 ASN 1487 HD22 0.04 0.02 -0.02 -0.04 7.74 7.74 2dduA1 GLY 1488 H -0.25 0.45 0.21 -0.55 8.43 8.29 2dduA1 GLY 1488 HA2 -0.22 -0.02 0.31 -0.51 4.01 3.57 2dduA1 GLY 1488 HA3 -0.16 -0.04 0.36 -0.51 4.01 3.65 2dduA1 LEU 1489 H -0.49 0.05 0.13 -0.55 8.37 7.51 2dduA1 LEU 1489 HA -0.54 0.25 0.42 -0.75 4.35 3.73 2dduA1 LEU 1489 HB2 -2.12 -0.06 0.00 -0.04 1.64 -0.58 2dduA1 LEU 1489 HB3 -1.00 -0.02 0.07 -0.04 1.64 0.65 2dduA1 LEU 1489 HG -0.40 -0.02 -0.01 -0.04 1.64 1.18 2dduA1 LEU 1489 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.69 2dduA1 LEU 1489 HD23 -0.31 0.05 -0.13 -0.04 0.89 0.46 2dduA1 GLY 1490 H -0.31 0.02 -0.22 -0.55 8.43 7.38 2dduA1 GLY 1490 HA2 -0.39 0.18 0.86 -0.51 4.01 4.15 2dduA1 GLY 1490 HA3 0.06 -0.05 0.36 -0.51 4.01 3.88 2dduA1 LYS 1491 H 0.26 0.06 0.11 -0.55 8.42 8.30 2dduA1 LYS 1491 HA 0.26 0.23 0.69 -0.75 4.32 4.74 2dduA1 LYS 1491 HB2 0.33 0.04 0.07 -0.04 1.87 2.27 2dduA1 LYS 1491 HB3 0.20 -0.07 0.08 -0.04 1.79 1.96 2dduA1 LYS 1491 HG2 0.23 -0.05 -0.36 -0.04 1.46 1.24 2dduA1 LYS 1491 HG3 0.44 0.09 -0.04 -0.04 1.46 1.91 2dduA1 LYS 1491 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.55 2dduA1 LYS 1491 HD3 0.20 0.02 -0.02 -0.04 1.68 1.83 2dduA1 LYS 1491 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.98 2dduA1 LYS 1491 HE3 0.07 -0.04 -0.11 -0.04 2.99 2.87 2dduA1 ARG 1492 H 0.23 0.33 0.11 -0.55 8.46 8.58 2dduA1 ARG 1492 HA 0.19 0.31 0.80 -0.75 4.34 4.88 2dduA1 ARG 1492 HB2 0.33 0.02 0.15 -0.04 1.90 2.36 2dduA1 ARG 1492 HB3 0.06 -0.04 -0.01 -0.04 1.80 1.78 2dduA1 ARG 1492 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 2dduA1 ARG 1492 HG3 0.04 -0.02 -0.40 -0.04 1.67 1.25 2dduA1 ARG 1492 HD2 0.23 0.05 -0.08 -0.04 3.22 3.38 2dduA1 ARG 1492 HD3 -0.10 -0.07 -0.11 -0.04 3.22 2.91 2dduA1 GLU 1493 H 0.20 0.61 0.20 -0.55 8.60 9.07 2dduA1 GLU 1493 HA 0.22 0.35 0.97 -0.75 4.29 5.08 2dduA1 GLU 1493 HB2 0.22 0.02 -0.24 -0.04 2.09 2.05 2dduA1 GLU 1493 HB3 0.14 -0.09 -0.03 -0.04 1.99 1.96 2dduA1 GLU 1493 HG2 0.14 -0.03 -0.43 -0.04 2.34 1.99 2dduA1 GLU 1493 HG3 0.03 0.03 -0.12 -0.04 2.34 2.24 2dduA1 ALA 1494 H 0.24 0.56 0.33 -0.55 8.40 8.98 2dduA1 ALA 1494 HA 0.13 0.13 0.93 -0.75 4.34 4.78 2dduA1 ALA 1494 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 2dduA1 ARG 1495 H 0.45 0.45 0.23 -0.55 8.46 9.04 2dduA1 ARG 1495 HA 0.55 0.28 1.17 -0.75 4.34 5.59 2dduA1 ARG 1495 HB2 0.26 -0.03 -0.14 -0.04 1.90 1.94 2dduA1 ARG 1495 HB3 0.37 0.07 0.11 -0.04 1.80 2.31 2dduA1 ARG 1495 HG2 0.52 0.06 -0.28 -0.04 1.67 1.92 2dduA1 ARG 1495 HG3 0.58 0.02 -0.07 -0.04 1.67 2.17 2dduA1 ARG 1495 HD2 0.48 -0.03 -0.12 -0.04 3.22 3.51 2dduA1 ARG 1495 HD3 0.43 -0.03 -0.11 -0.04 3.22 3.47 2dduA1 THR 1496 H 0.58 0.65 0.37 -0.55 8.28 9.33 2dduA1 THR 1496 HA 0.35 -0.01 0.82 -0.75 4.39 4.79 2dduA1 THR 1496 HB 0.11 0.14 0.21 -0.04 4.32 4.74 2dduA1 THR 1496 HG23 0.15 -0.01 -0.01 -0.04 1.22 1.31 2dduA1 VAL 1497 H 0.22 0.54 0.22 -0.55 8.24 8.67 2dduA1 VAL 1497 HA 0.12 0.10 0.63 -0.75 4.13 4.23 2dduA1 VAL 1497 HB 0.17 0.07 0.09 -0.04 2.12 2.41 2dduA1 VAL 1497 HG13 0.31 -0.00 -0.08 -0.04 0.97 1.15 2dduA1 VAL 1497 HG23 0.17 0.04 -0.08 -0.04 0.95 1.03 2dduA1 PRO 1498 HA 0.03 0.04 0.18 -0.51 4.44 4.17 2dduA1 PRO 1498 HB2 0.10 0.03 0.00 -0.04 2.28 2.37 2dduA1 PRO 1498 HB3 0.04 -0.00 -0.18 -0.04 2.02 1.83 2dduA1 PRO 1498 HG2 0.23 0.09 0.02 -0.04 2.03 2.33 2dduA1 PRO 1498 HG3 -0.04 -0.03 0.00 -0.04 2.03 1.92 2dduA1 PRO 1498 HD2 0.12 0.09 0.17 -0.04 3.68 4.02 2dduA1 PRO 1498 HD3 -0.02 0.12 0.20 -0.04 3.65 3.91 2dduA1 LEU 1499 H 0.05 0.58 0.17 -0.55 8.37 8.62 2dduA1 LEU 1499 HA 0.11 0.21 0.86 -0.75 4.35 4.77 2dduA1 LEU 1499 HB2 0.21 0.01 0.05 -0.04 1.64 1.87 2dduA1 LEU 1499 HB3 0.16 0.11 -0.01 -0.04 1.64 1.85 2dduA1 LEU 1499 HG 0.18 0.16 -0.11 -0.04 1.64 1.84 2dduA1 LEU 1499 HD13 0.29 -0.00 -0.05 -0.04 0.93 1.12 2dduA1 LEU 1499 HD23 0.13 -0.01 -0.25 -0.04 0.89 0.71 2dduA1 ASP 1500 H 0.08 0.83 0.24 -0.55 8.40 9.00 2dduA1 ASP 1500 HA 0.03 0.10 0.78 -0.75 4.63 4.79 2dduA1 ASP 1500 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2dduA1 ASP 1500 HB3 0.04 0.01 0.13 -0.04 2.70 2.83 2dduA1 THR 1501 H 0.04 0.58 0.25 -0.55 8.28 8.60 2dduA1 THR 1501 HA 0.09 0.09 0.59 -0.75 4.39 4.41 2dduA1 THR 1501 HB 0.12 0.05 0.18 -0.04 4.32 4.63 2dduA1 THR 1501 HG23 0.27 0.01 -0.09 -0.04 1.22 1.37 2dduA1 ARG 1502 H 0.02 0.14 -0.29 -0.55 8.46 7.78 2dduA1 ARG 1502 HA 0.01 0.10 0.16 -0.75 4.34 3.85 2dduA1 ARG 1502 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.79 2dduA1 ARG 1502 HB3 0.01 0.03 -0.07 -0.04 1.80 1.73 2dduA1 ARG 1502 HG2 0.00 0.13 -0.18 -0.04 1.67 1.58 2dduA1 ARG 1502 HG3 0.01 -0.08 -0.43 -0.04 1.67 1.13 2dduA1 ARG 1502 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2dduA1 ARG 1502 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 2dduA1 ASN 1503 H 0.02 0.04 -0.33 -0.55 8.53 7.72 2dduA1 ASN 1503 HA 0.01 0.27 0.86 -0.75 4.76 5.15 2dduA1 ASN 1503 HB2 0.02 -0.04 -0.00 -0.04 2.88 2.81 2dduA1 ASN 1503 HB3 0.01 -0.00 0.14 -0.04 2.79 2.89 2dduA1 ASN 1503 HD21 0.00 -0.03 -0.11 -0.04 7.03 6.85 2dduA1 ASN 1503 HD22 0.01 0.10 -0.04 -0.04 7.74 7.77 2dduA1 ILE 1504 H 0.04 0.24 -0.37 -0.55 8.25 7.60 2dduA1 ILE 1504 HA 0.03 -0.04 0.56 -0.75 4.18 3.98 2dduA1 ILE 1504 HB 0.08 0.10 0.07 -0.04 1.89 2.10 2dduA1 ILE 1504 HG12 0.07 -0.03 -0.05 -0.04 1.49 1.44 2dduA1 ILE 1504 HG13 0.11 0.10 -0.17 -0.04 1.21 1.21 2dduA1 ILE 1504 HG23 0.03 0.00 -0.29 -0.04 0.93 0.64 2dduA1 ILE 1504 HD13 0.04 -0.04 -0.44 -0.04 0.88 0.40 2dduA1 ARG 1505 H 0.01 0.27 0.36 -0.55 8.46 8.55 2dduA1 ARG 1505 HA 0.01 0.25 0.98 -0.75 4.34 4.83 2dduA1 ARG 1505 HB2 0.00 0.04 -0.00 -0.04 1.90 1.90 2dduA1 ARG 1505 HB3 0.00 -0.07 -0.10 -0.04 1.80 1.60 2dduA1 ARG 1505 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 2dduA1 ARG 1505 HG3 0.00 -0.01 0.05 -0.04 1.67 1.66 2dduA1 ARG 1505 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.06 2dduA1 ARG 1505 HD3 0.01 0.11 -0.40 -0.04 3.22 2.90 2dduA1 LEU 1506 H 0.01 0.36 0.26 -0.55 8.37 8.45 2dduA1 LEU 1506 HA 0.01 0.38 0.88 -0.75 4.35 4.87 2dduA1 LEU 1506 HB2 0.00 0.01 -0.14 -0.04 1.64 1.47 2dduA1 LEU 1506 HB3 0.00 -0.12 0.08 -0.04 1.64 1.56 2dduA1 LEU 1506 HG 0.03 0.03 -0.42 -0.04 1.64 1.23 2dduA1 LEU 1506 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.77 2dduA1 LEU 1506 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 2dduA1 VAL 1507 H 0.01 0.70 0.34 -0.55 8.24 8.75 2dduA1 VAL 1507 HA 0.04 0.24 0.89 -0.75 4.13 4.54 2dduA1 VAL 1507 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 2dduA1 VAL 1507 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 2dduA1 VAL 1507 HG23 -0.48 0.00 -0.07 -0.04 0.95 0.36 2dduA1 GLN 1508 H 0.21 0.74 0.38 -0.55 8.47 9.25 2dduA1 GLN 1508 HA 0.02 0.38 1.16 -0.75 4.36 5.17 2dduA1 GLN 1508 HB2 0.03 -0.09 -0.07 -0.04 2.15 1.98 2dduA1 GLN 1508 HB3 0.09 -0.05 0.12 -0.04 2.02 2.14 2dduA1 GLN 1508 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.33 2dduA1 GLN 1508 HG3 -0.10 0.12 0.06 -0.04 2.39 2.43 2dduA1 GLN 1508 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2dduA1 GLN 1508 HE22 0.08 0.04 -0.05 -0.04 7.69 7.71 2dduA1 PHE 1509 H -0.28 0.53 0.42 -0.55 8.34 8.45 2dduA1 PHE 1509 HA 0.22 0.30 0.54 -0.75 4.62 4.92 2dduA1 PHE 1509 HB2 0.14 0.05 0.10 -0.04 3.15 3.39 2dduA1 PHE 1509 HB3 0.23 -0.01 0.03 -0.04 3.06 3.27 2dduA1 PHE 1509 HD2 0.30 0.06 -0.46 -0.04 7.28 7.14 2dduA1 PHE 1509 HE2 0.16 0.01 -0.19 -0.04 7.38 7.31 2dduA1 PHE 1509 HZ 0.13 -0.01 -0.15 -0.04 7.32 7.25 2dduA1 TYR 1510 H 0.52 0.62 0.30 -0.55 8.29 9.18 2dduA1 TYR 1510 HA 0.06 0.31 1.04 -0.75 4.56 5.22 2dduA1 TYR 1510 HB2 0.15 -0.16 0.06 -0.04 3.06 3.07 2dduA1 TYR 1510 HB3 0.12 0.05 -0.12 -0.04 2.98 2.99 2dduA1 TYR 1510 HD2 0.11 0.09 -0.24 -0.04 7.15 7.06 2dduA1 TYR 1510 HE2 0.07 0.02 -0.10 -0.04 6.85 6.81 2dduA1 ILE 1511 H 0.20 0.58 0.34 -0.55 8.25 8.82 2dduA1 ILE 1511 HA 0.26 0.30 0.98 -0.75 4.18 4.96 2dduA1 ILE 1511 HB 0.41 -0.02 -0.21 -0.04 1.89 2.04 2dduA1 ILE 1511 HG12 -0.27 -0.08 -0.18 -0.04 1.49 0.92 2dduA1 ILE 1511 HG13 0.04 0.06 -0.34 -0.04 1.21 0.93 2dduA1 ILE 1511 HG23 -0.26 0.01 -0.08 -0.04 0.93 0.56 2dduA1 ILE 1511 HD13 0.14 0.05 -0.07 -0.04 0.88 0.96 2dduA1 GLN 1512 H 0.23 0.50 0.27 -0.55 8.47 8.92 2dduA1 GLN 1512 HA 0.24 0.26 0.45 -0.75 4.36 4.56 2dduA1 GLN 1512 HB2 0.16 -0.09 -0.18 -0.04 2.15 2.00 2dduA1 GLN 1512 HB3 0.16 -0.14 -0.04 -0.04 2.02 1.97 2dduA1 GLN 1512 HG2 0.14 0.20 -0.23 -0.04 2.40 2.46 2dduA1 GLN 1512 HG3 0.14 0.06 -0.34 -0.04 2.39 2.21 2dduA1 GLN 1512 HE21 0.05 -0.06 0.02 -0.04 6.97 6.93 2dduA1 GLN 1512 HE22 0.08 0.43 -0.03 -0.04 7.69 8.13 2dduA1 ILE 1513 H 0.24 0.54 0.05 -0.55 8.25 8.52 2dduA1 ILE 1513 HA 0.24 0.12 0.91 -0.75 4.18 4.70 2dduA1 ILE 1513 HB 0.17 -0.10 0.05 -0.04 1.89 1.97 2dduA1 ILE 1513 HG12 -0.06 0.06 -0.14 -0.04 1.49 1.30 2dduA1 ILE 1513 HG13 0.06 -0.13 -0.44 -0.04 1.21 0.66 2dduA1 ILE 1513 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 2dduA1 ILE 1513 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.62 2dduA1 GLY 1514 H 0.17 0.54 0.13 -0.55 8.43 8.73 2dduA1 GLY 1514 HA2 0.10 0.02 0.20 -0.51 4.01 3.82 2dduA1 GLY 1514 HA3 0.08 0.02 0.44 -0.51 4.01 4.03 2dduA1 SER 1515 H 0.04 0.33 -0.09 -0.55 8.46 8.19 2dduA1 SER 1515 HA 0.04 0.31 0.80 -0.75 4.49 4.88 2dduA1 SER 1515 HB2 0.04 0.12 -0.32 -0.04 3.95 3.75 2dduA1 SER 1515 HB3 0.03 0.03 0.00 -0.04 3.93 3.95 2dduA1 LYS 1516 H 0.01 0.23 0.20 -0.55 8.42 8.31 2dduA1 LYS 1516 HA -0.00 0.14 0.79 -0.75 4.32 4.50 2dduA1 LYS 1516 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 2dduA1 LYS 1516 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 2dduA1 LYS 1516 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 2dduA1 LYS 1516 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 2dduA1 LYS 1516 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2dduA1 LYS 1516 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2dduA1 LYS 1516 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2dduA1 LYS 1516 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 2dduA1 THR 1517 H 0.01 0.04 0.04 -0.55 8.28 7.82 2dduA1 THR 1517 HA 0.00 0.27 0.97 -0.75 4.39 4.88 2dduA1 THR 1517 HB -0.00 0.01 0.08 -0.04 4.32 4.37 2dduA1 THR 1517 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.02 2dduA1 SER 1518 H 0.01 0.12 -0.00 -0.55 8.46 8.04 2dduA1 SER 1518 HA -0.01 0.13 0.42 -0.75 4.49 4.28 2dduA1 SER 1518 HB2 0.01 0.14 -0.01 -0.04 3.95 4.04 2dduA1 SER 1518 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 2dduA1 GLY 1519 H 0.00 0.07 -0.39 -0.55 8.43 7.57 2dduA1 GLY 1519 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2dduA1 GLY 1519 HA3 -0.01 0.09 0.53 -0.51 4.01 4.11 2dduA1 ILE 1520 H -0.01 0.16 0.12 -0.55 8.25 7.97 2dduA1 ILE 1520 HA 0.01 0.09 0.18 -0.75 4.18 3.70 2dduA1 ILE 1520 HB -0.01 0.06 0.08 -0.04 1.89 1.98 2dduA1 ILE 1520 HG12 -0.01 -0.04 0.07 -0.04 1.49 1.47 2dduA1 ILE 1520 HG13 -0.01 0.06 -0.20 -0.04 1.21 1.02 2dduA1 ILE 1520 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 2dduA1 ILE 1520 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 2dduA1 THR 1521 H -0.00 0.13 -0.34 -0.55 8.28 7.52 2dduA1 THR 1521 HA 0.06 0.16 0.75 -0.75 4.39 4.61 2dduA1 THR 1521 HB 0.00 -0.10 0.13 -0.04 4.32 4.31 2dduA1 THR 1521 HG23 -0.03 -0.03 -0.02 -0.04 1.22 1.10 2dduA1 CYS 1522 H 0.03 0.37 -0.55 -0.55 8.50 7.80 2dduA1 CYS 1522 HA 0.11 0.04 0.47 -0.75 4.58 4.44 2dduA1 CYS 1522 HB2 0.05 0.27 -0.36 -0.04 2.97 2.89 2dduA1 CYS 1522 HB3 0.04 -0.14 -0.02 -0.04 2.97 2.80 2dduA1 ILE 1523 H 0.04 0.07 -0.01 -0.55 8.25 7.81 2dduA1 ILE 1523 HA 0.03 0.11 0.41 -0.75 4.18 3.97 2dduA1 ILE 1523 HB 0.02 -0.02 0.08 -0.04 1.89 1.92 2dduA1 ILE 1523 HG12 0.02 0.01 -0.06 -0.04 1.49 1.41 2dduA1 ILE 1523 HG13 0.04 -0.02 -0.34 -0.04 1.21 0.85 2dduA1 ILE 1523 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 2dduA1 ILE 1523 HD13 0.02 0.01 -0.16 -0.04 0.88 0.72 2dduA1 LYS 1524 H 0.02 0.06 0.18 -0.55 8.42 8.13 2dduA1 LYS 1524 HA 0.03 0.08 0.64 -0.75 4.32 4.31 2dduA1 LYS 1524 HB2 0.01 0.07 0.23 -0.04 1.87 2.14 2dduA1 LYS 1524 HB3 0.02 -0.09 0.14 -0.04 1.79 1.82 2dduA1 LYS 1524 HG2 -0.00 0.18 -0.06 -0.04 1.46 1.54 2dduA1 LYS 1524 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 2dduA1 LYS 1524 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2dduA1 LYS 1524 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.65 2dduA1 LYS 1524 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2dduA1 LYS 1524 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 2dduA1 PRO 1525 HA 0.09 -0.02 0.57 -0.51 4.44 4.57 2dduA1 PRO 1525 HB2 0.13 -0.04 -0.12 -0.04 2.28 2.22 2dduA1 PRO 1525 HB3 0.18 -0.02 0.05 -0.04 2.02 2.19 2dduA1 PRO 1525 HG2 0.04 0.32 0.05 -0.04 2.03 2.40 2dduA1 PRO 1525 HG3 0.08 0.04 -0.11 -0.04 2.03 2.01 2dduA1 PRO 1525 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 2dduA1 PRO 1525 HD3 0.04 0.11 0.29 -0.04 3.65 4.05 2dduA1 ARG 1526 H 0.14 -0.02 0.22 -0.55 8.46 8.25 2dduA1 ARG 1526 HA 0.15 0.22 0.88 -0.75 4.34 4.84 2dduA1 ARG 1526 HB2 0.06 0.01 0.07 -0.04 1.90 2.01 2dduA1 ARG 1526 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 2dduA1 ARG 1526 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.61 2dduA1 ARG 1526 HG3 0.06 0.17 -0.35 -0.04 1.67 1.51 2dduA1 ARG 1526 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 2dduA1 ARG 1526 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 2dduA1 ALA 1527 H 0.09 0.07 0.20 -0.55 8.40 8.21 2dduA1 ALA 1527 HA -0.17 0.26 0.96 -0.75 4.34 4.63 2dduA1 ALA 1527 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 2dduA1 ARG 1528 H -0.54 0.23 0.14 -0.55 8.46 7.73 2dduA1 ARG 1528 HA -1.68 0.06 0.28 -0.75 4.34 2.24 2dduA1 ARG 1528 HB2 -0.32 0.00 0.07 -0.04 1.90 1.61 2dduA1 ARG 1528 HB3 -0.32 0.04 -0.01 -0.04 1.80 1.47 2dduA1 ARG 1528 HG2 -0.99 -0.02 0.02 -0.04 1.67 0.63 2dduA1 ARG 1528 HG3 -0.41 0.03 0.07 -0.04 1.67 1.32 2dduA1 ARG 1528 HD2 -0.10 0.06 -0.02 -0.04 3.22 3.12 2dduA1 ARG 1528 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 2dduA1 ASN 1529 H -0.24 0.08 -0.29 -0.55 8.53 7.52 2dduA1 ASN 1529 HA -0.27 0.11 0.55 -0.75 4.76 4.40 2dduA1 ASN 1529 HB2 -0.10 0.04 0.01 -0.04 2.88 2.78 2dduA1 ASN 1529 HB3 -0.28 0.04 0.09 -0.04 2.79 2.60 2dduA1 ASN 1529 HD21 0.14 -0.02 -0.08 -0.04 7.03 7.02 2dduA1 ASN 1529 HD22 0.14 0.10 -0.05 -0.04 7.74 7.89 2dduA1 GLU 1530 H -0.20 0.37 -0.39 -0.55 8.60 7.84 2dduA1 GLU 1530 HA -0.19 0.19 0.77 -0.75 4.29 4.31 2dduA1 GLU 1530 HB2 0.06 0.06 0.13 -0.04 2.09 2.30 2dduA1 GLU 1530 HB3 0.01 0.07 0.17 -0.04 1.99 2.20 2dduA1 GLU 1530 HG2 -0.03 0.14 0.03 -0.04 2.34 2.43 2dduA1 GLU 1530 HG3 -0.05 -0.14 0.00 -0.04 2.34 2.11 2dduA1 GLY 1531 H -0.15 0.20 -0.19 -0.55 8.43 7.75 2dduA1 GLY 1531 HA2 -0.04 0.07 0.50 -0.51 4.01 4.03 2dduA1 GLY 1531 HA3 -0.06 0.00 0.38 -0.51 4.01 3.82 2dduA1 LEU 1532 H -0.19 0.35 0.22 -0.55 8.37 8.20 2dduA1 LEU 1532 HA -0.56 0.35 1.02 -0.75 4.35 4.40 2dduA1 LEU 1532 HB2 -0.37 -0.07 -0.01 -0.04 1.64 1.16 2dduA1 LEU 1532 HB3 -0.38 -0.03 -0.16 -0.04 1.64 1.02 2dduA1 LEU 1532 HG -0.94 -0.04 -0.17 -0.04 1.64 0.43 2dduA1 LEU 1532 HD13 -1.58 0.03 -0.43 -0.04 0.93 -1.09 2dduA1 LEU 1532 HD23 -1.31 0.06 -0.30 -0.04 0.89 -0.70 2dduA1 VAL 1533 H -0.36 0.74 0.36 -0.55 8.24 8.42 2dduA1 VAL 1533 HA -0.11 0.10 0.98 -0.75 4.13 4.35 2dduA1 VAL 1533 HB 0.02 0.05 0.10 -0.04 2.12 2.25 2dduA1 VAL 1533 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2dduA1 VAL 1533 HG23 -0.20 -0.00 -0.16 -0.04 0.95 0.55 2dduA1 VAL 1534 H -0.10 0.71 0.37 -0.55 8.24 8.67 2dduA1 VAL 1534 HA -0.44 0.38 1.11 -0.75 4.13 4.41 2dduA1 VAL 1534 HB -0.12 -0.11 0.20 -0.04 2.12 2.05 2dduA1 VAL 1534 HG13 -0.83 0.01 -0.05 -0.04 0.97 0.07 2dduA1 VAL 1534 HG23 -0.17 0.00 -0.09 -0.04 0.95 0.65 2dduA1 GLN 1535 H -0.25 0.63 0.36 -0.55 8.47 8.66 2dduA1 GLN 1535 HA 0.10 0.13 1.01 -0.75 4.36 4.84 2dduA1 GLN 1535 HB2 -0.27 -0.01 -0.10 -0.04 2.15 1.73 2dduA1 GLN 1535 HB3 0.27 0.02 -0.10 -0.04 2.02 2.17 2dduA1 GLN 1535 HG2 0.06 -0.02 -0.53 -0.04 2.40 1.87 2dduA1 GLN 1535 HG3 -0.01 -0.10 -0.60 -0.04 2.39 1.65 2dduA1 GLN 1535 HE21 0.10 0.46 -0.07 -0.04 6.97 7.41 2dduA1 GLN 1535 HE22 0.08 -0.14 -0.21 -0.04 7.69 7.38 2dduA1 TYR 1536 H 0.13 0.59 0.31 -0.55 8.29 8.77 2dduA1 TYR 1536 HA 0.22 0.29 0.91 -0.75 4.56 5.23 2dduA1 TYR 1536 HB2 -0.28 0.09 0.13 -0.04 3.06 2.95 2dduA1 TYR 1536 HB3 0.14 -0.02 0.03 -0.04 2.98 3.09 2dduA1 TYR 1536 HD2 0.05 -0.01 -0.21 -0.04 7.15 6.94 2dduA1 TYR 1536 HE2 -0.06 0.11 -0.19 -0.04 6.85 6.67 2dduA1 SER 1537 H -0.10 0.65 0.31 -0.55 8.46 8.77 2dduA1 SER 1537 HA -0.27 0.23 0.95 -0.75 4.49 4.65 2dduA1 SER 1537 HB2 -2.03 0.11 -0.16 -0.04 3.95 1.83 2dduA1 SER 1537 HB3 -1.19 -0.01 0.05 -0.04 3.93 2.74 2dduA1 ASN 1538 H -0.07 0.23 0.18 -0.55 8.53 8.32 2dduA1 ASN 1538 HA -0.07 0.30 0.94 -0.75 4.76 5.19 2dduA1 ASN 1538 HB2 0.02 -0.02 0.11 -0.04 2.88 2.94 2dduA1 ASN 1538 HB3 -0.01 0.02 0.19 -0.04 2.79 2.95 2dduA1 ASN 1538 HD21 0.09 0.63 0.13 -0.04 7.03 7.84 2dduA1 ASN 1538 HD22 0.02 -0.10 0.02 -0.04 7.74 7.65 2dduA1 ASP 1539 H -0.28 -0.07 -0.19 -0.55 8.40 7.32 2dduA1 ASP 1539 HA -0.14 0.39 0.77 -0.75 4.63 4.89 2dduA1 ASP 1539 HB2 -0.13 0.02 -0.05 -0.04 2.71 2.51 2dduA1 ASP 1539 HB3 -0.07 0.10 -0.12 -0.04 2.70 2.57 2dduA1 ASN 1540 H -0.27 0.18 -0.14 -0.55 8.53 7.74 2dduA1 ASN 1540 HA -0.31 0.00 0.27 -0.75 4.76 3.97 2dduA1 ASN 1540 HB2 -0.57 0.04 -0.06 -0.04 2.88 2.25 2dduA1 ASN 1540 HB3 -0.57 0.12 0.04 -0.04 2.79 2.33 2dduA1 ASN 1540 HD21 -0.37 -0.09 0.06 -0.04 7.03 6.59 2dduA1 ASN 1540 HD22 -0.61 0.51 0.12 -0.04 7.74 7.72 2dduA1 GLY 1541 H -0.72 -0.12 -0.36 -0.55 8.43 6.68 2dduA1 GLY 1541 HA2 -1.40 -0.03 0.06 -0.51 4.01 2.12 2dduA1 GLY 1541 HA3 -0.21 0.21 0.34 -0.51 4.01 3.84 2dduA1 ILE 1542 H -0.41 0.15 -0.25 -0.55 8.25 7.19 2dduA1 ILE 1542 HA -0.22 0.24 0.60 -0.75 4.18 4.04 2dduA1 ILE 1542 HB -0.28 -0.10 0.05 -0.04 1.89 1.52 2dduA1 ILE 1542 HG12 -0.19 0.01 -0.03 -0.04 1.49 1.24 2dduA1 ILE 1542 HG13 -0.23 0.13 -0.07 -0.04 1.21 1.00 2dduA1 ILE 1542 HG23 -0.45 -0.00 -0.16 -0.04 0.93 0.27 2dduA1 ILE 1542 HD13 -0.13 -0.04 -0.00 -0.04 0.88 0.67 2dduA1 LEU 1543 H -0.43 -0.00 -0.03 -0.55 8.37 7.35 2dduA1 LEU 1543 HA -0.26 0.22 0.80 -0.75 4.35 4.36 2dduA1 LEU 1543 HB2 -0.22 -0.09 0.03 -0.04 1.64 1.32 2dduA1 LEU 1543 HB3 -0.35 0.01 -0.10 -0.04 1.64 1.16 2dduA1 LEU 1543 HG -0.18 0.07 0.00 -0.04 1.64 1.49 2dduA1 LEU 1543 HD13 -0.20 0.04 -0.15 -0.04 0.93 0.59 2dduA1 LEU 1543 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2dduA1 TRP 1544 H -0.10 0.25 0.05 -0.55 7.97 7.63 2dduA1 TRP 1544 HA -0.29 0.23 0.83 -0.75 4.62 4.64 2dduA1 TRP 1544 HB2 -0.19 0.07 -0.01 -0.04 3.23 3.06 2dduA1 TRP 1544 HB3 -0.16 -0.01 -0.15 -0.04 3.23 2.87 2dduA1 TRP 1544 HD1 -0.20 0.06 -0.19 -0.04 7.22 6.85 2dduA1 TRP 1544 HE1 -0.13 0.14 -0.11 -0.04 10.20 10.05 2dduA1 TRP 1544 HE3 -0.10 0.01 -0.59 -0.04 7.59 6.87 2dduA1 TRP 1544 HZ2 -0.01 0.07 -0.18 -0.04 7.44 7.29 2dduA1 TRP 1544 HZ3 -0.03 0.05 -0.48 -0.04 7.13 6.63 2dduA1 TRP 1544 HH2 0.05 0.07 -0.36 -0.04 7.19 6.91 2dduA1 HIS 1545 H -0.17 0.85 0.37 -0.55 8.41 8.91 2dduA1 HIS 1545 HA -0.09 0.15 0.93 -0.75 4.63 4.86 2dduA1 HIS 1545 HB2 -1.42 -0.02 0.02 -0.04 3.26 1.80 2dduA1 HIS 1545 HB3 -0.26 0.02 0.03 -0.04 3.20 2.95 2dduA1 HIS 1545 HD2 -0.53 0.06 -0.05 -0.04 6.97 6.40 2dduA1 HIS 1545 HE1 -0.05 -0.01 -0.09 -0.04 7.75 7.56 2dduA1 LEU 1546 H 0.07 0.15 0.13 -0.55 8.37 8.18 2dduA1 LEU 1546 HA 0.07 0.07 0.45 -0.75 4.35 4.19 2dduA1 LEU 1546 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 2dduA1 LEU 1546 HB3 0.09 0.01 0.09 -0.04 1.64 1.79 2dduA1 LEU 1546 HG 0.07 0.02 -0.44 -0.04 1.64 1.25 2dduA1 LEU 1546 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 2dduA1 LEU 1546 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 2dduA1 LEU 1547 H 0.10 0.67 0.50 -0.55 8.37 9.09 2dduA1 LEU 1547 HA 0.20 0.17 0.93 -0.75 4.35 4.90 2dduA1 LEU 1547 HB2 0.11 0.06 -0.16 -0.04 1.64 1.61 2dduA1 LEU 1547 HB3 0.11 -0.03 -0.12 -0.04 1.64 1.56 2dduA1 LEU 1547 HG 0.59 -0.04 -0.17 -0.04 1.64 1.99 2dduA1 LEU 1547 HD13 0.29 0.00 -0.18 -0.04 0.93 1.00 2dduA1 LEU 1547 HD23 0.14 0.01 0.00 -0.04 0.89 1.00 2dduA1 ARG 1548 H 0.03 0.45 0.28 -0.55 8.46 8.68 2dduA1 ARG 1548 HA 0.06 0.10 0.61 -0.75 4.34 4.36 2dduA1 ARG 1548 HB2 0.08 0.14 -0.17 -0.04 1.90 1.90 2dduA1 ARG 1548 HB3 0.08 -0.07 -0.05 -0.04 1.80 1.73 2dduA1 ARG 1548 HG2 0.10 -0.04 -0.16 -0.04 1.67 1.53 2dduA1 ARG 1548 HG3 0.07 0.01 -0.48 -0.04 1.67 1.23 2dduA1 ARG 1548 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 2dduA1 ARG 1548 HD3 0.07 -0.01 0.08 -0.04 3.22 3.32 2dduA1 GLU 1549 H 0.04 0.19 0.14 -0.55 8.60 8.42 2dduA1 GLU 1549 HA -0.03 0.24 1.08 -0.75 4.29 4.82 2dduA1 GLU 1549 HB2 0.01 -0.04 0.09 -0.04 2.09 2.12 2dduA1 GLU 1549 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 2dduA1 GLU 1549 HG2 -0.03 0.07 -0.08 -0.04 2.34 2.26 2dduA1 GLU 1549 HG3 -0.06 0.04 0.07 -0.04 2.34 2.35 2dduA1 LEU 1550 H -0.05 0.74 0.23 -0.55 8.37 8.74 2dduA1 LEU 1550 HA 0.18 0.10 0.79 -0.75 4.35 4.66 2dduA1 LEU 1550 HB2 -0.16 -0.06 0.08 -0.04 1.64 1.46 2dduA1 LEU 1550 HB3 -0.38 0.05 -0.06 -0.04 1.64 1.21 2dduA1 LEU 1550 HG -0.01 -0.03 -0.30 -0.04 1.64 1.26 2dduA1 LEU 1550 HD13 0.00 0.00 -0.16 -0.04 0.93 0.74 2dduA1 LEU 1550 HD23 -0.11 0.02 -0.15 -0.04 0.89 0.61 2dduA1 ASP 1551 H 0.37 0.16 0.13 -0.55 8.40 8.51 2dduA1 ASP 1551 HA 0.17 0.08 0.34 -0.75 4.63 4.46 2dduA1 ASP 1551 HB2 0.11 0.09 0.09 -0.04 2.71 2.97 2dduA1 ASP 1551 HB3 0.08 0.02 0.15 -0.04 2.70 2.90 2dduA1 PHE 1552 H 0.45 0.15 0.20 -0.55 8.34 8.58 2dduA1 PHE 1552 HA 0.02 0.19 0.32 -0.75 4.62 4.39 2dduA1 PHE 1552 HB2 -0.03 0.07 -0.11 -0.04 3.15 3.03 2dduA1 PHE 1552 HB3 -0.05 0.01 0.12 -0.04 3.06 3.10 2dduA1 PHE 1552 HD2 -0.02 -0.06 -0.18 -0.04 7.28 6.99 2dduA1 PHE 1552 HE2 -0.01 0.07 -0.35 -0.04 7.38 7.05 2dduA1 PHE 1552 HZ -0.01 0.05 -0.14 -0.04 7.32 7.18 2dduA1 MET 1553 H -0.27 -0.00 -0.38 -0.55 8.47 7.27 2dduA1 MET 1553 HA -0.31 0.31 0.82 -0.75 4.52 4.59 2dduA1 MET 1553 HB2 -0.51 -0.05 -0.04 -0.04 2.15 1.52 2dduA1 MET 1553 HB3 -0.34 0.03 0.10 -0.04 2.03 1.77 2dduA1 MET 1553 HG2 -2.57 -0.12 -0.29 -0.04 2.63 -0.40 2dduA1 MET 1553 HG3 -0.71 0.00 -0.10 -0.04 2.56 1.71 2dduA1 MET 1553 HE3 -0.17 -0.02 0.01 -0.04 2.10 1.88 2dduA1 SER 1554 H -0.10 0.41 -0.20 -0.55 8.46 8.02 2dduA1 SER 1554 HA -0.31 0.18 0.65 -0.75 4.49 4.27 2dduA1 SER 1554 HB2 -0.62 0.06 0.06 -0.04 3.95 3.41 2dduA1 SER 1554 HB3 -0.68 0.03 0.13 -0.04 3.93 3.37 2dduA1 PHE 1555 H -0.01 0.17 -0.27 -0.55 8.34 7.68 2dduA1 PHE 1555 HA 0.02 0.30 0.82 -0.75 4.62 5.01 2dduA1 PHE 1555 HB2 0.04 0.03 -0.02 -0.04 3.15 3.16 2dduA1 PHE 1555 HB3 0.07 0.04 -0.02 -0.04 3.06 3.12 2dduA1 PHE 1555 HD2 0.03 0.18 -0.09 -0.04 7.28 7.35 2dduA1 PHE 1555 HE2 0.01 -0.14 -0.03 -0.04 7.38 7.17 2dduA1 PHE 1555 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.25 2dduA1 LEU 1556 H -0.03 0.10 -0.23 -0.55 8.37 7.66 2dduA1 LEU 1556 HA 0.06 0.33 0.23 -0.75 4.35 4.22 2dduA1 LEU 1556 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.55 2dduA1 LEU 1556 HB3 -0.00 -0.19 0.01 -0.04 1.64 1.43 2dduA1 LEU 1556 HG -0.06 -0.02 -0.09 -0.04 1.64 1.43 2dduA1 LEU 1556 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.79 2dduA1 LEU 1556 HD23 -0.00 0.06 -0.16 -0.04 0.89 0.75 2dduA1 GLU 1557 H 0.04 0.10 -0.24 -0.55 8.60 7.96 2dduA1 GLU 1557 HA 0.06 0.19 0.68 -0.75 4.29 4.46 2dduA1 GLU 1557 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 2dduA1 GLU 1557 HB3 0.04 0.07 0.08 -0.04 1.99 2.14 2dduA1 GLU 1557 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 2dduA1 GLU 1557 HG3 0.01 -0.13 -0.29 -0.04 2.34 1.89 2dduA1 PRO 1558 HA 0.20 0.28 0.41 -0.51 4.44 4.82 2dduA1 PRO 1558 HB2 0.17 0.01 -0.00 -0.04 2.28 2.42 2dduA1 PRO 1558 HB3 0.18 -0.13 -0.02 -0.04 2.02 2.00 2dduA1 PRO 1558 HG2 0.07 0.17 0.17 -0.04 2.03 2.40 2dduA1 PRO 1558 HG3 0.09 0.06 0.04 -0.04 2.03 2.17 2dduA1 PRO 1558 HD2 0.07 0.03 0.18 -0.04 3.68 3.92 2dduA1 PRO 1558 HD3 0.07 0.12 0.21 -0.04 3.65 4.01 2dduA1 GLN 1559 H 0.24 0.43 0.40 -0.55 8.47 8.99 2dduA1 GLN 1559 HA 0.12 0.11 0.84 -0.75 4.36 4.68 2dduA1 GLN 1559 HB2 0.44 -0.05 0.04 -0.04 2.15 2.55 2dduA1 GLN 1559 HB3 0.17 0.00 0.10 -0.04 2.02 2.25 2dduA1 GLN 1559 HG2 0.21 0.25 -0.28 -0.04 2.40 2.54 2dduA1 GLN 1559 HG3 0.07 0.01 0.03 -0.04 2.39 2.46 2dduA1 GLN 1559 HE21 0.00 -0.10 -0.00 -0.04 6.97 6.82 2dduA1 GLN 1559 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 2dduA1 ILE 1560 H -0.07 0.14 0.18 -0.55 8.25 7.94 2dduA1 ILE 1560 HA -0.53 0.21 0.98 -0.75 4.18 4.09 2dduA1 ILE 1560 HB -0.65 -0.02 0.04 -0.04 1.89 1.22 2dduA1 ILE 1560 HG12 -0.34 0.03 -0.12 -0.04 1.49 1.02 2dduA1 ILE 1560 HG13 -0.89 0.03 -0.08 -0.04 1.21 0.23 2dduA1 ILE 1560 HG23 -0.14 -0.01 -0.03 -0.04 0.93 0.71 2dduA1 ILE 1560 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.54 2dduA1 ILE 1561 H -0.49 0.66 0.38 -0.55 8.25 8.24 2dduA1 ILE 1561 HA -0.19 0.12 0.82 -0.75 4.18 4.18 2dduA1 ILE 1561 HB -1.49 0.02 0.11 -0.04 1.89 0.48 2dduA1 ILE 1561 HG12 -0.30 0.02 -0.36 -0.04 1.49 0.81 2dduA1 ILE 1561 HG13 -0.29 -0.03 -0.14 -0.04 1.21 0.71 2dduA1 ILE 1561 HG23 -0.15 -0.01 -0.20 -0.04 0.93 0.53 2dduA1 ILE 1561 HD13 0.07 0.03 -0.05 -0.04 0.88 0.89 2dduA1 SER 1562 H -0.10 0.23 0.11 -0.55 8.46 8.15 2dduA1 SER 1562 HA -0.07 0.23 1.02 -0.75 4.49 4.91 2dduA1 SER 1562 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2dduA1 SER 1562 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 2dduA1 ILE 1563 H 0.02 0.82 0.29 -0.55 8.25 8.84 2dduA1 ILE 1563 HA 0.02 0.13 0.90 -0.75 4.18 4.48 2dduA1 ILE 1563 HB 0.07 -0.03 0.16 -0.04 1.89 2.06 2dduA1 ILE 1563 HG12 0.07 0.04 -0.15 -0.04 1.49 1.41 2dduA1 ILE 1563 HG13 0.07 -0.06 -0.27 -0.04 1.21 0.91 2dduA1 ILE 1563 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 2dduA1 ILE 1563 HD13 0.21 -0.01 -0.16 -0.04 0.88 0.88 2dduA1 ASP 1564 H 0.02 0.15 0.13 -0.55 8.40 8.14 2dduA1 ASP 1564 HA 0.01 0.21 0.72 -0.75 4.63 4.81 2dduA1 ASP 1564 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 2dduA1 ASP 1564 HB3 0.01 -0.02 0.13 -0.04 2.70 2.77 2dduA1 LEU 1565 H 0.01 0.58 0.22 -0.55 8.37 8.63 2dduA1 LEU 1565 HA 0.01 0.03 0.35 -0.75 4.35 3.99 2dduA1 LEU 1565 HB2 0.01 0.09 0.01 -0.04 1.64 1.71 2dduA1 LEU 1565 HB3 -0.02 0.10 -0.16 -0.04 1.64 1.51 2dduA1 LEU 1565 HG 0.02 -0.06 -0.26 -0.04 1.64 1.29 2dduA1 LEU 1565 HD13 0.14 0.04 -0.19 -0.04 0.93 0.89 2dduA1 LEU 1565 HD23 0.10 -0.03 -0.10 -0.04 0.89 0.83 2dduA1 PRO 1566 HA -0.01 0.11 0.64 -0.51 4.44 4.66 2dduA1 PRO 1566 HB2 -0.01 -0.13 0.04 -0.04 2.28 2.14 2dduA1 PRO 1566 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 2dduA1 PRO 1566 HG2 -0.24 -0.12 -0.02 -0.04 2.03 1.61 2dduA1 PRO 1566 HG3 0.03 0.13 0.06 -0.04 2.03 2.21 2dduA1 PRO 1566 HD2 -0.09 0.07 0.18 -0.04 3.68 3.79 2dduA1 PRO 1566 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 2dduA1 ARG 1567 H -0.02 0.13 0.14 -0.55 8.46 8.17 2dduA1 ARG 1567 HA -0.03 0.17 0.34 -0.75 4.34 4.06 2dduA1 ARG 1567 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.86 2dduA1 ARG 1567 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 2dduA1 ARG 1567 HG2 -0.01 0.06 0.08 -0.04 1.67 1.76 2dduA1 ARG 1567 HG3 -0.01 -0.05 0.17 -0.04 1.67 1.74 2dduA1 ARG 1567 HD2 0.00 0.01 0.05 -0.04 3.22 3.23 2dduA1 ARG 1567 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.21 2dduA1 GLU 1568 H -0.04 0.05 -0.23 -0.55 8.60 7.83 2dduA1 GLU 1568 HA -0.04 0.10 0.29 -0.75 4.29 3.89 2dduA1 GLU 1568 HB2 0.03 0.02 -0.04 -0.04 2.09 2.05 2dduA1 GLU 1568 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2dduA1 GLU 1568 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 2dduA1 GLU 1568 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.29 2dduA1 ALA 1569 H -0.24 0.40 -0.61 -0.55 8.40 7.40 2dduA1 ALA 1569 HA -0.48 0.08 0.60 -0.75 4.34 3.79 2dduA1 ALA 1569 HB3 -0.88 0.02 -0.00 -0.04 1.41 0.51 2dduA1 LYS 1570 H -0.09 0.44 -0.39 -0.55 8.42 7.83 2dduA1 LYS 1570 HA -0.01 0.08 0.68 -0.75 4.32 4.31 2dduA1 LYS 1570 HB2 -0.03 0.05 0.21 -0.04 1.87 2.06 2dduA1 LYS 1570 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 2dduA1 LYS 1570 HG2 -0.00 0.12 -0.16 -0.04 1.46 1.37 2dduA1 LYS 1570 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.19 2dduA1 LYS 1570 HD2 -0.01 -0.16 -0.02 -0.04 1.69 1.46 2dduA1 LYS 1570 HD3 -0.00 0.15 -0.01 -0.04 1.68 1.78 2dduA1 LYS 1570 HE2 0.00 0.24 -0.02 -0.04 2.99 3.18 2dduA1 LYS 1570 HE3 -0.02 -0.01 -0.32 -0.04 2.99 2.60 2dduA1 THR 1571 H -0.01 0.23 -0.00 -0.55 8.28 7.94 2dduA1 THR 1571 HA -0.01 0.22 0.73 -0.75 4.39 4.58 2dduA1 THR 1571 HB -0.01 0.04 0.12 -0.04 4.32 4.43 2dduA1 THR 1571 HG23 -0.02 0.03 -0.34 -0.04 1.22 0.85 2dduA1 PRO 1572 HA 0.01 -0.00 0.65 -0.51 4.44 4.59 2dduA1 PRO 1572 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 2dduA1 PRO 1572 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 2dduA1 PRO 1572 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 2dduA1 PRO 1572 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2dduA1 PRO 1572 HD2 0.00 0.16 0.18 -0.04 3.68 3.98 2dduA1 PRO 1572 HD3 -0.00 0.15 0.22 -0.04 3.65 3.97 2dduA1 ALA 1573 H 0.00 0.01 -0.51 -0.55 8.40 7.36 2dduA1 ALA 1573 HA 0.03 0.17 0.47 -0.75 4.34 4.26 2dduA1 ALA 1573 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 2dduA1 THR 1574 H -0.02 0.83 0.24 -0.55 8.28 8.78 2dduA1 THR 1574 HA -0.12 0.27 1.05 -0.75 4.39 4.83 2dduA1 THR 1574 HB -0.11 -0.00 0.16 -0.04 4.32 4.32 2dduA1 THR 1574 HG23 -0.43 0.02 -0.09 -0.04 1.22 0.68 2dduA1 ALA 1575 H -0.21 0.53 0.36 -0.55 8.40 8.54 2dduA1 ALA 1575 HA -0.01 0.27 0.73 -0.75 4.34 4.57 2dduA1 ALA 1575 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 2dduA1 PHE 1576 H 0.37 0.18 0.23 -0.55 8.34 8.58 2dduA1 PHE 1576 HA 0.31 0.30 1.10 -0.75 4.62 5.58 2dduA1 PHE 1576 HB2 0.19 -0.09 0.06 -0.04 3.15 3.27 2dduA1 PHE 1576 HB3 -0.29 0.04 0.07 -0.04 3.06 2.84 2dduA1 PHE 1576 HD2 0.09 0.02 -0.04 -0.04 7.28 7.30 2dduA1 PHE 1576 HE2 0.04 0.01 -0.08 -0.04 7.38 7.31 2dduA1 PHE 1576 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 2dduA1 ARG 1577 H -0.06 0.62 0.37 -0.55 8.46 8.84 2dduA1 ARG 1577 HA 0.37 0.27 0.80 -0.75 4.34 5.04 2dduA1 ARG 1577 HB2 -0.14 0.07 0.03 -0.04 1.90 1.83 2dduA1 ARG 1577 HB3 -0.44 -0.02 -0.15 -0.04 1.80 1.16 2dduA1 ARG 1577 HG2 -1.86 -0.06 -0.16 -0.04 1.67 -0.45 2dduA1 ARG 1577 HG3 -0.56 -0.02 -0.31 -0.04 1.67 0.74 2dduA1 ARG 1577 HD2 -0.57 0.03 -0.22 -0.04 3.22 2.42 2dduA1 ARG 1577 HD3 -1.41 0.02 -0.17 -0.04 3.22 1.62 2dduA1 TRP 1578 H 0.54 0.62 0.37 -0.55 7.97 8.96 2dduA1 TRP 1578 HA -0.15 0.24 0.92 -0.75 4.62 4.87 2dduA1 TRP 1578 HB2 0.06 -0.09 0.20 -0.04 3.23 3.36 2dduA1 TRP 1578 HB3 -0.23 0.04 -0.00 -0.04 3.23 3.00 2dduA1 TRP 1578 HD1 -0.50 0.02 -0.09 -0.04 7.22 6.61 2dduA1 TRP 1578 HE1 -2.88 0.01 -0.13 -0.04 10.20 7.16 2dduA1 TRP 1578 HE3 0.33 0.19 -0.09 -0.04 7.59 7.98 2dduA1 TRP 1578 HZ2 -0.10 0.02 -0.15 -0.04 7.44 7.16 2dduA1 TRP 1578 HZ3 0.40 -0.00 -0.20 -0.04 7.13 7.28 2dduA1 TRP 1578 HH2 0.05 -0.00 -0.13 -0.04 7.19 7.06 2dduA1 TRP 1579 H -0.10 0.61 0.30 -0.55 7.97 8.22 2dduA1 TRP 1579 HA -0.12 0.27 0.97 -0.75 4.62 4.98 2dduA1 TRP 1579 HB2 -0.20 -0.02 -0.17 -0.04 3.23 2.80 2dduA1 TRP 1579 HB3 -0.28 -0.03 -0.07 -0.04 3.23 2.82 2dduA1 TRP 1579 HD1 -0.04 0.07 -0.04 -0.04 7.22 7.17 2dduA1 TRP 1579 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 2dduA1 TRP 1579 HE3 -0.22 -0.03 -0.18 -0.04 7.59 7.11 2dduA1 TRP 1579 HZ2 0.10 0.05 -0.14 -0.04 7.44 7.41 2dduA1 TRP 1579 HZ3 -0.06 -0.04 -0.41 -0.04 7.13 6.57 2dduA1 TRP 1579 HH2 0.18 0.05 -0.48 -0.04 7.19 6.90 2dduA1 GLN 1580 H -0.29 0.45 0.21 -0.55 8.47 8.30 2dduA1 GLN 1580 HA -0.80 0.26 0.93 -0.75 4.36 3.99 2dduA1 GLN 1580 HB2 -0.75 -0.09 0.01 -0.04 2.15 1.28 2dduA1 GLN 1580 HB3 -0.12 -0.03 0.16 -0.04 2.02 1.99 2dduA1 GLN 1580 HG2 -0.33 -0.03 -0.09 -0.04 2.40 1.91 2dduA1 GLN 1580 HG3 -0.45 0.25 -0.06 -0.04 2.39 2.09 2dduA1 GLN 1580 HE21 0.13 0.47 0.01 -0.04 6.97 7.54 2dduA1 GLN 1580 HE22 -0.14 0.41 0.12 -0.04 7.69 8.04 2dduA1 PRO 1581 HA -1.72 0.01 0.31 -0.51 4.44 2.52 2dduA1 PRO 1581 HB2 -1.20 -0.04 0.15 -0.04 2.28 1.16 2dduA1 PRO 1581 HB3 -1.79 -0.05 0.00 -0.04 2.02 0.14 2dduA1 PRO 1581 HG2 -0.69 -0.08 0.03 -0.04 2.03 1.25 2dduA1 PRO 1581 HG3 -1.53 -0.00 -0.06 -0.04 2.03 0.40 2dduA1 PRO 1581 HD2 -0.71 0.32 0.14 -0.04 3.68 3.40 2dduA1 PRO 1581 HD3 -0.95 0.17 0.20 -0.04 3.65 3.03 2dduA1 GLN 1582 H -0.55 0.57 0.02 -0.55 8.47 7.96 2dduA1 GLN 1582 HA -0.05 -0.07 0.41 -0.75 4.36 3.89 2dduA1 GLN 1582 HB2 -0.16 -0.18 -0.13 -0.04 2.15 1.64 2dduA1 GLN 1582 HB3 -0.13 0.07 -0.16 -0.04 2.02 1.75 2dduA1 GLN 1582 HG2 0.06 0.23 -0.23 -0.04 2.40 2.42 2dduA1 GLN 1582 HG3 0.10 -0.09 -0.01 -0.04 2.39 2.35 2dduA1 GLN 1582 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 2dduA1 GLN 1582 HE22 0.04 0.12 -0.40 -0.04 7.69 7.41 2dduA1 HIS 1583 H 0.26 0.00 0.14 -0.55 8.41 8.27 2dduA1 HIS 1583 HA 0.05 0.12 0.42 -0.75 4.63 4.47 2dduA1 HIS 1583 HB2 0.20 0.03 0.14 -0.04 3.26 3.58 2dduA1 HIS 1583 HB3 0.13 -0.08 0.08 -0.04 3.20 3.29 2dduA1 HIS 1583 HD2 -0.46 -0.05 0.13 -0.04 6.97 6.55 2dduA1 HIS 1583 HE1 0.08 -0.01 0.01 -0.04 7.75 7.79 2dduA1 GLY 1584 H -0.13 0.58 0.06 -0.55 8.43 8.40 2dduA1 GLY 1584 HA2 -0.12 0.08 0.19 -0.51 4.01 3.66 2dduA1 GLY 1584 HA3 -0.24 0.22 0.19 -0.51 4.01 3.68 2dduA1 LYS 1585 H -1.05 0.20 -0.19 -0.55 8.42 6.82 2dduA1 LYS 1585 HA -0.46 0.02 0.35 -0.75 4.32 3.48 2dduA1 LYS 1585 HB2 -0.74 0.10 0.15 -0.04 1.87 1.33 2dduA1 LYS 1585 HB3 -0.67 -0.05 0.00 -0.04 1.79 1.03 2dduA1 LYS 1585 HG2 -0.16 -0.03 -0.01 -0.04 1.46 1.22 2dduA1 LYS 1585 HG3 -0.75 0.00 -0.13 -0.04 1.46 0.54 2dduA1 LYS 1585 HD2 -0.26 0.01 0.05 -0.04 1.69 1.45 2dduA1 LYS 1585 HD3 -0.33 0.01 0.07 -0.04 1.68 1.38 2dduA1 LYS 1585 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2dduA1 LYS 1585 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2dduA1 HIS 1586 H -0.17 0.28 -0.37 -0.55 8.41 7.61 2dduA1 HIS 1586 HA -0.06 0.18 0.81 -0.75 4.63 4.81 2dduA1 HIS 1586 HB2 -0.00 0.00 0.01 -0.04 3.26 3.23 2dduA1 HIS 1586 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.23 2dduA1 HIS 1586 HD2 0.00 0.00 -0.03 -0.04 6.97 6.90 2dduA1 HIS 1586 HE1 0.11 -0.00 -0.06 -0.04 7.75 7.76 2dduA1 SER 1587 H -0.09 0.61 -0.27 -0.55 8.46 8.16 2dduA1 SER 1587 HA 0.02 -0.00 0.96 -0.75 4.49 4.71 2dduA1 SER 1587 HB2 -0.04 0.07 -0.10 -0.04 3.95 3.84 2dduA1 SER 1587 HB3 -0.01 0.04 -0.09 -0.04 3.93 3.83 2dduA1 ALA 1588 H 0.04 -0.02 0.09 -0.55 8.40 7.97 2dduA1 ALA 1588 HA 0.05 -0.08 0.36 -0.75 4.34 3.92 2dduA1 ALA 1588 HB3 0.08 0.02 -0.07 -0.04 1.41 1.40 2dduA1 GLN 1589 H 0.06 -0.07 0.17 -0.55 8.47 8.09 2dduA1 GLN 1589 HA -0.00 0.25 0.66 -0.75 4.36 4.51 2dduA1 GLN 1589 HB2 0.14 -0.05 0.09 -0.04 2.15 2.29 2dduA1 GLN 1589 HB3 -0.21 0.01 0.13 -0.04 2.02 1.91 2dduA1 GLN 1589 HG2 -0.08 -0.09 0.07 -0.04 2.40 2.27 2dduA1 GLN 1589 HG3 -0.10 0.13 0.13 -0.04 2.39 2.50 2dduA1 GLN 1589 HE21 0.01 0.19 0.02 -0.04 6.97 7.16 2dduA1 GLN 1589 HE22 -0.00 -0.04 0.05 -0.04 7.69 7.66 2dduA1 TRP 1590 H -0.26 0.36 0.40 -0.55 7.97 7.91 2dduA1 TRP 1590 HA 0.06 0.19 0.88 -0.75 4.62 4.99 2dduA1 TRP 1590 HB2 -0.01 0.04 0.18 -0.04 3.23 3.40 2dduA1 TRP 1590 HB3 -0.01 0.06 -0.07 -0.04 3.23 3.16 2dduA1 TRP 1590 HD1 -0.10 0.26 -0.03 -0.04 7.22 7.31 2dduA1 TRP 1590 HE1 -0.23 0.03 -0.04 -0.04 10.20 9.92 2dduA1 TRP 1590 HE3 -0.09 0.07 -0.27 -0.04 7.59 7.25 2dduA1 TRP 1590 HZ2 -0.69 0.09 -0.36 -0.04 7.44 6.44 2dduA1 TRP 1590 HZ3 -0.36 -0.06 -0.19 -0.04 7.13 6.48 2dduA1 TRP 1590 HH2 -0.83 -0.03 -0.24 -0.04 7.19 6.04 2dduA1 ALA 1591 H 0.36 0.59 0.38 -0.55 8.40 9.17 2dduA1 ALA 1591 HA -0.02 0.28 0.90 -0.75 4.34 4.75 2dduA1 ALA 1591 HB3 0.10 -0.03 -0.19 -0.04 1.41 1.25 2dduA1 LEU 1592 H -0.12 0.49 0.34 -0.55 8.37 8.53 2dduA1 LEU 1592 HA 0.19 0.43 0.99 -0.75 4.35 5.20 2dduA1 LEU 1592 HB2 -0.27 -0.13 0.08 -0.04 1.64 1.28 2dduA1 LEU 1592 HB3 -0.00 0.02 0.09 -0.04 1.64 1.71 2dduA1 LEU 1592 HG 0.17 -0.02 -0.18 -0.04 1.64 1.57 2dduA1 LEU 1592 HD13 -0.64 -0.02 -0.06 -0.04 0.93 0.17 2dduA1 LEU 1592 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.75 2dduA1 ASP 1593 H 0.33 0.54 0.29 -0.55 8.40 9.02 2dduA1 ASP 1593 HA 0.49 0.12 0.61 -0.75 4.63 5.09 2dduA1 ASP 1593 HB2 0.12 0.03 -0.15 -0.04 2.71 2.67 2dduA1 ASP 1593 HB3 0.07 -0.04 0.01 -0.04 2.70 2.70 2dduA1 ASP 1594 H 0.07 0.19 0.22 -0.55 8.40 8.33 2dduA1 ASP 1594 HA -0.20 0.12 0.40 -0.75 4.63 4.20 2dduA1 ASP 1594 HB2 0.40 0.00 -0.18 -0.04 2.71 2.90 2dduA1 ASP 1594 HB3 0.44 0.02 0.10 -0.04 2.70 3.22 2dduA1 VAL 1595 H 0.01 0.17 0.03 -0.55 8.24 7.90 2dduA1 VAL 1595 HA 0.33 0.30 0.83 -0.75 4.13 4.83 2dduA1 VAL 1595 HB 0.21 -0.14 0.14 -0.04 2.12 2.29 2dduA1 VAL 1595 HG13 0.13 0.01 -0.20 -0.04 0.97 0.86 2dduA1 VAL 1595 HG23 0.17 -0.00 -0.04 -0.04 0.95 1.03 2dduA1 LEU 1596 H 0.30 0.84 0.43 -0.55 8.37 9.40 2dduA1 LEU 1596 HA 0.30 0.20 1.01 -0.75 4.35 5.11 2dduA1 LEU 1596 HB2 0.33 -0.02 -0.12 -0.04 1.64 1.79 2dduA1 LEU 1596 HB3 0.18 0.02 0.16 -0.04 1.64 1.96 2dduA1 LEU 1596 HG 0.02 -0.03 -0.24 -0.04 1.64 1.35 2dduA1 LEU 1596 HD13 -0.23 0.03 0.01 -0.04 0.93 0.69 2dduA1 LEU 1596 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 2dduA1 ILE 1597 H 0.09 0.72 0.31 -0.55 8.25 8.82 2dduA1 ILE 1597 HA 0.01 0.34 1.08 -0.75 4.18 4.85 2dduA1 ILE 1597 HB 0.04 -0.08 0.20 -0.04 1.89 2.01 2dduA1 ILE 1597 HG12 -0.16 0.06 0.03 -0.04 1.49 1.37 2dduA1 ILE 1597 HG13 0.09 -0.13 -0.41 -0.04 1.21 0.72 2dduA1 ILE 1597 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 2dduA1 ILE 1597 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 2dduA1 SER 1598 H 0.01 0.69 0.32 -0.55 8.46 8.93 2dduA1 SER 1598 HA 0.01 0.12 0.85 -0.75 4.49 4.71 2dduA1 SER 1598 HB2 -0.03 0.07 -0.15 -0.04 3.95 3.79 2dduA1 SER 1598 HB3 -0.01 0.10 0.01 -0.04 3.93 3.99 2dduA1 ARG 1599 H 0.00 0.16 0.19 -0.55 8.46 8.26 2dduA1 ARG 1599 HA 0.01 0.21 0.82 -0.75 4.34 4.63 2dduA1 ARG 1599 HB2 0.01 0.17 0.17 -0.04 1.90 2.21 2dduA1 ARG 1599 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 2dduA1 ARG 1599 HG2 -0.00 -0.15 0.01 -0.04 1.67 1.49 2dduA1 ARG 1599 HG3 -0.00 0.03 -0.16 -0.04 1.67 1.50 2dduA1 ARG 1599 HD2 0.00 0.04 -0.00 -0.04 3.22 3.21 2dduA1 ARG 1599 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 2dduA1 LEU 1600 H -0.01 -0.05 -0.30 -0.55 8.37 7.46 2dduA1 LEU 1600 HA -0.02 0.03 0.09 -0.75 4.35 3.70 2dduA1 LEU 1600 HB2 -0.00 -0.04 -0.29 -0.04 1.64 1.26 2dduA1 LEU 1600 HB3 -0.00 0.22 0.02 -0.04 1.64 1.84 2dduA1 LEU 1600 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 2dduA1 LEU 1600 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2dduA1 LEU 1600 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84