============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 2 0.840 81.813 15.452 99.730 -99.200 -91.000 HIS 6 0.900 74.198 8.457 114.241 -99.200 -91.000 HIS 13 0.900 75.791 -0.189 94.089 -99.200 -91.000 TRP 14 1.040 79.135 6.998 91.834 -99.200 -91.000 TRP6 14 1.020 78.597 9.124 92.729 -99.200 -91.000 TRP 25 1.040 82.820 15.071 86.281 -99.200 -91.000 TRP6 25 1.020 80.796 15.403 87.455 -99.200 -91.000 PHE 33 1.000 76.083 22.914 93.884 -99.200 -91.000 TYR 38 0.840 75.638 19.165 107.995 -99.200 -91.000 PHE 50 1.000 66.406 8.797 98.637 -99.200 -91.000 PHE 71 1.000 37.435 -12.603 108.911 -99.200 -91.000 PHE 80 1.000 39.766 -1.336 101.487 -99.200 -91.000 HIS 85 0.900 48.712 7.474 97.650 -99.200 -91.000 TYR 87 0.840 42.967 10.339 103.189 -99.200 -91.000 PHE 106 1.000 35.822 11.354 101.243 -99.200 -91.000 PHE 115 1.000 39.361 1.395 97.155 -99.200 -91.000 TYR 132 0.840 35.142 -8.396 107.291 -99.200 -91.000 TYR 135 0.840 35.978 -9.871 114.264 -99.200 -91.000 TRP 139 1.040 27.982 2.473 113.808 -99.200 -91.000 TRP6 139 1.020 28.828 3.841 115.537 -99.200 -91.000 TYR 165 0.840 34.851 -4.888 102.717 -99.200 -91.000 TYR 175 0.840 24.365 5.119 105.755 -99.200 -91.000 TRP 176 1.040 30.151 2.570 101.350 -99.200 -91.000 TRP6 176 1.020 30.886 4.342 102.740 -99.200 -91.000 TYR 189 0.840 26.543 19.977 90.471 -99.200 -91.000 TYR 193 0.840 25.662 22.131 82.459 -99.200 -91.000 PHE 220 1.000 25.806 15.858 48.609 -99.200 -91.000 PHE 229 1.000 26.948 12.962 29.430 -99.200 -91.000 PHE 240 1.000 23.864 11.935 45.047 -99.200 -91.000 PHE 250 1.000 33.809 1.835 45.840 -99.200 -91.000 PHE 260 1.000 31.367 10.364 38.816 -99.200 -91.000 TYR 263 0.840 37.739 12.889 34.459 -99.200 -91.000 TYR 272 0.840 29.860 24.909 37.784 -99.200 -91.000 PHE 275 1.000 29.026 25.335 42.934 -99.200 -91.000 PHE 278 1.000 32.805 20.475 49.658 -99.200 -91.000 PHE 303 1.000 24.420 16.000 84.830 -99.200 -91.000 PHE 325 1.000 22.140 8.943 106.940 -99.200 -91.000 HIS 326 0.900 29.967 6.480 112.504 -99.200 -91.000 PHE 360 1.000 21.784 13.831 64.080 -99.200 -91.000 HIS 365 0.900 13.582 13.302 59.436 -99.200 -91.000 TYR 367 0.840 22.247 16.863 53.389 -99.200 -91.000 PHE 375 1.000 25.496 2.063 60.159 -99.200 -91.000 PHE 380 1.000 23.139 13.255 58.616 -99.200 -91.000 PHE 381 1.000 26.854 15.288 62.338 -99.200 -91.000 PHE 384 1.000 26.526 14.932 55.124 -99.200 -91.000 PHE 387 1.000 31.894 14.308 48.943 -99.200 -91.000 TYR 391 0.840 35.814 18.031 46.414 -99.200 -91.000 TYR 408 0.840 55.621 14.813 32.336 -99.200 -91.000 HIS 411 0.900 60.651 21.612 30.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ux5A1 LYS 1350 HA 0.00 -0.06 0.12 -0.75 4.32 3.63 1ux5A1 LYS 1350 HB2 0.07 -0.01 0.08 -0.04 1.87 1.97 1ux5A1 LYS 1350 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 1ux5A1 LYS 1350 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1ux5A1 LYS 1350 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1ux5A1 LYS 1350 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1ux5A1 LYS 1350 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1ux5A1 LYS 1350 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1ux5A1 LYS 1350 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1ux5A1 TYR 1351 H 0.06 0.32 0.04 -0.55 8.29 8.16 1ux5A1 TYR 1351 HA -0.02 -0.01 0.43 -0.75 4.56 4.20 1ux5A1 TYR 1351 HB2 0.00 -0.00 -0.44 -0.04 3.06 2.58 1ux5A1 TYR 1351 HB3 0.01 0.11 -0.15 -0.04 2.98 2.90 1ux5A1 TYR 1351 HD2 0.03 0.12 0.04 -0.04 7.15 7.30 1ux5A1 TYR 1351 HE2 0.06 -0.06 0.01 -0.04 6.85 6.83 1ux5A1 PRO 1352 HA -0.12 0.05 0.48 -0.51 4.44 4.34 1ux5A1 PRO 1352 HB2 0.17 -0.01 -0.00 -0.04 2.28 2.40 1ux5A1 PRO 1352 HB3 -0.07 0.02 0.07 -0.04 2.02 1.99 1ux5A1 PRO 1352 HG2 0.05 0.18 -0.08 -0.04 2.03 2.14 1ux5A1 PRO 1352 HG3 -0.30 0.03 -0.01 -0.04 2.03 1.72 1ux5A1 PRO 1352 HD2 0.14 0.06 0.13 -0.04 3.68 3.97 1ux5A1 PRO 1352 HD3 -0.12 0.09 0.07 -0.04 3.65 3.65 1ux5A1 ARG 1353 H 0.06 0.17 0.19 -0.55 8.46 8.32 1ux5A1 ARG 1353 HA 0.07 0.19 0.83 -0.75 4.34 4.68 1ux5A1 ARG 1353 HB2 0.05 -0.06 0.04 -0.04 1.90 1.88 1ux5A1 ARG 1353 HB3 0.04 0.08 -0.00 -0.04 1.80 1.88 1ux5A1 ARG 1353 HG2 0.06 0.22 -0.42 -0.04 1.67 1.49 1ux5A1 ARG 1353 HG3 0.03 -0.05 -0.07 -0.04 1.67 1.54 1ux5A1 ARG 1353 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.11 1ux5A1 ARG 1353 HD3 0.03 0.10 0.16 -0.04 3.22 3.47 1ux5A1 PRO 1354 HA 0.11 0.01 0.56 -0.51 4.44 4.61 1ux5A1 PRO 1354 HB2 0.04 0.23 0.01 -0.04 2.28 2.52 1ux5A1 PRO 1354 HB3 0.06 -0.00 0.04 -0.04 2.02 2.08 1ux5A1 PRO 1354 HG2 0.01 0.03 -0.03 -0.04 2.03 1.99 1ux5A1 PRO 1354 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 1ux5A1 PRO 1354 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 1ux5A1 PRO 1354 HD3 0.04 0.14 0.10 -0.04 3.65 3.89 1ux5A1 HIS 1355 H 0.16 0.07 0.18 -0.55 8.41 8.27 1ux5A1 HIS 1355 HA 0.03 0.15 0.60 -0.75 4.63 4.65 1ux5A1 HIS 1355 HB2 0.04 0.03 0.10 -0.04 3.26 3.39 1ux5A1 HIS 1355 HB3 0.03 -0.04 0.12 -0.04 3.20 3.26 1ux5A1 HIS 1355 HD2 0.02 0.03 0.06 -0.04 6.97 7.03 1ux5A1 HIS 1355 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1ux5A1 LYS 1356 H 0.05 0.04 0.06 -0.55 8.42 8.02 1ux5A1 LYS 1356 HA -0.14 0.13 0.80 -0.75 4.32 4.36 1ux5A1 LYS 1356 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 1ux5A1 LYS 1356 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 1ux5A1 LYS 1356 HG2 -0.05 0.03 -0.01 -0.04 1.46 1.39 1ux5A1 LYS 1356 HG3 0.06 -0.09 -0.08 -0.04 1.46 1.31 1ux5A1 LYS 1356 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1ux5A1 LYS 1356 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1ux5A1 LYS 1356 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1ux5A1 LYS 1356 HE3 0.11 -0.01 -0.00 -0.04 2.99 3.05 1ux5A1 LYS 1357 H -0.05 0.08 0.12 -0.55 8.42 8.02 1ux5A1 LYS 1357 HA -0.03 0.08 0.36 -0.75 4.32 3.98 1ux5A1 LYS 1357 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.79 1ux5A1 LYS 1357 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 1ux5A1 LYS 1357 HG2 -0.05 -0.05 0.12 -0.04 1.46 1.44 1ux5A1 LYS 1357 HG3 -0.03 0.00 0.04 -0.04 1.46 1.43 1ux5A1 LYS 1357 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.61 1ux5A1 LYS 1357 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1ux5A1 LYS 1357 HE2 -0.05 -0.13 -0.54 -0.04 2.99 2.24 1ux5A1 LYS 1357 HE3 -0.08 0.06 -0.05 -0.04 2.99 2.87 1ux5A1 LEU 1358 H -0.02 0.13 0.17 -0.55 8.37 8.11 1ux5A1 LEU 1358 HA 0.03 0.09 1.03 -0.75 4.35 4.74 1ux5A1 LEU 1358 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.56 1ux5A1 LEU 1358 HB3 0.04 0.10 0.06 -0.04 1.64 1.79 1ux5A1 LEU 1358 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1ux5A1 LEU 1358 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1ux5A1 LEU 1358 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.67 1ux5A1 LYS 1359 H 0.07 0.72 0.20 -0.55 8.42 8.86 1ux5A1 LYS 1359 HA 0.01 -0.03 0.43 -0.75 4.32 3.98 1ux5A1 LYS 1359 HB2 0.13 -0.01 0.09 -0.04 1.87 2.04 1ux5A1 LYS 1359 HB3 0.06 -0.01 0.04 -0.04 1.79 1.83 1ux5A1 LYS 1359 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.38 1ux5A1 LYS 1359 HG3 0.11 0.26 -0.18 -0.04 1.46 1.61 1ux5A1 LYS 1359 HD2 0.19 -0.03 -0.00 -0.04 1.69 1.81 1ux5A1 LYS 1359 HD3 0.07 -0.06 0.01 -0.04 1.68 1.66 1ux5A1 LYS 1359 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 1ux5A1 LYS 1359 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1ux5A1 GLN 1360 H -0.03 0.09 0.18 -0.55 8.47 8.16 1ux5A1 GLN 1360 HA -0.22 0.21 0.86 -0.75 4.36 4.46 1ux5A1 GLN 1360 HB2 -0.13 -0.04 0.03 -0.04 2.15 1.97 1ux5A1 GLN 1360 HB3 -0.42 -0.00 -0.05 -0.04 2.02 1.50 1ux5A1 GLN 1360 HG2 -0.08 0.04 0.00 -0.04 2.40 2.33 1ux5A1 GLN 1360 HG3 -0.13 -0.02 -0.01 -0.04 2.39 2.19 1ux5A1 GLN 1360 HE21 -0.12 -0.08 -0.10 -0.04 6.97 6.63 1ux5A1 GLN 1360 HE22 -0.10 0.29 -0.54 -0.04 7.69 7.30 1ux5A1 LEU 1361 H -0.47 0.22 0.10 -0.55 8.37 7.68 1ux5A1 LEU 1361 HA -0.18 0.16 0.80 -0.75 4.35 4.38 1ux5A1 LEU 1361 HB2 -0.35 0.07 -0.03 -0.04 1.64 1.28 1ux5A1 LEU 1361 HB3 -0.78 -0.01 0.17 -0.04 1.64 0.99 1ux5A1 LEU 1361 HG -0.48 -0.09 -0.18 -0.04 1.64 0.85 1ux5A1 LEU 1361 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.75 1ux5A1 LEU 1361 HD23 -0.26 0.00 -0.04 -0.04 0.89 0.56 1ux5A1 HIS 1362 H 0.10 0.21 -0.01 -0.55 8.41 8.17 1ux5A1 HIS 1362 HA -0.14 0.15 0.68 -0.75 4.63 4.56 1ux5A1 HIS 1362 HB2 -0.03 -0.01 0.17 -0.04 3.26 3.35 1ux5A1 HIS 1362 HB3 -0.00 0.03 0.09 -0.04 3.20 3.28 1ux5A1 HIS 1362 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.89 1ux5A1 HIS 1362 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.60 1ux5A1 TRP 1363 H -0.28 0.34 -0.01 -0.55 7.97 7.48 1ux5A1 TRP 1363 HA -0.00 0.11 0.54 -0.75 4.62 4.51 1ux5A1 TRP 1363 HB2 -0.06 0.02 -0.05 -0.04 3.23 3.10 1ux5A1 TRP 1363 HB3 -0.04 -0.01 -0.05 -0.04 3.23 3.08 1ux5A1 TRP 1363 HD1 -0.08 -0.05 0.01 -0.04 7.22 7.06 1ux5A1 TRP 1363 HE1 -0.12 -0.00 -0.00 -0.04 10.20 10.03 1ux5A1 TRP 1363 HE3 -0.07 -0.01 -0.04 -0.04 7.59 7.42 1ux5A1 TRP 1363 HZ2 -0.14 0.01 -0.01 -0.04 7.44 7.26 1ux5A1 TRP 1363 HZ3 -0.07 -0.02 -0.02 -0.04 7.13 6.98 1ux5A1 TRP 1363 HH2 -0.11 -0.01 -0.01 -0.04 7.19 7.02 1ux5A1 GLU 1364 H 0.14 0.15 0.10 -0.55 8.60 8.44 1ux5A1 GLU 1364 HA 0.07 0.14 0.73 -0.75 4.29 4.47 1ux5A1 GLU 1364 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1ux5A1 GLU 1364 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1ux5A1 GLU 1364 HG2 0.06 0.06 -0.06 -0.04 2.34 2.37 1ux5A1 GLU 1364 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1ux5A1 LYS 1365 H -0.09 0.18 0.04 -0.55 8.42 8.00 1ux5A1 LYS 1365 HA -0.54 0.07 0.58 -0.75 4.32 3.67 1ux5A1 LYS 1365 HB2 -0.30 0.12 -0.21 -0.04 1.87 1.44 1ux5A1 LYS 1365 HB3 -0.61 -0.00 -0.02 -0.04 1.79 1.12 1ux5A1 LYS 1365 HG2 -0.04 0.07 0.03 -0.04 1.46 1.48 1ux5A1 LYS 1365 HG3 -0.08 -0.04 0.05 -0.04 1.46 1.35 1ux5A1 LYS 1365 HD2 -0.09 0.02 -0.05 -0.04 1.69 1.53 1ux5A1 LYS 1365 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 1ux5A1 LYS 1365 HE2 0.09 0.02 0.01 -0.04 2.99 3.07 1ux5A1 LYS 1365 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1ux5A1 LEU 1366 H -0.45 0.13 0.13 -0.55 8.37 7.63 1ux5A1 LEU 1366 HA -0.11 0.07 0.57 -0.75 4.35 4.12 1ux5A1 LEU 1366 HB2 -0.35 -0.03 0.11 -0.04 1.64 1.32 1ux5A1 LEU 1366 HB3 -0.07 0.01 0.02 -0.04 1.64 1.56 1ux5A1 LEU 1366 HG -0.15 0.04 0.04 -0.04 1.64 1.53 1ux5A1 LEU 1366 HD13 0.23 -0.01 0.01 -0.04 0.93 1.12 1ux5A1 LEU 1366 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 1ux5A1 ASP 1367 H -0.08 0.14 0.11 -0.55 8.40 8.02 1ux5A1 ASP 1367 HA -0.10 0.08 0.27 -0.75 4.63 4.14 1ux5A1 ASP 1367 HB2 -0.04 -0.05 0.09 -0.04 2.71 2.68 1ux5A1 ASP 1367 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 1ux5A1 CYS 1368 H -0.04 0.10 -0.11 -0.55 8.50 7.90 1ux5A1 CYS 1368 HA -0.04 0.22 0.82 -0.75 4.58 4.83 1ux5A1 CYS 1368 HB2 -0.02 0.05 -0.29 -0.04 2.97 2.67 1ux5A1 CYS 1368 HB3 -0.01 -0.05 -0.11 -0.04 2.97 2.76 1ux5A1 THR 1369 H 0.01 0.20 0.05 -0.55 8.28 7.99 1ux5A1 THR 1369 HA 0.12 -0.02 0.39 -0.75 4.39 4.12 1ux5A1 THR 1369 HB 0.04 0.01 0.21 -0.04 4.32 4.53 1ux5A1 THR 1369 HG23 0.07 0.13 -0.01 -0.04 1.22 1.38 1ux5A1 ASP 1370 H 0.07 0.18 0.11 -0.55 8.40 8.21 1ux5A1 ASP 1370 HA 0.02 0.23 0.76 -0.75 4.63 4.89 1ux5A1 ASP 1370 HB2 0.03 0.01 0.07 -0.04 2.71 2.79 1ux5A1 ASP 1370 HB3 0.02 -0.05 0.15 -0.04 2.70 2.78 1ux5A1 ASN 1371 H 0.02 0.13 0.07 -0.55 8.53 8.20 1ux5A1 ASN 1371 HA 0.01 0.17 0.55 -0.75 4.76 4.73 1ux5A1 ASN 1371 HB2 0.01 -0.03 0.23 -0.04 2.88 3.06 1ux5A1 ASN 1371 HB3 0.00 0.04 0.16 -0.04 2.79 2.95 1ux5A1 ASN 1371 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1ux5A1 ASN 1371 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1ux5A1 SER 1372 H 0.02 0.73 -0.10 -0.55 8.46 8.57 1ux5A1 SER 1372 HA -0.02 0.20 0.72 -0.75 4.49 4.63 1ux5A1 SER 1372 HB2 0.04 -0.17 0.17 -0.04 3.95 3.95 1ux5A1 SER 1372 HB3 0.06 0.08 -0.19 -0.04 3.93 3.84 1ux5A1 ILE 1373 H -0.19 0.13 0.13 -0.55 8.25 7.78 1ux5A1 ILE 1373 HA -0.20 0.15 0.44 -0.75 4.18 3.80 1ux5A1 ILE 1373 HB -0.41 0.02 0.12 -0.04 1.89 1.58 1ux5A1 ILE 1373 HG12 -1.26 -0.07 -0.02 -0.04 1.49 0.09 1ux5A1 ILE 1373 HG13 -1.71 -0.03 -0.43 -0.04 1.21 -1.00 1ux5A1 ILE 1373 HG23 -0.22 0.01 0.08 -0.04 0.93 0.75 1ux5A1 ILE 1373 HD13 -0.71 0.01 -0.01 -0.04 0.88 0.13 1ux5A1 TRP 1374 H -0.05 -0.01 -0.33 -0.55 7.97 7.04 1ux5A1 TRP 1374 HA -0.01 0.10 0.77 -0.75 4.62 4.72 1ux5A1 TRP 1374 HB2 -0.04 0.02 -0.03 -0.04 3.23 3.13 1ux5A1 TRP 1374 HB3 -0.04 -0.03 0.05 -0.04 3.23 3.17 1ux5A1 TRP 1374 HD1 -0.05 0.00 -0.01 -0.04 7.22 7.12 1ux5A1 TRP 1374 HE1 -0.06 0.04 -0.01 -0.04 10.20 10.13 1ux5A1 TRP 1374 HE3 -0.01 -0.11 0.04 -0.04 7.59 7.47 1ux5A1 TRP 1374 HZ2 -0.05 0.03 -0.02 -0.04 7.44 7.37 1ux5A1 TRP 1374 HZ3 0.02 -0.02 -0.00 -0.04 7.13 7.09 1ux5A1 TRP 1374 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 1ux5A1 GLY 1375 H 0.29 0.03 0.17 -0.55 8.43 8.37 1ux5A1 GLY 1375 HA2 0.10 -0.04 0.37 -0.51 4.01 3.94 1ux5A1 GLY 1375 HA3 0.10 0.22 0.55 -0.51 4.01 4.37 1ux5A1 THR 1376 H 0.07 -0.05 0.11 -0.55 8.28 7.86 1ux5A1 THR 1376 HA 0.00 0.33 0.79 -0.75 4.39 4.76 1ux5A1 THR 1376 HB -0.02 0.05 0.15 -0.04 4.32 4.45 1ux5A1 THR 1376 HG23 -0.03 0.05 -0.16 -0.04 1.22 1.03 1ux5A1 GLY 1377 H 0.05 -0.05 -0.01 -0.55 8.43 7.87 1ux5A1 GLY 1377 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 1ux5A1 GLY 1377 HA3 -0.02 0.30 0.64 -0.51 4.01 4.41 1ux5A1 LYS 1378 H -0.03 0.16 -0.59 -0.55 8.42 7.40 1ux5A1 LYS 1378 HA -0.23 0.11 0.32 -0.75 4.32 3.76 1ux5A1 LYS 1378 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 1ux5A1 LYS 1378 HB3 -0.24 0.06 -0.01 -0.04 1.79 1.55 1ux5A1 LYS 1378 HG2 -0.14 0.05 0.03 -0.04 1.46 1.36 1ux5A1 LYS 1378 HG3 -0.06 0.03 -0.01 -0.04 1.46 1.38 1ux5A1 LYS 1378 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1ux5A1 LYS 1378 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 1ux5A1 LYS 1378 HE2 -0.04 0.02 0.01 -0.04 2.99 2.93 1ux5A1 LYS 1378 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 1ux5A1 ALA 1379 H 0.11 0.04 -0.15 -0.55 8.40 7.86 1ux5A1 ALA 1379 HA 0.41 0.08 0.39 -0.75 4.34 4.47 1ux5A1 ALA 1379 HB3 0.27 0.03 0.08 -0.04 1.41 1.74 1ux5A1 GLU 1380 H -0.01 0.25 -0.16 -0.55 8.60 8.13 1ux5A1 GLU 1380 HA -0.38 0.08 0.53 -0.75 4.29 3.77 1ux5A1 GLU 1380 HB2 -0.12 0.10 0.10 -0.04 2.09 2.12 1ux5A1 GLU 1380 HB3 -0.29 0.07 0.09 -0.04 1.99 1.83 1ux5A1 GLU 1380 HG2 -0.18 0.03 0.04 -0.04 2.34 2.20 1ux5A1 GLU 1380 HG3 -0.01 -0.15 0.09 -0.04 2.34 2.23 1ux5A1 LYS 1381 H -0.14 0.31 -0.13 -0.55 8.42 7.91 1ux5A1 LYS 1381 HA -0.10 0.06 0.47 -0.75 4.32 3.99 1ux5A1 LYS 1381 HB2 -0.36 0.12 0.17 -0.04 1.87 1.77 1ux5A1 LYS 1381 HB3 -0.18 -0.02 0.05 -0.04 1.79 1.60 1ux5A1 LYS 1381 HG2 -0.10 0.01 0.01 -0.04 1.46 1.33 1ux5A1 LYS 1381 HG3 -0.13 0.06 -0.05 -0.04 1.46 1.30 1ux5A1 LYS 1381 HD2 -0.17 -0.04 -0.03 -0.04 1.69 1.40 1ux5A1 LYS 1381 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 1ux5A1 LYS 1381 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.86 1ux5A1 LYS 1381 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.79 1ux5A1 PHE 1382 H -0.13 0.51 -0.13 -0.55 8.34 8.04 1ux5A1 PHE 1382 HA 0.03 0.00 0.41 -0.75 4.62 4.30 1ux5A1 PHE 1382 HB2 0.06 0.19 0.21 -0.04 3.15 3.56 1ux5A1 PHE 1382 HB3 0.06 -0.03 -0.02 -0.04 3.06 3.03 1ux5A1 PHE 1382 HD2 0.05 -0.05 -0.04 -0.04 7.28 7.20 1ux5A1 PHE 1382 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 1ux5A1 PHE 1382 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1ux5A1 ALA 1383 H 0.12 0.57 -0.02 -0.55 8.40 8.52 1ux5A1 ALA 1383 HA 0.16 -0.02 0.40 -0.75 4.34 4.13 1ux5A1 ALA 1383 HB3 -0.05 0.05 0.17 -0.04 1.41 1.54 1ux5A1 ASP 1384 H -0.03 0.57 -0.24 -0.55 8.40 8.16 1ux5A1 ASP 1384 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1ux5A1 ASP 1384 HB2 -0.03 0.09 0.21 -0.04 2.71 2.94 1ux5A1 ASP 1384 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 1ux5A1 ASP 1385 H 0.07 0.80 0.05 -0.55 8.40 8.77 1ux5A1 ASP 1385 HA 0.08 0.01 0.41 -0.75 4.63 4.37 1ux5A1 ASP 1385 HB2 0.07 0.04 0.13 -0.04 2.71 2.91 1ux5A1 ASP 1385 HB3 0.17 -0.00 0.19 -0.04 2.70 3.02 1ux5A1 LEU 1386 H 0.15 0.85 0.03 -0.55 8.37 8.85 1ux5A1 LEU 1386 HA 0.08 -0.03 0.36 -0.75 4.35 4.01 1ux5A1 LEU 1386 HB2 0.13 0.15 0.11 -0.04 1.64 1.99 1ux5A1 LEU 1386 HB3 0.08 -0.16 -0.04 -0.04 1.64 1.48 1ux5A1 LEU 1386 HG 0.14 0.15 0.08 -0.04 1.64 1.97 1ux5A1 LEU 1386 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 1ux5A1 LEU 1386 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1ux5A1 TYR 1387 H 0.22 0.61 -0.26 -0.55 8.29 8.31 1ux5A1 TYR 1387 HA 0.04 -0.18 0.41 -0.75 4.56 4.08 1ux5A1 TYR 1387 HB2 0.05 0.05 0.16 -0.04 3.06 3.28 1ux5A1 TYR 1387 HB3 0.03 0.19 0.22 -0.04 2.98 3.38 1ux5A1 TYR 1387 HD2 0.04 0.02 -0.13 -0.04 7.15 7.03 1ux5A1 TYR 1387 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1ux5A1 GLU 1388 H 0.20 0.61 -0.01 -0.55 8.60 8.86 1ux5A1 GLU 1388 HA 0.10 0.00 0.41 -0.75 4.29 4.05 1ux5A1 GLU 1388 HB2 0.07 0.07 0.14 -0.04 2.09 2.33 1ux5A1 GLU 1388 HB3 0.06 -0.06 0.08 -0.04 1.99 2.03 1ux5A1 GLU 1388 HG2 0.15 -0.07 0.07 -0.04 2.34 2.45 1ux5A1 GLU 1388 HG3 0.14 0.38 0.15 -0.04 2.34 2.97 1ux5A1 LYS 1389 H 0.04 0.46 -0.20 -0.55 8.42 8.17 1ux5A1 LYS 1389 HA 0.00 0.11 0.59 -0.75 4.32 4.27 1ux5A1 LYS 1389 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1ux5A1 LYS 1389 HB3 0.02 -0.04 0.18 -0.04 1.79 1.90 1ux5A1 LYS 1389 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 1ux5A1 LYS 1389 HG3 0.05 0.20 0.04 -0.04 1.46 1.71 1ux5A1 LYS 1389 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1ux5A1 LYS 1389 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 1ux5A1 LYS 1389 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1ux5A1 LYS 1389 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 1ux5A1 GLY 1390 H -0.09 0.55 -0.45 -0.55 8.43 7.90 1ux5A1 GLY 1390 HA2 -0.14 0.02 0.37 -0.51 4.01 3.74 1ux5A1 GLY 1390 HA3 -0.06 0.13 0.50 -0.51 4.01 4.07 1ux5A1 VAL 1391 H -0.00 0.28 -0.42 -0.55 8.24 7.55 1ux5A1 VAL 1391 HA 0.01 0.05 0.38 -0.75 4.13 3.82 1ux5A1 VAL 1391 HB 0.04 -0.00 0.08 -0.04 2.12 2.19 1ux5A1 VAL 1391 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1ux5A1 VAL 1391 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1ux5A1 LEU 1392 H 0.02 0.28 -0.35 -0.55 8.37 7.78 1ux5A1 LEU 1392 HA 0.06 0.05 0.31 -0.75 4.35 4.01 1ux5A1 LEU 1392 HB2 0.06 0.03 -0.02 -0.04 1.64 1.67 1ux5A1 LEU 1392 HB3 0.14 0.03 -0.07 -0.04 1.64 1.69 1ux5A1 LEU 1392 HG 0.15 -0.06 -0.31 -0.04 1.64 1.38 1ux5A1 LEU 1392 HD13 0.28 0.03 -0.00 -0.04 0.93 1.19 1ux5A1 LEU 1392 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.85 1ux5A1 ALA 1393 H -0.06 0.20 -0.39 -0.55 8.40 7.61 1ux5A1 ALA 1393 HA 0.01 0.02 0.40 -0.75 4.34 4.01 1ux5A1 ALA 1393 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 1ux5A1 ASP 1394 H 0.01 0.48 -0.10 -0.55 8.40 8.24 1ux5A1 ASP 1394 HA 0.01 0.03 0.48 -0.75 4.63 4.40 1ux5A1 ASP 1394 HB2 0.04 0.10 0.17 -0.04 2.71 2.97 1ux5A1 ASP 1394 HB3 0.03 -0.04 0.04 -0.04 2.70 2.68 1ux5A1 LEU 1395 H 0.06 0.60 -0.07 -0.55 8.37 8.42 1ux5A1 LEU 1395 HA 0.23 -0.01 0.32 -0.75 4.35 4.14 1ux5A1 LEU 1395 HB2 0.07 0.09 0.13 -0.04 1.64 1.90 1ux5A1 LEU 1395 HB3 0.08 0.06 -0.08 -0.04 1.64 1.66 1ux5A1 LEU 1395 HG 0.08 -0.01 0.00 -0.04 1.64 1.67 1ux5A1 LEU 1395 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1ux5A1 LEU 1395 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1ux5A1 GLU 1396 H 0.07 0.42 -0.46 -0.55 8.60 8.09 1ux5A1 GLU 1396 HA 0.08 0.02 0.31 -0.75 4.29 3.95 1ux5A1 GLU 1396 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 1ux5A1 GLU 1396 HB3 0.05 0.18 0.11 -0.04 1.99 2.28 1ux5A1 GLU 1396 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.31 1ux5A1 GLU 1396 HG3 0.06 0.06 0.08 -0.04 2.34 2.50 1ux5A1 LYS 1397 H 0.04 0.43 -0.24 -0.55 8.42 8.10 1ux5A1 LYS 1397 HA 0.01 0.06 0.71 -0.75 4.32 4.35 1ux5A1 LYS 1397 HB2 0.00 0.10 0.21 -0.04 1.87 2.14 1ux5A1 LYS 1397 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.73 1ux5A1 LYS 1397 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1ux5A1 LYS 1397 HG3 0.02 0.09 0.04 -0.04 1.46 1.57 1ux5A1 LYS 1397 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1ux5A1 LYS 1397 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1ux5A1 LYS 1397 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 1ux5A1 LYS 1397 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1ux5A1 ALA 1398 H 0.02 0.66 0.08 -0.55 8.40 8.62 1ux5A1 ALA 1398 HA -0.19 -0.00 0.36 -0.75 4.34 3.76 1ux5A1 ALA 1398 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.29 1ux5A1 PHE 1399 H 0.17 0.54 -0.30 -0.55 8.34 8.20 1ux5A1 PHE 1399 HA -0.02 0.28 1.05 -0.75 4.62 5.19 1ux5A1 PHE 1399 HB2 -0.02 0.07 0.05 -0.04 3.15 3.21 1ux5A1 PHE 1399 HB3 -0.03 -0.13 0.18 -0.04 3.06 3.04 1ux5A1 PHE 1399 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.24 1ux5A1 PHE 1399 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.23 1ux5A1 PHE 1399 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 1ux5A1 ALA 1400 H 0.01 0.30 -0.30 -0.55 8.40 7.87 1ux5A1 ALA 1400 HA 0.04 0.10 0.48 -0.75 4.34 4.21 1ux5A1 ALA 1400 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1ux5A1 ALA 1401 H 0.01 0.54 0.27 -0.55 8.40 8.68 1ux5A1 ALA 1401 HA 0.02 0.10 0.46 -0.75 4.34 4.16 1ux5A1 ALA 1401 HB3 -0.00 -0.01 -0.20 -0.04 1.41 1.16 1ux5A1 ARG 1402 H -0.00 0.12 -0.08 -0.55 8.46 7.94 1ux5A1 ARG 1402 HA -0.01 0.18 0.95 -0.75 4.34 4.71 1ux5A1 ARG 1402 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 1ux5A1 ARG 1402 HB3 -0.01 0.08 -0.07 -0.04 1.80 1.76 1ux5A1 ARG 1402 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.46 1ux5A1 ARG 1402 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.58 1ux5A1 ARG 1402 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1ux5A1 ARG 1402 HD3 -0.01 0.09 -0.15 -0.04 3.22 3.11 1ux5A1 GLU 1403 H -0.01 0.14 0.06 -0.55 8.60 8.24 1ux5A1 GLU 1403 HA -0.02 0.06 0.32 -0.75 4.29 3.90 1ux5A1 GLU 1403 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 1ux5A1 GLU 1403 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1ux5A1 GLU 1403 HG2 -0.01 0.07 -0.31 -0.04 2.34 2.05 1ux5A1 GLU 1403 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.23 1ux5A1 ILE 1404 H -0.01 0.13 0.15 -0.55 8.25 7.98 1ux5A1 ILE 1404 HA -0.00 0.10 0.43 -0.75 4.18 3.96 1ux5A1 ILE 1404 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 1ux5A1 ILE 1404 HG12 0.00 0.03 0.11 -0.04 1.49 1.60 1ux5A1 ILE 1404 HG13 -0.01 0.11 0.14 -0.04 1.21 1.41 1ux5A1 ILE 1404 HG23 0.00 -0.06 -0.06 -0.04 0.93 0.77 1ux5A1 ILE 1404 HD13 0.00 0.01 0.06 -0.04 0.88 0.91 1ux5A1 LYS 1405 H -0.00 0.18 0.20 -0.55 8.42 8.25 1ux5A1 LYS 1405 HA -0.00 0.12 0.35 -0.75 4.32 4.03 1ux5A1 LYS 1405 HB2 0.00 -0.05 0.12 -0.04 1.87 1.91 1ux5A1 LYS 1405 HB3 -0.00 0.03 0.03 -0.04 1.79 1.80 1ux5A1 LYS 1405 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1ux5A1 LYS 1405 HG3 -0.00 0.02 0.12 -0.04 1.46 1.56 1ux5A1 LYS 1405 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1ux5A1 LYS 1405 HD3 -0.00 0.00 0.02 -0.04 1.68 1.67 1ux5A1 LYS 1405 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1ux5A1 LYS 1405 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1ux5A1 SER 1406 H 0.00 0.07 -0.23 -0.55 8.46 7.75 1ux5A1 SER 1406 HA 0.00 0.09 0.39 -0.75 4.49 4.21 1ux5A1 SER 1406 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1ux5A1 SER 1406 HB3 0.00 -0.08 0.09 -0.04 3.93 3.91 1ux5A1 LEU 1407 H -0.00 0.10 -0.10 -0.55 8.37 7.82 1ux5A1 LEU 1407 HA -0.00 0.03 0.37 -0.75 4.35 3.99 1ux5A1 LEU 1407 HB2 -0.01 0.08 0.01 -0.04 1.64 1.68 1ux5A1 LEU 1407 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1ux5A1 LEU 1407 HG -0.00 -0.11 0.07 -0.04 1.64 1.56 1ux5A1 LEU 1407 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 1ux5A1 LEU 1407 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1ux5A1 ALA 1408 H -0.00 0.52 -0.44 -0.55 8.40 7.94 1ux5A1 ALA 1408 HA -0.01 0.01 0.29 -0.75 4.34 3.88 1ux5A1 ALA 1408 HB3 -0.01 0.06 -0.02 -0.04 1.41 1.40 1ux5A1 SER 1409 H -0.00 0.58 -0.06 -0.55 8.46 8.43 1ux5A1 SER 1409 HA -0.01 0.05 0.46 -0.75 4.49 4.24 1ux5A1 SER 1409 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 1ux5A1 SER 1409 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 1ux5A1 LYS 1410 H -0.00 0.46 0.00 -0.55 8.42 8.33 1ux5A1 LYS 1410 HA -0.00 -0.01 0.40 -0.75 4.32 3.96 1ux5A1 LYS 1410 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 1ux5A1 LYS 1410 HB3 -0.00 0.09 0.11 -0.04 1.79 1.95 1ux5A1 LYS 1410 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 1ux5A1 LYS 1410 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1ux5A1 LYS 1410 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1ux5A1 LYS 1410 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1ux5A1 LYS 1410 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1ux5A1 LYS 1410 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1ux5A1 ARG 1411 H -0.00 0.53 -0.41 -0.55 8.46 8.02 1ux5A1 ARG 1411 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1ux5A1 ARG 1411 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.84 1ux5A1 ARG 1411 HB3 -0.01 0.19 0.09 -0.04 1.80 2.03 1ux5A1 ARG 1411 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1ux5A1 ARG 1411 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1ux5A1 ARG 1411 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1ux5A1 ARG 1411 HD3 -0.01 0.12 -0.14 -0.04 3.22 3.15 1ux5A1 LYS 1412 H -0.01 0.31 -0.21 -0.55 8.42 7.96 1ux5A1 LYS 1412 HA -0.01 0.07 0.56 -0.75 4.32 4.19 1ux5A1 LYS 1412 HB2 -0.01 0.03 0.23 -0.04 1.87 2.08 1ux5A1 LYS 1412 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 1ux5A1 LYS 1412 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1ux5A1 LYS 1412 HG3 -0.01 0.37 0.05 -0.04 1.46 1.83 1ux5A1 LYS 1412 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1ux5A1 LYS 1412 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1ux5A1 LYS 1412 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1ux5A1 LYS 1412 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.82 1ux5A1 GLU 1413 H -0.01 0.76 0.03 -0.55 8.60 8.83 1ux5A1 GLU 1413 HA -0.01 0.05 0.53 -0.75 4.29 4.10 1ux5A1 GLU 1413 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.10 1ux5A1 GLU 1413 HB3 -0.01 0.06 0.20 -0.04 1.99 2.20 1ux5A1 GLU 1413 HG2 -0.01 0.01 -0.19 -0.04 2.34 2.11 1ux5A1 GLU 1413 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 1ux5A1 ASP 1414 H -0.01 0.66 0.06 -0.55 8.40 8.56 1ux5A1 ASP 1414 HA -0.02 0.05 0.47 -0.75 4.63 4.37 1ux5A1 ASP 1414 HB2 -0.01 0.01 0.19 -0.04 2.71 2.86 1ux5A1 ASP 1414 HB3 -0.01 0.08 0.15 -0.04 2.70 2.88 1ux5A1 LEU 1415 H -0.02 0.23 -1.32 -0.55 8.37 6.72 1ux5A1 LEU 1415 HA -0.03 0.08 0.83 -0.75 4.35 4.48 1ux5A1 LEU 1415 HB2 -0.02 0.31 -0.02 -0.04 1.64 1.88 1ux5A1 LEU 1415 HB3 -0.02 0.14 0.02 -0.04 1.64 1.74 1ux5A1 LEU 1415 HG -0.02 -0.03 0.10 -0.04 1.64 1.64 1ux5A1 LEU 1415 HD13 -0.02 -0.03 0.09 -0.04 0.93 0.93 1ux5A1 LEU 1415 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1ux5A1 GLN 1416 H -0.03 0.31 0.15 -0.55 8.47 8.36 1ux5A1 GLN 1416 HA -0.04 0.15 0.89 -0.75 4.36 4.61 1ux5A1 GLN 1416 HB2 -0.03 0.03 0.15 -0.04 2.15 2.27 1ux5A1 GLN 1416 HB3 -0.03 -0.06 0.13 -0.04 2.02 2.01 1ux5A1 GLN 1416 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.31 1ux5A1 GLN 1416 HG3 -0.02 0.33 0.13 -0.04 2.39 2.79 1ux5A1 GLN 1416 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 1ux5A1 GLN 1416 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.64 1ux5A1 LYS 1417 H -0.04 -0.01 0.01 -0.55 8.42 7.82 1ux5A1 LYS 1417 HA -0.06 0.03 0.34 -0.75 4.32 3.88 1ux5A1 LYS 1417 HB2 -0.06 -0.12 -0.15 -0.04 1.87 1.50 1ux5A1 LYS 1417 HB3 -0.08 0.34 0.09 -0.04 1.79 2.10 1ux5A1 LYS 1417 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1ux5A1 LYS 1417 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 1ux5A1 LYS 1417 HD2 -0.04 0.02 -0.35 -0.04 1.69 1.29 1ux5A1 LYS 1417 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.49 1ux5A1 LYS 1417 HE2 -0.01 0.22 0.03 -0.04 2.99 3.19 1ux5A1 LYS 1417 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 1ux5A1 ILE 1418 H -0.12 0.39 0.26 -0.55 8.25 8.23 1ux5A1 ILE 1418 HA -0.22 0.16 0.69 -0.75 4.18 4.06 1ux5A1 ILE 1418 HB -0.15 0.02 0.09 -0.04 1.89 1.81 1ux5A1 ILE 1418 HG12 -0.94 -0.07 -0.23 -0.04 1.49 0.21 1ux5A1 ILE 1418 HG13 -0.45 0.01 0.06 -0.04 1.21 0.78 1ux5A1 ILE 1418 HG23 -0.16 0.06 -0.02 -0.04 0.93 0.77 1ux5A1 ILE 1418 HD13 -0.09 0.00 -0.03 -0.04 0.88 0.72 1ux5A1 THR 1419 H -0.41 0.32 0.21 -0.55 8.28 7.85 1ux5A1 THR 1419 HA -0.31 0.05 0.76 -0.75 4.39 4.14 1ux5A1 THR 1419 HB -0.16 0.12 0.02 -0.04 4.32 4.26 1ux5A1 THR 1419 HG23 -0.08 0.00 -0.06 -0.04 1.22 1.04 1ux5A1 PHE 1420 H 0.02 0.12 0.12 -0.55 8.34 8.05 1ux5A1 PHE 1420 HA -0.06 0.27 0.90 -0.75 4.62 4.98 1ux5A1 PHE 1420 HB2 -0.13 -0.00 -0.00 -0.04 3.15 2.98 1ux5A1 PHE 1420 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.09 1ux5A1 PHE 1420 HD2 -0.47 -0.03 -0.06 -0.04 7.28 6.69 1ux5A1 PHE 1420 HE2 -0.26 0.03 -0.09 -0.04 7.38 7.01 1ux5A1 PHE 1420 HZ 0.08 0.06 -0.06 -0.04 7.32 7.35 1ux5A1 LEU 1421 H 0.01 0.02 -0.03 -0.55 8.37 7.82 1ux5A1 LEU 1421 HA 0.00 0.14 0.76 -0.75 4.35 4.50 1ux5A1 LEU 1421 HB2 -0.09 -0.00 0.05 -0.04 1.64 1.57 1ux5A1 LEU 1421 HB3 -0.12 -0.08 -0.00 -0.04 1.64 1.39 1ux5A1 LEU 1421 HG 0.04 -0.07 -0.07 -0.04 1.64 1.50 1ux5A1 LEU 1421 HD13 -0.42 0.00 -0.19 -0.04 0.93 0.28 1ux5A1 LEU 1421 HD23 -0.72 0.03 -0.04 -0.04 0.89 0.12 1ux5A1 SER 1422 H -0.01 0.10 0.16 -0.55 8.46 8.16 1ux5A1 SER 1422 HA 0.01 0.19 0.34 -0.75 4.49 4.27 1ux5A1 SER 1422 HB2 0.02 -0.33 0.10 -0.04 3.95 3.70 1ux5A1 SER 1422 HB3 0.02 0.01 0.21 -0.04 3.93 4.13 1ux5A1 ARG 1423 H 0.01 0.18 0.18 -0.55 8.46 8.27 1ux5A1 ARG 1423 HA 0.00 0.20 0.49 -0.75 4.34 4.28 1ux5A1 ARG 1423 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1ux5A1 ARG 1423 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 1ux5A1 ARG 1423 HG2 -0.01 0.08 0.04 -0.04 1.67 1.74 1ux5A1 ARG 1423 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.66 1ux5A1 ARG 1423 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1ux5A1 ARG 1423 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1ux5A1 ASP 1424 H 0.03 -0.01 -0.11 -0.55 8.40 7.75 1ux5A1 ASP 1424 HA 0.04 0.18 0.48 -0.75 4.63 4.57 1ux5A1 ASP 1424 HB2 0.05 -0.07 0.09 -0.04 2.71 2.74 1ux5A1 ASP 1424 HB3 0.05 0.08 0.01 -0.04 2.70 2.80 1ux5A1 ILE 1425 H 0.06 0.03 -0.10 -0.55 8.25 7.68 1ux5A1 ILE 1425 HA 0.20 0.11 0.30 -0.75 4.18 4.03 1ux5A1 ILE 1425 HB 0.01 -0.12 0.07 -0.04 1.89 1.81 1ux5A1 ILE 1425 HG12 0.06 -0.13 0.06 -0.04 1.49 1.44 1ux5A1 ILE 1425 HG13 0.03 0.12 0.02 -0.04 1.21 1.34 1ux5A1 ILE 1425 HG23 0.16 0.04 -0.20 -0.04 0.93 0.89 1ux5A1 ILE 1425 HD13 0.13 0.02 -0.10 -0.04 0.88 0.88 1ux5A1 SER 1426 H 0.02 0.34 -0.28 -0.55 8.46 7.99 1ux5A1 SER 1426 HA -0.07 -0.01 0.26 -0.75 4.49 3.92 1ux5A1 SER 1426 HB2 -0.05 0.02 -0.03 -0.04 3.95 3.85 1ux5A1 SER 1426 HB3 -0.01 0.12 -0.05 -0.04 3.93 3.95 1ux5A1 GLN 1427 H 0.07 0.14 -0.84 -0.55 8.47 7.29 1ux5A1 GLN 1427 HA 0.05 0.05 0.46 -0.75 4.36 4.17 1ux5A1 GLN 1427 HB2 0.03 0.48 0.24 -0.04 2.15 2.86 1ux5A1 GLN 1427 HB3 0.05 0.03 0.25 -0.04 2.02 2.30 1ux5A1 GLN 1427 HG2 0.02 -0.06 -0.07 -0.04 2.40 2.24 1ux5A1 GLN 1427 HG3 0.02 -0.02 0.05 -0.04 2.39 2.39 1ux5A1 GLN 1427 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 1ux5A1 GLN 1427 HE22 0.01 0.00 0.02 -0.04 7.69 7.67 1ux5A1 GLN 1428 H 0.09 0.67 0.15 -0.55 8.47 8.84 1ux5A1 GLN 1428 HA -0.03 -0.02 0.39 -0.75 4.36 3.95 1ux5A1 GLN 1428 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.14 1ux5A1 GLN 1428 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 1ux5A1 GLN 1428 HG2 0.16 0.18 0.07 -0.04 2.40 2.77 1ux5A1 GLN 1428 HG3 0.26 0.07 -0.17 -0.04 2.39 2.51 1ux5A1 GLN 1428 HE21 0.12 -0.02 -0.09 -0.04 6.97 6.93 1ux5A1 GLN 1428 HE22 0.11 -0.05 -0.29 -0.04 7.69 7.42 1ux5A1 PHE 1429 H 0.26 0.24 -1.09 -0.55 8.34 7.20 1ux5A1 PHE 1429 HA 0.00 0.05 0.40 -0.75 4.62 4.32 1ux5A1 PHE 1429 HB2 0.07 0.18 0.03 -0.04 3.15 3.40 1ux5A1 PHE 1429 HB3 0.07 -0.03 -0.07 -0.04 3.06 2.98 1ux5A1 PHE 1429 HD2 0.17 0.09 -0.14 -0.04 7.28 7.36 1ux5A1 PHE 1429 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.33 1ux5A1 PHE 1429 HZ 0.23 0.02 -0.06 -0.04 7.32 7.47 1ux5A1 GLY 1430 H 0.14 0.40 0.03 -0.55 8.43 8.47 1ux5A1 GLY 1430 HA2 0.10 0.05 0.33 -0.51 4.01 3.98 1ux5A1 GLY 1430 HA3 0.07 0.07 0.29 -0.51 4.01 3.92 1ux5A1 ILE 1431 H -0.01 0.30 -0.25 -0.55 8.25 7.73 1ux5A1 ILE 1431 HA -0.01 0.05 0.37 -0.75 4.18 3.83 1ux5A1 ILE 1431 HB -0.09 0.00 0.14 -0.04 1.89 1.90 1ux5A1 ILE 1431 HG12 -0.04 0.01 0.00 -0.04 1.49 1.42 1ux5A1 ILE 1431 HG13 -0.02 0.10 -0.02 -0.04 1.21 1.23 1ux5A1 ILE 1431 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.68 1ux5A1 ILE 1431 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.76 1ux5A1 ASN 1432 H -0.29 0.50 -0.08 -0.55 8.53 8.12 1ux5A1 ASN 1432 HA -0.07 0.02 0.34 -0.75 4.76 4.29 1ux5A1 ASN 1432 HB2 -1.21 0.13 0.08 -0.04 2.88 1.85 1ux5A1 ASN 1432 HB3 -0.42 -0.04 0.11 -0.04 2.79 2.39 1ux5A1 ASN 1432 HD21 -0.08 -0.04 0.03 -0.04 7.03 6.90 1ux5A1 ASN 1432 HD22 -0.11 0.04 0.06 -0.04 7.74 7.68 1ux5A1 LEU 1433 H -0.04 0.28 -0.80 -0.55 8.37 7.27 1ux5A1 LEU 1433 HA 0.08 0.15 0.87 -0.75 4.35 4.70 1ux5A1 LEU 1433 HB2 0.09 0.20 -0.01 -0.04 1.64 1.88 1ux5A1 LEU 1433 HB3 0.19 -0.10 0.09 -0.04 1.64 1.77 1ux5A1 LEU 1433 HG -0.03 -0.02 -0.31 -0.04 1.64 1.23 1ux5A1 LEU 1433 HD13 0.17 -0.00 -0.10 -0.04 0.93 0.96 1ux5A1 LEU 1433 HD23 0.18 0.00 -0.04 -0.04 0.89 0.99 1ux5A1 HIS 1434 H 0.12 0.49 -0.10 -0.55 8.41 8.38 1ux5A1 HIS 1434 HA 0.00 0.06 0.40 -0.75 4.63 4.34 1ux5A1 HIS 1434 HB2 -0.03 -0.07 0.10 -0.04 3.26 3.22 1ux5A1 HIS 1434 HB3 -0.04 0.21 0.25 -0.04 3.20 3.59 1ux5A1 HIS 1434 HD2 -0.06 -0.03 -0.19 -0.04 6.97 6.64 1ux5A1 HIS 1434 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 1ux5A1 MET 1435 H -0.87 0.16 -0.31 -0.55 8.47 6.90 1ux5A1 MET 1435 HA -0.32 0.06 0.35 -0.75 4.52 3.87 1ux5A1 MET 1435 HB2 -0.49 0.00 0.09 -0.04 2.15 1.71 1ux5A1 MET 1435 HB3 -0.58 0.00 0.05 -0.04 2.03 1.47 1ux5A1 MET 1435 HG2 -1.64 0.04 -0.30 -0.04 2.63 0.69 1ux5A1 MET 1435 HG3 -0.64 0.01 -0.08 -0.04 2.56 1.81 1ux5A1 MET 1435 HE3 -0.23 -0.00 -0.02 -0.04 2.10 1.81 1ux5A1 TYR 1436 H -0.09 0.55 -0.76 -0.55 8.29 7.43 1ux5A1 TYR 1436 HA -0.03 0.14 0.84 -0.75 4.56 4.76 1ux5A1 TYR 1436 HB2 -0.02 0.20 0.03 -0.04 3.06 3.23 1ux5A1 TYR 1436 HB3 -0.02 -0.11 0.10 -0.04 2.98 2.91 1ux5A1 TYR 1436 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1ux5A1 TYR 1436 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 1ux5A1 SER 1437 H 0.01 0.67 -0.03 -0.55 8.46 8.56 1ux5A1 SER 1437 HA 0.06 0.03 0.37 -0.75 4.49 4.20 1ux5A1 SER 1437 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1ux5A1 SER 1437 HB3 0.03 -0.05 0.05 -0.04 3.93 3.92 1ux5A1 SER 1438 H 0.03 0.10 -0.37 -0.55 8.46 7.67 1ux5A1 SER 1438 HA 0.02 0.13 0.50 -0.75 4.49 4.39 1ux5A1 SER 1438 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1ux5A1 SER 1438 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1ux5A1 LEU 1439 H 0.07 0.59 -0.42 -0.55 8.37 8.06 1ux5A1 LEU 1439 HA 0.03 0.17 1.05 -0.75 4.35 4.85 1ux5A1 LEU 1439 HB2 0.06 0.10 -0.02 -0.04 1.64 1.74 1ux5A1 LEU 1439 HB3 0.03 -0.13 -0.02 -0.04 1.64 1.47 1ux5A1 LEU 1439 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 1ux5A1 LEU 1439 HD13 0.19 -0.03 -0.09 -0.04 0.93 0.95 1ux5A1 LEU 1439 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1ux5A1 SER 1440 H 0.02 0.10 0.16 -0.55 8.46 8.20 1ux5A1 SER 1440 HA 0.02 0.18 0.52 -0.75 4.49 4.45 1ux5A1 SER 1440 HB2 0.01 -0.02 0.11 -0.04 3.95 4.02 1ux5A1 SER 1440 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 1ux5A1 VAL 1441 H 0.01 0.23 0.17 -0.55 8.24 8.11 1ux5A1 VAL 1441 HA 0.00 0.10 0.28 -0.75 4.13 3.76 1ux5A1 VAL 1441 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1ux5A1 VAL 1441 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 1ux5A1 VAL 1441 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 1ux5A1 ALA 1442 H 0.01 0.01 -0.52 -0.55 8.40 7.35 1ux5A1 ALA 1442 HA 0.01 0.11 0.37 -0.75 4.34 4.07 1ux5A1 ALA 1442 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1ux5A1 ASP 1443 H -0.01 0.11 -0.02 -0.55 8.40 7.94 1ux5A1 ASP 1443 HA -0.03 0.07 0.43 -0.75 4.63 4.34 1ux5A1 ASP 1443 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1ux5A1 ASP 1443 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.68 1ux5A1 LEU 1444 H -0.04 0.56 -0.25 -0.55 8.37 8.09 1ux5A1 LEU 1444 HA -0.22 0.04 0.34 -0.75 4.35 3.76 1ux5A1 LEU 1444 HB2 -0.04 0.07 -0.07 -0.04 1.64 1.56 1ux5A1 LEU 1444 HB3 -0.05 0.02 -0.06 -0.04 1.64 1.51 1ux5A1 LEU 1444 HG -0.16 -0.01 -0.41 -0.04 1.64 1.03 1ux5A1 LEU 1444 HD13 -0.36 -0.00 -0.03 -0.04 0.93 0.50 1ux5A1 LEU 1444 HD23 0.03 0.01 -0.11 -0.04 0.89 0.79 1ux5A1 VAL 1445 H -0.09 0.60 -0.22 -0.55 8.24 7.97 1ux5A1 VAL 1445 HA -0.17 0.02 0.44 -0.75 4.13 3.66 1ux5A1 VAL 1445 HB -0.07 0.33 0.23 -0.04 2.12 2.57 1ux5A1 VAL 1445 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 1ux5A1 VAL 1445 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.78 1ux5A1 LYS 1446 H -0.11 0.63 -0.05 -0.55 8.42 8.34 1ux5A1 LYS 1446 HA -0.17 0.00 0.39 -0.75 4.32 3.79 1ux5A1 LYS 1446 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 1ux5A1 LYS 1446 HB3 -0.07 0.04 0.12 -0.04 1.79 1.84 1ux5A1 LYS 1446 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.35 1ux5A1 LYS 1446 HG3 -0.05 -0.01 0.07 -0.04 1.46 1.42 1ux5A1 LYS 1446 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 1ux5A1 LYS 1446 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 1ux5A1 LYS 1446 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 1ux5A1 LYS 1446 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1ux5A1 LYS 1447 H -0.19 0.24 -0.90 -0.55 8.42 7.02 1ux5A1 LYS 1447 HA -0.14 -0.03 0.43 -0.75 4.32 3.83 1ux5A1 LYS 1447 HB2 -0.21 0.09 0.13 -0.04 1.87 1.84 1ux5A1 LYS 1447 HB3 -0.43 0.40 0.24 -0.04 1.79 1.96 1ux5A1 LYS 1447 HG2 -0.59 -0.01 -0.06 -0.04 1.46 0.75 1ux5A1 LYS 1447 HG3 -0.31 -0.04 -0.23 -0.04 1.46 0.84 1ux5A1 LYS 1447 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.56 1ux5A1 LYS 1447 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 1ux5A1 LYS 1447 HE2 0.39 0.05 -0.09 -0.04 2.99 3.31 1ux5A1 LYS 1447 HE3 0.18 -0.09 -0.09 -0.04 2.99 2.94 1ux5A1 ILE 1448 H -0.39 0.50 0.04 -0.55 8.25 7.84 1ux5A1 ILE 1448 HA -1.42 0.04 0.38 -0.75 4.18 2.42 1ux5A1 ILE 1448 HB -0.25 0.07 0.08 -0.04 1.89 1.75 1ux5A1 ILE 1448 HG12 -0.80 -0.04 -0.03 -0.04 1.49 0.57 1ux5A1 ILE 1448 HG13 -0.44 0.25 0.08 -0.04 1.21 1.05 1ux5A1 ILE 1448 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1ux5A1 ILE 1448 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.65 1ux5A1 LEU 1449 H -0.22 0.46 -0.27 -0.55 8.37 7.80 1ux5A1 LEU 1449 HA -0.06 0.06 0.51 -0.75 4.35 4.10 1ux5A1 LEU 1449 HB2 -0.24 0.04 -0.09 -0.04 1.64 1.31 1ux5A1 LEU 1449 HB3 -0.21 -0.09 -0.40 -0.04 1.64 0.90 1ux5A1 LEU 1449 HG -0.24 0.19 -0.03 -0.04 1.64 1.52 1ux5A1 LEU 1449 HD13 -0.76 -0.02 -0.12 -0.04 0.93 -0.02 1ux5A1 LEU 1449 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1ux5A1 ASN 1450 H -0.12 0.45 -0.19 -0.55 8.53 8.13 1ux5A1 ASN 1450 HA -0.03 0.16 0.51 -0.75 4.76 4.65 1ux5A1 ASN 1450 HB2 -0.05 0.22 0.25 -0.04 2.88 3.26 1ux5A1 ASN 1450 HB3 -0.01 -0.15 0.10 -0.04 2.79 2.69 1ux5A1 ASN 1450 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 1ux5A1 ASN 1450 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.67 1ux5A1 CYS 1451 H -0.02 0.11 -1.03 -0.55 8.50 7.02 1ux5A1 CYS 1451 HA 0.46 0.10 0.17 -0.75 4.58 4.56 1ux5A1 CYS 1451 HB2 0.08 -0.03 0.05 -0.04 2.97 3.03 1ux5A1 CYS 1451 HB3 0.14 -0.06 0.02 -0.04 2.97 3.03 1ux5A1 ASP 1452 H 0.06 0.13 -0.51 -0.55 8.40 7.53 1ux5A1 ASP 1452 HA 0.07 0.02 0.28 -0.75 4.63 4.25 1ux5A1 ASP 1452 HB2 0.11 -0.03 0.01 -0.04 2.71 2.76 1ux5A1 ASP 1452 HB3 0.08 -0.11 0.01 -0.04 2.70 2.65 1ux5A1 ARG 1453 H 0.06 0.14 0.13 -0.55 8.46 8.23 1ux5A1 ARG 1453 HA 0.03 0.14 0.39 -0.75 4.34 4.14 1ux5A1 ARG 1453 HB2 0.03 0.03 0.16 -0.04 1.90 2.08 1ux5A1 ARG 1453 HB3 0.03 -0.04 0.06 -0.04 1.80 1.82 1ux5A1 ARG 1453 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.61 1ux5A1 ARG 1453 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1ux5A1 ARG 1453 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1ux5A1 ARG 1453 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1ux5A1 ASP 1454 H 0.08 0.05 -0.23 -0.55 8.40 7.76 1ux5A1 ASP 1454 HA 0.05 0.09 0.40 -0.75 4.63 4.42 1ux5A1 ASP 1454 HB2 0.07 0.04 -0.03 -0.04 2.71 2.75 1ux5A1 ASP 1454 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 1ux5A1 PHE 1455 H 0.26 0.18 -0.29 -0.55 8.34 7.93 1ux5A1 PHE 1455 HA 0.14 -0.02 0.32 -0.75 4.62 4.30 1ux5A1 PHE 1455 HB2 0.02 -0.11 -0.10 -0.04 3.15 2.92 1ux5A1 PHE 1455 HB3 0.01 0.41 -0.13 -0.04 3.06 3.31 1ux5A1 PHE 1455 HD2 0.02 -0.04 -0.14 -0.04 7.28 7.08 1ux5A1 PHE 1455 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 1ux5A1 PHE 1455 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.17 1ux5A1 LEU 1456 H -0.04 0.47 -0.18 -0.55 8.37 8.07 1ux5A1 LEU 1456 HA -0.56 0.01 0.36 -0.75 4.35 3.41 1ux5A1 LEU 1456 HB2 -0.08 0.06 0.08 -0.04 1.64 1.65 1ux5A1 LEU 1456 HB3 -0.15 -0.05 -0.01 -0.04 1.64 1.39 1ux5A1 LEU 1456 HG -0.08 0.34 0.03 -0.04 1.64 1.89 1ux5A1 LEU 1456 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 1ux5A1 LEU 1456 HD23 -0.27 -0.04 -0.02 -0.04 0.89 0.52 1ux5A1 GLN 1457 H -0.03 0.45 -0.22 -0.55 8.47 8.12 1ux5A1 GLN 1457 HA -0.05 0.05 0.47 -0.75 4.36 4.08 1ux5A1 GLN 1457 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 1ux5A1 GLN 1457 HB3 -0.01 -0.08 0.18 -0.04 2.02 2.07 1ux5A1 GLN 1457 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.35 1ux5A1 GLN 1457 HG3 -0.02 0.05 0.04 -0.04 2.39 2.42 1ux5A1 GLN 1457 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 1ux5A1 GLN 1457 HE22 -0.00 0.00 0.03 -0.04 7.69 7.67 1ux5A1 THR 1458 H -0.06 0.36 -1.00 -0.55 8.28 7.02 1ux5A1 THR 1458 HA -0.00 0.12 0.86 -0.75 4.39 4.62 1ux5A1 THR 1458 HB 0.10 0.13 0.26 -0.04 4.32 4.77 1ux5A1 THR 1458 HG23 0.04 -0.10 0.04 -0.04 1.22 1.16 1ux5A1 PRO 1459 HA -0.04 0.11 0.35 -0.51 4.44 4.36 1ux5A1 PRO 1459 HB2 -0.00 -0.04 0.02 -0.04 2.28 2.22 1ux5A1 PRO 1459 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1ux5A1 PRO 1459 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 1ux5A1 PRO 1459 HG3 -0.03 0.13 0.06 -0.04 2.03 2.14 1ux5A1 PRO 1459 HD2 -0.01 0.00 0.16 -0.04 3.68 3.80 1ux5A1 PRO 1459 HD3 -0.02 0.59 -0.17 -0.04 3.65 4.01 1ux5A1 SER 1460 H 0.02 0.12 -0.33 -0.55 8.46 7.73 1ux5A1 SER 1460 HA 0.04 0.06 0.45 -0.75 4.49 4.29 1ux5A1 SER 1460 HB2 0.04 -0.00 0.06 -0.04 3.95 4.00 1ux5A1 SER 1460 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 1ux5A1 VAL 1461 H 0.08 0.42 -0.03 -0.55 8.24 8.16 1ux5A1 VAL 1461 HA 0.20 0.09 0.60 -0.75 4.13 4.26 1ux5A1 VAL 1461 HB 0.33 -0.04 0.02 -0.04 2.12 2.39 1ux5A1 VAL 1461 HG13 0.20 0.04 0.08 -0.04 0.97 1.25 1ux5A1 VAL 1461 HG23 0.27 0.12 0.10 -0.04 0.95 1.41 1ux5A1 VAL 1462 H 0.03 0.40 -0.06 -0.55 8.24 8.06 1ux5A1 VAL 1462 HA 0.05 0.02 0.26 -0.75 4.13 3.71 1ux5A1 VAL 1462 HB -0.07 0.09 0.01 -0.04 2.12 2.11 1ux5A1 VAL 1462 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1ux5A1 VAL 1462 HG23 -0.37 0.06 -0.02 -0.04 0.95 0.57 1ux5A1 GLU 1463 H 0.06 0.29 -0.52 -0.55 8.60 7.88 1ux5A1 GLU 1463 HA 0.02 0.06 0.40 -0.75 4.29 4.02 1ux5A1 GLU 1463 HB2 0.03 0.12 0.08 -0.04 2.09 2.29 1ux5A1 GLU 1463 HB3 0.08 0.06 0.10 -0.04 1.99 2.20 1ux5A1 GLU 1463 HG2 0.05 -0.07 -0.15 -0.04 2.34 2.13 1ux5A1 GLU 1463 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.30 1ux5A1 PHE 1464 H 0.22 0.47 -0.03 -0.55 8.34 8.45 1ux5A1 PHE 1464 HA 0.01 -0.07 0.40 -0.75 4.62 4.21 1ux5A1 PHE 1464 HB2 -0.00 0.02 0.19 -0.04 3.15 3.31 1ux5A1 PHE 1464 HB3 0.01 0.13 0.25 -0.04 3.06 3.40 1ux5A1 PHE 1464 HD2 -0.07 -0.01 -0.04 -0.04 7.28 7.12 1ux5A1 PHE 1464 HE2 -0.50 -0.05 -0.11 -0.04 7.38 6.68 1ux5A1 PHE 1464 HZ -1.06 -0.04 -0.17 -0.04 7.32 6.00 1ux5A1 LEU 1465 H 0.15 0.79 -0.12 -0.55 8.37 8.64 1ux5A1 LEU 1465 HA -0.15 -0.01 0.32 -0.75 4.35 3.75 1ux5A1 LEU 1465 HB2 0.17 0.10 -0.04 -0.04 1.64 1.83 1ux5A1 LEU 1465 HB3 0.40 -0.05 0.00 -0.04 1.64 1.95 1ux5A1 LEU 1465 HG 0.29 0.10 -0.06 -0.04 1.64 1.93 1ux5A1 LEU 1465 HD13 0.35 -0.01 -0.10 -0.04 0.93 1.13 1ux5A1 LEU 1465 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 1ux5A1 SER 1466 H -0.02 0.37 -0.86 -0.55 8.46 7.41 1ux5A1 SER 1466 HA -0.06 0.09 0.82 -0.75 4.49 4.59 1ux5A1 SER 1466 HB2 -0.03 0.12 0.11 -0.04 3.95 4.10 1ux5A1 SER 1466 HB3 -0.06 -0.15 0.07 -0.04 3.93 3.75 1ux5A1 LYS 1467 H -0.09 0.46 -0.07 -0.55 8.42 8.17 1ux5A1 LYS 1467 HA 0.00 -0.01 0.37 -0.75 4.32 3.94 1ux5A1 LYS 1467 HB2 -0.14 0.12 0.11 -0.04 1.87 1.92 1ux5A1 LYS 1467 HB3 0.01 -0.21 0.02 -0.04 1.79 1.58 1ux5A1 LYS 1467 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 1ux5A1 LYS 1467 HG3 0.04 0.13 0.15 -0.04 1.46 1.73 1ux5A1 LYS 1467 HD2 0.25 0.03 0.03 -0.04 1.69 1.96 1ux5A1 LYS 1467 HD3 0.13 -0.09 0.01 -0.04 1.68 1.68 1ux5A1 LYS 1467 HE2 0.14 -0.01 -0.02 -0.04 2.99 3.06 1ux5A1 LYS 1467 HE3 0.34 0.01 0.01 -0.04 2.99 3.31 1ux5A1 SER 1468 H 0.02 0.11 0.19 -0.55 8.46 8.23 1ux5A1 SER 1468 HA 0.03 0.18 0.49 -0.75 4.49 4.43 1ux5A1 SER 1468 HB2 0.03 -0.11 0.23 -0.04 3.95 4.05 1ux5A1 SER 1468 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1ux5A1 GLU 1469 H 0.04 0.10 0.06 -0.55 8.60 8.25 1ux5A1 GLU 1469 HA 0.06 0.10 0.33 -0.75 4.29 4.02 1ux5A1 GLU 1469 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 1ux5A1 GLU 1469 HB3 0.05 0.00 0.11 -0.04 1.99 2.12 1ux5A1 GLU 1469 HG2 0.05 -0.10 0.07 -0.04 2.34 2.32 1ux5A1 GLU 1469 HG3 0.07 0.05 -0.13 -0.04 2.34 2.29 1ux5A1 ILE 1470 H 0.03 -0.04 -1.01 -0.55 8.25 6.68 1ux5A1 ILE 1470 HA 0.15 0.03 0.51 -0.75 4.18 4.12 1ux5A1 ILE 1470 HB -0.13 0.09 -0.04 -0.04 1.89 1.77 1ux5A1 ILE 1470 HG12 -0.04 -0.17 -0.14 -0.04 1.49 1.10 1ux5A1 ILE 1470 HG13 -0.69 0.11 -0.04 -0.04 1.21 0.55 1ux5A1 ILE 1470 HG23 -0.18 0.02 -0.24 -0.04 0.93 0.49 1ux5A1 ILE 1470 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1ux5A1 ILE 1471 H 0.05 0.57 0.01 -0.55 8.25 8.33 1ux5A1 ILE 1471 HA 0.10 0.02 0.43 -0.75 4.18 3.98 1ux5A1 ILE 1471 HB 0.07 0.09 0.16 -0.04 1.89 2.17 1ux5A1 ILE 1471 HG12 0.54 -0.06 0.04 -0.04 1.49 1.97 1ux5A1 ILE 1471 HG13 0.13 0.07 -0.11 -0.04 1.21 1.26 1ux5A1 ILE 1471 HG23 0.14 -0.06 -0.08 -0.04 0.93 0.89 1ux5A1 ILE 1471 HD13 -0.03 0.01 0.06 -0.04 0.88 0.88 1ux5A1 GLU 1472 H 0.07 0.56 -0.11 -0.55 8.60 8.58 1ux5A1 GLU 1472 HA 0.04 0.01 0.50 -0.75 4.29 4.09 1ux5A1 GLU 1472 HB2 0.06 -0.03 0.02 -0.04 2.09 2.09 1ux5A1 GLU 1472 HB3 0.05 -0.05 -0.09 -0.04 1.99 1.85 1ux5A1 GLU 1472 HG2 0.04 -0.00 -0.02 -0.04 2.34 2.31 1ux5A1 GLU 1472 HG3 0.05 0.15 0.06 -0.04 2.34 2.55 1ux5A1 VAL 1473 H 0.02 0.20 0.22 -0.55 8.24 8.13 1ux5A1 VAL 1473 HA 0.11 0.09 0.78 -0.75 4.13 4.35 1ux5A1 VAL 1473 HB -0.03 -0.01 0.18 -0.04 2.12 2.22 1ux5A1 VAL 1473 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.82 1ux5A1 VAL 1473 HG23 -0.21 0.08 -0.03 -0.04 0.95 0.76 1ux5A1 SER 1474 H 0.09 0.13 0.14 -0.55 8.46 8.27 1ux5A1 SER 1474 HA 0.04 0.13 0.41 -0.75 4.49 4.31 1ux5A1 SER 1474 HB2 0.05 -0.03 0.16 -0.04 3.95 4.08 1ux5A1 SER 1474 HB3 0.06 0.12 0.14 -0.04 3.93 4.21 1ux5A1 VAL 1475 H 0.03 0.15 0.18 -0.55 8.24 8.05 1ux5A1 VAL 1475 HA 0.02 0.18 0.38 -0.75 4.13 3.96 1ux5A1 VAL 1475 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 1ux5A1 VAL 1475 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 1ux5A1 VAL 1475 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 1ux5A1 ASN 1476 H 0.03 0.05 -0.08 -0.55 8.53 7.99 1ux5A1 ASN 1476 HA 0.02 0.13 0.39 -0.75 4.76 4.54 1ux5A1 ASN 1476 HB2 0.05 -0.08 0.09 -0.04 2.88 2.91 1ux5A1 ASN 1476 HB3 0.03 0.07 0.02 -0.04 2.79 2.87 1ux5A1 ASN 1476 HD21 0.03 0.05 0.05 -0.04 7.03 7.12 1ux5A1 ASN 1476 HD22 0.04 -0.03 0.06 -0.04 7.74 7.77 1ux5A1 LEU 1477 H 0.07 0.04 -0.20 -0.55 8.37 7.73 1ux5A1 LEU 1477 HA 0.12 0.03 0.36 -0.75 4.35 4.11 1ux5A1 LEU 1477 HB2 0.13 0.06 0.07 -0.04 1.64 1.86 1ux5A1 LEU 1477 HB3 0.26 0.06 -0.06 -0.04 1.64 1.86 1ux5A1 LEU 1477 HG 0.12 -0.09 0.08 -0.04 1.64 1.70 1ux5A1 LEU 1477 HD13 0.14 -0.03 0.07 -0.04 0.93 1.07 1ux5A1 LEU 1477 HD23 0.26 0.02 0.03 -0.04 0.89 1.16 1ux5A1 ALA 1478 H 0.06 0.52 -0.28 -0.55 8.40 8.15 1ux5A1 ALA 1478 HA 0.04 0.02 0.31 -0.75 4.34 3.96 1ux5A1 ALA 1478 HB3 0.02 0.05 0.04 -0.04 1.41 1.47 1ux5A1 ARG 1479 H 0.02 0.32 -0.53 -0.55 8.46 7.72 1ux5A1 ARG 1479 HA -0.02 0.07 0.55 -0.75 4.34 4.19 1ux5A1 ARG 1479 HB2 -0.02 0.20 0.29 -0.04 1.90 2.33 1ux5A1 ARG 1479 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 1ux5A1 ARG 1479 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1ux5A1 ARG 1479 HG3 0.00 0.16 0.02 -0.04 1.67 1.81 1ux5A1 ARG 1479 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1ux5A1 ARG 1479 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1ux5A1 ASN 1480 H -0.10 0.54 0.17 -0.55 8.53 8.60 1ux5A1 ASN 1480 HA -0.32 0.01 0.38 -0.75 4.76 4.08 1ux5A1 ASN 1480 HB2 -0.61 0.04 0.13 -0.04 2.88 2.40 1ux5A1 ASN 1480 HB3 -1.93 -0.04 0.01 -0.04 2.79 0.79 1ux5A1 ASN 1480 HD21 0.06 -0.05 -0.07 -0.04 7.03 6.93 1ux5A1 ASN 1480 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.74 1ux5A1 TYR 1481 H 0.04 0.64 -0.26 -0.55 8.29 8.15 1ux5A1 TYR 1481 HA 0.09 0.03 0.51 -0.75 4.56 4.45 1ux5A1 TYR 1481 HB2 -0.03 0.10 -0.06 -0.04 3.06 3.04 1ux5A1 TYR 1481 HB3 0.04 -0.04 -0.04 -0.04 2.98 2.90 1ux5A1 TYR 1481 HD2 -0.02 0.28 -0.03 -0.04 7.15 7.34 1ux5A1 TYR 1481 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 1ux5A1 ALA 1482 H 0.01 0.20 -0.59 -0.55 8.40 7.48 1ux5A1 ALA 1482 HA 0.03 -0.03 0.35 -0.75 4.34 3.93 1ux5A1 ALA 1482 HB3 -0.03 0.04 0.20 -0.04 1.41 1.57 1ux5A1 PRO 1483 HA -0.19 0.04 0.38 -0.51 4.44 4.17 1ux5A1 PRO 1483 HB2 -1.21 -0.04 0.02 -0.04 2.28 1.01 1ux5A1 PRO 1483 HB3 -0.43 -0.01 0.05 -0.04 2.02 1.58 1ux5A1 PRO 1483 HG2 -0.25 0.01 0.05 -0.04 2.03 1.81 1ux5A1 PRO 1483 HG3 -0.18 -0.03 0.05 -0.04 2.03 1.82 1ux5A1 PRO 1483 HD2 -0.13 0.23 -0.39 -0.04 3.68 3.35 1ux5A1 PRO 1483 HD3 -0.11 0.31 0.08 -0.04 3.65 3.89 1ux5A1 TYR 1484 H -0.14 0.18 -0.27 -0.55 8.29 7.52 1ux5A1 TYR 1484 HA 0.01 0.16 0.41 -0.75 4.56 4.38 1ux5A1 TYR 1484 HB2 0.08 -0.02 -0.08 -0.04 3.06 2.99 1ux5A1 TYR 1484 HB3 0.05 -0.12 -0.21 -0.04 2.98 2.66 1ux5A1 TYR 1484 HD2 0.02 0.16 -0.02 -0.04 7.15 7.26 1ux5A1 TYR 1484 HE2 -0.03 0.09 0.04 -0.04 6.85 6.92 1ux5A1 SER 1485 H 0.06 0.35 -0.52 -0.55 8.46 7.80 1ux5A1 SER 1485 HA 0.09 -0.10 0.41 -0.75 4.49 4.15 1ux5A1 SER 1485 HB2 0.07 -0.06 -0.05 -0.04 3.95 3.87 1ux5A1 SER 1485 HB3 0.02 0.25 0.10 -0.04 3.93 4.26 1ux5A1 THR 1486 H 0.03 0.12 0.22 -0.55 8.28 8.11 1ux5A1 THR 1486 HA -0.18 0.24 0.79 -0.75 4.39 4.48 1ux5A1 THR 1486 HB -0.12 -0.05 0.04 -0.04 4.32 4.15 1ux5A1 THR 1486 HG23 -1.06 -0.03 0.08 -0.04 1.22 0.16 1ux5A1 ASP 1487 H -0.36 0.05 0.17 -0.55 8.40 7.72 1ux5A1 ASP 1487 HA 0.01 0.32 1.11 -0.75 4.63 5.31 1ux5A1 ASP 1487 HB2 -0.07 0.04 0.02 -0.04 2.71 2.66 1ux5A1 ASP 1487 HB3 -0.11 -0.04 0.15 -0.04 2.70 2.67 1ux5A1 TRP 1488 H -0.37 0.04 0.13 -0.55 7.97 7.22 1ux5A1 TRP 1488 HA -0.04 -0.08 0.38 -0.75 4.62 4.12 1ux5A1 TRP 1488 HB2 0.06 0.44 0.08 -0.04 3.23 3.77 1ux5A1 TRP 1488 HB3 0.00 0.09 -0.03 -0.04 3.23 3.25 1ux5A1 TRP 1488 HD1 0.05 0.28 -0.27 -0.04 7.22 7.23 1ux5A1 TRP 1488 HE1 0.04 0.02 -0.05 -0.04 10.20 10.17 1ux5A1 TRP 1488 HE3 -0.17 0.08 0.07 -0.04 7.59 7.54 1ux5A1 TRP 1488 HZ2 0.00 0.01 0.02 -0.04 7.44 7.43 1ux5A1 TRP 1488 HZ3 -0.16 -0.05 -0.07 -0.04 7.13 6.82 1ux5A1 TRP 1488 HH2 -0.08 -0.03 0.09 -0.04 7.19 7.12 1ux5A1 GLU 1489 H 0.13 0.15 -0.68 -0.55 8.60 7.65 1ux5A1 GLU 1489 HA 0.10 0.19 0.54 -0.75 4.29 4.37 1ux5A1 GLU 1489 HB2 0.05 -0.08 0.12 -0.04 2.09 2.14 1ux5A1 GLU 1489 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1ux5A1 GLU 1489 HG2 0.07 -0.01 0.12 -0.04 2.34 2.47 1ux5A1 GLU 1489 HG3 0.13 0.16 0.10 -0.04 2.34 2.70 1ux5A1 GLY 1490 H 0.04 0.88 0.34 -0.55 8.43 9.14 1ux5A1 GLY 1490 HA2 0.01 -0.08 0.37 -0.51 4.01 3.80 1ux5A1 GLY 1490 HA3 0.01 0.09 0.75 -0.51 4.01 4.35 1ux5A1 VAL 1491 H 0.08 0.18 -0.72 -0.55 8.24 7.23 1ux5A1 VAL 1491 HA 0.05 -0.03 0.34 -0.75 4.13 3.74 1ux5A1 VAL 1491 HB 0.35 0.18 0.17 -0.04 2.12 2.77 1ux5A1 VAL 1491 HG13 0.17 -0.12 -0.12 -0.04 0.97 0.85 1ux5A1 VAL 1491 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 1ux5A1 ARG 1492 H 0.06 0.11 0.16 -0.55 8.46 8.24 1ux5A1 ARG 1492 HA 0.07 0.27 0.82 -0.75 4.34 4.73 1ux5A1 ARG 1492 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 1ux5A1 ARG 1492 HB3 0.03 -0.04 0.21 -0.04 1.80 1.96 1ux5A1 ARG 1492 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1ux5A1 ARG 1492 HG3 0.03 0.30 0.06 -0.04 1.67 2.01 1ux5A1 ARG 1492 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 1ux5A1 ARG 1492 HD3 0.01 -0.05 0.04 -0.04 3.22 3.18 1ux5A1 ASN 1493 H 0.14 0.16 -0.31 -0.55 8.53 7.98 1ux5A1 ASN 1493 HA 0.10 0.05 0.29 -0.75 4.76 4.44 1ux5A1 ASN 1493 HB2 0.07 -0.14 0.01 -0.04 2.88 2.78 1ux5A1 ASN 1493 HB3 0.06 0.36 0.35 -0.04 2.79 3.52 1ux5A1 ASN 1493 HD21 0.04 0.10 -0.30 -0.04 7.03 6.83 1ux5A1 ASN 1493 HD22 0.05 -0.08 -0.29 -0.04 7.74 7.37 1ux5A1 LEU 1494 H 0.12 0.21 0.09 -0.55 8.37 8.24 1ux5A1 LEU 1494 HA 0.44 0.08 0.43 -0.75 4.35 4.55 1ux5A1 LEU 1494 HB2 0.13 0.03 0.14 -0.04 1.64 1.89 1ux5A1 LEU 1494 HB3 0.12 -0.00 0.09 -0.04 1.64 1.81 1ux5A1 LEU 1494 HG 0.14 0.02 -0.01 -0.04 1.64 1.75 1ux5A1 LEU 1494 HD13 0.26 0.00 -0.03 -0.04 0.93 1.12 1ux5A1 LEU 1494 HD23 0.20 0.01 0.03 -0.04 0.89 1.09 1ux5A1 GLU 1495 H 0.09 0.11 -0.18 -0.55 8.60 8.07 1ux5A1 GLU 1495 HA 0.06 0.12 0.52 -0.75 4.29 4.24 1ux5A1 GLU 1495 HB2 0.04 0.05 0.17 -0.04 2.09 2.30 1ux5A1 GLU 1495 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 1ux5A1 GLU 1495 HG2 0.06 -0.09 -0.02 -0.04 2.34 2.24 1ux5A1 GLU 1495 HG3 0.04 0.07 -0.06 -0.04 2.34 2.35 1ux5A1 ASP 1496 H 0.07 0.15 -0.47 -0.55 8.40 7.59 1ux5A1 ASP 1496 HA 0.01 0.12 0.49 -0.75 4.63 4.50 1ux5A1 ASP 1496 HB2 0.03 0.02 -0.32 -0.04 2.71 2.40 1ux5A1 ASP 1496 HB3 0.05 0.01 -0.13 -0.04 2.70 2.58 1ux5A1 ALA 1497 H 0.00 0.09 0.16 -0.55 8.40 8.11 1ux5A1 ALA 1497 HA -0.14 0.07 0.57 -0.75 4.34 4.08 1ux5A1 ALA 1497 HB3 -0.43 -0.03 0.23 -0.04 1.41 1.14 1ux5A1 LYS 1498 H -0.13 0.07 0.09 -0.55 8.42 7.89 1ux5A1 LYS 1498 HA -0.06 -0.03 0.29 -0.75 4.32 3.76 1ux5A1 LYS 1498 HB2 -0.06 0.37 0.21 -0.04 1.87 2.35 1ux5A1 LYS 1498 HB3 -0.04 -0.07 0.10 -0.04 1.79 1.74 1ux5A1 LYS 1498 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.20 1ux5A1 LYS 1498 HG3 -0.03 -0.14 -0.83 -0.04 1.46 0.41 1ux5A1 LYS 1498 HD2 -0.03 0.12 -0.13 -0.04 1.69 1.61 1ux5A1 LYS 1498 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 1ux5A1 LYS 1498 HE2 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1ux5A1 LYS 1498 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.84 1ux5A1 PRO 1499 HA -0.09 0.15 0.75 -0.51 4.44 4.75 1ux5A1 PRO 1499 HB2 -0.13 0.09 0.07 -0.04 2.28 2.27 1ux5A1 PRO 1499 HB3 -0.12 0.04 0.06 -0.04 2.02 1.96 1ux5A1 PRO 1499 HG2 -0.31 -0.01 0.20 -0.04 2.03 1.86 1ux5A1 PRO 1499 HG3 -0.24 -0.03 0.09 -0.04 2.03 1.81 1ux5A1 PRO 1499 HD2 -0.32 -0.16 -0.22 -0.04 3.68 2.94 1ux5A1 PRO 1499 HD3 -0.18 0.48 -0.44 -0.04 3.65 3.48 1ux5A1 PRO 1500 HA -0.03 0.11 0.62 -0.51 4.44 4.63 1ux5A1 PRO 1500 HB2 0.00 0.19 0.15 -0.04 2.28 2.58 1ux5A1 PRO 1500 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1ux5A1 PRO 1500 HG2 -0.03 -0.14 0.21 -0.04 2.03 2.03 1ux5A1 PRO 1500 HG3 -0.02 0.02 0.14 -0.04 2.03 2.12 1ux5A1 PRO 1500 HD2 -0.05 0.01 0.37 -0.04 3.68 3.97 1ux5A1 PRO 1500 HD3 -0.05 0.64 0.38 -0.04 3.65 4.58 1ux5A1 GLU 1501 H -0.04 0.07 0.10 -0.55 8.60 8.18 1ux5A1 GLU 1501 HA -0.05 -0.10 0.37 -0.75 4.29 3.75 1ux5A1 GLU 1501 HB2 -0.04 0.44 0.22 -0.04 2.09 2.67 1ux5A1 GLU 1501 HB3 -0.07 -0.01 0.20 -0.04 1.99 2.07 1ux5A1 GLU 1501 HG2 -0.07 -0.08 -0.57 -0.04 2.34 1.59 1ux5A1 GLU 1501 HG3 -0.06 0.10 -0.10 -0.04 2.34 2.25 1ux5A1 LYS 1502 H -0.00 0.34 -0.83 -0.55 8.42 7.38 1ux5A1 LYS 1502 HA -0.02 -0.03 0.23 -0.75 4.32 3.75 1ux5A1 LYS 1502 HB2 -0.18 0.37 -0.23 -0.04 1.87 1.80 1ux5A1 LYS 1502 HB3 -0.12 -0.01 -0.25 -0.04 1.79 1.37 1ux5A1 LYS 1502 HG2 0.01 -0.22 0.13 -0.04 1.46 1.34 1ux5A1 LYS 1502 HG3 -0.07 0.01 0.11 -0.04 1.46 1.46 1ux5A1 LYS 1502 HD2 -0.35 0.06 -0.01 -0.04 1.69 1.35 1ux5A1 LYS 1502 HD3 -0.88 -0.00 -0.05 -0.04 1.68 0.71 1ux5A1 LYS 1502 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1ux5A1 LYS 1502 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 1ux5A1 ASP 1503 H 0.18 0.17 0.10 -0.55 8.40 8.30 1ux5A1 ASP 1503 HA 0.10 0.31 1.11 -0.75 4.63 5.40 1ux5A1 ASP 1503 HB2 0.06 0.05 -0.08 -0.04 2.71 2.70 1ux5A1 ASP 1503 HB3 0.10 -0.01 0.07 -0.04 2.70 2.81 1ux5A1 PRO 1504 HA -0.02 0.17 0.63 -0.51 4.44 4.71 1ux5A1 PRO 1504 HB2 0.05 -0.00 0.03 -0.04 2.28 2.31 1ux5A1 PRO 1504 HB3 0.09 0.20 0.10 -0.04 2.02 2.37 1ux5A1 PRO 1504 HG2 0.05 -0.13 0.18 -0.04 2.03 2.09 1ux5A1 PRO 1504 HG3 0.07 0.10 0.11 -0.04 2.03 2.27 1ux5A1 PRO 1504 HD2 0.07 0.05 0.31 -0.04 3.68 4.06 1ux5A1 PRO 1504 HD3 0.09 0.36 0.20 -0.04 3.65 4.25 1ux5A1 ASN 1505 H 0.03 0.17 0.09 -0.55 8.53 8.28 1ux5A1 ASN 1505 HA 0.00 0.09 0.36 -0.75 4.76 4.46 1ux5A1 ASN 1505 HB2 0.02 -0.00 0.02 -0.04 2.88 2.88 1ux5A1 ASN 1505 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1ux5A1 ASN 1505 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1ux5A1 ASN 1505 HD22 0.01 0.01 0.05 -0.04 7.74 7.78 1ux5A1 ASP 1506 H 0.01 0.06 -0.73 -0.55 8.40 7.19 1ux5A1 ASP 1506 HA -0.01 0.04 0.41 -0.75 4.63 4.31 1ux5A1 ASP 1506 HB2 0.03 0.15 -0.05 -0.04 2.71 2.81 1ux5A1 ASP 1506 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1ux5A1 LEU 1507 H -0.08 0.74 -0.31 -0.55 8.37 8.18 1ux5A1 LEU 1507 HA -0.16 0.17 0.74 -0.75 4.35 4.36 1ux5A1 LEU 1507 HB2 -0.10 0.25 0.15 -0.04 1.64 1.91 1ux5A1 LEU 1507 HB3 -0.07 -0.12 -0.06 -0.04 1.64 1.35 1ux5A1 LEU 1507 HG -0.23 -0.03 -0.06 -0.04 1.64 1.28 1ux5A1 LEU 1507 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1ux5A1 LEU 1507 HD23 -0.86 -0.06 0.04 -0.04 0.89 -0.03 1ux5A1 GLN 1508 H -0.11 0.42 0.17 -0.55 8.47 8.40 1ux5A1 GLN 1508 HA -0.05 0.15 0.41 -0.75 4.36 4.12 1ux5A1 GLN 1508 HB2 -0.09 -0.08 0.05 -0.04 2.15 2.00 1ux5A1 GLN 1508 HB3 -0.06 -0.11 0.04 -0.04 2.02 1.85 1ux5A1 GLN 1508 HG2 -0.05 0.17 -0.12 -0.04 2.40 2.35 1ux5A1 GLN 1508 HG3 -0.09 0.01 -0.35 -0.04 2.39 1.92 1ux5A1 GLN 1508 HE21 -0.08 -0.03 -0.16 -0.04 6.97 6.66 1ux5A1 GLN 1508 HE22 -0.09 0.46 -0.45 -0.04 7.69 7.57 1ux5A1 ARG 1509 H -0.02 0.27 0.20 -0.55 8.46 8.36 1ux5A1 ARG 1509 HA -0.01 0.08 0.38 -0.75 4.34 4.04 1ux5A1 ARG 1509 HB2 0.00 0.08 0.20 -0.04 1.90 2.15 1ux5A1 ARG 1509 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 1ux5A1 ARG 1509 HG2 0.04 -0.01 -0.13 -0.04 1.67 1.52 1ux5A1 ARG 1509 HG3 0.02 -0.07 0.08 -0.04 1.67 1.65 1ux5A1 ARG 1509 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 1ux5A1 ARG 1509 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1ux5A1 ALA 1510 H -0.05 0.16 -0.13 -0.55 8.40 7.83 1ux5A1 ALA 1510 HA -0.14 0.09 0.35 -0.75 4.34 3.89 1ux5A1 ALA 1510 HB3 -0.19 0.02 0.08 -0.04 1.41 1.28 1ux5A1 ASP 1511 H -0.09 0.17 -0.30 -0.55 8.40 7.64 1ux5A1 ASP 1511 HA -0.00 0.01 0.46 -0.75 4.63 4.35 1ux5A1 ASP 1511 HB2 0.01 0.19 0.09 -0.04 2.71 2.95 1ux5A1 ASP 1511 HB3 0.31 0.02 0.04 -0.04 2.70 3.02 1ux5A1 GLN 1512 H -0.02 0.59 -0.19 -0.55 8.47 8.30 1ux5A1 GLN 1512 HA 0.03 0.04 0.35 -0.75 4.36 4.03 1ux5A1 GLN 1512 HB2 0.00 0.09 0.08 -0.04 2.15 2.28 1ux5A1 GLN 1512 HB3 0.01 -0.10 -0.04 -0.04 2.02 1.85 1ux5A1 GLN 1512 HG2 -0.01 0.02 -0.09 -0.04 2.40 2.27 1ux5A1 GLN 1512 HG3 -0.02 0.27 -0.45 -0.04 2.39 2.15 1ux5A1 GLN 1512 HE21 -0.00 -0.14 0.03 -0.04 6.97 6.81 1ux5A1 GLN 1512 HE22 -0.02 0.27 -0.09 -0.04 7.69 7.82 1ux5A1 ILE 1513 H -0.02 0.42 -0.36 -0.55 8.25 7.73 1ux5A1 ILE 1513 HA -0.00 0.04 0.45 -0.75 4.18 3.92 1ux5A1 ILE 1513 HB 0.07 0.13 0.14 -0.04 1.89 2.19 1ux5A1 ILE 1513 HG12 0.14 0.01 -0.07 -0.04 1.49 1.53 1ux5A1 ILE 1513 HG13 0.04 -0.03 -0.04 -0.04 1.21 1.14 1ux5A1 ILE 1513 HG23 0.32 -0.00 -0.22 -0.04 0.93 0.99 1ux5A1 ILE 1513 HD13 0.03 0.03 -0.07 -0.04 0.88 0.83 1ux5A1 TYR 1514 H -0.07 0.51 0.04 -0.55 8.29 8.22 1ux5A1 TYR 1514 HA -0.08 -0.01 0.32 -0.75 4.56 4.03 1ux5A1 TYR 1514 HB2 -0.41 0.07 0.13 -0.04 3.06 2.80 1ux5A1 TYR 1514 HB3 -0.28 0.05 0.08 -0.04 2.98 2.79 1ux5A1 TYR 1514 HD2 -0.32 -0.02 -0.07 -0.04 7.15 6.69 1ux5A1 TYR 1514 HE2 -0.12 0.12 -0.02 -0.04 6.85 6.79 1ux5A1 LEU 1515 H -0.00 0.57 -0.47 -0.55 8.37 7.91 1ux5A1 LEU 1515 HA -0.22 -0.05 0.30 -0.75 4.35 3.63 1ux5A1 LEU 1515 HB2 0.15 0.08 0.06 -0.04 1.64 1.89 1ux5A1 LEU 1515 HB3 0.05 0.07 0.13 -0.04 1.64 1.85 1ux5A1 LEU 1515 HG 0.08 -0.05 -0.22 -0.04 1.64 1.40 1ux5A1 LEU 1515 HD13 0.28 0.00 -0.12 -0.04 0.93 1.06 1ux5A1 LEU 1515 HD23 0.13 0.05 -0.07 -0.04 0.89 0.96 1ux5A1 GLN 1516 H -0.02 0.51 0.04 -0.55 8.47 8.46 1ux5A1 GLN 1516 HA 0.08 -0.01 0.35 -0.75 4.36 4.02 1ux5A1 GLN 1516 HB2 -0.05 0.11 0.22 -0.04 2.15 2.38 1ux5A1 GLN 1516 HB3 -0.07 -0.08 -0.01 -0.04 2.02 1.83 1ux5A1 GLN 1516 HG2 0.07 0.05 0.12 -0.04 2.40 2.60 1ux5A1 GLN 1516 HG3 0.03 -0.08 0.01 -0.04 2.39 2.31 1ux5A1 GLN 1516 HE21 0.30 -0.03 0.01 -0.04 6.97 7.22 1ux5A1 GLN 1516 HE22 0.14 -0.04 -0.00 -0.04 7.69 7.74 1ux5A1 LEU 1517 H -0.30 0.42 -0.64 -0.55 8.37 7.31 1ux5A1 LEU 1517 HA -0.52 0.19 1.02 -0.75 4.35 4.28 1ux5A1 LEU 1517 HB2 -0.71 -0.05 0.07 -0.04 1.64 0.91 1ux5A1 LEU 1517 HB3 -1.89 -0.01 -0.05 -0.04 1.64 -0.35 1ux5A1 LEU 1517 HG -0.30 -0.02 -0.22 -0.04 1.64 1.07 1ux5A1 LEU 1517 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1ux5A1 LEU 1517 HD23 -0.33 0.04 -0.14 -0.04 0.89 0.42 1ux5A1 MET 1518 H -0.78 0.16 0.15 -0.55 8.47 7.45 1ux5A1 MET 1518 HA -0.89 -0.03 0.37 -0.75 4.52 3.22 1ux5A1 MET 1518 HB2 -1.11 0.05 0.16 -0.04 2.15 1.21 1ux5A1 MET 1518 HB3 -0.79 0.06 0.06 -0.04 2.03 1.32 1ux5A1 MET 1518 HG2 -0.19 0.13 -0.08 -0.04 2.63 2.45 1ux5A1 MET 1518 HG3 -0.39 -0.02 0.02 -0.04 2.56 2.13 1ux5A1 MET 1518 HE3 0.20 -0.02 -0.07 -0.04 2.10 2.17 1ux5A1 VAL 1519 H -0.45 0.38 -0.27 -0.55 8.24 7.35 1ux5A1 VAL 1519 HA -0.24 0.14 0.94 -0.75 4.13 4.22 1ux5A1 VAL 1519 HB -0.23 0.08 0.18 -0.04 2.12 2.11 1ux5A1 VAL 1519 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.72 1ux5A1 VAL 1519 HG23 -0.58 -0.02 -0.20 -0.04 0.95 0.12 1ux5A1 ASN 1520 H -0.10 0.55 0.10 -0.55 8.53 8.53 1ux5A1 ASN 1520 HA 0.10 0.12 0.46 -0.75 4.76 4.69 1ux5A1 ASN 1520 HB2 0.13 0.20 -0.00 -0.04 2.88 3.17 1ux5A1 ASN 1520 HB3 0.46 -0.03 0.03 -0.04 2.79 3.21 1ux5A1 ASN 1520 HD21 0.18 0.04 -0.01 -0.04 7.03 7.21 1ux5A1 ASN 1520 HD22 0.53 -0.02 -0.00 -0.04 7.74 8.21 1ux5A1 LEU 1521 H -0.13 0.34 -0.46 -0.55 8.37 7.57 1ux5A1 LEU 1521 HA 0.18 0.26 0.94 -0.75 4.35 4.97 1ux5A1 LEU 1521 HB2 -0.22 0.16 0.02 -0.04 1.64 1.56 1ux5A1 LEU 1521 HB3 -0.33 -0.13 0.09 -0.04 1.64 1.22 1ux5A1 LEU 1521 HG -0.02 0.03 -0.25 -0.04 1.64 1.36 1ux5A1 LEU 1521 HD13 -0.19 -0.06 0.08 -0.04 0.93 0.71 1ux5A1 LEU 1521 HD23 0.22 0.01 -0.02 -0.04 0.89 1.05 1ux5A1 GLU 1522 H -0.06 0.42 -0.30 -0.55 8.60 8.11 1ux5A1 GLU 1522 HA 0.01 -0.02 0.43 -0.75 4.29 3.95 1ux5A1 GLU 1522 HB2 -0.08 0.26 0.33 -0.04 2.09 2.56 1ux5A1 GLU 1522 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 1ux5A1 GLU 1522 HG2 0.03 -0.06 -0.12 -0.04 2.34 2.14 1ux5A1 GLU 1522 HG3 -0.00 -0.02 0.19 -0.04 2.34 2.47 1ux5A1 SER 1523 H 0.14 0.19 -0.57 -0.55 8.46 7.67 1ux5A1 SER 1523 HA 0.13 0.00 0.39 -0.75 4.49 4.25 1ux5A1 SER 1523 HB2 0.17 -0.05 0.13 -0.04 3.95 4.16 1ux5A1 SER 1523 HB3 0.15 0.01 0.08 -0.04 3.93 4.14 1ux5A1 TYR 1524 H 0.12 0.61 -0.27 -0.55 8.29 8.20 1ux5A1 TYR 1524 HA 0.09 -0.04 0.46 -0.75 4.56 4.31 1ux5A1 TYR 1524 HB2 0.16 -0.07 0.14 -0.04 3.06 3.25 1ux5A1 TYR 1524 HB3 0.18 0.15 -0.31 -0.04 2.98 2.95 1ux5A1 TYR 1524 HD2 0.07 -0.08 -0.08 -0.04 7.15 7.02 1ux5A1 TYR 1524 HE2 -0.15 0.01 0.02 -0.04 6.85 6.69 1ux5A1 TRP 1525 H 0.07 0.25 0.04 -0.55 7.97 7.78 1ux5A1 TRP 1525 HA -0.46 0.07 0.34 -0.75 4.62 3.81 1ux5A1 TRP 1525 HB2 -0.26 0.08 -0.17 -0.04 3.23 2.85 1ux5A1 TRP 1525 HB3 -0.16 -0.03 0.12 -0.04 3.23 3.12 1ux5A1 TRP 1525 HD1 -0.13 0.00 -0.01 -0.04 7.22 7.04 1ux5A1 TRP 1525 HE1 -0.13 0.34 0.05 -0.04 10.20 10.42 1ux5A1 TRP 1525 HE3 -0.42 0.03 -0.07 -0.04 7.59 7.08 1ux5A1 TRP 1525 HZ2 -0.08 -0.00 -0.06 -0.04 7.44 7.25 1ux5A1 TRP 1525 HZ3 -0.22 -0.01 -0.08 -0.04 7.13 6.79 1ux5A1 TRP 1525 HH2 -0.13 -0.00 -0.12 -0.04 7.19 6.90 1ux5A1 GLY 1526 H 0.07 0.21 -0.01 -0.55 8.43 8.15 1ux5A1 GLY 1526 HA2 -0.19 0.10 0.38 -0.51 4.01 3.78 1ux5A1 GLY 1526 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 1ux5A1 SER 1527 H -0.01 0.13 -0.25 -0.55 8.46 7.78 1ux5A1 SER 1527 HA -0.05 -0.02 0.28 -0.75 4.49 3.95 1ux5A1 SER 1527 HB2 0.05 -0.02 -0.08 -0.04 3.95 3.86 1ux5A1 SER 1527 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 1ux5A1 ARG 1528 H -0.17 0.51 -0.40 -0.55 8.46 7.85 1ux5A1 ARG 1528 HA -0.14 -0.04 0.42 -0.75 4.34 3.82 1ux5A1 ARG 1528 HB2 -0.15 0.02 0.10 -0.04 1.90 1.82 1ux5A1 ARG 1528 HB3 -0.63 0.26 0.26 -0.04 1.80 1.64 1ux5A1 ARG 1528 HG2 -0.57 0.01 -0.28 -0.04 1.67 0.79 1ux5A1 ARG 1528 HG3 -0.25 -0.12 0.03 -0.04 1.67 1.29 1ux5A1 ARG 1528 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.06 1ux5A1 ARG 1528 HD3 -0.51 0.02 -0.04 -0.04 3.22 2.64 1ux5A1 MET 1529 H -0.59 0.62 0.05 -0.55 8.47 8.01 1ux5A1 MET 1529 HA -0.37 -0.00 0.44 -0.75 4.52 3.83 1ux5A1 MET 1529 HB2 -0.42 0.06 0.21 -0.04 2.15 1.96 1ux5A1 MET 1529 HB3 -0.28 -0.03 -0.03 -0.04 2.03 1.66 1ux5A1 MET 1529 HG2 -1.62 0.03 -0.03 -0.04 2.63 0.96 1ux5A1 MET 1529 HG3 -0.61 0.19 -0.15 -0.04 2.56 1.95 1ux5A1 MET 1529 HE3 -0.75 -0.01 -0.13 -0.04 2.10 1.17 1ux5A1 ARG 1530 H -0.19 0.75 0.07 -0.55 8.46 8.54 1ux5A1 ARG 1530 HA -0.09 -0.03 0.29 -0.75 4.34 3.75 1ux5A1 ARG 1530 HB2 -0.09 0.07 0.04 -0.04 1.90 1.88 1ux5A1 ARG 1530 HB3 -0.07 -0.03 -0.08 -0.04 1.80 1.58 1ux5A1 ARG 1530 HG2 -0.06 -0.03 0.00 -0.04 1.67 1.55 1ux5A1 ARG 1530 HG3 -0.08 0.04 -0.03 -0.04 1.67 1.56 1ux5A1 ARG 1530 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 1ux5A1 ARG 1530 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1ux5A1 ALA 1531 H -0.13 0.50 -0.57 -0.55 8.40 7.66 1ux5A1 ALA 1531 HA -0.08 -0.06 0.38 -0.75 4.34 3.84 1ux5A1 ALA 1531 HB3 -0.08 0.06 0.12 -0.04 1.41 1.47 1ux5A1 LEU 1532 H -0.15 0.60 0.12 -0.55 8.37 8.39 1ux5A1 LEU 1532 HA -0.08 -0.03 0.46 -0.75 4.35 3.94 1ux5A1 LEU 1532 HB2 -0.16 0.07 0.18 -0.04 1.64 1.68 1ux5A1 LEU 1532 HB3 -0.15 -0.04 0.02 -0.04 1.64 1.43 1ux5A1 LEU 1532 HG -0.13 0.10 0.13 -0.04 1.64 1.70 1ux5A1 LEU 1532 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1ux5A1 LEU 1532 HD23 -0.06 -0.02 0.04 -0.04 0.89 0.80 1ux5A1 THR 1533 H -0.12 0.91 -0.08 -0.55 8.28 8.45 1ux5A1 THR 1533 HA -0.07 0.02 0.24 -0.75 4.39 3.81 1ux5A1 THR 1533 HB -0.04 -0.08 -0.07 -0.04 4.32 4.10 1ux5A1 THR 1533 HG23 -0.09 0.04 -0.16 -0.04 1.22 0.97 1ux5A1 VAL 1534 H -0.06 0.51 -0.40 -0.55 8.24 7.75 1ux5A1 VAL 1534 HA 0.01 -0.04 0.48 -0.75 4.13 3.82 1ux5A1 VAL 1534 HB -0.07 0.28 0.21 -0.04 2.12 2.50 1ux5A1 VAL 1534 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.62 1ux5A1 VAL 1534 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1ux5A1 VAL 1535 H -0.02 0.54 0.06 -0.55 8.24 8.28 1ux5A1 VAL 1535 HA 0.12 -0.04 0.39 -0.75 4.13 3.84 1ux5A1 VAL 1535 HB -0.01 0.07 -0.01 -0.04 2.12 2.13 1ux5A1 VAL 1535 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.92 1ux5A1 VAL 1535 HG23 -0.05 0.01 0.13 -0.04 0.95 1.01 1ux5A1 THR 1536 H -0.00 0.53 -0.46 -0.55 8.28 7.80 1ux5A1 THR 1536 HA -0.02 0.12 0.70 -0.75 4.39 4.44 1ux5A1 THR 1536 HB -0.07 -0.01 0.15 -0.04 4.32 4.35 1ux5A1 THR 1536 HG23 -0.11 0.04 -0.04 -0.04 1.22 1.07 1ux5A1 SER 1537 H 0.09 0.37 -0.29 -0.55 8.46 8.09 1ux5A1 SER 1537 HA -0.01 0.14 0.98 -0.75 4.49 4.85 1ux5A1 SER 1537 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1ux5A1 SER 1537 HB3 0.06 -0.15 0.04 -0.04 3.93 3.83 1ux5A1 TYR 1538 H 0.24 0.66 0.26 -0.55 8.29 8.90 1ux5A1 TYR 1538 HA 0.46 -0.02 0.36 -0.75 4.56 4.60 1ux5A1 TYR 1538 HB2 0.06 -0.03 0.10 -0.04 3.06 3.15 1ux5A1 TYR 1538 HB3 -0.03 0.21 0.18 -0.04 2.98 3.31 1ux5A1 TYR 1538 HD2 0.06 0.09 -0.03 -0.04 7.15 7.24 1ux5A1 TYR 1538 HE2 -0.03 0.08 -0.04 -0.04 6.85 6.82 1ux5A1 GLU 1539 H -0.82 0.17 -0.39 -0.55 8.60 7.00 1ux5A1 GLU 1539 HA -0.36 0.05 0.35 -0.75 4.29 3.58 1ux5A1 GLU 1539 HB2 -0.72 0.06 0.06 -0.04 2.09 1.45 1ux5A1 GLU 1539 HB3 -0.30 -0.00 0.05 -0.04 1.99 1.69 1ux5A1 GLU 1539 HG2 -0.14 0.03 -0.03 -0.04 2.34 2.16 1ux5A1 GLU 1539 HG3 -0.10 -0.03 -0.23 -0.04 2.34 1.94 1ux5A1 ARG 1540 H -0.09 0.24 -0.00 -0.55 8.46 8.05 1ux5A1 ARG 1540 HA -0.02 0.05 0.54 -0.75 4.34 4.15 1ux5A1 ARG 1540 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1ux5A1 ARG 1540 HB3 -0.04 0.02 0.10 -0.04 1.80 1.84 1ux5A1 ARG 1540 HG2 -0.03 0.08 0.12 -0.04 1.67 1.80 1ux5A1 ARG 1540 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 1ux5A1 ARG 1540 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.10 1ux5A1 ARG 1540 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 1ux5A1 GLU 1541 H 0.05 0.66 -0.09 -0.55 8.60 8.68 1ux5A1 GLU 1541 HA -0.00 -0.01 0.36 -0.75 4.29 3.88 1ux5A1 GLU 1541 HB2 0.22 0.15 -0.12 -0.04 2.09 2.30 1ux5A1 GLU 1541 HB3 0.24 0.03 -0.05 -0.04 1.99 2.18 1ux5A1 GLU 1541 HG2 0.16 -0.02 -0.03 -0.04 2.34 2.41 1ux5A1 GLU 1541 HG3 0.08 -0.03 0.01 -0.04 2.34 2.36 1ux5A1 TYR 1542 H 0.09 0.69 -0.20 -0.55 8.29 8.32 1ux5A1 TYR 1542 HA -0.54 -0.05 0.36 -0.75 4.56 3.57 1ux5A1 TYR 1542 HB2 -0.09 -0.01 0.12 -0.04 3.06 3.05 1ux5A1 TYR 1542 HB3 -0.05 0.25 0.22 -0.04 2.98 3.36 1ux5A1 TYR 1542 HD2 -0.12 0.03 -0.03 -0.04 7.15 6.99 1ux5A1 TYR 1542 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1ux5A1 ASN 1543 H 0.04 0.46 -0.04 -0.55 8.53 8.44 1ux5A1 ASN 1543 HA -0.24 -0.00 0.41 -0.75 4.76 4.18 1ux5A1 ASN 1543 HB2 -0.04 0.05 0.21 -0.04 2.88 3.06 1ux5A1 ASN 1543 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 1ux5A1 ASN 1543 HD21 0.12 -0.01 0.01 -0.04 7.03 7.12 1ux5A1 ASN 1543 HD22 0.06 -0.04 0.03 -0.04 7.74 7.75 1ux5A1 GLU 1544 H -0.09 0.83 -0.02 -0.55 8.60 8.77 1ux5A1 GLU 1544 HA -0.08 -0.03 0.38 -0.75 4.29 3.80 1ux5A1 GLU 1544 HB2 -0.08 0.17 0.23 -0.04 2.09 2.37 1ux5A1 GLU 1544 HB3 -0.06 -0.08 0.02 -0.04 1.99 1.83 1ux5A1 GLU 1544 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.24 1ux5A1 GLU 1544 HG3 -0.04 0.09 0.06 -0.04 2.34 2.40 1ux5A1 LEU 1545 H -0.19 0.75 -0.02 -0.55 8.37 8.36 1ux5A1 LEU 1545 HA -0.13 -0.08 0.39 -0.75 4.35 3.78 1ux5A1 LEU 1545 HB2 -0.34 0.15 0.17 -0.04 1.64 1.58 1ux5A1 LEU 1545 HB3 -0.20 -0.08 0.00 -0.04 1.64 1.32 1ux5A1 LEU 1545 HG -0.14 0.06 0.09 -0.04 1.64 1.61 1ux5A1 LEU 1545 HD13 -0.29 -0.01 -0.15 -0.04 0.93 0.43 1ux5A1 LEU 1545 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.73 1ux5A1 LEU 1546 H -0.41 0.81 -0.06 -0.55 8.37 8.17 1ux5A1 LEU 1546 HA -0.23 -0.06 0.37 -0.75 4.35 3.68 1ux5A1 LEU 1546 HB2 -0.77 0.05 0.13 -0.04 1.64 1.01 1ux5A1 LEU 1546 HB3 -0.36 0.11 0.12 -0.04 1.64 1.47 1ux5A1 LEU 1546 HG -0.16 -0.03 -0.06 -0.04 1.64 1.36 1ux5A1 LEU 1546 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.75 1ux5A1 LEU 1546 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 1ux5A1 ALA 1547 H -0.17 0.68 -0.24 -0.55 8.40 8.13 1ux5A1 ALA 1547 HA -0.09 -0.02 0.41 -0.75 4.34 3.89 1ux5A1 ALA 1547 HB3 -0.08 0.04 0.15 -0.04 1.41 1.47 1ux5A1 LYS 1548 H -0.09 0.61 0.09 -0.55 8.42 8.47 1ux5A1 LYS 1548 HA -0.06 -0.00 0.39 -0.75 4.32 3.90 1ux5A1 LYS 1548 HB2 -0.07 0.09 0.16 -0.04 1.87 2.01 1ux5A1 LYS 1548 HB3 -0.05 -0.09 0.03 -0.04 1.79 1.64 1ux5A1 LYS 1548 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.41 1ux5A1 LYS 1548 HG3 -0.07 0.19 0.02 -0.04 1.46 1.55 1ux5A1 LYS 1548 HD2 -0.04 -0.05 0.00 -0.04 1.69 1.56 1ux5A1 LYS 1548 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1ux5A1 LYS 1548 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1ux5A1 LYS 1548 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.92 1ux5A1 LEU 1549 H -0.10 0.79 -0.08 -0.55 8.37 8.44 1ux5A1 LEU 1549 HA -0.06 -0.10 0.31 -0.75 4.35 3.75 1ux5A1 LEU 1549 HB2 -0.09 -0.00 0.07 -0.04 1.64 1.58 1ux5A1 LEU 1549 HB3 -0.10 0.17 0.09 -0.04 1.64 1.77 1ux5A1 LEU 1549 HG -0.04 -0.01 -0.11 -0.04 1.64 1.44 1ux5A1 LEU 1549 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.86 1ux5A1 LEU 1549 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 1ux5A1 ARG 1550 H -0.07 0.58 -0.51 -0.55 8.46 7.90 1ux5A1 ARG 1550 HA -0.04 -0.00 0.58 -0.75 4.34 4.12 1ux5A1 ARG 1550 HB2 -0.06 0.22 0.22 -0.04 1.90 2.24 1ux5A1 ARG 1550 HB3 -0.04 -0.10 0.04 -0.04 1.80 1.65 1ux5A1 ARG 1550 HG2 -0.08 0.40 0.09 -0.04 1.67 2.04 1ux5A1 ARG 1550 HG3 -0.05 -0.07 0.02 -0.04 1.67 1.52 1ux5A1 ARG 1550 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.12 1ux5A1 ARG 1550 HD3 -0.05 -0.04 -0.13 -0.04 3.22 2.97 1ux5A1 LYS 1551 H -0.06 0.52 0.08 -0.55 8.42 8.40 1ux5A1 LYS 1551 HA -0.07 -0.00 0.42 -0.75 4.32 3.92 1ux5A1 LYS 1551 HB2 -0.06 0.18 0.23 -0.04 1.87 2.18 1ux5A1 LYS 1551 HB3 -0.08 -0.07 -0.02 -0.04 1.79 1.58 1ux5A1 LYS 1551 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 1ux5A1 LYS 1551 HG3 -0.05 0.11 0.04 -0.04 1.46 1.51 1ux5A1 LYS 1551 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1ux5A1 LYS 1551 HD3 -0.05 0.06 -0.09 -0.04 1.68 1.55 1ux5A1 LYS 1551 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1ux5A1 LYS 1551 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1ux5A1 VAL 1552 H -0.05 0.48 -0.15 -0.55 8.24 7.97 1ux5A1 VAL 1552 HA -0.09 0.00 0.38 -0.75 4.13 3.68 1ux5A1 VAL 1552 HB -0.02 0.16 0.10 -0.04 2.12 2.31 1ux5A1 VAL 1552 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.88 1ux5A1 VAL 1552 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1ux5A1 ASP 1553 H -0.02 0.48 -0.22 -0.55 8.40 8.09 1ux5A1 ASP 1553 HA 0.04 -0.03 0.38 -0.75 4.63 4.27 1ux5A1 ASP 1553 HB2 -0.02 0.13 0.24 -0.04 2.71 3.02 1ux5A1 ASP 1553 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.64 1ux5A1 LYS 1554 H -0.04 0.60 -0.18 -0.55 8.42 8.24 1ux5A1 LYS 1554 HA -0.03 0.02 0.47 -0.75 4.32 4.02 1ux5A1 LYS 1554 HB2 -0.07 0.14 0.20 -0.04 1.87 2.11 1ux5A1 LYS 1554 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.65 1ux5A1 LYS 1554 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 1ux5A1 LYS 1554 HG3 -0.04 0.10 0.05 -0.04 1.46 1.54 1ux5A1 LYS 1554 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.59 1ux5A1 LYS 1554 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.56 1ux5A1 LYS 1554 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1ux5A1 LYS 1554 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1ux5A1 ALA 1555 H -0.13 0.58 -0.06 -0.55 8.40 8.25 1ux5A1 ALA 1555 HA -0.17 -0.08 0.22 -0.75 4.34 3.56 1ux5A1 ALA 1555 HB3 -0.58 0.04 0.06 -0.04 1.41 0.88 1ux5A1 VAL 1556 H 0.06 0.70 -0.06 -0.55 8.24 8.38 1ux5A1 VAL 1556 HA 0.25 -0.04 0.30 -0.75 4.13 3.88 1ux5A1 VAL 1556 HB 0.11 0.13 0.10 -0.04 2.12 2.42 1ux5A1 VAL 1556 HG13 0.11 -0.02 -0.23 -0.04 0.97 0.79 1ux5A1 VAL 1556 HG23 0.40 0.04 0.02 -0.04 0.95 1.36 1ux5A1 SER 1557 H 0.02 0.53 -0.27 -0.55 8.46 8.19 1ux5A1 SER 1557 HA 0.02 -0.01 0.39 -0.75 4.49 4.13 1ux5A1 SER 1557 HB2 -0.01 0.08 0.21 -0.04 3.95 4.20 1ux5A1 SER 1557 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 1ux5A1 ALA 1558 H -0.03 0.65 0.01 -0.55 8.40 8.50 1ux5A1 ALA 1558 HA -0.02 -0.02 0.30 -0.75 4.34 3.84 1ux5A1 ALA 1558 HB3 -0.05 0.01 0.12 -0.04 1.41 1.46 1ux5A1 LEU 1559 H -0.06 0.61 -0.07 -0.55 8.37 8.31 1ux5A1 LEU 1559 HA -0.15 -0.06 0.38 -0.75 4.35 3.76 1ux5A1 LEU 1559 HB2 -0.05 0.10 0.09 -0.04 1.64 1.75 1ux5A1 LEU 1559 HB3 -0.25 -0.01 -0.04 -0.04 1.64 1.29 1ux5A1 LEU 1559 HG -0.26 -0.02 0.02 -0.04 1.64 1.35 1ux5A1 LEU 1559 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.51 1ux5A1 LEU 1559 HD23 -1.04 -0.02 0.01 -0.04 0.89 -0.19 1ux5A1 GLN 1560 H 0.01 0.62 -0.16 -0.55 8.47 8.40 1ux5A1 GLN 1560 HA 0.04 -0.06 0.38 -0.75 4.36 3.97 1ux5A1 GLN 1560 HB2 0.03 0.35 0.22 -0.04 2.15 2.71 1ux5A1 GLN 1560 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 1ux5A1 GLN 1560 HG2 0.02 -0.07 -0.01 -0.04 2.40 2.30 1ux5A1 GLN 1560 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.29 1ux5A1 GLN 1560 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.86 1ux5A1 GLN 1560 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1ux5A1 GLU 1561 H -0.01 0.65 -0.17 -0.55 8.60 8.52 1ux5A1 GLU 1561 HA -0.02 0.17 0.96 -0.75 4.29 4.64 1ux5A1 GLU 1561 HB2 -0.01 -0.12 0.24 -0.04 2.09 2.16 1ux5A1 GLU 1561 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 1ux5A1 GLU 1561 HG2 -0.01 0.60 0.03 -0.04 2.34 2.91 1ux5A1 GLU 1561 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1ux5A1 SER 1562 H -0.03 0.58 -0.30 -0.55 8.46 8.16 1ux5A1 SER 1562 HA -0.02 0.13 1.04 -0.75 4.49 4.88 1ux5A1 SER 1562 HB2 -0.03 0.30 0.03 -0.04 3.95 4.21 1ux5A1 SER 1562 HB3 -0.06 0.04 0.27 -0.04 3.93 4.13 1ux5A1 ASP 1563 H -0.04 0.35 0.03 -0.55 8.40 8.18 1ux5A1 ASP 1563 HA -0.12 0.11 0.37 -0.75 4.63 4.25 1ux5A1 ASP 1563 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.71 1ux5A1 ASP 1563 HB3 -0.08 0.01 0.02 -0.04 2.70 2.61 1ux5A1 ASN 1564 H -0.05 0.13 -0.10 -0.55 8.53 7.97 1ux5A1 ASN 1564 HA -0.31 0.05 0.45 -0.75 4.76 4.19 1ux5A1 ASN 1564 HB2 0.09 -0.06 0.14 -0.04 2.88 3.01 1ux5A1 ASN 1564 HB3 0.15 0.28 0.18 -0.04 2.79 3.36 1ux5A1 ASN 1564 HD21 0.12 0.05 -0.00 -0.04 7.03 7.16 1ux5A1 ASN 1564 HD22 0.12 -0.08 0.02 -0.04 7.74 7.76 1ux5A1 LEU 1565 H -0.10 0.12 -0.21 -0.55 8.37 7.63 1ux5A1 LEU 1565 HA -0.58 -0.00 0.35 -0.75 4.35 3.37 1ux5A1 LEU 1565 HB2 -0.13 -0.04 0.12 -0.04 1.64 1.55 1ux5A1 LEU 1565 HB3 -0.21 0.22 0.17 -0.04 1.64 1.78 1ux5A1 LEU 1565 HG -0.75 0.01 -0.21 -0.04 1.64 0.65 1ux5A1 LEU 1565 HD13 -0.20 -0.02 0.03 -0.04 0.93 0.70 1ux5A1 LEU 1565 HD23 -0.04 0.01 0.00 -0.04 0.89 0.83 1ux5A1 ARG 1566 H -0.25 0.46 -0.10 -0.55 8.46 8.02 1ux5A1 ARG 1566 HA -0.41 -0.00 0.40 -0.75 4.34 3.57 1ux5A1 ARG 1566 HB2 -0.20 0.09 0.16 -0.04 1.90 1.91 1ux5A1 ARG 1566 HB3 -0.20 -0.03 0.05 -0.04 1.80 1.59 1ux5A1 ARG 1566 HG2 -0.30 -0.03 0.04 -0.04 1.67 1.34 1ux5A1 ARG 1566 HG3 -0.18 0.14 0.07 -0.04 1.67 1.65 1ux5A1 ARG 1566 HD2 -0.20 -0.03 0.02 -0.04 3.22 2.97 1ux5A1 ARG 1566 HD3 -0.24 0.05 0.00 -0.04 3.22 2.98 1ux5A1 ASN 1567 H -0.34 0.65 -0.11 -0.55 8.53 8.19 1ux5A1 ASN 1567 HA -0.27 0.01 0.47 -0.75 4.76 4.20 1ux5A1 ASN 1567 HB2 -1.07 0.10 0.26 -0.04 2.88 2.13 1ux5A1 ASN 1567 HB3 -1.77 -0.06 0.03 -0.04 2.79 0.95 1ux5A1 ASN 1567 HD21 -0.18 -0.04 -0.11 -0.04 7.03 6.65 1ux5A1 ASN 1567 HD22 -0.51 -0.11 -0.19 -0.04 7.74 6.90 1ux5A1 VAL 1568 H -0.29 0.70 0.04 -0.55 8.24 8.14 1ux5A1 VAL 1568 HA 0.13 -0.02 0.43 -0.75 4.13 3.91 1ux5A1 VAL 1568 HB -0.12 0.22 0.21 -0.04 2.12 2.39 1ux5A1 VAL 1568 HG13 0.21 -0.03 -0.13 -0.04 0.97 0.99 1ux5A1 VAL 1568 HG23 -0.11 0.01 -0.00 -0.04 0.95 0.81 1ux5A1 PHE 1569 H 0.23 0.59 -0.17 -0.55 8.34 8.44 1ux5A1 PHE 1569 HA 0.11 -0.05 0.36 -0.75 4.62 4.28 1ux5A1 PHE 1569 HB2 -0.12 0.23 0.22 -0.04 3.15 3.44 1ux5A1 PHE 1569 HB3 -0.20 -0.04 0.00 -0.04 3.06 2.78 1ux5A1 PHE 1569 HD2 -0.19 0.00 0.01 -0.04 7.28 7.05 1ux5A1 PHE 1569 HE2 -0.18 -0.02 -0.03 -0.04 7.38 7.11 1ux5A1 PHE 1569 HZ -0.31 -0.04 -0.03 -0.04 7.32 6.90 1ux5A1 ASN 1570 H 0.05 0.48 -0.26 -0.55 8.53 8.25 1ux5A1 ASN 1570 HA 0.05 0.05 0.58 -0.75 4.76 4.69 1ux5A1 ASN 1570 HB2 -0.03 0.12 0.18 -0.04 2.88 3.12 1ux5A1 ASN 1570 HB3 0.00 -0.06 0.06 -0.04 2.79 2.76 1ux5A1 ASN 1570 HD21 -0.09 -0.05 -0.06 -0.04 7.03 6.79 1ux5A1 ASN 1570 HD22 -0.10 -0.06 -0.02 -0.04 7.74 7.52 1ux5A1 VAL 1571 H 0.10 0.52 -0.06 -0.55 8.24 8.25 1ux5A1 VAL 1571 HA 0.12 0.02 0.51 -0.75 4.13 4.03 1ux5A1 VAL 1571 HB 0.19 0.15 0.24 -0.04 2.12 2.67 1ux5A1 VAL 1571 HG13 0.20 -0.02 -0.09 -0.04 0.97 1.02 1ux5A1 VAL 1571 HG23 0.20 0.04 0.03 -0.04 0.95 1.18 1ux5A1 ILE 1572 H 0.18 0.71 -0.03 -0.55 8.25 8.56 1ux5A1 ILE 1572 HA 0.19 -0.04 0.31 -0.75 4.18 3.89 1ux5A1 ILE 1572 HB 0.24 0.16 0.10 -0.04 1.89 2.35 1ux5A1 ILE 1572 HG12 0.16 -0.08 -0.00 -0.04 1.49 1.52 1ux5A1 ILE 1572 HG13 0.17 0.22 0.02 -0.04 1.21 1.58 1ux5A1 ILE 1572 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1ux5A1 ILE 1572 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1ux5A1 LEU 1573 H 0.23 0.44 -0.36 -0.55 8.37 8.13 1ux5A1 LEU 1573 HA 0.28 -0.01 0.37 -0.75 4.35 4.23 1ux5A1 LEU 1573 HB2 0.16 0.05 0.10 -0.04 1.64 1.92 1ux5A1 LEU 1573 HB3 0.11 0.09 0.14 -0.04 1.64 1.93 1ux5A1 LEU 1573 HG 0.11 -0.01 -0.18 -0.04 1.64 1.52 1ux5A1 LEU 1573 HD13 0.23 -0.02 -0.12 -0.04 0.93 0.98 1ux5A1 LEU 1573 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 1ux5A1 ALA 1574 H 0.13 0.65 -0.11 -0.55 8.40 8.52 1ux5A1 ALA 1574 HA 0.11 0.01 0.38 -0.75 4.34 4.08 1ux5A1 ALA 1574 HB3 0.09 0.01 0.16 -0.04 1.41 1.63 1ux5A1 VAL 1575 H 0.15 0.56 -0.01 -0.55 8.24 8.39 1ux5A1 VAL 1575 HA 0.19 -0.01 0.35 -0.75 4.13 3.90 1ux5A1 VAL 1575 HB 0.27 0.08 0.10 -0.04 2.12 2.53 1ux5A1 VAL 1575 HG13 0.34 -0.02 -0.16 -0.04 0.97 1.09 1ux5A1 VAL 1575 HG23 0.09 0.01 0.02 -0.04 0.95 1.02 1ux5A1 GLY 1576 H 0.23 0.66 -0.20 -0.55 8.43 8.57 1ux5A1 GLY 1576 HA2 0.04 -0.09 0.37 -0.51 4.01 3.81 1ux5A1 GLY 1576 HA3 0.07 0.07 0.32 -0.51 4.01 3.96 1ux5A1 ASN 1577 H 0.13 0.76 -0.06 -0.55 8.53 8.82 1ux5A1 ASN 1577 HA 0.05 -0.03 0.41 -0.75 4.76 4.43 1ux5A1 ASN 1577 HB2 0.11 0.14 0.17 -0.04 2.88 3.26 1ux5A1 ASN 1577 HB3 0.08 -0.07 0.02 -0.04 2.79 2.78 1ux5A1 ASN 1577 HD21 0.07 0.33 0.12 -0.04 7.03 7.51 1ux5A1 ASN 1577 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.73 1ux5A1 PHE 1578 H 0.26 0.45 -0.22 -0.55 8.34 8.28 1ux5A1 PHE 1578 HA 0.03 -0.03 0.40 -0.75 4.62 4.27 1ux5A1 PHE 1578 HB2 0.06 -0.05 0.08 -0.04 3.15 3.20 1ux5A1 PHE 1578 HB3 0.07 0.16 0.20 -0.04 3.06 3.46 1ux5A1 PHE 1578 HD2 0.05 0.00 -0.04 -0.04 7.28 7.24 1ux5A1 PHE 1578 HE2 0.03 -0.05 -0.03 -0.04 7.38 7.29 1ux5A1 PHE 1578 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.24 1ux5A1 MET 1579 H 0.13 0.44 -0.13 -0.55 8.47 8.37 1ux5A1 MET 1579 HA -0.21 0.02 0.51 -0.75 4.52 4.08 1ux5A1 MET 1579 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 1ux5A1 MET 1579 HB3 -0.04 -0.11 -0.01 -0.04 2.03 1.83 1ux5A1 MET 1579 HG2 0.15 -0.07 -0.03 -0.04 2.63 2.63 1ux5A1 MET 1579 HG3 0.27 0.19 0.02 -0.04 2.56 3.00 1ux5A1 MET 1579 HE3 0.15 -0.03 -0.06 -0.04 2.10 2.12 1ux5A1 ASN 1580 H -0.03 0.53 0.02 -0.55 8.53 8.51 1ux5A1 ASN 1580 HA -0.06 -0.08 0.46 -0.75 4.76 4.33 1ux5A1 ASN 1580 HB2 -0.02 0.10 -0.01 -0.04 2.88 2.91 1ux5A1 ASN 1580 HB3 -0.03 -0.10 -0.05 -0.04 2.79 2.56 1ux5A1 ASN 1580 HD21 -0.08 -0.11 -0.02 -0.04 7.03 6.78 1ux5A1 ASN 1580 HD22 -0.03 0.19 -0.08 -0.04 7.74 7.79 1ux5A1 ASP 1581 H -0.04 -0.02 0.15 -0.55 8.40 7.94 1ux5A1 ASP 1581 HA -0.05 0.21 0.54 -0.75 4.63 4.57 1ux5A1 ASP 1581 HB2 -0.03 -0.10 0.20 -0.04 2.71 2.74 1ux5A1 ASP 1581 HB3 -0.04 0.10 0.14 -0.04 2.70 2.87 1ux5A1 THR 1582 H -0.02 0.13 0.16 -0.55 8.28 8.00 1ux5A1 THR 1582 HA -0.01 0.19 0.36 -0.75 4.39 4.18 1ux5A1 THR 1582 HB -0.00 0.04 0.06 -0.04 4.32 4.37 1ux5A1 THR 1582 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 1ux5A1 SER 1583 H -0.01 0.03 -0.17 -0.55 8.46 7.76 1ux5A1 SER 1583 HA -0.01 0.10 0.39 -0.75 4.49 4.21 1ux5A1 SER 1583 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 1ux5A1 SER 1583 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 1ux5A1 LYS 1584 H -0.01 0.17 -0.49 -0.55 8.42 7.54 1ux5A1 LYS 1584 HA -0.01 0.20 0.82 -0.75 4.32 4.58 1ux5A1 LYS 1584 HB2 -0.03 0.01 -0.00 -0.04 1.87 1.81 1ux5A1 LYS 1584 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 1ux5A1 LYS 1584 HG2 -0.02 0.05 -0.10 -0.04 1.46 1.35 1ux5A1 LYS 1584 HG3 -0.02 -0.12 -0.13 -0.04 1.46 1.14 1ux5A1 LYS 1584 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.61 1ux5A1 LYS 1584 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1ux5A1 LYS 1584 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.92 1ux5A1 LYS 1584 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.89 1ux5A1 GLN 1585 H 0.00 0.28 -0.31 -0.55 8.47 7.90 1ux5A1 GLN 1585 HA 0.02 0.05 0.42 -0.75 4.36 4.10 1ux5A1 GLN 1585 HB2 0.01 0.03 0.08 -0.04 2.15 2.22 1ux5A1 GLN 1585 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.96 1ux5A1 GLN 1585 HG2 0.00 -0.04 0.06 -0.04 2.40 2.38 1ux5A1 GLN 1585 HG3 0.01 -0.09 0.01 -0.04 2.39 2.28 1ux5A1 GLN 1585 HE21 -0.00 0.48 -0.01 -0.04 6.97 7.40 1ux5A1 GLN 1585 HE22 -0.01 0.19 -0.53 -0.04 7.69 7.30 1ux5A1 ALA 1586 H 0.04 0.21 0.20 -0.55 8.40 8.30 1ux5A1 ALA 1586 HA 0.03 0.13 0.83 -0.75 4.34 4.58 1ux5A1 ALA 1586 HB3 0.07 0.04 -0.03 -0.04 1.41 1.45 1ux5A1 GLN 1587 H 0.02 0.15 0.18 -0.55 8.47 8.28 1ux5A1 GLN 1587 HA 0.01 0.13 0.60 -0.75 4.36 4.35 1ux5A1 GLN 1587 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1ux5A1 GLN 1587 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1ux5A1 GLN 1587 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 1ux5A1 GLN 1587 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 1ux5A1 GLN 1587 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1ux5A1 GLN 1587 HE22 0.01 -0.00 -0.10 -0.04 7.69 7.56 1ux5A1 GLY 1588 H 0.02 0.21 0.06 -0.55 8.43 8.17 1ux5A1 GLY 1588 HA2 -0.12 0.11 0.33 -0.51 4.01 3.82 1ux5A1 GLY 1588 HA3 -0.09 0.07 0.31 -0.51 4.01 3.80 1ux5A1 PHE 1589 H -0.52 0.27 0.14 -0.55 8.34 7.68 1ux5A1 PHE 1589 HA -0.01 0.16 0.85 -0.75 4.62 4.86 1ux5A1 PHE 1589 HB2 -0.06 -0.05 0.09 -0.04 3.15 3.09 1ux5A1 PHE 1589 HB3 -0.04 0.08 -0.17 -0.04 3.06 2.89 1ux5A1 PHE 1589 HD2 -0.09 0.14 -0.32 -0.04 7.28 6.97 1ux5A1 PHE 1589 HE2 -0.40 -0.00 -0.12 -0.04 7.38 6.82 1ux5A1 PHE 1589 HZ -0.58 -0.03 -0.01 -0.04 7.32 6.66 1ux5A1 LYS 1590 H 0.17 0.09 0.14 -0.55 8.42 8.27 1ux5A1 LYS 1590 HA 0.11 0.31 0.61 -0.75 4.32 4.60 1ux5A1 LYS 1590 HB2 0.07 -0.10 0.09 -0.04 1.87 1.89 1ux5A1 LYS 1590 HB3 0.07 -0.04 0.17 -0.04 1.79 1.94 1ux5A1 LYS 1590 HG2 0.06 0.14 0.02 -0.04 1.46 1.65 1ux5A1 LYS 1590 HG3 0.07 -0.00 0.08 -0.04 1.46 1.56 1ux5A1 LYS 1590 HD2 0.04 0.03 0.03 -0.04 1.69 1.76 1ux5A1 LYS 1590 HD3 0.05 -0.08 0.04 -0.04 1.68 1.65 1ux5A1 LYS 1590 HE2 0.05 -0.06 0.05 -0.04 2.99 2.99 1ux5A1 LYS 1590 HE3 0.06 -0.02 0.08 -0.04 2.99 3.07 1ux5A1 LEU 1591 H 0.07 0.26 0.17 -0.55 8.37 8.32 1ux5A1 LEU 1591 HA -0.04 0.14 0.39 -0.75 4.35 4.09 1ux5A1 LEU 1591 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.57 1ux5A1 LEU 1591 HB3 -0.27 -0.01 0.03 -0.04 1.64 1.35 1ux5A1 LEU 1591 HG 0.05 0.13 0.12 -0.04 1.64 1.90 1ux5A1 LEU 1591 HD13 -0.42 -0.00 0.02 -0.04 0.93 0.49 1ux5A1 LEU 1591 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 1ux5A1 SER 1592 H 0.01 0.09 -0.24 -0.55 8.46 7.77 1ux5A1 SER 1592 HA -0.01 0.05 0.33 -0.75 4.49 4.10 1ux5A1 SER 1592 HB2 0.01 0.05 -0.02 -0.04 3.95 3.96 1ux5A1 SER 1592 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 1ux5A1 THR 1593 H -0.05 0.34 -0.59 -0.55 8.28 7.43 1ux5A1 THR 1593 HA -0.19 0.02 0.25 -0.75 4.39 3.71 1ux5A1 THR 1593 HB -0.41 0.13 -0.01 -0.04 4.32 3.99 1ux5A1 THR 1593 HG23 -0.92 -0.01 -0.16 -0.04 1.22 0.09 1ux5A1 LEU 1594 H -0.21 0.49 -0.25 -0.55 8.37 7.86 1ux5A1 LEU 1594 HA -0.24 0.02 0.37 -0.75 4.35 3.75 1ux5A1 LEU 1594 HB2 -0.18 0.08 0.12 -0.04 1.64 1.62 1ux5A1 LEU 1594 HB3 -0.12 -0.05 0.02 -0.04 1.64 1.45 1ux5A1 LEU 1594 HG -0.35 0.04 0.10 -0.04 1.64 1.38 1ux5A1 LEU 1594 HD13 -0.56 -0.01 -0.03 -0.04 0.93 0.30 1ux5A1 LEU 1594 HD23 -0.98 -0.01 -0.04 -0.04 0.89 -0.18 1ux5A1 GLN 1595 H -0.09 0.31 -0.17 -0.55 8.47 7.97 1ux5A1 GLN 1595 HA -0.04 0.06 0.45 -0.75 4.36 4.07 1ux5A1 GLN 1595 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 1ux5A1 GLN 1595 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 1ux5A1 GLN 1595 HG2 -0.00 0.27 -0.05 -0.04 2.40 2.57 1ux5A1 GLN 1595 HG3 0.06 -0.04 -0.20 -0.04 2.39 2.17 1ux5A1 GLN 1595 HE21 0.11 -0.03 -0.01 -0.04 6.97 7.00 1ux5A1 GLN 1595 HE22 0.17 0.00 -0.01 -0.04 7.69 7.82 1ux5A1 ARG 1596 H -0.23 0.51 -0.63 -0.55 8.46 7.56 1ux5A1 ARG 1596 HA -1.35 0.18 1.08 -0.75 4.34 3.50 1ux5A1 ARG 1596 HB2 -0.12 -0.05 0.19 -0.04 1.90 1.87 1ux5A1 ARG 1596 HB3 -0.06 0.02 -0.09 -0.04 1.80 1.62 1ux5A1 ARG 1596 HG2 -0.17 0.15 0.03 -0.04 1.67 1.64 1ux5A1 ARG 1596 HG3 -0.19 -0.01 -0.00 -0.04 1.67 1.44 1ux5A1 ARG 1596 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 1ux5A1 ARG 1596 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1ux5A1 LEU 1597 H -0.25 0.37 -0.09 -0.55 8.37 7.85 1ux5A1 LEU 1597 HA -0.11 0.20 0.73 -0.75 4.35 4.42 1ux5A1 LEU 1597 HB2 0.08 0.04 0.08 -0.04 1.64 1.80 1ux5A1 LEU 1597 HB3 0.33 -0.10 0.15 -0.04 1.64 1.97 1ux5A1 LEU 1597 HG -0.10 0.20 0.08 -0.04 1.64 1.77 1ux5A1 LEU 1597 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.00 1ux5A1 LEU 1597 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.64 1ux5A1 THR 1598 H -0.50 0.13 -0.29 -0.55 8.28 7.07 1ux5A1 THR 1598 HA 0.05 0.09 0.97 -0.75 4.39 4.74 1ux5A1 THR 1598 HB -0.08 0.07 -0.00 -0.04 4.32 4.27 1ux5A1 THR 1598 HG23 0.13 0.01 -0.01 -0.04 1.22 1.31 1ux5A1 PHE 1599 H -0.31 0.08 -0.16 -0.55 8.34 7.41 1ux5A1 PHE 1599 HA 0.01 0.15 0.46 -0.75 4.62 4.48 1ux5A1 PHE 1599 HB2 -0.02 0.09 0.03 -0.04 3.15 3.21 1ux5A1 PHE 1599 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 1ux5A1 PHE 1599 HD2 -0.00 0.03 -0.12 -0.04 7.28 7.14 1ux5A1 PHE 1599 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1ux5A1 PHE 1599 HZ 0.01 0.01 0.07 -0.04 7.32 7.38 1ux5A1 ILE 1600 H 0.08 -0.02 -0.60 -0.55 8.25 7.16 1ux5A1 ILE 1600 HA 0.05 0.20 0.81 -0.75 4.18 4.49 1ux5A1 ILE 1600 HB 0.03 -0.14 0.08 -0.04 1.89 1.83 1ux5A1 ILE 1600 HG12 -0.05 0.08 -0.10 -0.04 1.49 1.38 1ux5A1 ILE 1600 HG13 -0.05 -0.07 -0.13 -0.04 1.21 0.91 1ux5A1 ILE 1600 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1ux5A1 ILE 1600 HD13 -0.34 0.01 -0.02 -0.04 0.88 0.49 1ux5A1 LYS 1601 H 0.05 0.21 0.12 -0.55 8.42 8.24 1ux5A1 LYS 1601 HA 0.08 0.17 1.01 -0.75 4.32 4.83 1ux5A1 LYS 1601 HB2 0.05 -0.02 0.01 -0.04 1.87 1.87 1ux5A1 LYS 1601 HB3 0.06 0.01 -0.04 -0.04 1.79 1.78 1ux5A1 LYS 1601 HG2 0.06 0.11 -0.09 -0.04 1.46 1.50 1ux5A1 LYS 1601 HG3 0.08 -0.01 -0.21 -0.04 1.46 1.28 1ux5A1 LYS 1601 HD2 0.08 -0.11 -0.38 -0.04 1.69 1.23 1ux5A1 LYS 1601 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1ux5A1 LYS 1601 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 1ux5A1 LYS 1601 HE3 0.11 0.17 -0.05 -0.04 2.99 3.18 1ux5A1 ASP 1602 H 0.07 0.40 0.00 -0.55 8.40 8.32 1ux5A1 ASP 1602 HA -0.01 0.19 0.52 -0.75 4.63 4.57 1ux5A1 ASP 1602 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.75 1ux5A1 ASP 1602 HB3 0.03 0.05 -0.06 -0.04 2.70 2.69 1ux5A1 THR 1603 H 0.01 0.15 0.12 -0.55 8.28 8.01 1ux5A1 THR 1603 HA 0.02 0.15 0.33 -0.75 4.39 4.14 1ux5A1 THR 1603 HB 0.02 0.07 -0.01 -0.04 4.32 4.36 1ux5A1 THR 1603 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 1ux5A1 THR 1604 H 0.04 0.06 -0.06 -0.55 8.28 7.77 1ux5A1 THR 1604 HA 0.02 0.11 0.32 -0.75 4.39 4.10 1ux5A1 THR 1604 HB 0.03 0.08 0.10 -0.04 4.32 4.49 1ux5A1 THR 1604 HG23 0.04 0.00 0.05 -0.04 1.22 1.28 1ux5A1 ASN 1605 H 0.04 0.21 -1.19 -0.55 8.53 7.05 1ux5A1 ASN 1605 HA 0.04 0.15 0.16 -0.75 4.76 4.36 1ux5A1 ASN 1605 HB2 0.02 0.07 -0.25 -0.04 2.88 2.69 1ux5A1 ASN 1605 HB3 0.03 0.04 0.13 -0.04 2.79 2.95 1ux5A1 ASN 1605 HD21 0.03 -0.04 0.05 -0.04 7.03 7.03 1ux5A1 ASN 1605 HD22 0.03 0.00 0.17 -0.04 7.74 7.90 1ux5A1 SER 1606 H 0.05 -0.13 -0.50 -0.55 8.46 7.33 1ux5A1 SER 1606 HA 0.04 0.19 0.66 -0.75 4.49 4.63 1ux5A1 SER 1606 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 1ux5A1 SER 1606 HB3 0.04 0.09 -0.00 -0.04 3.93 4.02 1ux5A1 MET 1607 H 0.09 -0.00 0.04 -0.55 8.47 8.05 1ux5A1 MET 1607 HA 0.07 0.04 0.34 -0.75 4.52 4.23 1ux5A1 MET 1607 HB2 0.33 -0.09 -0.03 -0.04 2.15 2.32 1ux5A1 MET 1607 HB3 0.28 0.05 0.03 -0.04 2.03 2.35 1ux5A1 MET 1607 HG2 0.07 -0.04 0.07 -0.04 2.63 2.69 1ux5A1 MET 1607 HG3 0.19 0.00 0.01 -0.04 2.56 2.72 1ux5A1 MET 1607 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.98 1ux5A1 THR 1608 H 0.11 0.02 0.24 -0.55 8.28 8.10 1ux5A1 THR 1608 HA 0.11 0.37 0.89 -0.75 4.39 5.01 1ux5A1 THR 1608 HB 0.07 0.10 0.09 -0.04 4.32 4.54 1ux5A1 THR 1608 HG23 0.06 -0.06 -0.02 -0.04 1.22 1.16 1ux5A1 PHE 1609 H 0.22 0.66 0.28 -0.55 8.34 8.94 1ux5A1 PHE 1609 HA 0.02 0.02 0.36 -0.75 4.62 4.27 1ux5A1 PHE 1609 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 1ux5A1 PHE 1609 HB3 -0.01 0.20 0.22 -0.04 3.06 3.43 1ux5A1 PHE 1609 HD2 -0.03 -0.00 -0.04 -0.04 7.28 7.17 1ux5A1 PHE 1609 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.29 1ux5A1 PHE 1609 HZ 0.03 0.04 -0.06 -0.04 7.32 7.28 1ux5A1 LEU 1610 H 0.15 0.39 -0.02 -0.55 8.37 8.35 1ux5A1 LEU 1610 HA -0.01 0.05 0.38 -0.75 4.35 4.01 1ux5A1 LEU 1610 HB2 0.09 0.08 0.01 -0.04 1.64 1.78 1ux5A1 LEU 1610 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1ux5A1 LEU 1610 HG -0.08 -0.02 -0.21 -0.04 1.64 1.29 1ux5A1 LEU 1610 HD13 0.17 -0.01 0.04 -0.04 0.93 1.09 1ux5A1 LEU 1610 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.65 1ux5A1 ASN 1611 H 0.03 0.11 -0.23 -0.55 8.53 7.89 1ux5A1 ASN 1611 HA -0.11 0.05 0.37 -0.75 4.76 4.31 1ux5A1 ASN 1611 HB2 0.07 0.07 0.20 -0.04 2.88 3.18 1ux5A1 ASN 1611 HB3 -0.08 0.03 0.01 -0.04 2.79 2.71 1ux5A1 ASN 1611 HD21 -0.04 0.05 0.08 -0.04 7.03 7.08 1ux5A1 ASN 1611 HD22 -0.08 0.06 0.08 -0.04 7.74 7.77 1ux5A1 TYR 1612 H 0.20 0.44 -0.17 -0.55 8.29 8.21 1ux5A1 TYR 1612 HA -0.08 0.00 0.37 -0.75 4.56 4.10 1ux5A1 TYR 1612 HB2 -0.20 0.18 0.15 -0.04 3.06 3.15 1ux5A1 TYR 1612 HB3 -0.14 0.00 -0.06 -0.04 2.98 2.74 1ux5A1 TYR 1612 HD2 -0.02 0.08 -0.04 -0.04 7.15 7.12 1ux5A1 TYR 1612 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 1ux5A1 VAL 1613 H -0.18 0.49 -0.11 -0.55 8.24 7.89 1ux5A1 VAL 1613 HA -0.03 0.02 0.34 -0.75 4.13 3.71 1ux5A1 VAL 1613 HB -0.02 0.13 0.18 -0.04 2.12 2.38 1ux5A1 VAL 1613 HG13 0.23 -0.02 -0.13 -0.04 0.97 1.01 1ux5A1 VAL 1613 HG23 -0.40 0.05 -0.00 -0.04 0.95 0.55 1ux5A1 GLU 1614 H -0.10 0.60 -0.11 -0.55 8.60 8.45 1ux5A1 GLU 1614 HA 0.02 -0.04 0.33 -0.75 4.29 3.85 1ux5A1 GLU 1614 HB2 -0.50 0.05 0.12 -0.04 2.09 1.72 1ux5A1 GLU 1614 HB3 -0.24 0.10 0.08 -0.04 1.99 1.90 1ux5A1 GLU 1614 HG2 -0.83 -0.04 0.05 -0.04 2.34 1.47 1ux5A1 GLU 1614 HG3 -0.59 0.01 0.00 -0.04 2.34 1.72 1ux5A1 LYS 1615 H -0.12 0.66 -0.10 -0.55 8.42 8.31 1ux5A1 LYS 1615 HA -0.09 -0.02 0.39 -0.75 4.32 3.84 1ux5A1 LYS 1615 HB2 -0.23 0.12 0.17 -0.04 1.87 1.89 1ux5A1 LYS 1615 HB3 -0.18 0.03 0.02 -0.04 1.79 1.62 1ux5A1 LYS 1615 HG2 -0.17 0.00 -0.02 -0.04 1.46 1.23 1ux5A1 LYS 1615 HG3 -0.14 -0.03 0.03 -0.04 1.46 1.28 1ux5A1 LYS 1615 HD2 -0.26 -0.00 -0.06 -0.04 1.69 1.32 1ux5A1 LYS 1615 HD3 -0.45 -0.03 -0.05 -0.04 1.68 1.10 1ux5A1 LYS 1615 HE2 -0.17 0.02 -0.03 -0.04 2.99 2.77 1ux5A1 LYS 1615 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.82 1ux5A1 ILE 1616 H -0.02 0.86 -0.07 -0.55 8.25 8.47 1ux5A1 ILE 1616 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 1ux5A1 ILE 1616 HB 0.08 0.16 0.18 -0.04 1.89 2.27 1ux5A1 ILE 1616 HG12 0.03 -0.05 0.00 -0.04 1.49 1.43 1ux5A1 ILE 1616 HG13 0.04 0.16 0.03 -0.04 1.21 1.39 1ux5A1 ILE 1616 HG23 0.12 -0.03 -0.14 -0.04 0.93 0.84 1ux5A1 ILE 1616 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.78 1ux5A1 VAL 1617 H 0.13 0.59 -0.14 -0.55 8.24 8.26 1ux5A1 VAL 1617 HA 0.27 -0.01 0.43 -0.75 4.13 4.07 1ux5A1 VAL 1617 HB 0.32 0.08 0.14 -0.04 2.12 2.62 1ux5A1 VAL 1617 HG13 0.42 -0.02 -0.17 -0.04 0.97 1.16 1ux5A1 VAL 1617 HG23 0.38 0.05 -0.01 -0.04 0.95 1.34 1ux5A1 ARG 1618 H 0.07 0.78 0.05 -0.55 8.46 8.81 1ux5A1 ARG 1618 HA 0.05 -0.03 0.37 -0.75 4.34 3.97 1ux5A1 ARG 1618 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 1ux5A1 ARG 1618 HB3 -0.02 0.08 0.12 -0.04 1.80 1.94 1ux5A1 ARG 1618 HG2 -0.03 0.02 -0.13 -0.04 1.67 1.49 1ux5A1 ARG 1618 HG3 0.00 -0.05 0.08 -0.04 1.67 1.66 1ux5A1 ARG 1618 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1ux5A1 ARG 1618 HD3 0.01 -0.04 0.01 -0.04 3.22 3.17 1ux5A1 LEU 1619 H -0.06 0.60 -0.21 -0.55 8.37 8.15 1ux5A1 LEU 1619 HA -0.08 0.16 0.84 -0.75 4.35 4.52 1ux5A1 LEU 1619 HB2 -0.09 0.05 0.01 -0.04 1.64 1.56 1ux5A1 LEU 1619 HB3 -0.08 -0.05 0.14 -0.04 1.64 1.60 1ux5A1 LEU 1619 HG -0.07 0.11 0.05 -0.04 1.64 1.69 1ux5A1 LEU 1619 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 1ux5A1 LEU 1619 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.68 1ux5A1 ASN 1620 H -0.20 0.16 -0.28 -0.55 8.53 7.65 1ux5A1 ASN 1620 HA -0.34 0.16 1.00 -0.75 4.76 4.83 1ux5A1 ASN 1620 HB2 -0.66 0.30 0.14 -0.04 2.88 2.62 1ux5A1 ASN 1620 HB3 -1.14 -0.10 0.05 -0.04 2.79 1.56 1ux5A1 ASN 1620 HD21 -0.11 -0.07 -0.07 -0.04 7.03 6.73 1ux5A1 ASN 1620 HD22 -0.15 0.18 0.08 -0.04 7.74 7.80 1ux5A1 TYR 1621 H -0.22 0.57 0.15 -0.55 8.29 8.24 1ux5A1 TYR 1621 HA -0.34 0.14 0.81 -0.75 4.56 4.41 1ux5A1 TYR 1621 HB2 -0.71 -0.04 0.22 -0.04 3.06 2.49 1ux5A1 TYR 1621 HB3 -1.77 -0.10 0.17 -0.04 2.98 1.24 1ux5A1 TYR 1621 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.95 1ux5A1 TYR 1621 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.75 1ux5A1 PRO 1622 HA 0.04 0.05 0.41 -0.51 4.44 4.43 1ux5A1 PRO 1622 HB2 0.00 -0.03 -0.00 -0.04 2.28 2.21 1ux5A1 PRO 1622 HB3 -0.01 0.21 0.15 -0.04 2.02 2.33 1ux5A1 PRO 1622 HG2 -0.03 -0.11 0.03 -0.04 2.03 1.88 1ux5A1 PRO 1622 HG3 -0.04 0.09 -0.00 -0.04 2.03 2.04 1ux5A1 PRO 1622 HD2 -0.13 0.21 -0.37 -0.04 3.68 3.36 1ux5A1 PRO 1622 HD3 -0.10 0.23 -0.23 -0.04 3.65 3.50 1ux5A1 SER 1623 H 0.01 0.16 -0.17 -0.55 8.46 7.91 1ux5A1 SER 1623 HA 0.09 0.05 0.36 -0.75 4.49 4.23 1ux5A1 SER 1623 HB2 0.15 -0.02 0.01 -0.04 3.95 4.05 1ux5A1 SER 1623 HB3 0.07 0.04 0.09 -0.04 3.93 4.09 1ux5A1 PHE 1624 H 0.19 0.45 -0.26 -0.55 8.34 8.16 1ux5A1 PHE 1624 HA 0.12 -0.08 0.37 -0.75 4.62 4.28 1ux5A1 PHE 1624 HB2 0.20 0.24 0.10 -0.04 3.15 3.64 1ux5A1 PHE 1624 HB3 0.17 -0.07 0.01 -0.04 3.06 3.13 1ux5A1 PHE 1624 HD2 0.10 -0.07 -0.03 -0.04 7.28 7.23 1ux5A1 PHE 1624 HE2 -0.19 0.01 -0.03 -0.04 7.38 7.14 1ux5A1 PHE 1624 HZ -0.22 0.02 0.00 -0.04 7.32 7.09 1ux5A1 ASN 1625 H 0.26 0.60 -0.36 -0.55 8.53 8.49 1ux5A1 ASN 1625 HA 0.24 -0.01 0.36 -0.75 4.76 4.59 1ux5A1 ASN 1625 HB2 0.15 0.32 0.14 -0.04 2.88 3.45 1ux5A1 ASN 1625 HB3 0.07 -0.03 -0.02 -0.04 2.79 2.76 1ux5A1 ASN 1625 HD21 0.20 -0.01 0.02 -0.04 7.03 7.20 1ux5A1 ASN 1625 HD22 0.06 -0.01 0.02 -0.04 7.74 7.77 1ux5A1 ASP 1626 H 0.16 0.77 -0.32 -0.55 8.40 8.46 1ux5A1 ASP 1626 HA 0.00 0.04 0.44 -0.75 4.63 4.36 1ux5A1 ASP 1626 HB2 0.10 0.02 0.12 -0.04 2.71 2.91 1ux5A1 ASP 1626 HB3 0.04 -0.07 0.08 -0.04 2.70 2.71 1ux5A1 PHE 1627 H 0.28 0.48 -0.17 -0.55 8.34 8.38 1ux5A1 PHE 1627 HA -0.01 -0.02 0.29 -0.75 4.62 4.12 1ux5A1 PHE 1627 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.08 1ux5A1 PHE 1627 HB3 -0.02 0.05 0.06 -0.04 3.06 3.11 1ux5A1 PHE 1627 HD2 0.00 0.20 -0.12 -0.04 7.28 7.33 1ux5A1 PHE 1627 HE2 -0.28 -0.01 -0.09 -0.04 7.38 6.97 1ux5A1 PHE 1627 HZ -1.12 -0.01 -0.05 -0.04 7.32 6.10 1ux5A1 LEU 1628 H -0.79 0.41 -0.51 -0.55 8.37 6.94 1ux5A1 LEU 1628 HA -0.52 0.02 0.35 -0.75 4.35 3.44 1ux5A1 LEU 1628 HB2 -0.29 0.08 0.09 -0.04 1.64 1.48 1ux5A1 LEU 1628 HB3 -0.25 -0.03 0.01 -0.04 1.64 1.34 1ux5A1 LEU 1628 HG -1.19 -0.00 0.06 -0.04 1.64 0.46 1ux5A1 LEU 1628 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1ux5A1 LEU 1628 HD23 -0.53 -0.02 0.00 -0.04 0.89 0.30 1ux5A1 SER 1629 H -0.13 0.44 -0.00 -0.55 8.46 8.22 1ux5A1 SER 1629 HA -0.06 0.06 0.56 -0.75 4.49 4.30 1ux5A1 SER 1629 HB2 -0.03 0.00 0.11 -0.04 3.95 4.00 1ux5A1 SER 1629 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 1ux5A1 GLU 1630 H -0.02 0.51 0.00 -0.55 8.60 8.55 1ux5A1 GLU 1630 HA -0.01 0.01 0.32 -0.75 4.29 3.87 1ux5A1 GLU 1630 HB2 0.05 0.04 -0.02 -0.04 2.09 2.12 1ux5A1 GLU 1630 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1ux5A1 GLU 1630 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1ux5A1 GLU 1630 HG3 0.04 0.25 -0.69 -0.04 2.34 1.90 1ux5A1 LEU 1631 H -0.00 0.44 -0.60 -0.55 8.37 7.66 1ux5A1 LEU 1631 HA -0.02 0.18 0.92 -0.75 4.35 4.68 1ux5A1 LEU 1631 HB2 0.09 0.11 0.08 -0.04 1.64 1.87 1ux5A1 LEU 1631 HB3 0.04 -0.14 0.14 -0.04 1.64 1.64 1ux5A1 LEU 1631 HG 0.13 0.11 -0.05 -0.04 1.64 1.78 1ux5A1 LEU 1631 HD13 0.22 -0.03 -0.03 -0.04 0.93 1.04 1ux5A1 LEU 1631 HD23 -0.02 0.04 -0.28 -0.04 0.89 0.58 1ux5A1 GLU 1632 H -0.03 0.52 -0.22 -0.55 8.60 8.33 1ux5A1 GLU 1632 HA -0.02 0.04 0.51 -0.75 4.29 4.07 1ux5A1 GLU 1632 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 1ux5A1 GLU 1632 HB3 -0.03 -0.08 0.07 -0.04 1.99 1.92 1ux5A1 GLU 1632 HG2 -0.03 -0.05 0.11 -0.04 2.34 2.33 1ux5A1 GLU 1632 HG3 -0.03 0.35 0.23 -0.04 2.34 2.85 1ux5A1 PRO 1633 HA -0.07 0.03 0.38 -0.51 4.44 4.27 1ux5A1 PRO 1633 HB2 -0.10 0.00 -0.27 -0.04 2.28 1.87 1ux5A1 PRO 1633 HB3 -0.06 0.03 0.03 -0.04 2.02 1.97 1ux5A1 PRO 1633 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1ux5A1 PRO 1633 HG3 -0.04 0.09 0.06 -0.04 2.03 2.09 1ux5A1 PRO 1633 HD2 -0.03 0.12 0.05 -0.04 3.68 3.77 1ux5A1 PRO 1633 HD3 -0.04 0.11 0.08 -0.04 3.65 3.76 1ux5A1 VAL 1634 H -0.07 0.36 -0.65 -0.55 8.24 7.33 1ux5A1 VAL 1634 HA -0.30 0.02 0.49 -0.75 4.13 3.58 1ux5A1 VAL 1634 HB -0.00 0.22 0.07 -0.04 2.12 2.37 1ux5A1 VAL 1634 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 1ux5A1 VAL 1634 HG23 -0.13 -0.01 0.01 -0.04 0.95 0.78 1ux5A1 LEU 1635 H -0.03 0.38 -0.03 -0.55 8.37 8.14 1ux5A1 LEU 1635 HA 0.01 0.01 0.49 -0.75 4.35 4.10 1ux5A1 LEU 1635 HB2 -0.02 0.14 0.23 -0.04 1.64 1.95 1ux5A1 LEU 1635 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 1ux5A1 LEU 1635 HG 0.02 0.10 0.12 -0.04 1.64 1.84 1ux5A1 LEU 1635 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 1ux5A1 LEU 1635 HD23 0.04 -0.03 0.05 -0.04 0.89 0.91 1ux5A1 ASP 1636 H -0.06 0.41 -0.23 -0.55 8.40 7.98 1ux5A1 ASP 1636 HA -0.03 0.08 0.48 -0.75 4.63 4.40 1ux5A1 ASP 1636 HB2 -0.07 0.06 0.09 -0.04 2.71 2.76 1ux5A1 ASP 1636 HB3 -0.05 -0.03 -0.04 -0.04 2.70 2.54 1ux5A1 VAL 1637 H -0.14 0.44 -0.16 -0.55 8.24 7.83 1ux5A1 VAL 1637 HA -0.08 0.05 0.41 -0.75 4.13 3.75 1ux5A1 VAL 1637 HB -0.28 0.17 0.08 -0.04 2.12 2.05 1ux5A1 VAL 1637 HG13 -0.66 0.03 -0.11 -0.04 0.97 0.19 1ux5A1 VAL 1637 HG23 -0.14 -0.04 -0.07 -0.04 0.95 0.65 1ux5A1 VAL 1638 H -0.03 0.26 -0.69 -0.55 8.24 7.23 1ux5A1 VAL 1638 HA 0.09 -0.03 0.27 -0.75 4.13 3.70 1ux5A1 VAL 1638 HB 0.02 0.37 0.07 -0.04 2.12 2.54 1ux5A1 VAL 1638 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1ux5A1 VAL 1638 HG23 0.08 -0.00 0.01 -0.04 0.95 0.99 1ux5A1 LYS 1639 H 0.00 0.26 -0.45 -0.55 8.42 7.68 1ux5A1 LYS 1639 HA 0.03 0.13 0.71 -0.75 4.32 4.44 1ux5A1 LYS 1639 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 1ux5A1 LYS 1639 HB3 0.01 -0.05 0.20 -0.04 1.79 1.91 1ux5A1 LYS 1639 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.39 1ux5A1 LYS 1639 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 1ux5A1 LYS 1639 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1ux5A1 LYS 1639 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1ux5A1 LYS 1639 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1ux5A1 LYS 1639 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1ux5A1 VAL 1640 H 0.04 0.46 -0.46 -0.55 8.24 7.73 1ux5A1 VAL 1640 HA 0.01 0.09 0.86 -0.75 4.13 4.33 1ux5A1 VAL 1640 HB 0.00 0.16 0.08 -0.04 2.12 2.33 1ux5A1 VAL 1640 HG13 -0.02 -0.05 -0.26 -0.04 0.97 0.60 1ux5A1 VAL 1640 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 1ux5A1 SER 1641 H 0.01 0.18 0.09 -0.55 8.46 8.20 1ux5A1 SER 1641 HA 0.02 0.26 0.83 -0.75 4.49 4.85 1ux5A1 SER 1641 HB2 0.02 0.17 0.11 -0.04 3.95 4.22 1ux5A1 SER 1641 HB3 0.01 -0.05 0.27 -0.04 3.93 4.11 1ux5A1 ILE 1642 H -0.05 0.37 0.15 -0.55 8.25 8.16 1ux5A1 ILE 1642 HA -0.10 0.07 0.30 -0.75 4.18 3.69 1ux5A1 ILE 1642 HB -0.31 0.09 0.09 -0.04 1.89 1.71 1ux5A1 ILE 1642 HG12 -0.26 -0.02 -0.03 -0.04 1.49 1.13 1ux5A1 ILE 1642 HG13 -0.21 -0.01 0.07 -0.04 1.21 1.01 1ux5A1 ILE 1642 HG23 -0.53 0.02 -0.07 -0.04 0.93 0.31 1ux5A1 ILE 1642 HD13 -0.77 0.02 -0.04 -0.04 0.88 0.04 1ux5A1 GLU 1643 H -0.05 0.02 -0.45 -0.55 8.60 7.57 1ux5A1 GLU 1643 HA -0.04 0.14 0.43 -0.75 4.29 4.06 1ux5A1 GLU 1643 HB2 -0.01 0.05 0.06 -0.04 2.09 2.14 1ux5A1 GLU 1643 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.95 1ux5A1 GLU 1643 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1ux5A1 GLU 1643 HG3 0.01 0.00 -0.22 -0.04 2.34 2.09 1ux5A1 GLN 1644 H -0.01 0.04 -0.06 -0.55 8.47 7.90 1ux5A1 GLN 1644 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1ux5A1 GLN 1644 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 1ux5A1 GLN 1644 HB3 -0.00 0.04 0.19 -0.04 2.02 2.21 1ux5A1 GLN 1644 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1ux5A1 GLN 1644 HG3 0.00 0.02 -0.19 -0.04 2.39 2.18 1ux5A1 GLN 1644 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1ux5A1 GLN 1644 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1ux5A1 LEU 1645 H -0.03 0.66 -0.11 -0.55 8.37 8.35 1ux5A1 LEU 1645 HA -0.03 0.02 0.33 -0.75 4.35 3.92 1ux5A1 LEU 1645 HB2 -0.04 0.00 0.00 -0.04 1.64 1.56 1ux5A1 LEU 1645 HB3 -0.06 0.04 0.08 -0.04 1.64 1.65 1ux5A1 LEU 1645 HG -0.05 0.01 -0.24 -0.04 1.64 1.32 1ux5A1 LEU 1645 HD13 -0.06 0.01 0.04 -0.04 0.93 0.87 1ux5A1 LEU 1645 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.68 1ux5A1 VAL 1646 H -0.04 0.54 -0.17 -0.55 8.24 8.02 1ux5A1 VAL 1646 HA -0.02 -0.01 0.39 -0.75 4.13 3.74 1ux5A1 VAL 1646 HB -0.03 0.13 0.22 -0.04 2.12 2.40 1ux5A1 VAL 1646 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1ux5A1 VAL 1646 HG23 -0.05 0.01 0.08 -0.04 0.95 0.96 1ux5A1 ASN 1647 H -0.00 0.51 -0.13 -0.55 8.53 8.37 1ux5A1 ASN 1647 HA 0.02 -0.02 0.45 -0.75 4.76 4.46 1ux5A1 ASN 1647 HB2 0.01 0.12 0.17 -0.04 2.88 3.13 1ux5A1 ASN 1647 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 1ux5A1 ASN 1647 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1ux5A1 ASN 1647 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.59 1ux5A1 ASP 1648 H 0.01 0.72 -0.06 -0.55 8.40 8.52 1ux5A1 ASP 1648 HA 0.05 -0.05 0.35 -0.75 4.63 4.23 1ux5A1 ASP 1648 HB2 -0.00 0.17 0.14 -0.04 2.71 2.97 1ux5A1 ASP 1648 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 1ux5A1 CYS 1649 H 0.02 0.50 -0.27 -0.55 8.50 8.20 1ux5A1 CYS 1649 HA 0.10 0.01 0.54 -0.75 4.58 4.48 1ux5A1 CYS 1649 HB2 0.06 -0.06 0.02 -0.04 2.97 2.96 1ux5A1 CYS 1649 HB3 0.00 0.00 0.09 -0.04 2.97 3.03 1ux5A1 LYS 1650 H 0.05 0.48 0.02 -0.55 8.42 8.42 1ux5A1 LYS 1650 HA 0.06 -0.02 0.36 -0.75 4.32 3.96 1ux5A1 LYS 1650 HB2 0.04 0.11 0.23 -0.04 1.87 2.20 1ux5A1 LYS 1650 HB3 0.03 -0.05 0.08 -0.04 1.79 1.80 1ux5A1 LYS 1650 HG2 0.03 -0.05 0.07 -0.04 1.46 1.47 1ux5A1 LYS 1650 HG3 0.03 0.33 0.16 -0.04 1.46 1.93 1ux5A1 LYS 1650 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1ux5A1 LYS 1650 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1ux5A1 LYS 1650 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1ux5A1 LYS 1650 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 1ux5A1 ASP 1651 H 0.06 0.73 -0.07 -0.55 8.40 8.58 1ux5A1 ASP 1651 HA 0.03 -0.05 0.31 -0.75 4.63 4.17 1ux5A1 ASP 1651 HB2 0.08 0.12 0.08 -0.04 2.71 2.95 1ux5A1 ASP 1651 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 1ux5A1 PHE 1652 H 0.21 0.60 -0.27 -0.55 8.34 8.34 1ux5A1 PHE 1652 HA 0.03 -0.05 0.39 -0.75 4.62 4.24 1ux5A1 PHE 1652 HB2 0.04 0.09 0.19 -0.04 3.15 3.43 1ux5A1 PHE 1652 HB3 0.04 0.12 0.30 -0.04 3.06 3.49 1ux5A1 PHE 1652 HD2 0.07 -0.00 -0.02 -0.04 7.28 7.29 1ux5A1 PHE 1652 HE2 0.13 -0.04 -0.10 -0.04 7.38 7.32 1ux5A1 PHE 1652 HZ 0.25 0.04 0.03 -0.04 7.32 7.60 1ux5A1 SER 1653 H 0.19 0.72 0.07 -0.55 8.46 8.90 1ux5A1 SER 1653 HA -0.08 -0.04 0.38 -0.75 4.49 3.99 1ux5A1 SER 1653 HB2 0.05 0.07 0.14 -0.04 3.95 4.16 1ux5A1 SER 1653 HB3 0.03 -0.06 0.02 -0.04 3.93 3.87 1ux5A1 GLN 1654 H 0.01 0.92 -0.01 -0.55 8.47 8.84 1ux5A1 GLN 1654 HA -0.02 -0.05 0.37 -0.75 4.36 3.91 1ux5A1 GLN 1654 HB2 0.01 0.05 0.05 -0.04 2.15 2.21 1ux5A1 GLN 1654 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1ux5A1 GLN 1654 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 1ux5A1 GLN 1654 HG3 -0.01 -0.05 -0.12 -0.04 2.39 2.17 1ux5A1 GLN 1654 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1ux5A1 GLN 1654 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.60 1ux5A1 SER 1655 H -0.06 0.86 -0.08 -0.55 8.46 8.64 1ux5A1 SER 1655 HA -0.05 -0.06 0.40 -0.75 4.49 4.02 1ux5A1 SER 1655 HB2 -0.08 -0.07 0.04 -0.04 3.95 3.81 1ux5A1 SER 1655 HB3 -0.05 0.02 0.13 -0.04 3.93 4.00 1ux5A1 ILE 1656 H -0.22 0.53 -0.08 -0.55 8.25 7.93 1ux5A1 ILE 1656 HA -0.17 -0.03 0.34 -0.75 4.18 3.57 1ux5A1 ILE 1656 HB -0.19 0.17 0.14 -0.04 1.89 1.96 1ux5A1 ILE 1656 HG12 -0.36 -0.07 0.01 -0.04 1.49 1.03 1ux5A1 ILE 1656 HG13 -0.57 0.26 0.08 -0.04 1.21 0.94 1ux5A1 ILE 1656 HG23 -0.17 -0.03 -0.15 -0.04 0.93 0.54 1ux5A1 ILE 1656 HD13 -0.42 -0.08 -0.24 -0.04 0.88 0.10 1ux5A1 VAL 1657 H -0.09 0.67 -0.16 -0.55 8.24 8.12 1ux5A1 VAL 1657 HA -0.05 -0.02 0.41 -0.75 4.13 3.71 1ux5A1 VAL 1657 HB -0.04 0.16 0.26 -0.04 2.12 2.46 1ux5A1 VAL 1657 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1ux5A1 VAL 1657 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 1ux5A1 ASN 1658 H -0.04 0.77 0.10 -0.55 8.53 8.81 1ux5A1 ASN 1658 HA -0.02 -0.06 0.37 -0.75 4.76 4.29 1ux5A1 ASN 1658 HB2 -0.04 0.15 0.15 -0.04 2.88 3.10 1ux5A1 ASN 1658 HB3 -0.02 -0.09 0.02 -0.04 2.79 2.65 1ux5A1 ASN 1658 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.88 1ux5A1 ASN 1658 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 1ux5A1 VAL 1659 H -0.06 0.66 -0.20 -0.55 8.24 8.08 1ux5A1 VAL 1659 HA -0.04 -0.04 0.36 -0.75 4.13 3.66 1ux5A1 VAL 1659 HB -0.08 0.15 0.13 -0.04 2.12 2.28 1ux5A1 VAL 1659 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1ux5A1 VAL 1659 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 1ux5A1 GLU 1660 H -0.06 0.58 -0.14 -0.55 8.60 8.44 1ux5A1 GLU 1660 HA -0.04 -0.02 0.36 -0.75 4.29 3.83 1ux5A1 GLU 1660 HB2 -0.04 0.21 0.22 -0.04 2.09 2.44 1ux5A1 GLU 1660 HB3 -0.04 -0.08 0.03 -0.04 1.99 1.86 1ux5A1 GLU 1660 HG2 -0.06 -0.09 0.03 -0.04 2.34 2.18 1ux5A1 GLU 1660 HG3 -0.08 0.35 0.11 -0.04 2.34 2.68 1ux5A1 ARG 1661 H -0.03 0.47 -0.21 -0.55 8.46 8.14 1ux5A1 ARG 1661 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1ux5A1 ARG 1661 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 1ux5A1 ARG 1661 HB3 -0.01 0.10 0.21 -0.04 1.80 2.05 1ux5A1 ARG 1661 HG2 -0.00 -0.05 -0.28 -0.04 1.67 1.30 1ux5A1 ARG 1661 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.57 1ux5A1 ARG 1661 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1ux5A1 ARG 1661 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1ux5A1 SER 1662 H -0.01 0.68 0.09 -0.55 8.46 8.68 1ux5A1 SER 1662 HA 0.02 -0.15 0.39 -0.75 4.49 4.00 1ux5A1 SER 1662 HB2 0.03 -0.16 0.06 -0.04 3.95 3.84 1ux5A1 SER 1662 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 1ux5A1 VAL 1663 H -0.00 0.46 -0.64 -0.55 8.24 7.51 1ux5A1 VAL 1663 HA 0.04 0.06 0.30 -0.75 4.13 3.77 1ux5A1 VAL 1663 HB -0.01 0.13 0.09 -0.04 2.12 2.29 1ux5A1 VAL 1663 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1ux5A1 VAL 1663 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.89 1ux5A1 GLU 1664 H -0.01 0.47 -0.01 -0.55 8.60 8.50 1ux5A1 GLU 1664 HA -0.01 0.17 0.89 -0.75 4.29 4.58 1ux5A1 GLU 1664 HB2 -0.01 0.04 0.18 -0.04 2.09 2.25 1ux5A1 GLU 1664 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 1ux5A1 GLU 1664 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1ux5A1 GLU 1664 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.34 1ux5A1 ILE 1665 H -0.00 0.54 0.13 -0.55 8.25 8.36 1ux5A1 ILE 1665 HA -0.01 0.14 0.57 -0.75 4.18 4.12 1ux5A1 ILE 1665 HB -0.01 -0.04 0.18 -0.04 1.89 1.98 1ux5A1 ILE 1665 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.37 1ux5A1 ILE 1665 HG13 -0.00 -0.03 -0.31 -0.04 1.21 0.83 1ux5A1 ILE 1665 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 1ux5A1 ILE 1665 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1ux5A1 GLY 1666 H 0.01 0.24 0.00 -0.55 8.43 8.14 1ux5A1 GLY 1666 HA2 0.02 0.26 0.92 -0.51 4.01 4.69 1ux5A1 GLY 1666 HA3 0.02 -0.11 0.45 -0.51 4.01 3.86 1ux5A1 ASN 1667 H 0.06 0.12 0.20 -0.55 8.53 8.36 1ux5A1 ASN 1667 HA 0.06 0.11 0.42 -0.75 4.76 4.60 1ux5A1 ASN 1667 HB2 0.14 -0.11 0.14 -0.04 2.88 3.01 1ux5A1 ASN 1667 HB3 0.23 0.16 0.32 -0.04 2.79 3.46 1ux5A1 ASN 1667 HD21 0.06 0.00 0.08 -0.04 7.03 7.13 1ux5A1 ASN 1667 HD22 0.08 -0.12 0.09 -0.04 7.74 7.76 1ux5A1 LEU 1668 H 0.07 0.27 -0.80 -0.55 8.37 7.37 1ux5A1 LEU 1668 HA 0.40 0.22 0.84 -0.75 4.35 5.05 1ux5A1 LEU 1668 HB2 0.10 0.05 -0.39 -0.04 1.64 1.36 1ux5A1 LEU 1668 HB3 0.22 -0.04 0.05 -0.04 1.64 1.83 1ux5A1 LEU 1668 HG 0.13 -0.13 -0.38 -0.04 1.64 1.22 1ux5A1 LEU 1668 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1ux5A1 LEU 1668 HD23 0.15 0.05 -0.11 -0.04 0.89 0.94 1ux5A1 SER 1669 H -0.00 0.53 0.04 -0.55 8.46 8.48 1ux5A1 SER 1669 HA -0.02 0.36 0.64 -0.75 4.49 4.72 1ux5A1 SER 1669 HB2 -0.03 0.02 -0.17 -0.04 3.95 3.73 1ux5A1 SER 1669 HB3 -0.01 -0.16 -0.62 -0.04 3.93 3.09 1ux5A1 ASP 1670 H -0.14 0.15 -0.15 -0.55 8.40 7.71 1ux5A1 ASP 1670 HA -0.19 0.10 0.60 -0.75 4.63 4.40 1ux5A1 ASP 1670 HB2 -0.11 0.05 0.02 -0.04 2.71 2.63 1ux5A1 ASP 1670 HB3 -0.20 0.05 0.13 -0.04 2.70 2.64 1ux5A1 SER 1671 H -0.30 0.30 0.09 -0.55 8.46 8.01 1ux5A1 SER 1671 HA -1.65 0.14 0.43 -0.75 4.49 2.65 1ux5A1 SER 1671 HB2 -0.13 0.01 0.06 -0.04 3.95 3.85 1ux5A1 SER 1671 HB3 -0.18 0.06 0.09 -0.04 3.93 3.86 1ux5A1 SER 1672 H -0.26 0.07 -0.27 -0.55 8.46 7.45 1ux5A1 SER 1672 HA -0.08 0.28 0.64 -0.75 4.49 4.58 1ux5A1 SER 1672 HB2 -0.04 0.04 0.11 -0.04 3.95 4.02 1ux5A1 SER 1672 HB3 -0.07 0.01 0.03 -0.04 3.93 3.85 1ux5A1 LYS 1673 H -0.39 0.22 -0.38 -0.55 8.42 7.31 1ux5A1 LYS 1673 HA -0.02 0.02 0.61 -0.75 4.32 4.17 1ux5A1 LYS 1673 HB2 -0.13 -0.12 0.03 -0.04 1.87 1.61 1ux5A1 LYS 1673 HB3 -0.32 0.27 0.06 -0.04 1.79 1.77 1ux5A1 LYS 1673 HG2 0.05 0.02 0.02 -0.04 1.46 1.50 1ux5A1 LYS 1673 HG3 0.04 -0.05 0.09 -0.04 1.46 1.50 1ux5A1 LYS 1673 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1ux5A1 LYS 1673 HD3 -0.02 0.10 0.02 -0.04 1.68 1.74 1ux5A1 LYS 1673 HE2 0.18 -0.01 -0.02 -0.04 2.99 3.10 1ux5A1 LYS 1673 HE3 0.08 -0.05 0.04 -0.04 2.99 3.03 1ux5A1 PHE 1674 H -0.24 0.05 -0.58 -0.55 8.34 7.01 1ux5A1 PHE 1674 HA -0.31 0.07 0.49 -0.75 4.62 4.12 1ux5A1 PHE 1674 HB2 -0.07 0.24 -0.03 -0.04 3.15 3.25 1ux5A1 PHE 1674 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 1ux5A1 PHE 1674 HD2 -0.73 0.06 -0.10 -0.04 7.28 6.47 1ux5A1 PHE 1674 HE2 -0.31 0.10 0.02 -0.04 7.38 7.15 1ux5A1 PHE 1674 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.16 1ux5A1 HIS 1675 H 0.33 0.03 0.13 -0.55 8.41 8.36 1ux5A1 HIS 1675 HA -0.35 0.19 0.52 -0.75 4.63 4.23 1ux5A1 HIS 1675 HB2 -0.30 0.13 0.09 -0.04 3.26 3.14 1ux5A1 HIS 1675 HB3 -0.16 -0.13 0.12 -0.04 3.20 2.99 1ux5A1 HIS 1675 HD2 -0.90 0.16 0.01 -0.04 6.97 6.19 1ux5A1 HIS 1675 HE1 -0.38 -0.03 -0.00 -0.04 7.75 7.29 1ux5A1 PRO 1676 HA 0.07 0.21 0.31 -0.51 4.44 4.52 1ux5A1 PRO 1676 HB2 0.00 -0.11 -0.01 -0.04 2.28 2.13 1ux5A1 PRO 1676 HB3 0.07 0.00 -0.07 -0.04 2.02 1.98 1ux5A1 PRO 1676 HG2 0.26 -0.07 -0.28 -0.04 2.03 1.91 1ux5A1 PRO 1676 HG3 0.15 0.31 -0.14 -0.04 2.03 2.31 1ux5A1 PRO 1676 HD2 -1.95 -0.00 0.15 -0.04 3.68 1.84 1ux5A1 PRO 1676 HD3 -0.32 0.31 0.23 -0.04 3.65 3.84 1ux5A1 LEU 1677 H 0.63 0.02 -0.34 -0.55 8.37 8.14 1ux5A1 LEU 1677 HA 0.02 0.17 0.54 -0.75 4.35 4.32 1ux5A1 LEU 1677 HB2 -0.40 -0.01 -0.05 -0.04 1.64 1.14 1ux5A1 LEU 1677 HB3 -0.13 0.01 0.02 -0.04 1.64 1.50 1ux5A1 LEU 1677 HG 0.14 -0.09 -0.04 -0.04 1.64 1.61 1ux5A1 LEU 1677 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1ux5A1 LEU 1677 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1ux5A1 ASP 1678 H 0.04 0.24 -0.35 -0.55 8.40 7.79 1ux5A1 ASP 1678 HA -0.07 0.11 0.48 -0.75 4.63 4.39 1ux5A1 ASP 1678 HB2 0.02 -0.09 0.13 -0.04 2.71 2.72 1ux5A1 ASP 1678 HB3 0.05 0.14 0.15 -0.04 2.70 3.00 1ux5A1 LYS 1679 H -0.04 0.48 0.18 -0.55 8.42 8.49 1ux5A1 LYS 1679 HA 0.01 0.14 0.79 -0.75 4.32 4.51 1ux5A1 LYS 1679 HB2 0.01 -0.14 0.20 -0.04 1.87 1.90 1ux5A1 LYS 1679 HB3 0.02 0.08 -0.01 -0.04 1.79 1.84 1ux5A1 LYS 1679 HG2 -0.01 0.20 -0.08 -0.04 1.46 1.53 1ux5A1 LYS 1679 HG3 -0.00 0.11 0.06 -0.04 1.46 1.58 1ux5A1 LYS 1679 HD2 0.01 0.08 0.18 -0.04 1.69 1.91 1ux5A1 LYS 1679 HD3 0.01 -0.08 0.05 -0.04 1.68 1.63 1ux5A1 LYS 1679 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1ux5A1 LYS 1679 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1ux5A1 VAL 1680 H -0.13 0.18 0.02 -0.55 8.24 7.76 1ux5A1 VAL 1680 HA -0.05 0.15 0.46 -0.75 4.13 3.95 1ux5A1 VAL 1680 HB -0.10 0.01 0.07 -0.04 2.12 2.06 1ux5A1 VAL 1680 HG13 -0.15 0.01 0.08 -0.04 0.97 0.88 1ux5A1 VAL 1680 HG23 -0.21 0.02 0.05 -0.04 0.95 0.77 1ux5A1 LEU 1681 H -0.02 0.16 -0.08 -0.55 8.37 7.89 1ux5A1 LEU 1681 HA 0.01 -0.03 0.36 -0.75 4.35 3.93 1ux5A1 LEU 1681 HB2 0.08 0.04 0.02 -0.04 1.64 1.75 1ux5A1 LEU 1681 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 1ux5A1 LEU 1681 HG 0.19 -0.06 0.06 -0.04 1.64 1.79 1ux5A1 LEU 1681 HD13 0.20 0.06 0.02 -0.04 0.93 1.17 1ux5A1 LEU 1681 HD23 0.08 -0.00 0.00 -0.04 0.89 0.93 1ux5A1 ILE 1682 H 0.02 0.14 -0.35 -0.55 8.25 7.51 1ux5A1 ILE 1682 HA 0.01 0.04 0.36 -0.75 4.18 3.84 1ux5A1 ILE 1682 HB 0.02 -0.03 0.08 -0.04 1.89 1.92 1ux5A1 ILE 1682 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 1ux5A1 ILE 1682 HG13 0.01 -0.03 0.09 -0.04 1.21 1.24 1ux5A1 ILE 1682 HG23 0.01 0.06 -0.00 -0.04 0.93 0.95 1ux5A1 ILE 1682 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1ux5A1 LYS 1683 H -0.00 0.28 -0.41 -0.55 8.42 7.73 1ux5A1 LYS 1683 HA 0.00 0.08 0.61 -0.75 4.32 4.26 1ux5A1 LYS 1683 HB2 -0.00 0.08 0.13 -0.04 1.87 2.03 1ux5A1 LYS 1683 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 1ux5A1 LYS 1683 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 1ux5A1 LYS 1683 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 1ux5A1 LYS 1683 HD2 -0.01 -0.03 -0.13 -0.04 1.69 1.48 1ux5A1 LYS 1683 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1ux5A1 LYS 1683 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1ux5A1 LYS 1683 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1ux5A1 THR 1684 H -0.02 0.78 0.22 -0.55 8.28 8.71 1ux5A1 THR 1684 HA -0.03 0.00 0.39 -0.75 4.39 4.00 1ux5A1 THR 1684 HB -0.02 -0.07 0.04 -0.04 4.32 4.22 1ux5A1 THR 1684 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1ux5A1 LEU 1685 H -0.01 0.33 0.07 -0.55 8.37 8.22 1ux5A1 LEU 1685 HA -0.03 -0.06 0.34 -0.75 4.35 3.84 1ux5A1 LEU 1685 HB2 -0.00 0.23 0.12 -0.04 1.64 1.95 1ux5A1 LEU 1685 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1ux5A1 LEU 1685 HG 0.01 0.01 0.04 -0.04 1.64 1.65 1ux5A1 LEU 1685 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1ux5A1 LEU 1685 HD23 0.01 -0.02 0.12 -0.04 0.89 0.96 1ux5A1 PRO 1686 HA -0.02 0.02 0.44 -0.51 4.44 4.37 1ux5A1 PRO 1686 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1ux5A1 PRO 1686 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.03 1ux5A1 PRO 1686 HG2 -0.00 0.19 0.08 -0.04 2.03 2.25 1ux5A1 PRO 1686 HG3 -0.00 -0.06 0.04 -0.04 2.03 1.96 1ux5A1 PRO 1686 HD2 -0.01 0.45 -0.55 -0.04 3.68 3.53 1ux5A1 PRO 1686 HD3 -0.01 0.14 -0.15 -0.04 3.65 3.59 1ux5A1 VAL 1687 H -0.03 0.52 -0.35 -0.55 8.24 7.82 1ux5A1 VAL 1687 HA -0.05 0.07 0.78 -0.75 4.13 4.17 1ux5A1 VAL 1687 HB -0.04 0.25 0.22 -0.04 2.12 2.51 1ux5A1 VAL 1687 HG13 -0.13 -0.05 -0.12 -0.04 0.97 0.63 1ux5A1 VAL 1687 HG23 0.04 -0.01 0.01 -0.04 0.95 0.96 1ux5A1 LEU 1688 H -0.08 0.44 0.05 -0.55 8.37 8.23 1ux5A1 LEU 1688 HA -0.19 -0.05 0.37 -0.75 4.35 3.72 1ux5A1 LEU 1688 HB2 -0.07 0.17 0.14 -0.04 1.64 1.84 1ux5A1 LEU 1688 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1ux5A1 LEU 1688 HG -0.10 0.01 0.01 -0.04 1.64 1.52 1ux5A1 LEU 1688 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 1ux5A1 LEU 1688 HD23 -0.12 -0.03 0.01 -0.04 0.89 0.71 1ux5A1 PRO 1689 HA -0.08 -0.01 0.42 -0.51 4.44 4.27 1ux5A1 PRO 1689 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.19 1ux5A1 PRO 1689 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1ux5A1 PRO 1689 HG2 -0.05 0.08 -0.02 -0.04 2.03 1.99 1ux5A1 PRO 1689 HG3 -0.04 0.07 0.02 -0.04 2.03 2.04 1ux5A1 PRO 1689 HD2 -0.07 0.16 -0.39 -0.04 3.68 3.34 1ux5A1 PRO 1689 HD3 -0.06 0.11 0.08 -0.04 3.65 3.74 1ux5A1 GLU 1690 H -0.11 0.42 -0.22 -0.55 8.60 8.14 1ux5A1 GLU 1690 HA -0.06 0.02 0.53 -0.75 4.29 4.03 1ux5A1 GLU 1690 HB2 -0.09 0.15 0.15 -0.04 2.09 2.26 1ux5A1 GLU 1690 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1ux5A1 GLU 1690 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 1ux5A1 GLU 1690 HG3 -0.04 0.00 0.08 -0.04 2.34 2.34 1ux5A1 ALA 1691 H -0.39 0.55 -0.04 -0.55 8.40 7.96 1ux5A1 ALA 1691 HA -0.68 0.00 0.47 -0.75 4.34 3.38 1ux5A1 ALA 1691 HB3 -0.68 0.03 0.08 -0.04 1.41 0.79 1ux5A1 ARG 1692 H -0.19 0.83 0.06 -0.55 8.46 8.61 1ux5A1 ARG 1692 HA -0.10 -0.02 0.39 -0.75 4.34 3.85 1ux5A1 ARG 1692 HB2 -0.09 0.01 0.06 -0.04 1.90 1.83 1ux5A1 ARG 1692 HB3 -0.08 0.12 0.14 -0.04 1.80 1.93 1ux5A1 ARG 1692 HG2 -0.04 0.03 -0.24 -0.04 1.67 1.38 1ux5A1 ARG 1692 HG3 -0.04 -0.10 -0.02 -0.04 1.67 1.48 1ux5A1 ARG 1692 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.14 1ux5A1 ARG 1692 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1ux5A1 LYS 1693 H -0.08 0.54 -0.34 -0.55 8.42 7.98 1ux5A1 LYS 1693 HA -0.02 -0.04 0.37 -0.75 4.32 3.87 1ux5A1 LYS 1693 HB2 -0.04 0.17 0.20 -0.04 1.87 2.15 1ux5A1 LYS 1693 HB3 -0.05 0.16 0.17 -0.04 1.79 2.03 1ux5A1 LYS 1693 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.29 1ux5A1 LYS 1693 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.41 1ux5A1 LYS 1693 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 1ux5A1 LYS 1693 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 1ux5A1 LYS 1693 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1ux5A1 LYS 1693 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1ux5A1 LYS 1694 H -0.05 0.50 -0.18 -0.55 8.42 8.13 1ux5A1 LYS 1694 HA -0.25 -0.01 0.46 -0.75 4.32 3.76 1ux5A1 LYS 1694 HB2 0.16 0.14 0.17 -0.04 1.87 2.29 1ux5A1 LYS 1694 HB3 -0.40 -0.08 0.05 -0.04 1.79 1.31 1ux5A1 LYS 1694 HG2 -0.01 0.24 0.11 -0.04 1.46 1.77 1ux5A1 LYS 1694 HG3 0.07 -0.05 0.00 -0.04 1.46 1.45 1ux5A1 LYS 1694 HD2 -1.44 -0.04 0.03 -0.04 1.69 0.20 1ux5A1 LYS 1694 HD3 -0.40 -0.03 -0.00 -0.04 1.68 1.20 1ux5A1 LYS 1694 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1ux5A1 LYS 1694 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.93 1ux5A1 GLY 1695 H 0.09 0.56 -0.20 -0.55 8.43 8.33 1ux5A1 GLY 1695 HA2 0.47 -0.04 0.40 -0.51 4.01 4.34 1ux5A1 GLY 1695 HA3 0.14 0.05 0.33 -0.51 4.01 4.02 1ux5A1 ASP 1696 H 0.05 0.66 -0.01 -0.55 8.40 8.55 1ux5A1 ASP 1696 HA 0.05 -0.03 0.38 -0.75 4.63 4.28 1ux5A1 ASP 1696 HB2 0.02 0.09 0.12 -0.04 2.71 2.91 1ux5A1 ASP 1696 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1ux5A1 LEU 1697 H 0.05 0.60 -0.11 -0.55 8.37 8.37 1ux5A1 LEU 1697 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 1ux5A1 LEU 1697 HB2 0.06 0.14 0.23 -0.04 1.64 2.03 1ux5A1 LEU 1697 HB3 0.19 -0.04 -0.02 -0.04 1.64 1.72 1ux5A1 LEU 1697 HG 0.03 0.00 0.08 -0.04 1.64 1.70 1ux5A1 LEU 1697 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.80 1ux5A1 LEU 1697 HD23 0.07 -0.02 0.02 -0.04 0.89 0.91 1ux5A1 LEU 1698 H 0.23 0.64 -0.11 -0.55 8.37 8.58 1ux5A1 LEU 1698 HA 0.09 -0.04 0.41 -0.75 4.35 4.06 1ux5A1 LEU 1698 HB2 0.33 0.15 0.19 -0.04 1.64 2.27 1ux5A1 LEU 1698 HB3 0.17 0.11 0.21 -0.04 1.64 2.08 1ux5A1 LEU 1698 HG -0.17 0.00 0.02 -0.04 1.64 1.45 1ux5A1 LEU 1698 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 1ux5A1 LEU 1698 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1ux5A1 GLU 1699 H 0.11 0.72 -0.03 -0.55 8.60 8.85 1ux5A1 GLU 1699 HA 0.05 -0.08 0.34 -0.75 4.29 3.85 1ux5A1 GLU 1699 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 1ux5A1 GLU 1699 HB3 0.05 0.10 0.16 -0.04 1.99 2.26 1ux5A1 GLU 1699 HG2 0.03 -0.05 -0.07 -0.04 2.34 2.21 1ux5A1 GLU 1699 HG3 0.05 -0.05 0.02 -0.04 2.34 2.31 1ux5A1 ASP 1700 H 0.05 0.70 -0.11 -0.55 8.40 8.49 1ux5A1 ASP 1700 HA 0.03 -0.05 0.39 -0.75 4.63 4.24 1ux5A1 ASP 1700 HB2 0.04 0.22 0.19 -0.04 2.71 3.12 1ux5A1 ASP 1700 HB3 0.03 -0.07 0.03 -0.04 2.70 2.64 1ux5A1 GLU 1701 H 0.04 0.54 -0.08 -0.55 8.60 8.55 1ux5A1 GLU 1701 HA 0.01 -0.00 0.44 -0.75 4.29 3.99 1ux5A1 GLU 1701 HB2 0.00 0.10 0.21 -0.04 2.09 2.36 1ux5A1 GLU 1701 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.90 1ux5A1 GLU 1701 HG2 0.04 0.21 0.08 -0.04 2.34 2.63 1ux5A1 GLU 1701 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 1ux5A1 VAL 1702 H 0.01 0.73 0.06 -0.55 8.24 8.49 1ux5A1 VAL 1702 HA -0.01 -0.05 0.42 -0.75 4.13 3.73 1ux5A1 VAL 1702 HB 0.01 0.14 0.18 -0.04 2.12 2.41 1ux5A1 VAL 1702 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1ux5A1 VAL 1702 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1ux5A1 LYS 1703 H 0.02 0.82 -0.05 -0.55 8.42 8.65 1ux5A1 LYS 1703 HA 0.02 -0.06 0.37 -0.75 4.32 3.88 1ux5A1 LYS 1703 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 1ux5A1 LYS 1703 HB3 0.02 -0.06 0.01 -0.04 1.79 1.72 1ux5A1 LYS 1703 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1ux5A1 LYS 1703 HG3 0.02 0.13 0.04 -0.04 1.46 1.61 1ux5A1 LYS 1703 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1ux5A1 LYS 1703 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1ux5A1 LYS 1703 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ux5A1 LYS 1703 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 1ux5A1 LEU 1704 H 0.02 0.52 -0.24 -0.55 8.37 8.11 1ux5A1 LEU 1704 HA 0.02 -0.01 0.49 -0.75 4.35 4.09 1ux5A1 LEU 1704 HB2 0.02 0.21 0.27 -0.04 1.64 2.09 1ux5A1 LEU 1704 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 1ux5A1 LEU 1704 HG 0.02 0.17 0.11 -0.04 1.64 1.89 1ux5A1 LEU 1704 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1ux5A1 LEU 1704 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 1ux5A1 THR 1705 H 0.01 0.65 0.05 -0.55 8.28 8.44 1ux5A1 THR 1705 HA 0.04 -0.01 0.40 -0.75 4.39 4.07 1ux5A1 THR 1705 HB -0.01 0.09 0.21 -0.04 4.32 4.57 1ux5A1 THR 1705 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1ux5A1 ILE 1706 H 0.01 0.75 -0.02 -0.55 8.25 8.44 1ux5A1 ILE 1706 HA 0.04 -0.08 0.34 -0.75 4.18 3.73 1ux5A1 ILE 1706 HB 0.02 0.16 0.17 -0.04 1.89 2.20 1ux5A1 ILE 1706 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 1ux5A1 ILE 1706 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.17 1ux5A1 ILE 1706 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 1ux5A1 ILE 1706 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 1ux5A1 MET 1707 H 0.04 0.54 -0.22 -0.55 8.47 8.28 1ux5A1 MET 1707 HA 0.05 -0.06 0.36 -0.75 4.52 4.11 1ux5A1 MET 1707 HB2 0.03 0.18 0.24 -0.04 2.15 2.56 1ux5A1 MET 1707 HB3 0.03 0.09 0.21 -0.04 2.03 2.32 1ux5A1 MET 1707 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 1ux5A1 MET 1707 HG3 0.03 -0.07 0.04 -0.04 2.56 2.52 1ux5A1 MET 1707 HE3 0.03 0.02 0.04 -0.04 2.10 2.14 1ux5A1 GLU 1708 H 0.06 0.56 -0.01 -0.55 8.60 8.66 1ux5A1 GLU 1708 HA 0.03 -0.01 0.36 -0.75 4.29 3.93 1ux5A1 GLU 1708 HB2 0.07 0.05 0.16 -0.04 2.09 2.34 1ux5A1 GLU 1708 HB3 0.05 -0.03 0.02 -0.04 1.99 1.98 1ux5A1 GLU 1708 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 1ux5A1 GLU 1708 HG3 0.03 0.00 0.09 -0.04 2.34 2.43 1ux5A1 PHE 1709 H 0.19 0.77 -0.02 -0.55 8.34 8.73 1ux5A1 PHE 1709 HA -0.03 -0.01 0.39 -0.75 4.62 4.21 1ux5A1 PHE 1709 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1ux5A1 PHE 1709 HB3 -0.06 0.10 0.20 -0.04 3.06 3.27 1ux5A1 PHE 1709 HD2 -0.04 0.03 -0.02 -0.04 7.28 7.20 1ux5A1 PHE 1709 HE2 -0.53 -0.03 -0.02 -0.04 7.38 6.77 1ux5A1 PHE 1709 HZ -0.30 0.17 0.08 -0.04 7.32 7.23 1ux5A1 GLU 1710 H 0.15 0.74 0.09 -0.55 8.60 9.04 1ux5A1 GLU 1710 HA -0.42 -0.07 0.41 -0.75 4.29 3.46 1ux5A1 GLU 1710 HB2 0.04 0.13 0.11 -0.04 2.09 2.33 1ux5A1 GLU 1710 HB3 -0.02 -0.13 0.09 -0.04 1.99 1.89 1ux5A1 GLU 1710 HG2 0.22 -0.12 0.12 -0.04 2.34 2.52 1ux5A1 GLU 1710 HG3 0.10 0.32 0.02 -0.04 2.34 2.75 1ux5A1 SER 1711 H -0.02 0.62 -0.24 -0.55 8.46 8.28 1ux5A1 SER 1711 HA 0.18 -0.06 0.39 -0.75 4.49 4.24 1ux5A1 SER 1711 HB2 0.04 0.11 0.13 -0.04 3.95 4.19 1ux5A1 SER 1711 HB3 0.01 0.15 0.10 -0.04 3.93 4.15 1ux5A1 LEU 1712 H -0.18 0.50 -0.24 -0.55 8.37 7.91 1ux5A1 LEU 1712 HA -0.01 0.04 0.50 -0.75 4.35 4.13 1ux5A1 LEU 1712 HB2 -0.02 0.05 0.13 -0.04 1.64 1.75 1ux5A1 LEU 1712 HB3 -0.31 0.18 0.25 -0.04 1.64 1.72 1ux5A1 LEU 1712 HG 0.19 -0.07 -0.21 -0.04 1.64 1.51 1ux5A1 LEU 1712 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.04 1ux5A1 LEU 1712 HD23 0.15 -0.01 0.01 -0.04 0.89 0.99 1ux5A1 MET 1713 H -0.66 0.52 -0.03 -0.55 8.47 7.75 1ux5A1 MET 1713 HA -0.57 -0.01 0.42 -0.75 4.52 3.60 1ux5A1 MET 1713 HB2 -0.82 0.21 0.18 -0.04 2.15 1.68 1ux5A1 MET 1713 HB3 -0.59 -0.09 -0.16 -0.04 2.03 1.15 1ux5A1 MET 1713 HG2 -2.30 -0.05 -0.04 -0.04 2.63 0.20 1ux5A1 MET 1713 HG3 -1.80 0.14 -0.03 -0.04 2.56 0.83 1ux5A1 MET 1713 HE3 -0.27 0.00 -0.39 -0.04 2.10 1.40 1ux5A1 HIS 1714 H -0.52 0.52 -0.07 -0.55 8.41 7.80 1ux5A1 HIS 1714 HA -0.05 0.02 0.39 -0.75 4.63 4.24 1ux5A1 HIS 1714 HB2 -0.06 0.16 0.09 -0.04 3.26 3.42 1ux5A1 HIS 1714 HB3 -0.05 -0.04 0.08 -0.04 3.20 3.15 1ux5A1 HIS 1714 HD2 -0.05 0.04 0.05 -0.04 6.97 6.97 1ux5A1 HIS 1714 HE1 -0.05 -0.04 -0.05 -0.04 7.75 7.56 1ux5A1 THR 1715 H -0.00 0.29 -0.65 -0.55 8.28 7.37 1ux5A1 THR 1715 HA -0.07 0.01 0.45 -0.75 4.39 4.02 1ux5A1 THR 1715 HB 0.03 0.36 0.24 -0.04 4.32 4.91 1ux5A1 THR 1715 HG23 -0.46 -0.03 -0.11 -0.04 1.22 0.58 1ux5A1 TYR 1716 H 0.22 0.42 -0.17 -0.55 8.29 8.20 1ux5A1 TYR 1716 HA 0.05 0.20 0.87 -0.75 4.56 4.92 1ux5A1 TYR 1716 HB2 0.35 0.01 0.12 -0.04 3.06 3.50 1ux5A1 TYR 1716 HB3 0.19 -0.12 0.20 -0.04 2.98 3.21 1ux5A1 TYR 1716 HD2 0.18 0.10 0.01 -0.04 7.15 7.41 1ux5A1 TYR 1716 HE2 -0.29 -0.01 -0.07 -0.04 6.85 6.44 1ux5A1 GLY 1717 H 0.06 0.41 -0.45 -0.55 8.43 7.90 1ux5A1 GLY 1717 HA2 0.05 0.06 0.27 -0.51 4.01 3.88 1ux5A1 GLY 1717 HA3 0.06 0.00 0.36 -0.51 4.01 3.92 1ux5A1 GLU 1718 H 0.05 0.49 -0.18 -0.55 8.60 8.41 1ux5A1 GLU 1718 HA 0.05 0.11 0.82 -0.75 4.29 4.51 1ux5A1 GLU 1718 HB2 -0.10 -0.01 -0.08 -0.04 2.09 1.87 1ux5A1 GLU 1718 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 1ux5A1 GLU 1718 HG2 0.25 0.14 -0.20 -0.04 2.34 2.48 1ux5A1 GLU 1718 HG3 0.39 0.01 -0.04 -0.04 2.34 2.66 1ux5A1 ASP 1719 H 0.02 0.11 0.11 -0.55 8.40 8.09 1ux5A1 ASP 1719 HA 0.06 0.20 0.70 -0.75 4.63 4.83 1ux5A1 ASP 1719 HB2 0.05 0.14 0.08 -0.04 2.71 2.94 1ux5A1 ASP 1719 HB3 0.04 -0.05 0.21 -0.04 2.70 2.86 1ux5A1 SER 1720 H 0.05 0.27 0.16 -0.55 8.46 8.39 1ux5A1 SER 1720 HA -0.15 0.09 0.33 -0.75 4.49 4.01 1ux5A1 SER 1720 HB2 -0.05 0.01 0.11 -0.04 3.95 3.97 1ux5A1 SER 1720 HB3 -0.40 0.10 0.13 -0.04 3.93 3.72 1ux5A1 GLY 1721 H 0.05 -0.05 -0.43 -0.55 8.43 7.45 1ux5A1 GLY 1721 HA2 0.04 0.16 0.51 -0.51 4.01 4.20 1ux5A1 GLY 1721 HA3 0.04 0.01 0.22 -0.51 4.01 3.77 1ux5A1 ASP 1722 H 0.03 0.05 -0.16 -0.55 8.40 7.78 1ux5A1 ASP 1722 HA 0.06 0.03 0.42 -0.75 4.63 4.38 1ux5A1 ASP 1722 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 1ux5A1 ASP 1722 HB3 0.05 0.10 0.19 -0.04 2.70 3.00 1ux5A1 LYS 1723 H 0.07 0.18 0.24 -0.55 8.42 8.36 1ux5A1 LYS 1723 HA 0.05 0.14 0.35 -0.75 4.32 4.11 1ux5A1 LYS 1723 HB2 0.06 0.10 0.18 -0.04 1.87 2.17 1ux5A1 LYS 1723 HB3 0.09 -0.08 0.18 -0.04 1.79 1.94 1ux5A1 LYS 1723 HG2 0.09 -0.04 -0.20 -0.04 1.46 1.27 1ux5A1 LYS 1723 HG3 0.05 0.02 0.03 -0.04 1.46 1.53 1ux5A1 LYS 1723 HD2 0.05 0.04 0.03 -0.04 1.69 1.77 1ux5A1 LYS 1723 HD3 0.07 -0.01 0.00 -0.04 1.68 1.70 1ux5A1 LYS 1723 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 1ux5A1 LYS 1723 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1ux5A1 PHE 1724 H 0.22 0.11 -0.06 -0.55 8.34 8.06 1ux5A1 PHE 1724 HA 0.04 0.08 0.41 -0.75 4.62 4.40 1ux5A1 PHE 1724 HB2 0.03 0.04 0.09 -0.04 3.15 3.27 1ux5A1 PHE 1724 HB3 0.03 -0.03 0.05 -0.04 3.06 3.07 1ux5A1 PHE 1724 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.20 1ux5A1 PHE 1724 HE2 0.04 0.03 -0.05 -0.04 7.38 7.36 1ux5A1 PHE 1724 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 1ux5A1 ALA 1725 H 0.11 0.05 -0.28 -0.55 8.40 7.73 1ux5A1 ALA 1725 HA -0.13 0.02 0.34 -0.75 4.34 3.82 1ux5A1 ALA 1725 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 1ux5A1 LYS 1726 H -0.01 0.54 -0.26 -0.55 8.42 8.14 1ux5A1 LYS 1726 HA 0.03 0.03 0.36 -0.75 4.32 3.98 1ux5A1 LYS 1726 HB2 0.03 0.14 0.14 -0.04 1.87 2.14 1ux5A1 LYS 1726 HB3 0.09 -0.11 -0.03 -0.04 1.79 1.71 1ux5A1 LYS 1726 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.35 1ux5A1 LYS 1726 HG3 0.02 0.18 -0.17 -0.04 1.46 1.46 1ux5A1 LYS 1726 HD2 0.11 -0.11 -0.03 -0.04 1.69 1.62 1ux5A1 LYS 1726 HD3 0.07 0.11 0.04 -0.04 1.68 1.86 1ux5A1 LYS 1726 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.87 1ux5A1 LYS 1726 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1ux5A1 ILE 1727 H -0.05 0.45 -0.06 -0.55 8.25 8.04 1ux5A1 ILE 1727 HA 0.00 -0.06 0.46 -0.75 4.18 3.83 1ux5A1 ILE 1727 HB -0.07 0.08 0.17 -0.04 1.89 2.02 1ux5A1 ILE 1727 HG12 0.01 -0.18 0.07 -0.04 1.49 1.35 1ux5A1 ILE 1727 HG13 0.02 0.28 0.15 -0.04 1.21 1.62 1ux5A1 ILE 1727 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 1ux5A1 ILE 1727 HD13 0.08 -0.02 -0.04 -0.04 0.88 0.85 1ux5A1 SER 1728 H -0.35 0.59 -0.13 -0.55 8.46 8.02 1ux5A1 SER 1728 HA -0.08 0.12 0.74 -0.75 4.49 4.51 1ux5A1 SER 1728 HB2 -0.21 -0.08 0.11 -0.04 3.95 3.73 1ux5A1 SER 1728 HB3 -0.76 -0.01 0.04 -0.04 3.93 3.16 1ux5A1 PHE 1729 H 0.07 0.41 -0.32 -0.55 8.34 7.94 1ux5A1 PHE 1729 HA -0.10 -0.01 0.36 -0.75 4.62 4.11 1ux5A1 PHE 1729 HB2 -0.15 0.18 0.19 -0.04 3.15 3.32 1ux5A1 PHE 1729 HB3 -0.30 -0.02 0.13 -0.04 3.06 2.83 1ux5A1 PHE 1729 HD2 -0.59 -0.02 -0.05 -0.04 7.28 6.57 1ux5A1 PHE 1729 HE2 -0.18 0.02 -0.06 -0.04 7.38 7.12 1ux5A1 PHE 1729 HZ -0.08 0.12 -0.15 -0.04 7.32 7.16 1ux5A1 PHE 1730 H 0.11 0.22 -0.11 -0.55 8.34 8.00 1ux5A1 PHE 1730 HA 0.08 0.09 0.52 -0.75 4.62 4.55 1ux5A1 PHE 1730 HB2 0.11 0.07 0.05 -0.04 3.15 3.34 1ux5A1 PHE 1730 HB3 0.07 0.07 0.01 -0.04 3.06 3.18 1ux5A1 PHE 1730 HD2 0.04 0.04 -0.00 -0.04 7.28 7.31 1ux5A1 PHE 1730 HE2 0.10 0.01 -0.07 -0.04 7.38 7.38 1ux5A1 PHE 1730 HZ 0.34 0.01 -0.03 -0.04 7.32 7.60 1ux5A1 LYS 1731 H 0.14 0.17 -0.23 -0.55 8.42 7.94 1ux5A1 LYS 1731 HA 0.12 0.06 0.43 -0.75 4.32 4.17 1ux5A1 LYS 1731 HB2 0.08 0.06 0.16 -0.04 1.87 2.13 1ux5A1 LYS 1731 HB3 0.04 0.09 0.17 -0.04 1.79 2.06 1ux5A1 LYS 1731 HG2 0.07 -0.04 -0.15 -0.04 1.46 1.29 1ux5A1 LYS 1731 HG3 0.07 0.00 0.06 -0.04 1.46 1.56 1ux5A1 LYS 1731 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 1ux5A1 LYS 1731 HD3 0.08 -0.01 0.01 -0.04 1.68 1.71 1ux5A1 LYS 1731 HE2 0.08 0.00 -0.01 -0.04 2.99 3.03 1ux5A1 LYS 1731 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 1ux5A1 LYS 1732 H -0.02 0.58 -0.13 -0.55 8.42 8.30 1ux5A1 LYS 1732 HA -0.02 -0.03 0.32 -0.75 4.32 3.84 1ux5A1 LYS 1732 HB2 -0.34 0.18 0.11 -0.04 1.87 1.78 1ux5A1 LYS 1732 HB3 -0.25 -0.05 0.00 -0.04 1.79 1.45 1ux5A1 LYS 1732 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 1ux5A1 LYS 1732 HG3 -0.08 0.41 0.07 -0.04 1.46 1.82 1ux5A1 LYS 1732 HD2 -0.11 0.02 -0.06 -0.04 1.69 1.49 1ux5A1 LYS 1732 HD3 -0.07 -0.07 -0.13 -0.04 1.68 1.36 1ux5A1 LYS 1732 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1ux5A1 LYS 1732 HE3 -0.11 0.01 -0.15 -0.04 2.99 2.71 1ux5A1 PHE 1733 H 0.06 0.32 -0.21 -0.55 8.34 7.96 1ux5A1 PHE 1733 HA 0.06 0.02 0.45 -0.75 4.62 4.39 1ux5A1 PHE 1733 HB2 -0.01 0.09 0.14 -0.04 3.15 3.33 1ux5A1 PHE 1733 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.01 1ux5A1 PHE 1733 HD2 -0.35 0.09 0.05 -0.04 7.28 7.04 1ux5A1 PHE 1733 HE2 -1.37 -0.00 -0.02 -0.04 7.38 5.94 1ux5A1 PHE 1733 HZ -1.62 0.04 -0.01 -0.04 7.32 5.69 1ux5A1 ALA 1734 H 0.21 0.65 -0.08 -0.55 8.40 8.63 1ux5A1 ALA 1734 HA 0.14 -0.00 0.41 -0.75 4.34 4.14 1ux5A1 ALA 1734 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 1ux5A1 ASP 1735 H 0.11 0.94 0.07 -0.55 8.40 8.97 1ux5A1 ASP 1735 HA 0.08 -0.01 0.40 -0.75 4.63 4.34 1ux5A1 ASP 1735 HB2 0.08 0.08 0.09 -0.04 2.71 2.93 1ux5A1 ASP 1735 HB3 0.08 -0.05 -0.00 -0.04 2.70 2.69 1ux5A1 PHE 1736 H 0.23 0.58 -0.20 -0.55 8.34 8.40 1ux5A1 PHE 1736 HA 0.06 -0.02 0.32 -0.75 4.62 4.22 1ux5A1 PHE 1736 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1ux5A1 PHE 1736 HB3 0.09 0.18 0.17 -0.04 3.06 3.46 1ux5A1 PHE 1736 HD2 0.12 0.05 -0.04 -0.04 7.28 7.37 1ux5A1 PHE 1736 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 1ux5A1 PHE 1736 HZ 0.13 -0.01 -0.06 -0.04 7.32 7.34 1ux5A1 ILE 1737 H 0.27 0.65 -0.15 -0.55 8.25 8.46 1ux5A1 ILE 1737 HA 0.03 -0.04 0.43 -0.75 4.18 3.84 1ux5A1 ILE 1737 HB 0.13 0.15 0.23 -0.04 1.89 2.36 1ux5A1 ILE 1737 HG12 0.40 -0.09 0.01 -0.04 1.49 1.77 1ux5A1 ILE 1737 HG13 0.45 0.13 0.11 -0.04 1.21 1.86 1ux5A1 ILE 1737 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 1ux5A1 ILE 1737 HD13 0.19 -0.02 -0.07 -0.04 0.88 0.94 1ux5A1 ASN 1738 H 0.06 0.65 -0.08 -0.55 8.53 8.62 1ux5A1 ASN 1738 HA 0.01 0.00 0.44 -0.75 4.76 4.46 1ux5A1 ASN 1738 HB2 0.04 0.12 0.19 -0.04 2.88 3.19 1ux5A1 ASN 1738 HB3 0.02 -0.07 0.03 -0.04 2.79 2.74 1ux5A1 ASN 1738 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.95 1ux5A1 ASN 1738 HD22 0.05 -0.04 -0.08 -0.04 7.74 7.63 1ux5A1 GLU 1739 H 0.01 0.75 -0.04 -0.55 8.60 8.77 1ux5A1 GLU 1739 HA -0.00 -0.03 0.41 -0.75 4.29 3.91 1ux5A1 GLU 1739 HB2 -0.04 0.18 0.17 -0.04 2.09 2.36 1ux5A1 GLU 1739 HB3 -0.01 -0.10 -0.01 -0.04 1.99 1.83 1ux5A1 GLU 1739 HG2 0.04 0.08 0.05 -0.04 2.34 2.48 1ux5A1 GLU 1739 HG3 0.06 -0.03 -0.09 -0.04 2.34 2.24 1ux5A1 TYR 1740 H -0.13 0.75 -0.12 -0.55 8.29 8.23 1ux5A1 TYR 1740 HA -0.16 -0.05 0.39 -0.75 4.56 3.99 1ux5A1 TYR 1740 HB2 -0.66 0.09 0.13 -0.04 3.06 2.58 1ux5A1 TYR 1740 HB3 -0.17 0.16 0.16 -0.04 2.98 3.09 1ux5A1 TYR 1740 HD2 -0.09 0.03 -0.10 -0.04 7.15 6.95 1ux5A1 TYR 1740 HE2 0.14 0.00 -0.05 -0.04 6.85 6.90 1ux5A1 LYS 1741 H 0.04 0.62 -0.13 -0.55 8.42 8.40 1ux5A1 LYS 1741 HA 0.01 -0.03 0.41 -0.75 4.32 3.97 1ux5A1 LYS 1741 HB2 0.00 0.18 0.28 -0.04 1.87 2.29 1ux5A1 LYS 1741 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1ux5A1 LYS 1741 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1ux5A1 LYS 1741 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 1ux5A1 LYS 1741 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 1ux5A1 LYS 1741 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1ux5A1 LYS 1741 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1ux5A1 LYS 1741 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.87 1ux5A1 LYS 1742 H -0.02 0.70 -0.03 -0.55 8.42 8.51 1ux5A1 LYS 1742 HA -0.02 -0.01 0.44 -0.75 4.32 3.97 1ux5A1 LYS 1742 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1ux5A1 LYS 1742 HB3 -0.02 0.12 0.19 -0.04 1.79 2.05 1ux5A1 LYS 1742 HG2 -0.01 -0.04 -0.14 -0.04 1.46 1.24 1ux5A1 LYS 1742 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1ux5A1 LYS 1742 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1ux5A1 LYS 1742 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1ux5A1 LYS 1742 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1ux5A1 LYS 1742 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ux5A1 ALA 1743 H -0.09 0.70 -0.17 -0.55 8.40 8.29 1ux5A1 ALA 1743 HA -0.07 -0.05 0.43 -0.75 4.34 3.89 1ux5A1 ALA 1743 HB3 -0.18 0.02 0.05 -0.04 1.41 1.26 1ux5A1 GLN 1744 H -0.21 0.83 0.03 -0.55 8.47 8.58 1ux5A1 GLN 1744 HA -0.17 -0.05 0.35 -0.75 4.36 3.74 1ux5A1 GLN 1744 HB2 -0.18 0.02 0.12 -0.04 2.15 2.06 1ux5A1 GLN 1744 HB3 -0.07 0.13 0.14 -0.04 2.02 2.17 1ux5A1 GLN 1744 HG2 -0.05 -0.01 -0.13 -0.04 2.40 2.17 1ux5A1 GLN 1744 HG3 -0.07 -0.05 0.06 -0.04 2.39 2.29 1ux5A1 GLN 1744 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1ux5A1 GLN 1744 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 1ux5A1 ALA 1745 H -0.07 0.58 -0.34 -0.55 8.40 8.02 1ux5A1 ALA 1745 HA -0.04 -0.01 0.41 -0.75 4.34 3.95 1ux5A1 ALA 1745 HB3 -0.03 0.04 0.14 -0.04 1.41 1.53 1ux5A1 GLN 1746 H -0.04 0.67 0.09 -0.55 8.47 8.64 1ux5A1 GLN 1746 HA -0.03 -0.04 0.38 -0.75 4.36 3.92 1ux5A1 GLN 1746 HB2 -0.04 0.03 0.15 -0.04 2.15 2.24 1ux5A1 GLN 1746 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.97 1ux5A1 GLN 1746 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.36 1ux5A1 GLN 1746 HG3 -0.03 0.56 0.22 -0.04 2.39 3.10 1ux5A1 GLN 1746 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1ux5A1 GLN 1746 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1ux5A1 ASN 1747 H -0.08 0.71 -0.16 -0.55 8.53 8.46 1ux5A1 ASN 1747 HA -0.07 -0.06 0.37 -0.75 4.76 4.25 1ux5A1 ASN 1747 HB2 -0.10 0.12 0.09 -0.04 2.88 2.95 1ux5A1 ASN 1747 HB3 -0.11 -0.04 0.01 -0.04 2.79 2.61 1ux5A1 ASN 1747 HD21 -0.16 -0.04 0.06 -0.04 7.03 6.85 1ux5A1 ASN 1747 HD22 -0.16 -0.01 -0.09 -0.04 7.74 7.44 1ux5A1 LEU 1748 H -0.06 0.67 -0.05 -0.55 8.37 8.38 1ux5A1 LEU 1748 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 1ux5A1 LEU 1748 HB2 -0.04 0.17 0.22 -0.04 1.64 1.95 1ux5A1 LEU 1748 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 1ux5A1 LEU 1748 HG -0.05 0.20 0.13 -0.04 1.64 1.88 1ux5A1 LEU 1748 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1ux5A1 LEU 1748 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1ux5A1 ALA 1749 H -0.04 0.49 -0.28 -0.55 8.40 8.03 1ux5A1 ALA 1749 HA -0.03 0.02 0.48 -0.75 4.34 4.05 1ux5A1 ALA 1749 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1ux5A1 ALA 1750 H -0.03 0.64 0.17 -0.55 8.40 8.65 1ux5A1 ALA 1750 HA -0.00 -0.04 0.37 -0.75 4.34 3.92 1ux5A1 ALA 1750 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1ux5A1 GLU 1751 H -0.05 0.76 -0.27 -0.55 8.60 8.50 1ux5A1 GLU 1751 HA -0.04 -0.04 0.39 -0.75 4.29 3.85 1ux5A1 GLU 1751 HB2 -0.05 0.14 0.10 -0.04 2.09 2.24 1ux5A1 GLU 1751 HB3 -0.05 -0.05 -0.00 -0.04 1.99 1.84 1ux5A1 GLU 1751 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 1ux5A1 GLU 1751 HG3 -0.07 0.06 0.07 -0.04 2.34 2.36 1ux5A1 GLU 1752 H -0.05 0.55 -0.16 -0.55 8.60 8.39 1ux5A1 GLU 1752 HA -0.07 0.01 0.46 -0.75 4.29 3.93 1ux5A1 GLU 1752 HB2 -0.05 0.13 0.23 -0.04 2.09 2.35 1ux5A1 GLU 1752 HB3 -0.06 0.08 0.24 -0.04 1.99 2.21 1ux5A1 GLU 1752 HG2 -0.08 -0.06 -0.15 -0.04 2.34 2.02 1ux5A1 GLU 1752 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.28 1ux5A1 GLU 1753 H -0.08 0.47 -0.05 -0.55 8.60 8.40 1ux5A1 GLU 1753 HA -0.32 0.01 0.44 -0.75 4.29 3.66 1ux5A1 GLU 1753 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 1ux5A1 GLU 1753 HB3 -0.17 -0.06 0.06 -0.04 1.99 1.78 1ux5A1 GLU 1753 HG2 -0.08 -0.03 0.03 -0.04 2.34 2.22 1ux5A1 GLU 1753 HG3 -0.04 0.18 -0.02 -0.04 2.34 2.41 1ux5A1 GLU 1754 H -0.04 0.56 -0.13 -0.55 8.60 8.44 1ux5A1 GLU 1754 HA 0.11 -0.04 0.44 -0.75 4.29 4.05 1ux5A1 GLU 1754 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 1ux5A1 GLU 1754 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 1ux5A1 GLU 1754 HG2 0.11 -0.06 0.02 -0.04 2.34 2.38 1ux5A1 GLU 1754 HG3 0.05 0.16 0.08 -0.04 2.34 2.59 1ux5A1 ARG 1755 H -0.08 0.44 -0.32 -0.55 8.46 7.94 1ux5A1 ARG 1755 HA -0.05 0.00 0.43 -0.75 4.34 3.96 1ux5A1 ARG 1755 HB2 -0.07 0.10 0.27 -0.04 1.90 2.16 1ux5A1 ARG 1755 HB3 -0.08 -0.05 -0.00 -0.04 1.80 1.63 1ux5A1 ARG 1755 HG2 -0.05 -0.04 0.07 -0.04 1.67 1.62 1ux5A1 ARG 1755 HG3 -0.05 0.02 0.02 -0.04 1.67 1.62 1ux5A1 ARG 1755 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.12 1ux5A1 ARG 1755 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.10 1ux5A1 LEU 1756 H -0.19 0.36 -0.44 -0.55 8.37 7.55 1ux5A1 LEU 1756 HA -0.17 0.06 0.59 -0.75 4.35 4.08 1ux5A1 LEU 1756 HB2 -0.20 0.05 0.15 -0.04 1.64 1.60 1ux5A1 LEU 1756 HB3 -0.50 0.11 0.33 -0.04 1.64 1.54 1ux5A1 LEU 1756 HG 0.05 -0.05 -0.10 -0.04 1.64 1.49 1ux5A1 LEU 1756 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1ux5A1 LEU 1756 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.74 1ux5A1 TYR 1757 H -0.43 0.59 0.22 -0.55 8.29 8.12 1ux5A1 TYR 1757 HA 0.03 -0.06 0.35 -0.75 4.56 4.12 1ux5A1 TYR 1757 HB2 -0.00 0.03 0.11 -0.04 3.06 3.16 1ux5A1 TYR 1757 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 1ux5A1 TYR 1757 HD2 0.02 -0.04 -0.05 -0.04 7.15 7.05 1ux5A1 TYR 1757 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.78 1ux5A1 ILE 1758 H 0.04 0.46 -0.41 -0.55 8.25 7.79 1ux5A1 ILE 1758 HA 0.04 0.02 0.41 -0.75 4.18 3.90 1ux5A1 ILE 1758 HB -0.02 0.10 0.02 -0.04 1.89 1.96 1ux5A1 ILE 1758 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 1ux5A1 ILE 1758 HG13 0.05 0.10 0.08 -0.04 1.21 1.40 1ux5A1 ILE 1758 HG23 -0.01 -0.02 0.00 -0.04 0.93 0.86 1ux5A1 ILE 1758 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 1ux5A1 LYS 1759 H -0.10 0.65 -0.28 -0.55 8.42 8.13 1ux5A1 LYS 1759 HA -0.09 0.03 0.60 -0.75 4.32 4.10 1ux5A1 LYS 1759 HB2 -0.19 0.06 0.18 -0.04 1.87 1.88 1ux5A1 LYS 1759 HB3 -0.48 0.09 0.26 -0.04 1.79 1.62 1ux5A1 LYS 1759 HG2 -0.41 -0.03 -0.19 -0.04 1.46 0.79 1ux5A1 LYS 1759 HG3 -0.15 -0.04 0.04 -0.04 1.46 1.27 1ux5A1 LYS 1759 HD2 -0.17 0.02 0.05 -0.04 1.69 1.55 1ux5A1 LYS 1759 HD3 -0.45 -0.03 0.03 -0.04 1.68 1.19 1ux5A1 LYS 1759 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1ux5A1 LYS 1759 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1ux5A1 HIS 1760 H -0.16 0.27 -0.07 -0.55 8.41 7.90 1ux5A1 HIS 1760 HA 0.02 0.14 0.48 -0.75 4.63 4.51 1ux5A1 HIS 1760 HB2 0.08 0.00 0.02 -0.04 3.26 3.32 1ux5A1 HIS 1760 HB3 0.04 -0.03 0.04 -0.04 3.20 3.20 1ux5A1 HIS 1760 HD2 0.01 -0.04 -0.06 -0.04 6.97 6.84 1ux5A1 HIS 1760 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65