============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 8 0.900 37.812 79.649 27.851 -99.200 -91.000 PHE 9 1.000 34.725 71.633 27.263 -99.200 -91.000 PHE 11 1.000 27.530 72.465 24.693 -99.200 -91.000 TRP 14 1.040 23.256 75.428 15.452 -99.200 -91.000 TRP6 14 1.020 24.730 77.155 16.025 -99.200 -91.000 TRP 18 1.040 17.767 69.206 14.551 -99.200 -91.000 TRP6 18 1.020 17.943 66.862 14.722 -99.200 -91.000 PHE 24 1.000 14.272 60.591 3.321 -99.200 -91.000 HIS 39 0.900 18.317 81.185 33.415 -99.200 -91.000 TYR 47 0.840 34.170 81.395 28.098 -99.200 -91.000 PHE 51 1.000 22.762 85.039 18.954 -99.200 -91.000 HIS 52 0.900 22.842 79.237 12.708 -99.200 -91.000 PHE 59 1.000 13.409 86.444 6.363 -99.200 -91.000 PHE 73 1.000 20.715 85.145 24.040 -99.200 -91.000 PHE 92 1.000 21.762 77.933 7.295 -99.200 -91.000 HIS 94 0.900 12.437 83.639 3.000 -99.200 -91.000 PHE 97 1.000 18.955 84.303 2.365 -99.200 -91.000 PHE 102 1.000 28.358 87.004 1.700 -99.200 -91.000 PHE 112 1.000 16.951 89.845 2.696 -99.200 -91.000 HIS 119 0.900 20.926 95.931 8.488 -99.200 -91.000 PHE 132 1.000 29.181 87.742 11.245 -99.200 -91.000 TRP 135 1.040 27.935 75.778 6.276 -99.200 -91.000 TRP6 135 1.020 25.689 75.064 6.188 -99.200 -91.000 TYR 143 0.840 21.031 69.749 -11.759 -99.200 -91.000 TYR 166 0.840 29.321 97.647 8.907 -99.200 -91.000 TYR 172 0.840 31.126 97.031 14.984 -99.200 -91.000 PHE 190 1.000 30.177 77.749 -5.925 -99.200 -91.000 HIS 196 0.900 39.182 72.808 -2.158 -99.200 -91.000 PHE 200 1.000 36.993 83.284 -0.809 -99.200 -91.000 HIS 206 0.900 39.599 95.001 3.555 -99.200 -91.000 HIS 218 0.900 30.427 70.943 8.201 -99.200 -91.000 PHE 226 1.000 38.581 68.598 12.715 -99.200 -91.000 HIS 228 0.900 47.434 64.010 8.457 -99.200 -91.000 TRP 235 1.040 53.198 75.250 8.772 -99.200 -91.000 TRP6 235 1.020 52.762 75.734 6.492 -99.200 -91.000 PHE 240 1.000 41.381 84.168 12.279 -99.200 -91.000 HIS 241 0.900 34.145 79.105 17.017 -99.200 -91.000 TYR 252 0.840 22.866 61.104 7.902 -99.200 -91.000 PHE 258 1.000 35.852 65.869 20.058 -99.200 -91.000 HIS 260 0.900 28.553 59.631 21.750 -99.200 -91.000 PHE 267 1.000 44.848 59.816 22.331 -99.200 -91.000 PHE 268 1.000 47.043 60.232 17.671 -99.200 -91.000 PHE 277 1.000 51.329 71.757 15.175 -99.200 -91.000 TYR 284 0.840 41.233 76.940 18.785 -99.200 -91.000 HIS 289 0.900 30.224 76.310 18.354 -99.200 -91.000 PHE 290 1.000 31.980 70.202 22.697 -99.200 -91.000 TYR 292 0.840 25.170 68.082 20.656 -99.200 -91.000 TYR 300 0.840 13.505 69.412 24.920 -99.200 -91.000 TRP 304 1.040 18.379 69.730 28.848 -99.200 -91.000 TRP6 304 1.020 19.294 71.623 27.804 -99.200 -91.000 TYR 314 0.840 38.431 69.051 24.425 -99.200 -91.000 PHE 324 1.000 50.233 59.549 22.695 -99.200 -91.000 PHE 340 1.000 60.595 64.384 20.345 -99.200 -91.000 PHE 363 1.000 72.131 62.624 -6.340 -99.200 -91.000 PHE 366 1.000 71.535 58.650 1.707 -99.200 -91.000 PHE 376 1.000 61.519 55.884 8.961 -99.200 -91.000 PHE 378 1.000 56.670 56.400 11.195 -99.200 -91.000 HIS 388 0.900 49.490 56.283 27.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlkA1 VAL 2 HA 0.08 -0.08 0.19 -0.75 4.13 3.56 1xlkA1 VAL 2 HB 0.10 -0.00 -0.08 -0.04 2.12 2.10 1xlkA1 VAL 2 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1xlkA1 VAL 2 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 1xlkA1 GLN 3 H 0.08 0.17 0.06 -0.55 8.47 8.24 1xlkA1 GLN 3 HA 0.08 0.20 0.83 -0.75 4.36 4.72 1xlkA1 PRO 4 HA 0.23 -0.00 0.58 -0.51 4.44 4.74 1xlkA1 PRO 4 HB2 0.38 0.07 -0.05 -0.04 2.28 2.65 1xlkA1 PRO 4 HB3 0.40 -0.05 0.04 -0.04 2.02 2.37 1xlkA1 PRO 4 HG2 0.15 0.18 0.25 -0.04 2.03 2.57 1xlkA1 PRO 4 HG3 0.15 -0.02 0.08 -0.04 2.03 2.20 1xlkA1 PRO 4 HD2 0.09 0.12 0.28 -0.04 3.68 4.14 1xlkA1 PRO 4 HD3 0.11 0.10 0.06 -0.04 3.65 3.89 1xlkA1 THR 5 H 0.10 0.14 0.29 -0.55 8.28 8.26 1xlkA1 THR 5 HA 0.09 0.33 0.93 -0.75 4.39 4.98 1xlkA1 THR 5 HB 0.05 0.02 0.09 -0.04 4.32 4.43 1xlkA1 THR 5 HG23 0.05 0.04 -0.08 -0.04 1.22 1.19 1xlkA1 PRO 6 HA 0.19 0.05 0.30 -0.51 4.44 4.47 1xlkA1 PRO 6 HB2 0.12 -0.04 0.11 -0.04 2.28 2.43 1xlkA1 PRO 6 HB3 0.17 0.10 0.18 -0.04 2.02 2.43 1xlkA1 PRO 6 HG2 0.06 0.01 0.11 -0.04 2.03 2.17 1xlkA1 PRO 6 HG3 0.08 0.25 0.06 -0.04 2.03 2.38 1xlkA1 PRO 6 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 1xlkA1 PRO 6 HD3 0.08 0.24 0.21 -0.04 3.65 4.13 1xlkA1 ALA 7 H 0.05 0.08 -0.35 -0.55 8.40 7.63 1xlkA1 ALA 7 HA 0.06 0.08 0.43 -0.75 4.34 4.16 1xlkA1 ALA 7 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1xlkA1 ASP 8 H -0.08 0.65 -0.00 -0.55 8.40 8.42 1xlkA1 ASP 8 HA -0.36 0.08 0.50 -0.75 4.63 4.10 1xlkA1 ASP 8 HB2 -0.29 0.17 0.20 -0.04 2.71 2.75 1xlkA1 ASP 8 HB3 -1.27 -0.05 0.05 -0.04 2.70 1.40 1xlkA1 HIS 9 H -0.09 0.30 -0.19 -0.55 8.41 7.88 1xlkA1 HIS 9 HA -0.43 0.09 0.29 -0.75 4.63 3.82 1xlkA1 HIS 9 HB2 -0.41 0.34 -0.08 -0.04 3.26 3.07 1xlkA1 HIS 9 HB3 -0.35 -0.21 0.21 -0.04 3.20 2.81 1xlkA1 HIS 9 HD2 -0.37 -0.04 -0.10 -0.04 6.97 6.42 1xlkA1 HIS 9 HE1 -0.33 -0.07 0.00 -0.04 7.75 7.30 1xlkA1 PHE 10 H -0.01 0.09 -0.05 -0.55 8.34 7.81 1xlkA1 PHE 10 HA -0.15 0.41 0.71 -0.75 4.62 4.83 1xlkA1 PHE 10 HB2 0.19 -0.04 0.06 -0.04 3.15 3.32 1xlkA1 PHE 10 HB3 0.22 0.00 0.02 -0.04 3.06 3.26 1xlkA1 PHE 10 HD2 -0.09 0.10 -0.04 -0.04 7.28 7.21 1xlkA1 PHE 10 HE2 -0.48 -0.02 -0.04 -0.04 7.38 6.80 1xlkA1 PHE 10 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 1xlkA1 THR 11 H -0.04 0.49 0.25 -0.55 8.28 8.43 1xlkA1 THR 11 HA 0.23 0.41 0.78 -0.75 4.39 5.06 1xlkA1 THR 11 HB 0.24 0.00 -0.15 -0.04 4.32 4.37 1xlkA1 THR 11 HG23 0.24 0.03 -0.27 -0.04 1.22 1.17 1xlkA1 PHE 12 H 0.29 0.50 0.36 -0.55 8.34 8.94 1xlkA1 PHE 12 HA -0.10 0.19 1.00 -0.75 4.62 4.96 1xlkA1 PHE 12 HB2 0.09 0.01 0.05 -0.04 3.15 3.26 1xlkA1 PHE 12 HB3 0.00 -0.00 0.07 -0.04 3.06 3.09 1xlkA1 PHE 12 HD2 0.18 -0.01 -0.07 -0.04 7.28 7.34 1xlkA1 PHE 12 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.20 1xlkA1 PHE 12 HZ -0.21 0.14 0.02 -0.04 7.32 7.23 1xlkA1 GLY 13 H -0.38 0.24 0.26 -0.55 8.43 8.01 1xlkA1 GLY 13 HA2 -0.23 0.21 0.82 -0.51 4.01 4.30 1xlkA1 GLY 13 HA3 -1.94 -0.03 0.27 -0.51 4.01 1.79 1xlkA1 LEU 14 H 0.13 0.57 0.38 -0.55 8.37 8.90 1xlkA1 LEU 14 HA 0.13 0.09 0.43 -0.75 4.35 4.25 1xlkA1 LEU 14 HB2 0.29 0.13 0.15 -0.04 1.64 2.16 1xlkA1 LEU 14 HB3 0.42 -0.12 0.23 -0.04 1.64 2.13 1xlkA1 LEU 14 HG 0.21 0.03 -0.11 -0.04 1.64 1.73 1xlkA1 LEU 14 HD13 0.20 -0.00 0.03 -0.04 0.93 1.11 1xlkA1 LEU 14 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 1xlkA1 TRP 15 H 0.46 0.04 -0.05 -0.55 7.97 7.87 1xlkA1 TRP 15 HA 0.19 0.14 0.37 -0.75 4.62 4.56 1xlkA1 TRP 15 HB2 0.24 0.06 0.01 -0.04 3.23 3.50 1xlkA1 TRP 15 HB3 0.33 -0.09 0.05 -0.04 3.23 3.48 1xlkA1 TRP 15 HD1 0.06 0.07 -0.33 -0.04 7.22 6.98 1xlkA1 TRP 15 HE1 0.01 0.04 -0.16 -0.04 10.20 10.05 1xlkA1 TRP 15 HE3 0.16 -0.10 0.05 -0.04 7.59 7.67 1xlkA1 TRP 15 HZ2 0.13 0.05 -0.15 -0.04 7.44 7.44 1xlkA1 TRP 15 HZ3 -0.07 -0.01 -0.51 -0.04 7.13 6.50 1xlkA1 TRP 15 HH2 -0.00 0.09 -0.24 -0.04 7.19 7.00 1xlkA1 THR 16 H -0.65 0.14 -0.52 -0.55 8.28 6.70 1xlkA1 THR 16 HA -0.28 0.24 0.63 -0.75 4.39 4.23 1xlkA1 THR 16 HB -0.34 0.10 0.18 -0.04 4.32 4.22 1xlkA1 THR 16 HG23 -0.89 0.00 0.16 -0.04 1.22 0.45 1xlkA1 VAL 17 H -0.11 0.22 0.08 -0.55 8.24 7.88 1xlkA1 VAL 17 HA -0.27 0.11 0.42 -0.75 4.13 3.64 1xlkA1 VAL 17 HB -0.63 -0.01 0.05 -0.04 2.12 1.48 1xlkA1 VAL 17 HG13 -0.13 0.01 0.01 -0.04 0.97 0.82 1xlkA1 VAL 17 HG23 0.09 0.02 -0.01 -0.04 0.95 1.01 1xlkA1 GLY 18 H 0.03 0.23 -0.33 -0.55 8.43 7.82 1xlkA1 GLY 18 HA2 0.10 -0.01 0.44 -0.51 4.01 4.04 1xlkA1 GLY 18 HA3 0.15 0.09 0.29 -0.51 4.01 4.02 1xlkA1 TRP 19 H 0.18 0.40 -0.60 -0.55 7.97 7.41 1xlkA1 TRP 19 HA 0.04 -0.13 0.56 -0.75 4.62 4.34 1xlkA1 TRP 19 HB2 0.01 0.20 0.24 -0.04 3.23 3.64 1xlkA1 TRP 19 HB3 -0.12 0.12 0.20 -0.04 3.23 3.38 1xlkA1 TRP 19 HD1 0.07 -0.01 0.07 -0.04 7.22 7.31 1xlkA1 TRP 19 HE1 0.03 0.20 0.01 -0.04 10.20 10.40 1xlkA1 TRP 19 HE3 -0.13 0.16 -0.07 -0.04 7.59 7.51 1xlkA1 TRP 19 HZ2 0.01 0.14 -0.35 -0.04 7.44 7.20 1xlkA1 TRP 19 HZ3 -0.05 0.03 -0.16 -0.04 7.13 6.91 1xlkA1 TRP 19 HH2 0.00 -0.08 -0.09 -0.04 7.19 6.98 1xlkA1 THR 20 H -0.26 0.07 0.27 -0.55 8.28 7.81 1xlkA1 THR 20 HA -0.31 0.11 0.51 -0.75 4.39 3.95 1xlkA1 THR 20 HB -0.08 0.04 0.22 -0.04 4.32 4.46 1xlkA1 THR 20 HG23 -0.12 -0.05 0.07 -0.04 1.22 1.07 1xlkA1 GLY 21 H -2.30 0.12 -0.14 -0.55 8.43 5.56 1xlkA1 GLY 21 HA2 -2.06 0.07 0.22 -0.51 4.01 1.73 1xlkA1 GLY 21 HA3 -0.71 0.06 0.91 -0.51 4.01 3.76 1xlkA1 ALA 22 H -0.41 -0.03 -0.10 -0.55 8.40 7.31 1xlkA1 ALA 22 HA -0.04 0.22 0.27 -0.75 4.34 4.03 1xlkA1 ALA 22 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 1xlkA1 ASP 23 H 0.07 0.57 0.29 -0.55 8.40 8.78 1xlkA1 ASP 23 HA 0.20 0.11 0.59 -0.75 4.63 4.78 1xlkA1 ASP 23 HB2 0.18 0.00 0.11 -0.04 2.71 2.96 1xlkA1 ASP 23 HB3 0.37 0.10 -0.27 -0.04 2.70 2.86 1xlkA1 PRO 24 HA -0.14 0.12 0.47 -0.51 4.44 4.38 1xlkA1 PRO 24 HB2 -0.35 0.01 -0.01 -0.04 2.28 1.89 1xlkA1 PRO 24 HB3 -0.28 0.04 0.09 -0.04 2.02 1.82 1xlkA1 PRO 24 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1xlkA1 PRO 24 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 1xlkA1 PRO 24 HD2 0.08 0.08 0.16 -0.04 3.68 3.97 1xlkA1 PRO 24 HD3 0.08 0.15 0.21 -0.04 3.65 4.05 1xlkA1 PHE 25 H 0.14 0.07 -0.20 -0.55 8.34 7.80 1xlkA1 PHE 25 HA -0.01 0.22 0.92 -0.75 4.62 5.00 1xlkA1 PHE 25 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.08 1xlkA1 PHE 25 HB3 -0.02 0.01 0.12 -0.04 3.06 3.13 1xlkA1 PHE 25 HD2 -0.04 -0.01 -0.01 -0.04 7.28 7.18 1xlkA1 PHE 25 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 1xlkA1 PHE 25 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1xlkA1 GLY 26 H 0.04 0.31 -0.22 -0.55 8.43 8.02 1xlkA1 GLY 26 HA2 0.03 0.07 0.49 -0.51 4.01 4.09 1xlkA1 GLY 26 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 1xlkA1 VAL 27 H -0.01 0.13 0.11 -0.55 8.24 7.92 1xlkA1 VAL 27 HA -0.03 0.05 0.60 -0.75 4.13 4.00 1xlkA1 VAL 27 HB -0.03 0.01 0.09 -0.04 2.12 2.15 1xlkA1 VAL 27 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 1xlkA1 VAL 27 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 1xlkA1 ALA 28 H -0.07 0.02 0.09 -0.55 8.40 7.89 1xlkA1 ALA 28 HA -0.25 -0.10 -0.03 -0.75 4.34 3.21 1xlkA1 ALA 28 HB3 -0.11 0.04 0.06 -0.04 1.41 1.36 1xlkA1 THR 29 H -0.27 0.46 0.47 -0.55 8.28 8.39 1xlkA1 THR 29 HA -0.08 0.14 0.87 -0.75 4.39 4.57 1xlkA1 THR 29 HB -0.09 -0.05 0.13 -0.04 4.32 4.27 1xlkA1 THR 29 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.05 1xlkA1 ARG 30 H -0.17 0.40 0.25 -0.55 8.46 8.39 1xlkA1 ARG 30 HA 0.01 0.04 0.89 -0.75 4.34 4.52 1xlkA1 ARG 30 HB2 -0.25 0.05 0.08 -0.04 1.90 1.74 1xlkA1 ARG 30 HB3 -0.05 0.07 0.02 -0.04 1.80 1.79 1xlkA1 ARG 30 HG2 -0.20 -0.13 0.05 -0.04 1.67 1.36 1xlkA1 ARG 30 HG3 -0.25 0.04 -0.23 -0.04 1.67 1.20 1xlkA1 ARG 30 HD2 -1.29 -0.11 -0.09 -0.04 3.22 1.69 1xlkA1 ARG 30 HD3 -0.47 0.04 -0.11 -0.04 3.22 2.64 1xlkA1 LYS 31 H 0.19 0.05 0.13 -0.55 8.42 8.24 1xlkA1 LYS 31 HA 0.03 0.05 0.46 -0.75 4.32 4.11 1xlkA1 ASN 32 H 0.04 0.04 0.15 -0.55 8.53 8.20 1xlkA1 ASN 32 HA 0.07 0.14 0.52 -0.75 4.76 4.74 1xlkA1 ASN 32 HB2 0.04 -0.07 0.11 -0.04 2.88 2.92 1xlkA1 ASN 32 HB3 0.06 0.09 -0.02 -0.04 2.79 2.88 1xlkA1 ASN 32 HD21 0.06 -0.04 0.06 -0.04 7.03 7.06 1xlkA1 ASN 32 HD22 0.07 0.07 0.11 -0.04 7.74 7.95 1xlkA1 LEU 33 H 0.12 0.19 0.18 -0.55 8.37 8.31 1xlkA1 LEU 33 HA 0.08 0.12 0.79 -0.75 4.35 4.58 1xlkA1 LEU 33 HB2 0.25 0.13 -0.01 -0.04 1.64 1.97 1xlkA1 LEU 33 HB3 0.17 -0.02 0.08 -0.04 1.64 1.83 1xlkA1 LEU 33 HG 0.22 0.04 -0.28 -0.04 1.64 1.57 1xlkA1 LEU 33 HD13 0.30 -0.03 -0.04 -0.04 0.93 1.11 1xlkA1 LEU 33 HD23 0.28 0.03 -0.21 -0.04 0.89 0.95 1xlkA1 ASP 34 H 0.06 0.14 0.14 -0.55 8.40 8.20 1xlkA1 ASP 34 HA 0.07 0.19 0.55 -0.75 4.63 4.68 1xlkA1 ASP 34 HB2 0.04 0.10 0.11 -0.04 2.71 2.91 1xlkA1 ASP 34 HB3 0.05 -0.09 0.14 -0.04 2.70 2.77 1xlkA1 PRO 35 HA 0.17 0.07 0.31 -0.51 4.44 4.49 1xlkA1 PRO 35 HB2 0.21 0.04 0.04 -0.04 2.28 2.53 1xlkA1 PRO 35 HB3 0.10 0.04 0.10 -0.04 2.02 2.22 1xlkA1 PRO 35 HG2 0.03 0.08 0.15 -0.04 2.03 2.25 1xlkA1 PRO 35 HG3 0.04 0.16 0.15 -0.04 2.03 2.35 1xlkA1 PRO 35 HD2 0.07 0.04 0.24 -0.04 3.68 4.00 1xlkA1 PRO 35 HD3 0.07 0.28 0.35 -0.04 3.65 4.32 1xlkA1 VAL 36 H 0.12 0.13 -0.17 -0.55 8.24 7.78 1xlkA1 VAL 36 HA 0.12 0.12 0.39 -0.75 4.13 4.02 1xlkA1 VAL 36 HB 0.08 -0.05 0.04 -0.04 2.12 2.14 1xlkA1 VAL 36 HG13 0.13 0.02 -0.07 -0.04 0.97 1.01 1xlkA1 VAL 36 HG23 0.09 0.04 -0.06 -0.04 0.95 0.98 1xlkA1 GLU 37 H 0.10 0.11 -0.21 -0.55 8.60 8.05 1xlkA1 GLU 37 HA 0.06 0.09 0.49 -0.75 4.29 4.17 1xlkA1 GLU 37 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 1xlkA1 GLU 37 HB3 0.10 0.10 0.05 -0.04 1.99 2.21 1xlkA1 GLU 37 HG2 -0.05 -0.00 -0.04 -0.04 2.34 2.21 1xlkA1 GLU 37 HG3 -0.06 0.01 0.06 -0.04 2.34 2.32 1xlkA1 ALA 38 H 0.17 0.33 -0.24 -0.55 8.40 8.12 1xlkA1 ALA 38 HA 0.41 0.02 0.30 -0.75 4.34 4.31 1xlkA1 ALA 38 HB3 0.24 0.04 0.04 -0.04 1.41 1.69 1xlkA1 VAL 39 H 0.12 0.49 -0.10 -0.55 8.24 8.20 1xlkA1 VAL 39 HA 0.02 0.02 0.31 -0.75 4.13 3.73 1xlkA1 VAL 39 HB -0.05 0.09 0.12 -0.04 2.12 2.25 1xlkA1 VAL 39 HG13 -0.27 0.01 -0.26 -0.04 0.97 0.40 1xlkA1 VAL 39 HG23 -0.04 0.02 -0.00 -0.04 0.95 0.89 1xlkA1 HIS 40 H 0.07 0.36 -0.18 -0.55 8.41 8.12 1xlkA1 HIS 40 HA -0.07 0.11 0.48 -0.75 4.63 4.39 1xlkA1 HIS 40 HB2 -0.09 -0.02 0.18 -0.04 3.26 3.30 1xlkA1 HIS 40 HB3 -0.10 -0.01 0.02 -0.04 3.20 3.06 1xlkA1 HIS 40 HD2 -0.06 0.03 -0.00 -0.04 6.97 6.90 1xlkA1 HIS 40 HE1 -0.04 -0.07 0.01 -0.04 7.75 7.60 1xlkA1 LYS 41 H -0.13 0.68 -0.03 -0.55 8.42 8.39 1xlkA1 LYS 41 HA -0.34 0.01 0.35 -0.75 4.32 3.58 1xlkA1 LYS 41 HB2 -0.69 0.26 0.18 -0.04 1.87 1.58 1xlkA1 LYS 41 HB3 -1.50 -0.02 -0.04 -0.04 1.79 0.19 1xlkA1 LYS 41 HG2 -2.17 -0.05 -0.00 -0.04 1.46 -0.80 1xlkA1 LYS 41 HG3 -0.71 0.00 0.06 -0.04 1.46 0.78 1xlkA1 LYS 41 HD2 -0.40 0.04 0.04 -0.04 1.69 1.33 1xlkA1 LYS 41 HD3 -0.70 -0.05 -0.03 -0.04 1.68 0.85 1xlkA1 LYS 41 HE2 -0.54 -0.02 -0.01 -0.04 2.99 2.37 1xlkA1 LYS 41 HE3 -0.37 0.03 -0.01 -0.04 2.99 2.60 1xlkA1 LEU 42 H -0.09 0.55 -0.13 -0.55 8.37 8.15 1xlkA1 LEU 42 HA -0.05 -0.01 0.41 -0.75 4.35 3.96 1xlkA1 LEU 42 HB2 0.05 0.11 -0.01 -0.04 1.64 1.75 1xlkA1 LEU 42 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 1xlkA1 LEU 42 HG 0.19 0.17 0.02 -0.04 1.64 1.98 1xlkA1 LEU 42 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.89 1xlkA1 LEU 42 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 1xlkA1 ALA 43 H -0.05 0.38 -0.23 -0.55 8.40 7.96 1xlkA1 ALA 43 HA -0.00 0.13 0.42 -0.75 4.34 4.14 1xlkA1 ALA 43 HB3 -0.07 0.06 0.16 -0.04 1.41 1.52 1xlkA1 GLU 44 H -0.07 0.45 -0.12 -0.55 8.60 8.31 1xlkA1 GLU 44 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1xlkA1 GLU 44 HB2 -0.07 -0.01 -0.03 -0.04 2.09 1.93 1xlkA1 GLU 44 HB3 -0.04 -0.05 0.11 -0.04 1.99 1.97 1xlkA1 GLU 44 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.22 1xlkA1 GLU 44 HG3 -0.12 0.20 0.13 -0.04 2.34 2.51 1xlkA1 LEU 45 H -0.04 0.21 -0.27 -0.55 8.37 7.72 1xlkA1 LEU 45 HA 0.01 0.05 0.62 -0.75 4.35 4.28 1xlkA1 LEU 45 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 1xlkA1 LEU 45 HB3 0.02 -0.06 0.07 -0.04 1.64 1.64 1xlkA1 LEU 45 HG -0.09 0.34 0.08 -0.04 1.64 1.93 1xlkA1 LEU 45 HD13 0.13 -0.05 -0.02 -0.04 0.93 0.95 1xlkA1 LEU 45 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 1xlkA1 GLY 46 H 0.06 0.36 -0.13 -0.55 8.43 8.17 1xlkA1 GLY 46 HA2 0.10 0.06 0.19 -0.51 4.01 3.85 1xlkA1 GLY 46 HA3 0.15 0.15 0.77 -0.51 4.01 4.57 1xlkA1 ALA 47 H 0.14 0.35 0.09 -0.55 8.40 8.43 1xlkA1 ALA 47 HA 0.38 0.01 0.29 -0.75 4.34 4.26 1xlkA1 ALA 47 HB3 0.30 -0.02 -0.06 -0.04 1.41 1.58 1xlkA1 TYR 48 H 0.31 0.53 0.36 -0.55 8.29 8.94 1xlkA1 TYR 48 HA 0.00 0.12 0.75 -0.75 4.56 4.68 1xlkA1 TYR 48 HB2 -0.06 0.09 0.27 -0.04 3.06 3.32 1xlkA1 TYR 48 HB3 -0.04 -0.03 0.03 -0.04 2.98 2.90 1xlkA1 TYR 48 HD2 -0.15 -0.03 -0.04 -0.04 7.15 6.90 1xlkA1 TYR 48 HE2 -0.19 -0.03 -0.02 -0.04 6.85 6.57 1xlkA1 GLY 49 H 0.20 0.29 0.32 -0.55 8.43 8.70 1xlkA1 GLY 49 HA2 -0.06 0.13 0.73 -0.51 4.01 4.30 1xlkA1 GLY 49 HA3 -0.06 0.06 0.27 -0.51 4.01 3.77 1xlkA1 ILE 50 H 0.10 0.63 0.35 -0.55 8.25 8.78 1xlkA1 ILE 50 HA 0.23 0.23 0.89 -0.75 4.18 4.78 1xlkA1 ILE 50 HB 0.15 0.01 -0.06 -0.04 1.89 1.95 1xlkA1 ILE 50 HG12 0.26 -0.06 0.21 -0.04 1.49 1.86 1xlkA1 ILE 50 HG13 0.22 -0.01 -0.07 -0.04 1.21 1.32 1xlkA1 ILE 50 HG23 0.25 0.04 -0.03 -0.04 0.93 1.15 1xlkA1 ILE 50 HD13 0.35 -0.04 -0.06 -0.04 0.88 1.09 1xlkA1 THR 51 H 0.23 0.30 0.46 -0.55 8.28 8.72 1xlkA1 THR 51 HA 0.16 0.35 0.89 -0.75 4.39 5.04 1xlkA1 THR 51 HB 0.05 0.21 0.08 -0.04 4.32 4.62 1xlkA1 THR 51 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.99 1xlkA1 PHE 52 H -0.24 0.46 0.31 -0.55 8.34 8.32 1xlkA1 PHE 52 HA 0.60 -0.09 0.64 -0.75 4.62 5.02 1xlkA1 PHE 52 HB2 0.16 -0.04 0.12 -0.04 3.15 3.35 1xlkA1 PHE 52 HB3 0.17 0.09 -0.07 -0.04 3.06 3.20 1xlkA1 PHE 52 HD2 0.09 0.04 -0.40 -0.04 7.28 6.98 1xlkA1 PHE 52 HE2 0.09 0.05 -0.10 -0.04 7.38 7.38 1xlkA1 PHE 52 HZ 0.02 0.06 -0.09 -0.04 7.32 7.28 1xlkA1 HIS 53 H 0.41 0.11 0.16 -0.55 8.41 8.54 1xlkA1 HIS 53 HA -0.10 0.28 0.66 -0.75 4.63 4.72 1xlkA1 HIS 53 HB2 0.05 -0.11 -0.07 -0.04 3.26 3.10 1xlkA1 HIS 53 HB3 -0.06 -0.09 -0.22 -0.04 3.20 2.79 1xlkA1 HIS 53 HD2 -0.10 0.14 -0.32 -0.04 6.97 6.64 1xlkA1 HIS 53 HE1 -2.12 0.05 -0.12 -0.04 7.75 5.53 1xlkA1 ASP 54 H 0.10 0.46 0.31 -0.55 8.40 8.73 1xlkA1 ASP 54 HA 0.30 0.11 0.36 -0.75 4.63 4.65 1xlkA1 ASP 54 HB2 0.11 0.10 0.13 -0.04 2.71 3.00 1xlkA1 ASP 54 HB3 0.12 0.12 0.22 -0.04 2.70 3.12 1xlkA1 ASN 55 H 0.10 -0.02 -0.07 -0.55 8.53 7.99 1xlkA1 ASN 55 HA 0.10 0.51 0.35 -0.75 4.76 4.96 1xlkA1 ASN 55 HB2 0.05 -0.08 0.07 -0.04 2.88 2.88 1xlkA1 ASN 55 HB3 0.12 -0.05 0.13 -0.04 2.79 2.96 1xlkA1 ASN 55 HD21 0.11 0.02 -0.05 -0.04 7.03 7.07 1xlkA1 ASN 55 HD22 0.11 0.69 -0.08 -0.04 7.74 8.41 1xlkA1 ASP 56 H 0.24 0.64 -0.29 -0.55 8.40 8.43 1xlkA1 ASP 56 HA 0.19 0.08 0.39 -0.75 4.63 4.53 1xlkA1 ASP 56 HB2 0.34 0.04 0.08 -0.04 2.71 3.13 1xlkA1 ASP 56 HB3 0.31 0.04 0.01 -0.04 2.70 3.02 1xlkA1 LEU 57 H 0.07 0.26 -0.01 -0.55 8.37 8.14 1xlkA1 LEU 57 HA -0.12 0.10 0.75 -0.75 4.35 4.32 1xlkA1 LEU 57 HB2 -0.64 -0.08 0.01 -0.04 1.64 0.90 1xlkA1 LEU 57 HB3 -0.31 0.11 0.13 -0.04 1.64 1.53 1xlkA1 LEU 57 HG -0.35 -0.01 -0.22 -0.04 1.64 1.02 1xlkA1 LEU 57 HD13 -0.62 -0.00 0.01 -0.04 0.93 0.28 1xlkA1 LEU 57 HD23 -1.22 0.01 -0.07 -0.04 0.89 -0.44 1xlkA1 ILE 58 H 0.01 0.53 0.19 -0.55 8.25 8.43 1xlkA1 ILE 58 HA 0.00 0.14 0.78 -0.75 4.18 4.34 1xlkA1 ILE 58 HB 0.02 0.00 0.09 -0.04 1.89 1.97 1xlkA1 ILE 58 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.39 1xlkA1 ILE 58 HG13 -0.09 -0.09 -0.34 -0.04 1.21 0.65 1xlkA1 ILE 58 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1xlkA1 ILE 58 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.82 1xlkA1 PRO 59 HA 0.11 0.08 0.41 -0.51 4.44 4.52 1xlkA1 PRO 59 HB2 0.07 -0.11 0.00 -0.04 2.28 2.21 1xlkA1 PRO 59 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 1xlkA1 PRO 59 HG2 0.04 -0.02 0.05 -0.04 2.03 2.07 1xlkA1 PRO 59 HG3 0.05 0.13 0.02 -0.04 2.03 2.19 1xlkA1 PRO 59 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 1xlkA1 PRO 59 HD3 0.02 0.42 0.18 -0.04 3.65 4.23 1xlkA1 PHE 60 H 0.26 0.13 0.19 -0.55 8.34 8.36 1xlkA1 PHE 60 HA 0.05 0.10 0.38 -0.75 4.62 4.40 1xlkA1 PHE 60 HB2 0.09 -0.01 0.17 -0.04 3.15 3.35 1xlkA1 PHE 60 HB3 0.09 -0.05 0.11 -0.04 3.06 3.17 1xlkA1 PHE 60 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.24 1xlkA1 PHE 60 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1xlkA1 PHE 60 HZ -0.23 -0.00 -0.02 -0.04 7.32 7.02 1xlkA1 ASP 61 H 0.22 0.00 -0.15 -0.55 8.40 7.92 1xlkA1 ASP 61 HA 0.01 0.19 0.62 -0.75 4.63 4.69 1xlkA1 ASP 61 HB2 0.08 0.02 0.11 -0.04 2.71 2.87 1xlkA1 ASP 61 HB3 0.19 -0.00 0.04 -0.04 2.70 2.89 1xlkA1 ALA 62 H 0.02 0.42 -0.43 -0.55 8.40 7.86 1xlkA1 ALA 62 HA 0.02 -0.08 0.34 -0.75 4.34 3.86 1xlkA1 ALA 62 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1xlkA1 THR 63 H 0.01 0.02 0.20 -0.55 8.28 7.96 1xlkA1 THR 63 HA -0.01 0.20 0.48 -0.75 4.39 4.31 1xlkA1 THR 63 HB 0.00 -0.00 0.17 -0.04 4.32 4.45 1xlkA1 THR 63 HG23 0.01 0.05 0.10 -0.04 1.22 1.33 1xlkA1 GLU 64 H -0.00 0.18 0.15 -0.55 8.60 8.39 1xlkA1 GLU 64 HA -0.00 0.15 0.28 -0.75 4.29 3.96 1xlkA1 ALA 65 H 0.00 0.04 -0.13 -0.55 8.40 7.76 1xlkA1 ALA 65 HA 0.01 0.13 0.46 -0.75 4.34 4.19 1xlkA1 ALA 65 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1xlkA1 GLU 66 H 0.01 0.02 -0.17 -0.55 8.60 7.91 1xlkA1 GLU 66 HA 0.01 0.04 0.33 -0.75 4.29 3.91 1xlkA1 GLU 66 HB2 0.01 0.11 0.12 -0.04 2.09 2.29 1xlkA1 GLU 66 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 1xlkA1 GLU 66 HG2 0.01 0.07 0.07 -0.04 2.34 2.45 1xlkA1 GLU 66 HG3 0.01 -0.07 0.09 -0.04 2.34 2.32 1xlkA1 ARG 67 H 0.00 0.47 -0.26 -0.55 8.46 8.13 1xlkA1 ARG 67 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 1xlkA1 ARG 67 HB2 -0.00 0.06 -0.03 -0.04 1.90 1.89 1xlkA1 ARG 67 HB3 0.00 0.09 0.02 -0.04 1.80 1.87 1xlkA1 ARG 67 HG2 0.02 0.02 -0.29 -0.04 1.67 1.37 1xlkA1 ARG 67 HG3 0.01 -0.05 0.00 -0.04 1.67 1.58 1xlkA1 ARG 67 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1xlkA1 ARG 67 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.10 1xlkA1 GLU 68 H 0.01 0.54 -0.19 -0.55 8.60 8.41 1xlkA1 GLU 68 HA 0.02 0.07 0.61 -0.75 4.29 4.23 1xlkA1 GLU 68 HB2 0.02 0.18 0.21 -0.04 2.09 2.46 1xlkA1 GLU 68 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1xlkA1 GLU 68 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1xlkA1 GLU 68 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 1xlkA1 LYS 69 H 0.02 0.47 -0.10 -0.55 8.42 8.25 1xlkA1 LYS 69 HA 0.02 0.04 0.43 -0.75 4.32 4.05 1xlkA1 LYS 69 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1xlkA1 LYS 69 HB3 0.02 0.06 0.22 -0.04 1.79 2.05 1xlkA1 LYS 69 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1xlkA1 LYS 69 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1xlkA1 LYS 69 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1xlkA1 LYS 69 HD3 0.02 0.03 -0.22 -0.04 1.68 1.47 1xlkA1 LYS 69 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.91 1xlkA1 LYS 69 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1xlkA1 ILE 70 H 0.02 0.63 0.07 -0.55 8.25 8.42 1xlkA1 ILE 70 HA 0.03 -0.04 0.29 -0.75 4.18 3.70 1xlkA1 ILE 70 HB -0.01 0.07 0.10 -0.04 1.89 2.01 1xlkA1 ILE 70 HG12 0.01 -0.05 0.09 -0.04 1.49 1.50 1xlkA1 ILE 70 HG13 0.01 0.04 0.15 -0.04 1.21 1.37 1xlkA1 ILE 70 HG23 -0.05 0.05 -0.08 -0.04 0.93 0.80 1xlkA1 ILE 70 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 1xlkA1 LEU 71 H 0.02 0.48 -0.29 -0.55 8.37 8.04 1xlkA1 LEU 71 HA 0.09 -0.02 0.46 -0.75 4.35 4.12 1xlkA1 LEU 71 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 1xlkA1 LEU 71 HB3 0.07 -0.00 0.03 -0.04 1.64 1.70 1xlkA1 LEU 71 HG 0.01 0.07 0.07 -0.04 1.64 1.74 1xlkA1 LEU 71 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1xlkA1 LEU 71 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1xlkA1 GLY 72 H 0.05 0.56 -0.19 -0.55 8.43 8.30 1xlkA1 GLY 72 HA2 0.04 0.02 0.45 -0.51 4.01 4.02 1xlkA1 GLY 72 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 1xlkA1 ASP 73 H 0.06 0.64 -0.04 -0.55 8.40 8.51 1xlkA1 ASP 73 HA 0.04 0.01 0.41 -0.75 4.63 4.34 1xlkA1 ASP 73 HB2 0.08 0.18 0.17 -0.04 2.71 3.09 1xlkA1 ASP 73 HB3 0.08 -0.11 0.00 -0.04 2.70 2.63 1xlkA1 PHE 74 H 0.19 0.59 -0.05 -0.55 8.34 8.51 1xlkA1 PHE 74 HA -0.01 -0.04 0.41 -0.75 4.62 4.22 1xlkA1 PHE 74 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.12 1xlkA1 PHE 74 HB3 -0.06 0.09 0.15 -0.04 3.06 3.20 1xlkA1 PHE 74 HD2 -0.05 -0.01 -0.10 -0.04 7.28 7.07 1xlkA1 PHE 74 HE2 0.04 0.02 -0.08 -0.04 7.38 7.33 1xlkA1 PHE 74 HZ 0.11 0.01 -0.12 -0.04 7.32 7.29 1xlkA1 ASN 75 H 0.11 0.68 -0.09 -0.55 8.53 8.69 1xlkA1 ASN 75 HA -0.09 0.05 0.42 -0.75 4.76 4.38 1xlkA1 ASN 75 HB2 0.05 0.12 0.17 -0.04 2.88 3.18 1xlkA1 ASN 75 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 1xlkA1 ASN 75 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.02 1xlkA1 ASN 75 HD22 0.07 -0.04 -0.05 -0.04 7.74 7.68 1xlkA1 GLN 76 H -0.01 0.36 -0.38 -0.55 8.47 7.90 1xlkA1 GLN 76 HA -0.02 0.04 0.51 -0.75 4.36 4.14 1xlkA1 GLN 76 HB2 0.01 0.14 0.17 -0.04 2.15 2.43 1xlkA1 GLN 76 HB3 0.01 0.14 0.23 -0.04 2.02 2.37 1xlkA1 GLN 76 HG2 0.02 -0.05 0.01 -0.04 2.40 2.33 1xlkA1 GLN 76 HG3 0.02 -0.03 -0.15 -0.04 2.39 2.19 1xlkA1 GLN 76 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1xlkA1 GLN 76 HE22 -0.00 -0.04 0.04 -0.04 7.69 7.65 1xlkA1 ALA 77 H -0.06 0.45 0.01 -0.55 8.40 8.25 1xlkA1 ALA 77 HA -0.09 -0.01 0.37 -0.75 4.34 3.86 1xlkA1 ALA 77 HB3 -0.14 0.02 0.14 -0.04 1.41 1.39 1xlkA1 LEU 78 H -0.30 0.45 -0.20 -0.55 8.37 7.77 1xlkA1 LEU 78 HA -0.24 -0.04 0.45 -0.75 4.35 3.76 1xlkA1 LEU 78 HB2 -0.23 0.09 0.12 -0.04 1.64 1.57 1xlkA1 LEU 78 HB3 -0.17 0.13 -0.03 -0.04 1.64 1.53 1xlkA1 LEU 78 HG -0.87 0.00 0.01 -0.04 1.64 0.74 1xlkA1 LEU 78 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.63 1xlkA1 LEU 78 HD23 -0.23 0.05 -0.11 -0.04 0.89 0.56 1xlkA1 LYS 79 H -0.11 0.42 -0.19 -0.55 8.42 7.98 1xlkA1 LYS 79 HA -0.06 0.06 0.44 -0.75 4.32 4.00 1xlkA1 ASP 80 H -0.07 0.57 -0.02 -0.55 8.40 8.34 1xlkA1 ASP 80 HA -0.02 -0.02 0.36 -0.75 4.63 4.20 1xlkA1 ASP 80 HB2 -0.07 0.05 0.14 -0.04 2.71 2.79 1xlkA1 ASP 80 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.66 1xlkA1 THR 81 H -0.18 0.51 -0.09 -0.55 8.28 7.97 1xlkA1 THR 81 HA -0.09 0.13 0.80 -0.75 4.39 4.48 1xlkA1 THR 81 HB -0.13 -0.03 0.08 -0.04 4.32 4.20 1xlkA1 THR 81 HG23 -0.42 0.01 -0.03 -0.04 1.22 0.74 1xlkA1 GLY 82 H -0.10 0.60 -0.03 -0.55 8.43 8.35 1xlkA1 GLY 82 HA2 -0.08 0.03 0.31 -0.51 4.01 3.76 1xlkA1 GLY 82 HA3 -0.06 0.05 0.55 -0.51 4.01 4.04 1xlkA1 LEU 83 H -0.13 -0.00 -0.09 -0.55 8.37 7.60 1xlkA1 LEU 83 HA -0.16 0.20 0.48 -0.75 4.35 4.11 1xlkA1 LEU 83 HB2 -0.13 -0.08 0.07 -0.04 1.64 1.46 1xlkA1 LEU 83 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 1xlkA1 LEU 83 HG -0.03 -0.01 -0.26 -0.04 1.64 1.30 1xlkA1 LEU 83 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.67 1xlkA1 LEU 83 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.70 1xlkA1 LYS 84 H -0.31 0.38 0.43 -0.55 8.42 8.37 1xlkA1 LYS 84 HA -0.12 0.09 0.55 -0.75 4.32 4.07 1xlkA1 LYS 84 HB2 -0.37 0.09 0.12 -0.04 1.87 1.66 1xlkA1 LYS 84 HB3 -0.74 0.13 0.22 -0.04 1.79 1.36 1xlkA1 LYS 84 HG2 -0.43 0.01 0.00 -0.04 1.46 1.01 1xlkA1 LYS 84 HG3 -0.21 -0.10 -0.11 -0.04 1.46 1.00 1xlkA1 LYS 84 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.60 1xlkA1 LYS 84 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1xlkA1 LYS 84 HE2 0.02 -0.09 -0.38 -0.04 2.99 2.50 1xlkA1 LYS 84 HE3 0.02 0.24 -0.01 -0.04 2.99 3.19 1xlkA1 VAL 85 H -0.01 0.32 -0.00 -0.55 8.24 8.00 1xlkA1 VAL 85 HA 0.12 0.29 0.89 -0.75 4.13 4.68 1xlkA1 VAL 85 HB 0.14 0.22 0.17 -0.04 2.12 2.60 1xlkA1 VAL 85 HG13 0.23 -0.04 -0.05 -0.04 0.97 1.07 1xlkA1 VAL 85 HG23 0.33 -0.03 -0.12 -0.04 0.95 1.09 1xlkA1 PRO 86 HA 0.05 0.14 0.66 -0.51 4.44 4.77 1xlkA1 PRO 86 HB2 0.14 -0.01 -0.04 -0.04 2.28 2.33 1xlkA1 PRO 86 HB3 0.14 0.08 0.09 -0.04 2.02 2.29 1xlkA1 PRO 86 HG2 0.17 -0.02 -0.11 -0.04 2.03 2.04 1xlkA1 PRO 86 HG3 0.06 0.07 -0.11 -0.04 2.03 2.01 1xlkA1 PRO 86 HD2 0.10 0.09 0.04 -0.04 3.68 3.87 1xlkA1 PRO 86 HD3 0.03 0.23 -0.34 -0.04 3.65 3.53 1xlkA1 MET 87 H -0.00 0.27 -0.04 -0.55 8.47 8.16 1xlkA1 MET 87 HA -0.11 0.50 0.78 -0.75 4.52 4.94 1xlkA1 MET 87 HB2 -0.27 0.11 -0.20 -0.04 2.15 1.75 1xlkA1 MET 87 HB3 -0.23 -0.11 -0.08 -0.04 2.03 1.57 1xlkA1 MET 87 HG2 -0.35 0.07 -0.18 -0.04 2.63 2.13 1xlkA1 MET 87 HG3 -0.93 -0.03 -0.18 -0.04 2.56 1.37 1xlkA1 MET 87 HE3 -0.20 -0.03 -0.24 -0.04 2.10 1.59 1xlkA1 VAL 88 H -0.17 0.56 0.37 -0.55 8.24 8.45 1xlkA1 VAL 88 HA -0.49 0.07 0.87 -0.75 4.13 3.83 1xlkA1 VAL 88 HB -0.07 0.05 0.10 -0.04 2.12 2.15 1xlkA1 VAL 88 HG13 -0.22 -0.03 -0.05 -0.04 0.97 0.63 1xlkA1 VAL 88 HG23 -0.41 0.00 -0.15 -0.04 0.95 0.35 1xlkA1 THR 89 H -0.36 0.53 0.47 -0.55 8.28 8.38 1xlkA1 THR 89 HA -0.73 0.26 0.74 -0.75 4.39 3.91 1xlkA1 THR 89 HB -0.36 0.01 -0.11 -0.04 4.32 3.82 1xlkA1 THR 89 HG23 -0.56 -0.02 -0.20 -0.04 1.22 0.40 1xlkA1 THR 90 H -0.18 0.31 0.25 -0.55 8.28 8.10 1xlkA1 THR 90 HA -0.01 0.01 0.98 -0.75 4.39 4.62 1xlkA1 THR 90 HB -0.10 -0.05 -0.06 -0.04 4.32 4.06 1xlkA1 THR 90 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1xlkA1 ASN 91 H -0.10 0.19 0.16 -0.55 8.53 8.23 1xlkA1 ASN 91 HA -0.63 0.22 0.90 -0.75 4.76 4.50 1xlkA1 ASN 91 HB2 -0.40 0.03 0.00 -0.04 2.88 2.48 1xlkA1 ASN 91 HB3 -0.21 -0.01 0.21 -0.04 2.79 2.74 1xlkA1 ASN 91 HD21 -0.40 0.06 -0.01 -0.04 7.03 6.64 1xlkA1 ASN 91 HD22 -0.35 0.04 -0.05 -0.04 7.74 7.34 1xlkA1 LEU 92 H -0.43 0.33 0.01 -0.55 8.37 7.74 1xlkA1 LEU 92 HA -1.38 0.18 0.66 -0.75 4.35 3.05 1xlkA1 LEU 92 HB2 -0.39 0.05 0.07 -0.04 1.64 1.33 1xlkA1 LEU 92 HB3 -0.71 -0.05 0.15 -0.04 1.64 0.99 1xlkA1 LEU 92 HG -0.35 -0.04 -0.28 -0.04 1.64 0.93 1xlkA1 LEU 92 HD13 -0.49 -0.00 -0.05 -0.04 0.93 0.35 1xlkA1 LEU 92 HD23 -0.56 0.06 -0.08 -0.04 0.89 0.26 1xlkA1 PHE 93 H -0.94 -0.10 -0.17 -0.55 8.34 6.58 1xlkA1 PHE 93 HA -0.06 0.30 0.79 -0.75 4.62 4.89 1xlkA1 PHE 93 HB2 -0.09 0.12 -0.09 -0.04 3.15 3.05 1xlkA1 PHE 93 HB3 -0.31 -0.03 -0.17 -0.04 3.06 2.51 1xlkA1 PHE 93 HD2 -0.11 0.04 -0.18 -0.04 7.28 6.99 1xlkA1 PHE 93 HE2 -0.03 0.10 0.02 -0.04 7.38 7.43 1xlkA1 PHE 93 HZ -0.68 0.01 -0.04 -0.04 7.32 6.57 1xlkA1 SER 94 H -0.42 -0.10 0.02 -0.55 8.46 7.42 1xlkA1 SER 94 HA 0.11 0.31 0.62 -0.75 4.49 4.78 1xlkA1 SER 94 HB2 -0.03 -0.03 -0.05 -0.04 3.95 3.79 1xlkA1 SER 94 HB3 0.04 0.08 -0.00 -0.04 3.93 4.01 1xlkA1 HIS 95 H 0.15 -0.02 -0.05 -0.55 8.41 7.95 1xlkA1 HIS 95 HA -0.15 0.20 0.54 -0.75 4.63 4.47 1xlkA1 HIS 95 HB2 -0.48 0.02 0.08 -0.04 3.26 2.85 1xlkA1 HIS 95 HB3 -0.20 -0.05 0.02 -0.04 3.20 2.93 1xlkA1 HIS 95 HD2 -0.92 -0.00 0.02 -0.04 6.97 6.03 1xlkA1 HIS 95 HE1 -0.21 0.05 -0.01 -0.04 7.75 7.53 1xlkA1 PRO 96 HA -0.08 0.13 0.29 -0.51 4.44 4.28 1xlkA1 PRO 96 HB2 -0.27 -0.03 0.06 -0.04 2.28 1.99 1xlkA1 PRO 96 HB3 -0.13 0.06 0.07 -0.04 2.02 1.97 1xlkA1 PRO 96 HG2 -0.28 0.04 0.08 -0.04 2.03 1.84 1xlkA1 PRO 96 HG3 -0.17 0.11 0.09 -0.04 2.03 2.02 1xlkA1 PRO 96 HD2 -1.25 0.05 0.19 -0.04 3.68 2.63 1xlkA1 PRO 96 HD3 -0.38 0.20 0.25 -0.04 3.65 3.68 1xlkA1 VAL 97 H 0.29 0.07 -0.31 -0.55 8.24 7.74 1xlkA1 VAL 97 HA -0.08 0.05 0.34 -0.75 4.13 3.69 1xlkA1 VAL 97 HB -0.10 -0.01 0.06 -0.04 2.12 2.03 1xlkA1 VAL 97 HG13 -0.98 0.00 -0.15 -0.04 0.97 -0.19 1xlkA1 VAL 97 HG23 -0.25 0.00 -0.03 -0.04 0.95 0.64 1xlkA1 PHE 98 H -0.08 0.32 -0.38 -0.55 8.34 7.65 1xlkA1 PHE 98 HA 0.04 0.28 0.54 -0.75 4.62 4.73 1xlkA1 PHE 98 HB2 0.00 0.07 -0.28 -0.04 3.15 2.91 1xlkA1 PHE 98 HB3 -0.01 0.11 -0.14 -0.04 3.06 2.99 1xlkA1 PHE 98 HD2 0.02 0.04 -0.13 -0.04 7.28 7.17 1xlkA1 PHE 98 HE2 0.13 0.01 -0.01 -0.04 7.38 7.47 1xlkA1 PHE 98 HZ -0.01 0.04 -0.07 -0.04 7.32 7.24 1xlkA1 LYS 99 H 0.05 0.44 -0.42 -0.55 8.42 7.93 1xlkA1 LYS 99 HA 0.04 0.08 0.15 -0.75 4.32 3.84 1xlkA1 LYS 99 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 1xlkA1 LYS 99 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1xlkA1 LYS 99 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1xlkA1 LYS 99 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.27 1xlkA1 LYS 99 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1xlkA1 LYS 99 HD3 -0.02 0.07 0.06 -0.04 1.68 1.75 1xlkA1 LYS 99 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1xlkA1 LYS 99 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1xlkA1 ASP 100 H 0.07 0.15 -0.25 -0.55 8.40 7.81 1xlkA1 ASP 100 HA 0.01 0.20 0.81 -0.75 4.63 4.90 1xlkA1 ASP 100 HB2 0.04 -0.02 0.06 -0.04 2.71 2.74 1xlkA1 ASP 100 HB3 0.06 -0.11 0.10 -0.04 2.70 2.71 1xlkA1 GLY 101 H 0.09 0.59 -0.22 -0.55 8.43 8.34 1xlkA1 GLY 101 HA2 -0.02 -0.09 0.04 -0.51 4.01 3.42 1xlkA1 GLY 101 HA3 0.04 0.12 0.60 -0.51 4.01 4.26 1xlkA1 GLY 102 H -0.01 -0.00 -0.03 -0.55 8.43 7.84 1xlkA1 GLY 102 HA2 0.36 0.21 0.65 -0.51 4.01 4.72 1xlkA1 GLY 102 HA3 -0.07 0.02 0.34 -0.51 4.01 3.78 1xlkA1 PHE 103 H 0.01 0.10 0.09 -0.55 8.34 7.98 1xlkA1 PHE 103 HA 0.05 0.17 0.31 -0.75 4.62 4.39 1xlkA1 PHE 103 HB2 0.02 -0.07 0.06 -0.04 3.15 3.12 1xlkA1 PHE 103 HB3 0.05 0.12 -0.08 -0.04 3.06 3.11 1xlkA1 PHE 103 HD2 0.04 0.02 -0.05 -0.04 7.28 7.24 1xlkA1 PHE 103 HE2 0.05 0.04 -0.17 -0.04 7.38 7.26 1xlkA1 PHE 103 HZ 0.06 0.07 -0.13 -0.04 7.32 7.29 1xlkA1 THR 104 H 0.16 -0.07 -0.30 -0.55 8.28 7.52 1xlkA1 THR 104 HA 0.13 0.31 0.93 -0.75 4.39 5.01 1xlkA1 THR 104 HB 0.19 0.00 0.14 -0.04 4.32 4.61 1xlkA1 THR 104 HG23 0.17 -0.01 -0.12 -0.04 1.22 1.22 1xlkA1 SER 105 H 0.15 0.19 -0.50 -0.55 8.46 7.75 1xlkA1 SER 105 HA 0.09 0.24 0.28 -0.75 4.49 4.35 1xlkA1 SER 105 HB2 0.15 0.15 -0.37 -0.04 3.95 3.84 1xlkA1 SER 105 HB3 0.12 0.05 -0.17 -0.04 3.93 3.90 1xlkA1 ASN 106 H 0.07 0.09 0.16 -0.55 8.53 8.31 1xlkA1 ASN 106 HA 0.06 0.10 0.43 -0.75 4.76 4.60 1xlkA1 ASN 106 HB2 0.05 -0.05 0.20 -0.04 2.88 3.04 1xlkA1 ASN 106 HB3 0.04 -0.02 0.05 -0.04 2.79 2.82 1xlkA1 ASN 106 HD21 0.06 0.42 0.21 -0.04 7.03 7.68 1xlkA1 ASN 106 HD22 0.05 -0.09 0.10 -0.04 7.74 7.76 1xlkA1 ASP 107 H 0.05 0.03 -0.03 -0.55 8.40 7.91 1xlkA1 ASP 107 HA 0.04 0.08 0.55 -0.75 4.63 4.54 1xlkA1 ASP 107 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 1xlkA1 ASP 107 HB3 0.05 0.01 0.12 -0.04 2.70 2.83 1xlkA1 ARG 108 H 0.04 0.20 0.18 -0.55 8.46 8.32 1xlkA1 ARG 108 HA 0.06 0.18 0.29 -0.75 4.34 4.11 1xlkA1 ARG 108 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 1xlkA1 ARG 108 HB3 0.03 -0.04 0.06 -0.04 1.80 1.81 1xlkA1 ARG 108 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.51 1xlkA1 ARG 108 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 1xlkA1 ARG 108 HD2 0.02 0.04 0.01 -0.04 3.22 3.24 1xlkA1 ARG 108 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1xlkA1 SER 109 H 0.04 0.07 -0.12 -0.55 8.46 7.91 1xlkA1 SER 109 HA 0.06 0.11 0.45 -0.75 4.49 4.35 1xlkA1 SER 109 HB2 0.03 0.06 0.07 -0.04 3.95 4.06 1xlkA1 SER 109 HB3 0.03 0.03 0.08 -0.04 3.93 4.03 1xlkA1 ILE 110 H 0.06 0.05 -0.24 -0.55 8.25 7.57 1xlkA1 ILE 110 HA 0.16 -0.01 0.30 -0.75 4.18 3.88 1xlkA1 ILE 110 HB 0.10 0.08 0.06 -0.04 1.89 2.09 1xlkA1 ILE 110 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 1xlkA1 ILE 110 HG13 0.02 -0.15 0.04 -0.04 1.21 1.08 1xlkA1 ILE 110 HG23 0.14 0.05 -0.05 -0.04 0.93 1.02 1xlkA1 ILE 110 HD13 0.00 0.09 0.10 -0.04 0.88 1.03 1xlkA1 ARG 111 H 0.12 0.43 -0.28 -0.55 8.46 8.18 1xlkA1 ARG 111 HA 0.20 0.19 0.20 -0.75 4.34 4.17 1xlkA1 ARG 111 HB2 0.08 0.05 0.07 -0.04 1.90 2.06 1xlkA1 ARG 111 HB3 0.10 -0.01 0.01 -0.04 1.80 1.86 1xlkA1 ARG 111 HG2 0.13 -0.12 -0.16 -0.04 1.67 1.48 1xlkA1 ARG 111 HG3 0.09 0.11 -0.27 -0.04 1.67 1.56 1xlkA1 ARG 111 HD2 0.08 0.10 0.00 -0.04 3.22 3.36 1xlkA1 ARG 111 HD3 0.09 0.15 -0.12 -0.04 3.22 3.29 1xlkA1 ARG 112 H 0.12 0.48 -0.26 -0.55 8.46 8.24 1xlkA1 ARG 112 HA 0.08 -0.00 0.43 -0.75 4.34 4.09 1xlkA1 ARG 112 HB2 0.11 0.13 0.23 -0.04 1.90 2.32 1xlkA1 ARG 112 HB3 0.08 -0.06 0.05 -0.04 1.80 1.83 1xlkA1 ARG 112 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 1xlkA1 ARG 112 HG3 0.06 0.21 0.09 -0.04 1.67 1.99 1xlkA1 ARG 112 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 1xlkA1 ARG 112 HD3 0.05 -0.07 -0.02 -0.04 3.22 3.15 1xlkA1 PHE 113 H 0.27 0.65 0.04 -0.55 8.34 8.74 1xlkA1 PHE 113 HA 0.08 0.00 0.37 -0.75 4.62 4.32 1xlkA1 PHE 113 HB2 0.04 -0.00 0.07 -0.04 3.15 3.21 1xlkA1 PHE 113 HB3 0.07 0.05 0.14 -0.04 3.06 3.28 1xlkA1 PHE 113 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 1xlkA1 PHE 113 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1xlkA1 PHE 113 HZ -0.04 0.03 -0.01 -0.04 7.32 7.25 1xlkA1 ALA 114 H 0.30 0.80 -0.16 -0.55 8.40 8.79 1xlkA1 ALA 114 HA 0.04 -0.07 0.31 -0.75 4.34 3.87 1xlkA1 ALA 114 HB3 0.30 0.04 -0.00 -0.04 1.41 1.71 1xlkA1 LEU 115 H 0.16 0.57 -0.14 -0.55 8.37 8.42 1xlkA1 LEU 115 HA 0.27 -0.04 0.51 -0.75 4.35 4.33 1xlkA1 LEU 115 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 1xlkA1 LEU 115 HB3 0.03 0.10 0.17 -0.04 1.64 1.90 1xlkA1 LEU 115 HG -0.05 -0.00 -0.11 -0.04 1.64 1.43 1xlkA1 LEU 115 HD13 -0.11 -0.03 0.06 -0.04 0.93 0.80 1xlkA1 LEU 115 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.69 1xlkA1 ALA 116 H 0.03 0.72 -0.09 -0.55 8.40 8.51 1xlkA1 ALA 116 HA -0.04 0.00 0.43 -0.75 4.34 3.98 1xlkA1 ALA 116 HB3 0.08 0.01 0.12 -0.04 1.41 1.57 1xlkA1 LYS 117 H -0.18 0.80 -0.00 -0.55 8.42 8.48 1xlkA1 LYS 117 HA -0.08 -0.03 0.37 -0.75 4.32 3.82 1xlkA1 LYS 117 HB2 -0.68 0.02 0.08 -0.04 1.87 1.24 1xlkA1 LYS 117 HB3 -0.22 0.11 0.12 -0.04 1.79 1.76 1xlkA1 LYS 117 HG2 -0.08 -0.07 -0.11 -0.04 1.46 1.17 1xlkA1 LYS 117 HG3 -0.12 -0.01 0.07 -0.04 1.46 1.36 1xlkA1 LYS 117 HD2 -0.16 0.01 -0.02 -0.04 1.69 1.49 1xlkA1 LYS 117 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.53 1xlkA1 LYS 117 HE2 0.11 0.04 0.04 -0.04 2.99 3.15 1xlkA1 LYS 117 HE3 0.55 -0.05 0.05 -0.04 2.99 3.50 1xlkA1 VAL 118 H 0.03 0.46 -0.30 -0.55 8.24 7.88 1xlkA1 VAL 118 HA 0.14 -0.06 0.47 -0.75 4.13 3.92 1xlkA1 VAL 118 HB 0.18 0.19 0.18 -0.04 2.12 2.63 1xlkA1 VAL 118 HG13 0.27 -0.01 -0.13 -0.04 0.97 1.06 1xlkA1 VAL 118 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 1xlkA1 LEU 119 H -0.06 0.66 0.05 -0.55 8.37 8.47 1xlkA1 LEU 119 HA -0.24 0.03 0.43 -0.75 4.35 3.82 1xlkA1 LEU 119 HB2 -0.34 0.05 0.21 -0.04 1.64 1.53 1xlkA1 LEU 119 HB3 -0.75 -0.02 0.04 -0.04 1.64 0.87 1xlkA1 LEU 119 HG -0.16 0.18 0.09 -0.04 1.64 1.72 1xlkA1 LEU 119 HD13 -0.24 -0.03 -0.06 -0.04 0.93 0.56 1xlkA1 LEU 119 HD23 -0.43 -0.01 -0.03 -0.04 0.89 0.38 1xlkA1 HIS 120 H -0.05 0.57 -0.08 -0.55 8.41 8.30 1xlkA1 HIS 120 HA 0.00 0.03 0.40 -0.75 4.63 4.30 1xlkA1 HIS 120 HB2 -0.03 0.10 0.10 -0.04 3.26 3.39 1xlkA1 HIS 120 HB3 -0.00 -0.04 0.02 -0.04 3.20 3.14 1xlkA1 HIS 120 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 1xlkA1 HIS 120 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 1xlkA1 ASN 121 H 0.10 0.39 -0.23 -0.55 8.53 8.24 1xlkA1 ASN 121 HA 0.12 -0.08 0.42 -0.75 4.76 4.46 1xlkA1 ASN 121 HB2 0.12 0.10 0.20 -0.04 2.88 3.26 1xlkA1 ASN 121 HB3 0.26 0.10 0.12 -0.04 2.79 3.23 1xlkA1 ASN 121 HD21 0.03 0.10 -0.13 -0.04 7.03 6.99 1xlkA1 ASN 121 HD22 0.21 -0.03 -0.31 -0.04 7.74 7.57 1xlkA1 ILE 122 H -0.10 0.48 -0.28 -0.55 8.25 7.81 1xlkA1 ILE 122 HA -0.40 -0.01 0.37 -0.75 4.18 3.39 1xlkA1 ILE 122 HB 0.07 0.16 0.12 -0.04 1.89 2.21 1xlkA1 ILE 122 HG12 -1.29 -0.05 -0.07 -0.04 1.49 0.05 1xlkA1 ILE 122 HG13 -0.52 0.22 -0.01 -0.04 1.21 0.86 1xlkA1 ILE 122 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 1xlkA1 ILE 122 HD13 -0.16 -0.01 -0.07 -0.04 0.88 0.59 1xlkA1 ASP 123 H 0.06 0.40 -0.14 -0.55 8.40 8.17 1xlkA1 ASP 123 HA -0.09 0.05 0.42 -0.75 4.63 4.25 1xlkA1 ASP 123 HB2 0.10 0.23 0.27 -0.04 2.71 3.28 1xlkA1 ASP 123 HB3 0.10 -0.06 0.03 -0.04 2.70 2.73 1xlkA1 LEU 124 H 0.06 0.43 -0.05 -0.55 8.37 8.27 1xlkA1 LEU 124 HA 0.06 0.01 0.35 -0.75 4.35 4.01 1xlkA1 LEU 124 HB2 0.10 -0.03 0.07 -0.04 1.64 1.74 1xlkA1 LEU 124 HB3 0.12 0.06 0.14 -0.04 1.64 1.93 1xlkA1 LEU 124 HG 0.22 0.03 -0.18 -0.04 1.64 1.67 1xlkA1 LEU 124 HD13 0.13 -0.01 0.00 -0.04 0.93 1.02 1xlkA1 LEU 124 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 1xlkA1 ALA 125 H 0.03 0.59 -0.19 -0.55 8.40 8.29 1xlkA1 ALA 125 HA 0.03 -0.07 0.24 -0.75 4.34 3.79 1xlkA1 ALA 125 HB3 0.12 0.01 0.02 -0.04 1.41 1.51 1xlkA1 ALA 126 H -0.23 0.51 -0.26 -0.55 8.40 7.88 1xlkA1 ALA 126 HA -0.20 0.07 0.44 -0.75 4.34 3.90 1xlkA1 ALA 126 HB3 -0.88 0.02 0.11 -0.04 1.41 0.62 1xlkA1 GLU 127 H -0.08 0.56 -0.01 -0.55 8.60 8.52 1xlkA1 GLU 127 HA -0.00 -0.03 0.29 -0.75 4.29 3.79 1xlkA1 GLU 127 HB2 0.05 0.07 0.14 -0.04 2.09 2.31 1xlkA1 GLU 127 HB3 0.05 -0.07 0.02 -0.04 1.99 1.94 1xlkA1 GLU 127 HG2 0.04 -0.04 0.02 -0.04 2.34 2.31 1xlkA1 GLU 127 HG3 0.02 0.11 -0.04 -0.04 2.34 2.39 1xlkA1 MET 128 H 0.06 0.62 -0.13 -0.55 8.47 8.47 1xlkA1 MET 128 HA 0.10 -0.01 0.43 -0.75 4.52 4.29 1xlkA1 MET 128 HB2 0.10 0.08 0.05 -0.04 2.15 2.34 1xlkA1 MET 128 HB3 0.20 -0.06 0.07 -0.04 2.03 2.20 1xlkA1 MET 128 HG2 0.18 0.06 -0.01 -0.04 2.63 2.82 1xlkA1 MET 128 HG3 0.36 -0.15 -0.11 -0.04 2.56 2.62 1xlkA1 MET 128 HE3 0.27 -0.04 -0.05 -0.04 2.10 2.24 1xlkA1 GLY 129 H 0.01 0.50 -0.36 -0.55 8.43 8.02 1xlkA1 GLY 129 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1xlkA1 GLY 129 HA3 0.02 -0.01 0.58 -0.51 4.01 4.08 1xlkA1 ALA 130 H 0.02 0.18 -0.13 -0.55 8.40 7.92 1xlkA1 ALA 130 HA 0.02 0.03 0.61 -0.75 4.34 4.25 1xlkA1 ALA 130 HB3 0.01 -0.02 -0.15 -0.04 1.41 1.20 1xlkA1 GLU 131 H 0.03 0.21 0.35 -0.55 8.60 8.64 1xlkA1 GLU 131 HA 0.02 0.40 0.88 -0.75 4.29 4.84 1xlkA1 GLU 131 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1xlkA1 GLU 131 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 1xlkA1 GLU 131 HG2 0.04 -0.02 0.14 -0.04 2.34 2.46 1xlkA1 GLU 131 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1xlkA1 THR 132 H 0.02 0.35 0.30 -0.55 8.28 8.39 1xlkA1 THR 132 HA 0.08 0.35 1.15 -0.75 4.39 5.23 1xlkA1 THR 132 HB -0.13 -0.12 0.04 -0.04 4.32 4.06 1xlkA1 THR 132 HG23 0.05 -0.03 -0.29 -0.04 1.22 0.91 1xlkA1 PHE 133 H 0.18 0.75 0.29 -0.55 8.34 9.01 1xlkA1 PHE 133 HA -0.05 0.23 0.83 -0.75 4.62 4.87 1xlkA1 PHE 133 HB2 0.01 0.06 -0.14 -0.04 3.15 3.03 1xlkA1 PHE 133 HB3 0.05 -0.02 0.01 -0.04 3.06 3.05 1xlkA1 PHE 133 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 1xlkA1 PHE 133 HE2 0.00 -0.06 -0.25 -0.04 7.38 7.03 1xlkA1 PHE 133 HZ -0.00 -0.09 -0.10 -0.04 7.32 7.08 1xlkA1 VAL 134 H -0.46 0.37 0.19 -0.55 8.24 7.80 1xlkA1 VAL 134 HA -0.06 0.35 0.90 -0.75 4.13 4.57 1xlkA1 VAL 134 HB -0.27 -0.04 -0.01 -0.04 2.12 1.76 1xlkA1 VAL 134 HG13 -0.04 -0.02 -0.30 -0.04 0.97 0.57 1xlkA1 VAL 134 HG23 -0.19 0.01 -0.23 -0.04 0.95 0.49 1xlkA1 MET 135 H 0.02 0.72 0.30 -0.55 8.47 8.96 1xlkA1 MET 135 HA -0.07 0.07 0.91 -0.75 4.52 4.67 1xlkA1 MET 135 HB2 0.06 -0.01 0.12 -0.04 2.15 2.28 1xlkA1 MET 135 HB3 -0.05 -0.07 -0.00 -0.04 2.03 1.86 1xlkA1 MET 135 HG2 0.13 0.05 -0.36 -0.04 2.63 2.41 1xlkA1 MET 135 HG3 0.19 0.09 -0.14 -0.04 2.56 2.66 1xlkA1 MET 135 HE3 0.35 0.02 -0.06 -0.04 2.10 2.37 1xlkA1 TRP 136 H 0.09 0.20 0.06 -0.55 7.97 7.78 1xlkA1 TRP 136 HA -0.05 0.33 0.97 -0.75 4.62 5.12 1xlkA1 TRP 136 HB2 -0.05 0.06 -0.02 -0.04 3.23 3.18 1xlkA1 TRP 136 HB3 -0.08 -0.08 0.16 -0.04 3.23 3.18 1xlkA1 TRP 136 HD1 -0.04 0.44 -0.06 -0.04 7.22 7.52 1xlkA1 TRP 136 HE1 -0.21 0.08 -0.24 -0.04 10.20 9.79 1xlkA1 TRP 136 HE3 -0.72 -0.05 0.00 -0.04 7.59 6.78 1xlkA1 TRP 136 HZ2 -0.26 0.29 -0.00 -0.04 7.44 7.43 1xlkA1 TRP 136 HZ3 -1.73 -0.04 -0.05 -0.04 7.13 5.26 1xlkA1 TRP 136 HH2 -0.38 0.08 0.00 -0.04 7.19 6.85 1xlkA1 GLY 137 H -0.22 0.34 -0.05 -0.55 8.43 7.96 1xlkA1 GLY 137 HA2 -0.44 0.01 0.42 -0.51 4.01 3.50 1xlkA1 GLY 137 HA3 -0.32 0.07 0.34 -0.51 4.01 3.59 1xlkA1 GLY 138 H -1.81 0.39 -0.09 -0.55 8.43 6.37 1xlkA1 GLY 138 HA2 -1.23 0.16 0.18 -0.51 4.01 2.60 1xlkA1 GLY 138 HA3 -2.39 0.04 0.21 -0.51 4.01 1.36 1xlkA1 ARG 139 H -0.41 0.00 -0.26 -0.55 8.46 7.24 1xlkA1 ARG 139 HA -0.20 0.21 0.66 -0.75 4.34 4.25 1xlkA1 ARG 139 HB2 -0.09 -0.09 0.04 -0.04 1.90 1.72 1xlkA1 ARG 139 HB3 -0.04 0.04 -0.01 -0.04 1.80 1.76 1xlkA1 ARG 139 HG2 -0.11 -0.13 -0.34 -0.04 1.67 1.05 1xlkA1 ARG 139 HG3 0.05 -0.01 0.04 -0.04 1.67 1.71 1xlkA1 ARG 139 HD2 0.03 0.07 -0.13 -0.04 3.22 3.14 1xlkA1 ARG 139 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.01 1xlkA1 GLU 140 H -0.32 0.33 -0.34 -0.55 8.60 7.72 1xlkA1 GLU 140 HA -0.10 0.10 0.48 -0.75 4.29 4.02 1xlkA1 GLU 140 HB2 -0.13 0.16 0.18 -0.04 2.09 2.26 1xlkA1 GLU 140 HB3 0.14 -0.01 0.01 -0.04 1.99 2.09 1xlkA1 GLU 140 HG2 -0.25 0.00 0.03 -0.04 2.34 2.08 1xlkA1 GLU 140 HG3 -0.08 0.03 0.03 -0.04 2.34 2.28 1xlkA1 GLY 141 H -0.35 0.40 0.20 -0.55 8.43 8.14 1xlkA1 GLY 141 HA2 -1.99 -0.08 0.32 -0.51 4.01 1.75 1xlkA1 GLY 141 HA3 -0.67 0.35 0.60 -0.51 4.01 3.78 1xlkA1 SER 142 H -0.29 0.60 0.30 -0.55 8.46 8.52 1xlkA1 SER 142 HA -0.12 0.13 0.62 -0.75 4.49 4.37 1xlkA1 SER 142 HB2 -0.02 -0.09 0.16 -0.04 3.95 3.96 1xlkA1 SER 142 HB3 0.00 0.11 -0.15 -0.04 3.93 3.85 1xlkA1 GLU 143 H -0.25 0.11 0.24 -0.55 8.60 8.16 1xlkA1 GLU 143 HA -0.30 0.10 0.86 -0.75 4.29 4.20 1xlkA1 GLU 143 HB2 -0.85 -0.01 0.13 -0.04 2.09 1.32 1xlkA1 GLU 143 HB3 -0.89 0.05 0.06 -0.04 1.99 1.17 1xlkA1 GLU 143 HG2 -0.20 0.07 0.05 -0.04 2.34 2.21 1xlkA1 GLU 143 HG3 -0.22 0.01 0.10 -0.04 2.34 2.19 1xlkA1 TYR 144 H -0.23 -0.01 0.18 -0.55 8.29 7.68 1xlkA1 TYR 144 HA 0.00 0.21 0.85 -0.75 4.56 4.87 1xlkA1 TYR 144 HB2 0.01 -0.06 0.05 -0.04 3.06 3.02 1xlkA1 TYR 144 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 1xlkA1 TYR 144 HD2 -0.00 0.02 0.02 -0.04 7.15 7.14 1xlkA1 TYR 144 HE2 -0.00 0.05 -0.01 -0.04 6.85 6.84 1xlkA1 ASP 145 H 0.11 0.20 0.14 -0.55 8.40 8.30 1xlkA1 ASP 145 HA 0.06 0.12 0.45 -0.75 4.63 4.51 1xlkA1 ASP 145 HB2 0.06 0.00 0.10 -0.04 2.71 2.83 1xlkA1 ASP 145 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 1xlkA1 GLY 146 H 0.10 0.06 -0.12 -0.55 8.43 7.92 1xlkA1 GLY 146 HA2 0.05 0.22 0.67 -0.51 4.01 4.45 1xlkA1 GLY 146 HA3 0.05 0.02 0.31 -0.51 4.01 3.89 1xlkA1 SER 147 H 0.11 0.25 -0.40 -0.55 8.46 7.87 1xlkA1 SER 147 HA 0.08 0.08 0.41 -0.75 4.49 4.30 1xlkA1 SER 147 HB2 0.09 0.13 0.11 -0.04 3.95 4.24 1xlkA1 SER 147 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 1xlkA1 LYS 148 H 0.09 0.27 -0.23 -0.55 8.42 7.99 1xlkA1 LYS 148 HA 0.08 0.18 0.87 -0.75 4.32 4.71 1xlkA1 LYS 148 HB2 0.18 0.00 -0.10 -0.04 1.87 1.91 1xlkA1 LYS 148 HB3 0.14 -0.05 -0.31 -0.04 1.79 1.53 1xlkA1 LYS 148 HG2 0.17 -0.04 -0.26 -0.04 1.46 1.28 1xlkA1 LYS 148 HG3 0.60 -0.02 -0.14 -0.04 1.46 1.86 1xlkA1 LYS 148 HD2 0.21 0.00 0.01 -0.04 1.69 1.87 1xlkA1 LYS 148 HD3 0.12 0.09 0.06 -0.04 1.68 1.91 1xlkA1 LYS 148 HE2 0.08 -0.09 0.04 -0.04 2.99 2.99 1xlkA1 LYS 148 HE3 0.11 0.22 0.11 -0.04 2.99 3.39 1xlkA1 ASP 149 H 0.04 0.27 0.11 -0.55 8.40 8.27 1xlkA1 ASP 149 HA 0.02 0.19 0.66 -0.75 4.63 4.74 1xlkA1 ASP 149 HB2 0.02 0.13 0.11 -0.04 2.71 2.93 1xlkA1 ASP 149 HB3 0.01 0.04 0.21 -0.04 2.70 2.92 1xlkA1 LEU 150 H -0.00 0.30 0.07 -0.55 8.37 8.19 1xlkA1 LEU 150 HA -0.17 0.08 0.33 -0.75 4.35 3.85 1xlkA1 LEU 150 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1xlkA1 LEU 150 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.57 1xlkA1 LEU 150 HG 0.04 0.05 -0.02 -0.04 1.64 1.67 1xlkA1 LEU 150 HD13 -0.22 -0.01 0.00 -0.04 0.93 0.67 1xlkA1 LEU 150 HD23 0.12 0.02 -0.12 -0.04 0.89 0.87 1xlkA1 ALA 151 H -0.03 0.09 -0.10 -0.55 8.40 7.81 1xlkA1 ALA 151 HA -0.04 0.15 0.51 -0.75 4.34 4.21 1xlkA1 ALA 151 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1xlkA1 ALA 152 H -0.03 0.03 -0.20 -0.55 8.40 7.66 1xlkA1 ALA 152 HA -0.01 0.07 0.43 -0.75 4.34 4.08 1xlkA1 ALA 152 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1xlkA1 ALA 153 H -0.11 0.45 -0.10 -0.55 8.40 8.10 1xlkA1 ALA 153 HA -0.06 0.09 0.35 -0.75 4.34 3.96 1xlkA1 ALA 153 HB3 -0.54 0.03 0.03 -0.04 1.41 0.88 1xlkA1 LEU 154 H -0.16 0.33 -0.27 -0.55 8.37 7.73 1xlkA1 LEU 154 HA -0.01 -0.00 0.42 -0.75 4.35 4.01 1xlkA1 LEU 154 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 1xlkA1 LEU 154 HB3 0.14 0.01 0.04 -0.04 1.64 1.79 1xlkA1 LEU 154 HG -0.22 0.05 0.07 -0.04 1.64 1.50 1xlkA1 LEU 154 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1xlkA1 LEU 154 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1xlkA1 ASP 155 H -0.00 0.42 -0.13 -0.55 8.40 8.14 1xlkA1 ASP 155 HA 0.03 0.06 0.47 -0.75 4.63 4.43 1xlkA1 ASP 155 HB2 0.00 0.08 0.20 -0.04 2.71 2.95 1xlkA1 ASP 155 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 1xlkA1 ARG 156 H 0.01 0.65 -0.05 -0.55 8.46 8.52 1xlkA1 ARG 156 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 1xlkA1 ARG 156 HB2 0.04 0.10 0.21 -0.04 1.90 2.20 1xlkA1 ARG 156 HB3 0.05 0.21 0.16 -0.04 1.80 2.18 1xlkA1 ARG 156 HG2 0.02 0.07 0.03 -0.04 1.67 1.75 1xlkA1 ARG 156 HG3 0.04 0.05 0.01 -0.04 1.67 1.73 1xlkA1 ARG 156 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.16 1xlkA1 ARG 156 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1xlkA1 MET 157 H 0.07 0.52 -0.13 -0.55 8.47 8.39 1xlkA1 MET 157 HA 0.22 -0.08 0.29 -0.75 4.52 4.20 1xlkA1 MET 157 HB2 0.04 0.03 0.03 -0.04 2.15 2.21 1xlkA1 MET 157 HB3 0.12 0.09 0.09 -0.04 2.03 2.29 1xlkA1 MET 157 HG2 -0.52 0.02 -0.09 -0.04 2.63 2.00 1xlkA1 MET 157 HG3 0.19 -0.02 -0.18 -0.04 2.56 2.50 1xlkA1 MET 157 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1xlkA1 ARG 158 H 0.25 0.61 -0.18 -0.55 8.46 8.59 1xlkA1 ARG 158 HA 0.19 -0.03 0.36 -0.75 4.34 4.11 1xlkA1 ARG 158 HB2 0.08 0.22 0.23 -0.04 1.90 2.38 1xlkA1 ARG 158 HB3 0.01 0.07 0.13 -0.04 1.80 1.97 1xlkA1 ARG 158 HG2 -0.12 -0.17 0.07 -0.04 1.67 1.41 1xlkA1 ARG 158 HG3 -0.29 0.05 -0.02 -0.04 1.67 1.37 1xlkA1 ARG 158 HD2 -0.08 -0.12 0.03 -0.04 3.22 3.01 1xlkA1 ARG 158 HD3 -0.15 0.36 0.15 -0.04 3.22 3.54 1xlkA1 GLU 159 H 0.01 0.72 -0.08 -0.55 8.60 8.70 1xlkA1 GLU 159 HA -0.04 -0.04 0.42 -0.75 4.29 3.88 1xlkA1 GLU 159 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 1xlkA1 GLU 159 HB3 -0.06 0.12 0.16 -0.04 1.99 2.16 1xlkA1 GLU 159 HG2 -0.07 -0.04 -0.09 -0.04 2.34 2.10 1xlkA1 GLU 159 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.27 1xlkA1 GLY 160 H -0.25 0.64 -0.08 -0.55 8.43 8.20 1xlkA1 GLY 160 HA2 -0.52 0.01 0.50 -0.51 4.01 3.50 1xlkA1 GLY 160 HA3 -1.53 0.01 0.30 -0.51 4.01 2.28 1xlkA1 VAL 161 H -0.02 0.60 0.01 -0.55 8.24 8.29 1xlkA1 VAL 161 HA 0.22 -0.01 0.50 -0.75 4.13 4.09 1xlkA1 VAL 161 HB 0.23 0.08 0.14 -0.04 2.12 2.53 1xlkA1 VAL 161 HG13 0.26 -0.00 -0.11 -0.04 0.97 1.08 1xlkA1 VAL 161 HG23 0.45 0.02 -0.00 -0.04 0.95 1.38 1xlkA1 ASP 162 H 0.03 0.80 -0.02 -0.55 8.40 8.66 1xlkA1 ASP 162 HA 0.16 -0.01 0.47 -0.75 4.63 4.50 1xlkA1 ASP 162 HB2 0.02 0.30 0.19 -0.04 2.71 3.18 1xlkA1 ASP 162 HB3 0.11 0.00 0.04 -0.04 2.70 2.81 1xlkA1 THR 163 H -0.03 0.51 -0.17 -0.55 8.28 8.05 1xlkA1 THR 163 HA 0.01 0.01 0.43 -0.75 4.39 4.08 1xlkA1 THR 163 HB -0.09 0.06 0.11 -0.04 4.32 4.36 1xlkA1 THR 163 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 1xlkA1 ALA 164 H 0.01 0.50 -0.16 -0.55 8.40 8.20 1xlkA1 ALA 164 HA 0.03 0.01 0.45 -0.75 4.34 4.08 1xlkA1 ALA 164 HB3 0.11 0.04 0.07 -0.04 1.41 1.58 1xlkA1 ALA 165 H 0.06 0.45 -0.12 -0.55 8.40 8.24 1xlkA1 ALA 165 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1xlkA1 ALA 165 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1xlkA1 GLY 166 H -0.09 0.51 -0.17 -0.55 8.43 8.14 1xlkA1 GLY 166 HA2 -0.52 0.01 0.42 -0.51 4.01 3.40 1xlkA1 GLY 166 HA3 -0.15 0.05 0.33 -0.51 4.01 3.73 1xlkA1 TYR 167 H 0.08 0.51 -0.11 -0.55 8.29 8.22 1xlkA1 TYR 167 HA -0.09 -0.05 0.36 -0.75 4.56 4.03 1xlkA1 TYR 167 HB2 -0.06 0.01 0.15 -0.04 3.06 3.12 1xlkA1 TYR 167 HB3 -0.06 0.14 0.20 -0.04 2.98 3.22 1xlkA1 TYR 167 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.07 1xlkA1 TYR 167 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 1xlkA1 ILE 168 H 0.01 0.41 -0.21 -0.55 8.25 7.92 1xlkA1 ILE 168 HA -0.07 -0.07 0.27 -0.75 4.18 3.56 1xlkA1 ILE 168 HB -0.00 0.05 0.15 -0.04 1.89 2.05 1xlkA1 ILE 168 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.44 1xlkA1 ILE 168 HG13 0.06 0.10 0.04 -0.04 1.21 1.37 1xlkA1 ILE 168 HG23 0.04 0.04 -0.10 -0.04 0.93 0.87 1xlkA1 ILE 168 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.63 1xlkA1 LYS 169 H -0.13 0.51 -0.12 -0.55 8.42 8.13 1xlkA1 LYS 169 HA -0.09 0.03 0.49 -0.75 4.32 4.00 1xlkA1 LYS 169 HB2 -0.18 0.13 0.30 -0.04 1.87 2.07 1xlkA1 LYS 169 HB3 -0.10 -0.08 0.09 -0.04 1.79 1.66 1xlkA1 LYS 169 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1xlkA1 LYS 169 HG3 -0.07 0.06 0.10 -0.04 1.46 1.51 1xlkA1 LYS 169 HD2 -0.25 -0.02 -0.01 -0.04 1.69 1.37 1xlkA1 LYS 169 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1xlkA1 LYS 169 HE2 0.05 0.01 0.00 -0.04 2.99 3.00 1xlkA1 LYS 169 HE3 0.04 0.02 0.00 -0.04 2.99 3.02 1xlkA1 ASP 170 H -0.17 0.68 0.06 -0.55 8.40 8.43 1xlkA1 ASP 170 HA -0.13 -0.04 0.36 -0.75 4.63 4.06 1xlkA1 ASP 170 HB2 -0.20 0.12 0.13 -0.04 2.71 2.72 1xlkA1 ASP 170 HB3 -0.15 -0.08 -0.02 -0.04 2.70 2.41 1xlkA1 LYS 171 H -0.47 0.55 -0.15 -0.55 8.42 7.80 1xlkA1 LYS 171 HA -0.43 0.01 0.55 -0.75 4.32 3.71 1xlkA1 LYS 171 HB2 -1.18 0.09 0.03 -0.04 1.87 0.76 1xlkA1 LYS 171 HB3 -1.65 -0.06 0.05 -0.04 1.79 0.10 1xlkA1 LYS 171 HG2 -0.69 -0.05 -0.03 -0.04 1.46 0.65 1xlkA1 LYS 171 HG3 -1.34 -0.06 -0.03 -0.04 1.46 -0.02 1xlkA1 LYS 171 HD2 -0.33 -0.04 0.00 -0.04 1.69 1.28 1xlkA1 LYS 171 HD3 -0.41 0.05 0.07 -0.04 1.68 1.35 1xlkA1 LYS 171 HE2 -0.16 0.01 -0.04 -0.04 2.99 2.76 1xlkA1 LYS 171 HE3 -0.21 -0.03 -0.04 -0.04 2.99 2.68 1xlkA1 GLY 172 H -0.27 0.54 -0.21 -0.55 8.43 7.95 1xlkA1 GLY 172 HA2 -0.12 0.08 0.34 -0.51 4.01 3.80 1xlkA1 GLY 172 HA3 -0.14 -0.05 0.40 -0.51 4.01 3.72 1xlkA1 TYR 173 H -0.22 0.22 -0.12 -0.55 8.29 7.62 1xlkA1 TYR 173 HA -0.04 0.04 0.42 -0.75 4.56 4.22 1xlkA1 TYR 173 HB2 -0.09 -0.01 0.04 -0.04 3.06 2.96 1xlkA1 TYR 173 HB3 -0.04 0.02 -0.08 -0.04 2.98 2.83 1xlkA1 TYR 173 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.91 1xlkA1 TYR 173 HE2 -0.08 -0.05 -0.10 -0.04 6.85 6.57 1xlkA1 ASN 174 H 0.10 0.17 0.09 -0.55 8.53 8.34 1xlkA1 ASN 174 HA 0.03 0.12 0.64 -0.75 4.76 4.80 1xlkA1 ASN 174 HB2 0.03 0.03 0.24 -0.04 2.88 3.13 1xlkA1 ASN 174 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 1xlkA1 ASN 174 HD21 0.01 -0.04 0.03 -0.04 7.03 6.98 1xlkA1 ASN 174 HD22 0.00 0.00 0.05 -0.04 7.74 7.75 1xlkA1 LEU 175 H 0.05 0.43 -0.17 -0.55 8.37 8.13 1xlkA1 LEU 175 HA 0.05 0.39 0.83 -0.75 4.35 4.86 1xlkA1 LEU 175 HB2 0.07 -0.06 -0.15 -0.04 1.64 1.46 1xlkA1 LEU 175 HB3 0.08 -0.06 -0.32 -0.04 1.64 1.30 1xlkA1 LEU 175 HG -0.02 0.05 -0.43 -0.04 1.64 1.20 1xlkA1 LEU 175 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.60 1xlkA1 LEU 175 HD23 0.08 0.00 -0.45 -0.04 0.89 0.48 1xlkA1 ARG 176 H 0.07 0.60 0.32 -0.55 8.46 8.90 1xlkA1 ARG 176 HA 0.14 0.16 0.81 -0.75 4.34 4.70 1xlkA1 ARG 176 HB2 -0.05 0.06 0.10 -0.04 1.90 1.97 1xlkA1 ARG 176 HB3 0.13 0.02 -0.05 -0.04 1.80 1.85 1xlkA1 ARG 176 HG2 0.04 0.01 0.12 -0.04 1.67 1.80 1xlkA1 ARG 176 HG3 -0.07 -0.02 -0.15 -0.04 1.67 1.40 1xlkA1 ARG 176 HD2 -0.78 0.04 -0.04 -0.04 3.22 2.41 1xlkA1 ARG 176 HD3 -0.31 -0.02 -0.03 -0.04 3.22 2.82 1xlkA1 ILE 177 H 0.26 0.59 0.33 -0.55 8.25 8.88 1xlkA1 ILE 177 HA 0.27 0.26 0.86 -0.75 4.18 4.81 1xlkA1 ILE 177 HB 0.21 -0.01 0.12 -0.04 1.89 2.17 1xlkA1 ILE 177 HG12 0.31 -0.01 -0.10 -0.04 1.49 1.65 1xlkA1 ILE 177 HG13 0.18 0.03 -0.12 -0.04 1.21 1.27 1xlkA1 ILE 177 HG23 0.23 -0.03 -0.16 -0.04 0.93 0.94 1xlkA1 ILE 177 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.85 1xlkA1 ALA 178 H 0.15 0.62 0.30 -0.55 8.40 8.92 1xlkA1 ALA 178 HA 0.08 0.21 0.60 -0.75 4.34 4.47 1xlkA1 ALA 178 HB3 0.15 0.00 -0.37 -0.04 1.41 1.15 1xlkA1 LEU 179 H 0.05 0.87 0.36 -0.55 8.37 9.11 1xlkA1 LEU 179 HA 0.10 0.09 0.77 -0.75 4.35 4.56 1xlkA1 LEU 179 HB2 0.09 0.07 0.15 -0.04 1.64 1.91 1xlkA1 LEU 179 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 1xlkA1 LEU 179 HG 0.15 0.12 -0.01 -0.04 1.64 1.87 1xlkA1 LEU 179 HD13 0.28 -0.00 -0.05 -0.04 0.93 1.11 1xlkA1 LEU 179 HD23 0.18 -0.03 -0.08 -0.04 0.89 0.92 1xlkA1 GLU 180 H 0.14 0.48 0.30 -0.55 8.60 8.97 1xlkA1 GLU 180 HA 0.14 0.19 0.87 -0.75 4.29 4.74 1xlkA1 GLU 180 HB2 0.12 -0.00 -0.10 -0.04 2.09 2.07 1xlkA1 GLU 180 HB3 0.26 -0.10 0.11 -0.04 1.99 2.22 1xlkA1 GLU 180 HG2 0.23 0.03 -0.25 -0.04 2.34 2.31 1xlkA1 GLU 180 HG3 0.12 0.30 0.07 -0.04 2.34 2.79 1xlkA1 PRO 181 HA 0.12 0.26 0.46 -0.51 4.44 4.78 1xlkA1 PRO 181 HB2 0.13 -0.09 -0.42 -0.04 2.28 1.87 1xlkA1 PRO 181 HB3 0.10 0.14 -0.42 -0.04 2.02 1.80 1xlkA1 PRO 181 HG2 0.12 -0.15 -0.32 -0.04 2.03 1.64 1xlkA1 PRO 181 HG3 0.11 0.08 -0.22 -0.04 2.03 1.96 1xlkA1 PRO 181 HD2 0.16 -0.01 0.07 -0.04 3.68 3.86 1xlkA1 PRO 181 HD3 0.13 0.23 -0.02 -0.04 3.65 3.94 1xlkA1 LYS 182 H 0.06 0.43 0.04 -0.55 8.42 8.39 1xlkA1 LYS 182 HA -0.14 0.01 0.50 -0.75 4.32 3.94 1xlkA1 LYS 182 HB2 -0.29 0.05 -0.12 -0.04 1.87 1.47 1xlkA1 LYS 182 HB3 0.31 -0.02 -0.13 -0.04 1.79 1.91 1xlkA1 LYS 182 HG2 -0.07 0.12 -0.11 -0.04 1.46 1.35 1xlkA1 LYS 182 HG3 -0.48 -0.08 0.13 -0.04 1.46 0.99 1xlkA1 LYS 182 HD2 -1.07 -0.14 -0.01 -0.04 1.69 0.42 1xlkA1 LYS 182 HD3 0.28 0.05 -0.02 -0.04 1.68 1.95 1xlkA1 LYS 182 HE2 -0.08 0.32 0.24 -0.04 2.99 3.43 1xlkA1 LYS 182 HE3 -0.22 -0.20 0.05 -0.04 2.99 2.58 1xlkA1 PRO 183 HA -0.07 0.07 0.69 -0.51 4.44 4.62 1xlkA1 PRO 183 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.19 1xlkA1 PRO 183 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1xlkA1 PRO 183 HG2 -0.03 0.05 -0.00 -0.04 2.03 2.01 1xlkA1 PRO 183 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1xlkA1 PRO 183 HD2 -0.11 0.10 0.25 -0.04 3.68 3.89 1xlkA1 PRO 183 HD3 -0.01 0.09 0.15 -0.04 3.65 3.83 1xlkA1 ASN 184 H -0.06 0.34 0.03 -0.55 8.53 8.28 1xlkA1 ASN 184 HA -0.08 0.06 0.21 -0.75 4.76 4.19 1xlkA1 ASN 184 HB2 -0.05 0.04 0.06 -0.04 2.88 2.89 1xlkA1 ASN 184 HB3 -0.05 0.16 -0.11 -0.04 2.79 2.75 1xlkA1 ASN 184 HD21 -0.02 0.05 -0.08 -0.04 7.03 6.94 1xlkA1 ASN 184 HD22 -0.03 0.00 -0.17 -0.04 7.74 7.51 1xlkA1 GLU 185 H -0.05 0.82 -0.01 -0.55 8.60 8.82 1xlkA1 GLU 185 HA -0.01 -0.01 0.22 -0.75 4.29 3.73 1xlkA1 GLU 185 HB2 0.01 -0.01 -0.26 -0.04 2.09 1.78 1xlkA1 GLU 185 HB3 0.01 0.08 0.21 -0.04 1.99 2.25 1xlkA1 GLU 185 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 1xlkA1 GLU 185 HG3 0.04 0.01 -0.03 -0.04 2.34 2.33 1xlkA1 PRO 186 HA -0.00 -0.00 0.32 -0.51 4.44 4.25 1xlkA1 PRO 186 HB2 -0.02 0.03 -0.07 -0.04 2.28 2.18 1xlkA1 PRO 186 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1xlkA1 PRO 186 HG2 -0.11 0.17 -0.08 -0.04 2.03 1.97 1xlkA1 PRO 186 HG3 -0.00 -0.04 -0.06 -0.04 2.03 1.89 1xlkA1 PRO 186 HD2 -0.03 0.16 0.29 -0.04 3.68 4.06 1xlkA1 PRO 186 HD3 0.21 0.01 0.12 -0.04 3.65 3.95 1xlkA1 ARG 187 H -0.11 0.28 -0.15 -0.55 8.46 7.92 1xlkA1 ARG 187 HA -0.11 0.13 0.57 -0.75 4.34 4.17 1xlkA1 ARG 187 HB2 -0.21 0.04 -0.43 -0.04 1.90 1.27 1xlkA1 ARG 187 HB3 -0.19 -0.07 -0.16 -0.04 1.80 1.33 1xlkA1 ARG 187 HG2 -0.20 0.23 -0.14 -0.04 1.67 1.52 1xlkA1 ARG 187 HG3 -0.25 -0.01 -0.65 -0.04 1.67 0.72 1xlkA1 ARG 187 HD2 -0.11 -0.06 -0.25 -0.04 3.22 2.77 1xlkA1 ARG 187 HD3 -0.13 0.16 -0.12 -0.04 3.22 3.09 1xlkA1 GLY 188 H -0.15 0.12 0.04 -0.55 8.43 7.88 1xlkA1 GLY 188 HA2 -0.09 0.04 0.41 -0.51 4.01 3.86 1xlkA1 GLY 188 HA3 -0.14 0.01 0.40 -0.51 4.01 3.77 1xlkA1 ASP 189 H -0.17 0.34 0.02 -0.55 8.40 8.04 1xlkA1 ASP 189 HA -0.11 0.32 0.78 -0.75 4.63 4.86 1xlkA1 ASP 189 HB2 -0.12 -0.10 0.02 -0.04 2.71 2.48 1xlkA1 ASP 189 HB3 -0.09 0.02 -0.07 -0.04 2.70 2.51 1xlkA1 ILE 190 H -0.14 0.64 0.05 -0.55 8.25 8.25 1xlkA1 ILE 190 HA -0.38 0.20 0.84 -0.75 4.18 4.09 1xlkA1 ILE 190 HB -0.12 0.13 -0.27 -0.04 1.89 1.59 1xlkA1 ILE 190 HG12 -0.26 0.06 -0.35 -0.04 1.49 0.90 1xlkA1 ILE 190 HG13 -0.17 -0.17 -0.59 -0.04 1.21 0.25 1xlkA1 ILE 190 HG23 -0.19 0.07 -0.16 -0.04 0.93 0.61 1xlkA1 ILE 190 HD13 -0.09 -0.05 -0.52 -0.04 0.88 0.18 1xlkA1 PHE 191 H -0.46 0.56 0.18 -0.55 8.34 8.07 1xlkA1 PHE 191 HA -0.10 -0.02 0.38 -0.75 4.62 4.13 1xlkA1 PHE 191 HB2 -0.12 0.01 -0.05 -0.04 3.15 2.95 1xlkA1 PHE 191 HB3 -0.11 -0.05 -0.03 -0.04 3.06 2.83 1xlkA1 PHE 191 HD2 -0.06 -0.01 -0.14 -0.04 7.28 7.03 1xlkA1 PHE 191 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.26 1xlkA1 PHE 191 HZ -0.01 0.01 -0.13 -0.04 7.32 7.14 1xlkA1 LEU 192 H 0.06 0.05 0.10 -0.55 8.37 8.03 1xlkA1 LEU 192 HA 0.05 -0.08 0.26 -0.75 4.35 3.83 1xlkA1 LEU 192 HB2 -0.06 0.19 0.07 -0.04 1.64 1.81 1xlkA1 LEU 192 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.46 1xlkA1 LEU 192 HG -0.21 -0.08 -0.31 -0.04 1.64 1.00 1xlkA1 LEU 192 HD13 -0.60 0.01 -0.11 -0.04 0.93 0.19 1xlkA1 LEU 192 HD23 -0.16 0.03 -0.06 -0.04 0.89 0.66 1xlkA1 PRO 193 HA -0.04 0.28 0.14 -0.51 4.44 4.30 1xlkA1 PRO 193 HB2 -0.11 -0.06 -0.05 -0.04 2.28 2.02 1xlkA1 PRO 193 HB3 -0.12 0.29 0.15 -0.04 2.02 2.29 1xlkA1 PRO 193 HG2 -0.69 -0.09 -0.00 -0.04 2.03 1.21 1xlkA1 PRO 193 HG3 -0.30 0.07 0.05 -0.04 2.03 1.81 1xlkA1 PRO 193 HD2 -0.59 -0.04 0.15 -0.04 3.68 3.16 1xlkA1 PRO 193 HD3 -0.16 0.14 0.12 -0.04 3.65 3.71 1xlkA1 THR 194 H 0.11 0.05 -0.17 -0.55 8.28 7.72 1xlkA1 THR 194 HA 0.11 0.28 0.64 -0.75 4.39 4.67 1xlkA1 THR 194 HB 0.13 -0.03 0.11 -0.04 4.32 4.49 1xlkA1 THR 194 HG23 0.10 0.06 -0.15 -0.04 1.22 1.19 1xlkA1 VAL 195 H 0.12 0.19 0.07 -0.55 8.24 8.06 1xlkA1 VAL 195 HA 0.09 0.14 0.39 -0.75 4.13 3.99 1xlkA1 VAL 195 HB 0.07 -0.10 0.14 -0.04 2.12 2.19 1xlkA1 VAL 195 HG13 0.04 0.08 -0.13 -0.04 0.97 0.92 1xlkA1 VAL 195 HG23 0.07 0.02 -0.03 -0.04 0.95 0.96 1xlkA1 GLY 196 H 0.09 0.07 -0.16 -0.55 8.43 7.89 1xlkA1 GLY 196 HA2 0.02 0.15 0.29 -0.51 4.01 3.96 1xlkA1 GLY 196 HA3 -0.02 0.07 0.21 -0.51 4.01 3.76 1xlkA1 HIS 197 H 0.24 0.03 -0.28 -0.55 8.41 7.85 1xlkA1 HIS 197 HA 0.07 0.06 0.39 -0.75 4.63 4.40 1xlkA1 HIS 197 HB2 0.04 -0.04 -0.04 -0.04 3.26 3.19 1xlkA1 HIS 197 HB3 0.04 0.01 0.06 -0.04 3.20 3.27 1xlkA1 HIS 197 HD2 0.04 0.02 0.01 -0.04 6.97 7.01 1xlkA1 HIS 197 HE1 0.03 0.05 -0.04 -0.04 7.75 7.75 1xlkA1 GLY 198 H 0.15 0.40 -0.26 -0.55 8.43 8.17 1xlkA1 GLY 198 HA2 0.13 0.01 0.39 -0.51 4.01 4.03 1xlkA1 GLY 198 HA3 0.11 0.06 0.21 -0.51 4.01 3.88 1xlkA1 LEU 199 H 0.08 0.69 -0.04 -0.55 8.37 8.56 1xlkA1 LEU 199 HA 0.05 0.07 0.38 -0.75 4.35 4.10 1xlkA1 LEU 199 HB2 0.06 0.02 0.08 -0.04 1.64 1.75 1xlkA1 LEU 199 HB3 0.05 0.03 -0.03 -0.04 1.64 1.66 1xlkA1 LEU 199 HG 0.05 -0.00 -0.03 -0.04 1.64 1.61 1xlkA1 LEU 199 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.73 1xlkA1 LEU 199 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1xlkA1 ALA 200 H 0.07 0.49 -0.15 -0.55 8.40 8.27 1xlkA1 ALA 200 HA 0.04 0.05 0.37 -0.75 4.34 4.04 1xlkA1 ALA 200 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 1xlkA1 PHE 201 H 0.25 0.56 -0.15 -0.55 8.34 8.45 1xlkA1 PHE 201 HA 0.02 -0.03 0.35 -0.75 4.62 4.20 1xlkA1 PHE 201 HB2 0.06 -0.06 0.11 -0.04 3.15 3.21 1xlkA1 PHE 201 HB3 0.05 0.17 0.17 -0.04 3.06 3.41 1xlkA1 PHE 201 HD2 0.04 0.04 -0.07 -0.04 7.28 7.24 1xlkA1 PHE 201 HE2 0.05 0.03 -0.06 -0.04 7.38 7.36 1xlkA1 PHE 201 HZ 0.06 -0.06 -0.41 -0.04 7.32 6.88 1xlkA1 ILE 202 H 0.15 0.49 -0.21 -0.55 8.25 8.13 1xlkA1 ILE 202 HA -0.11 -0.09 0.31 -0.75 4.18 3.54 1xlkA1 ILE 202 HB 0.03 0.15 0.12 -0.04 1.89 2.16 1xlkA1 ILE 202 HG12 0.07 -0.08 -0.09 -0.04 1.49 1.35 1xlkA1 ILE 202 HG13 0.21 -0.09 -0.01 -0.04 1.21 1.28 1xlkA1 ILE 202 HG23 -0.02 0.01 0.01 -0.04 0.93 0.88 1xlkA1 ILE 202 HD13 0.01 0.04 -0.23 -0.04 0.88 0.65 1xlkA1 GLU 203 H -0.02 0.40 -0.28 -0.55 8.60 8.15 1xlkA1 GLU 203 HA -0.05 0.05 0.45 -0.75 4.29 3.99 1xlkA1 GLU 203 HB2 -0.01 0.13 0.12 -0.04 2.09 2.28 1xlkA1 GLU 203 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.98 1xlkA1 GLU 203 HG2 -0.00 0.22 0.11 -0.04 2.34 2.63 1xlkA1 GLU 203 HG3 0.00 -0.09 0.03 -0.04 2.34 2.24 1xlkA1 GLN 204 H -0.17 0.52 -0.36 -0.55 8.47 7.92 1xlkA1 GLN 204 HA -0.09 0.09 0.70 -0.75 4.36 4.30 1xlkA1 GLN 204 HB2 -0.25 0.12 0.03 -0.04 2.15 2.01 1xlkA1 GLN 204 HB3 -0.11 -0.12 0.11 -0.04 2.02 1.87 1xlkA1 GLN 204 HG2 -0.05 0.21 -0.04 -0.04 2.40 2.48 1xlkA1 GLN 204 HG3 -0.02 -0.12 -0.04 -0.04 2.39 2.18 1xlkA1 GLN 204 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.79 1xlkA1 GLN 204 HE22 -0.01 0.05 -0.13 -0.04 7.69 7.56 1xlkA1 LEU 205 H -0.18 0.48 -0.19 -0.55 8.37 7.94 1xlkA1 LEU 205 HA -0.18 -0.02 0.75 -0.75 4.35 4.15 1xlkA1 LEU 205 HB2 -0.14 0.43 0.17 -0.04 1.64 2.06 1xlkA1 LEU 205 HB3 -0.09 -0.21 -0.16 -0.04 1.64 1.14 1xlkA1 LEU 205 HG -0.56 0.13 -0.10 -0.04 1.64 1.07 1xlkA1 LEU 205 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 1xlkA1 LEU 205 HD23 -0.23 -0.03 -0.04 -0.04 0.89 0.55 1xlkA1 GLU 206 H -0.14 0.10 0.15 -0.55 8.60 8.17 1xlkA1 GLU 206 HA -0.18 0.12 0.29 -0.75 4.29 3.78 1xlkA1 GLU 206 HB2 -0.20 -0.00 0.14 -0.04 2.09 1.99 1xlkA1 GLU 206 HB3 -0.51 -0.04 0.12 -0.04 1.99 1.51 1xlkA1 GLU 206 HG2 -0.37 0.03 -0.00 -0.04 2.34 1.96 1xlkA1 GLU 206 HG3 -0.18 0.00 0.05 -0.04 2.34 2.17 1xlkA1 HIS 207 H -0.10 0.04 -0.10 -0.55 8.41 7.70 1xlkA1 HIS 207 HA -0.00 0.28 0.89 -0.75 4.63 5.05 1xlkA1 HIS 207 HB2 0.02 -0.02 0.12 -0.04 3.26 3.35 1xlkA1 HIS 207 HB3 0.02 0.05 0.11 -0.04 3.20 3.33 1xlkA1 HIS 207 HD2 -0.00 -0.01 0.10 -0.04 6.97 7.01 1xlkA1 HIS 207 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1xlkA1 GLY 208 H -0.02 0.48 -0.31 -0.55 8.43 8.04 1xlkA1 GLY 208 HA2 0.03 -0.03 0.32 -0.51 4.01 3.83 1xlkA1 GLY 208 HA3 -0.01 0.24 0.33 -0.51 4.01 4.07 1xlkA1 ASP 209 H 0.07 0.04 -0.39 -0.55 8.40 7.57 1xlkA1 ASP 209 HA 0.09 0.16 0.51 -0.75 4.63 4.63 1xlkA1 ASP 209 HB2 0.06 0.04 0.06 -0.04 2.71 2.82 1xlkA1 ASP 209 HB3 0.04 -0.01 0.07 -0.04 2.70 2.76 1xlkA1 ILE 210 H 0.13 0.23 -0.15 -0.55 8.25 7.91 1xlkA1 ILE 210 HA 0.23 0.24 0.85 -0.75 4.18 4.75 1xlkA1 ILE 210 HB 0.12 0.03 0.29 -0.04 1.89 2.28 1xlkA1 ILE 210 HG12 0.09 -0.02 0.07 -0.04 1.49 1.59 1xlkA1 ILE 210 HG13 0.13 -0.07 -0.04 -0.04 1.21 1.19 1xlkA1 ILE 210 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 1xlkA1 ILE 210 HD13 0.04 0.03 0.11 -0.04 0.88 1.02 1xlkA1 VAL 211 H 0.15 0.42 -0.34 -0.55 8.24 7.92 1xlkA1 VAL 211 HA 0.16 0.15 0.90 -0.75 4.13 4.59 1xlkA1 VAL 211 HB 0.07 0.00 0.12 -0.04 2.12 2.27 1xlkA1 VAL 211 HG13 0.12 -0.03 -0.08 -0.04 0.97 0.94 1xlkA1 VAL 211 HG23 0.14 0.00 -0.14 -0.04 0.95 0.91 1xlkA1 GLY 212 H -0.16 0.58 0.30 -0.55 8.43 8.61 1xlkA1 GLY 212 HA2 -0.53 0.15 0.74 -0.51 4.01 3.86 1xlkA1 GLY 212 HA3 -1.90 0.03 0.37 -0.51 4.01 2.01 1xlkA1 LEU 213 H -0.31 0.80 0.43 -0.55 8.37 8.75 1xlkA1 LEU 213 HA 0.01 0.22 1.14 -0.75 4.35 4.96 1xlkA1 LEU 213 HB2 -0.03 0.18 0.16 -0.04 1.64 1.91 1xlkA1 LEU 213 HB3 0.03 -0.07 0.02 -0.04 1.64 1.57 1xlkA1 LEU 213 HG 0.00 0.05 -0.09 -0.04 1.64 1.56 1xlkA1 LEU 213 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1xlkA1 LEU 213 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 1xlkA1 ASN 214 H 0.08 0.57 0.12 -0.55 8.53 8.76 1xlkA1 ASN 214 HA 0.14 0.29 0.52 -0.75 4.76 4.96 1xlkA1 ASN 214 HB2 0.13 0.02 -0.31 -0.04 2.88 2.68 1xlkA1 ASN 214 HB3 0.10 -0.03 -0.24 -0.04 2.79 2.58 1xlkA1 ASN 214 HD21 0.15 -0.04 -0.28 -0.04 7.03 6.81 1xlkA1 ASN 214 HD22 0.07 -0.04 -0.21 -0.04 7.74 7.52 1xlkA1 PRO 215 HA 0.15 0.07 0.53 -0.51 4.44 4.67 1xlkA1 PRO 215 HB2 0.29 -0.02 -0.17 -0.04 2.28 2.33 1xlkA1 PRO 215 HB3 0.13 -0.06 0.02 -0.04 2.02 2.06 1xlkA1 PRO 215 HG2 -0.05 0.06 0.03 -0.04 2.03 2.03 1xlkA1 PRO 215 HG3 0.01 0.02 -0.01 -0.04 2.03 2.00 1xlkA1 PRO 215 HD2 0.03 0.38 0.26 -0.04 3.68 4.31 1xlkA1 PRO 215 HD3 0.05 0.12 -0.26 -0.04 3.65 3.51 1xlkA1 GLU 216 H 0.14 0.19 0.20 -0.55 8.60 8.59 1xlkA1 GLU 216 HA -0.07 0.42 1.02 -0.75 4.29 4.90 1xlkA1 GLU 216 HB2 -0.27 0.13 -0.05 -0.04 2.09 1.86 1xlkA1 GLU 216 HB3 -0.61 0.01 0.12 -0.04 1.99 1.47 1xlkA1 GLU 216 HG2 -0.42 -0.38 -0.15 -0.04 2.34 1.35 1xlkA1 GLU 216 HG3 -0.26 0.11 -0.07 -0.04 2.34 2.08 1xlkA1 THR 217 H -0.45 0.59 0.27 -0.55 8.28 8.14 1xlkA1 THR 217 HA -1.82 0.03 0.37 -0.75 4.39 2.23 1xlkA1 THR 217 HB -0.27 -0.07 0.06 -0.04 4.32 4.01 1xlkA1 THR 217 HG23 -0.29 -0.01 -0.04 -0.04 1.22 0.84 1xlkA1 GLY 218 H -0.22 0.16 -0.19 -0.55 8.43 7.63 1xlkA1 GLY 218 HA2 -0.09 0.01 0.32 -0.51 4.01 3.75 1xlkA1 GLY 218 HA3 -0.09 0.04 0.15 -0.51 4.01 3.60 1xlkA1 HIS 219 H -0.04 0.10 -0.37 -0.55 8.41 7.55 1xlkA1 HIS 219 HA -0.03 0.10 0.47 -0.75 4.63 4.41 1xlkA1 HIS 219 HB2 -0.01 0.01 0.18 -0.04 3.26 3.40 1xlkA1 HIS 219 HB3 0.02 0.14 0.06 -0.04 3.20 3.38 1xlkA1 HIS 219 HD2 -0.13 -0.11 -0.12 -0.04 6.97 6.57 1xlkA1 HIS 219 HE1 -0.75 -0.01 -0.09 -0.04 7.75 6.85 1xlkA1 GLU 220 H 0.13 0.39 -0.09 -0.55 8.60 8.48 1xlkA1 GLU 220 HA 0.12 0.06 0.36 -0.75 4.29 4.07 1xlkA1 GLU 220 HB2 0.32 0.06 0.03 -0.04 2.09 2.45 1xlkA1 GLU 220 HB3 0.17 -0.08 -0.09 -0.04 1.99 1.95 1xlkA1 GLU 220 HG2 0.30 0.13 0.04 -0.04 2.34 2.76 1xlkA1 GLU 220 HG3 0.28 -0.02 -0.02 -0.04 2.34 2.55 1xlkA1 GLN 221 H 0.02 0.37 -0.20 -0.55 8.47 8.11 1xlkA1 GLN 221 HA 0.02 0.07 0.46 -0.75 4.36 4.15 1xlkA1 GLN 221 HB2 -0.03 0.03 0.12 -0.04 2.15 2.22 1xlkA1 GLN 221 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 1xlkA1 GLN 221 HG2 0.03 0.09 0.05 -0.04 2.40 2.53 1xlkA1 GLN 221 HG3 0.01 0.13 0.11 -0.04 2.39 2.60 1xlkA1 GLN 221 HE21 -0.01 -0.05 0.07 -0.04 6.97 6.94 1xlkA1 GLN 221 HE22 0.05 -0.10 0.07 -0.04 7.69 7.67 1xlkA1 MET 222 H 0.02 0.44 -0.38 -0.55 8.47 8.00 1xlkA1 MET 222 HA -0.02 0.03 0.50 -0.75 4.52 4.28 1xlkA1 MET 222 HB2 -0.00 0.18 0.19 -0.04 2.15 2.47 1xlkA1 MET 222 HB3 -0.02 -0.02 0.13 -0.04 2.03 2.08 1xlkA1 MET 222 HG2 -0.05 0.13 0.06 -0.04 2.63 2.72 1xlkA1 MET 222 HG3 -0.02 0.19 0.07 -0.04 2.56 2.76 1xlkA1 MET 222 HE3 -0.03 0.05 -0.00 -0.04 2.10 2.07 1xlkA1 ALA 223 H 0.02 0.27 -0.31 -0.55 8.40 7.84 1xlkA1 ALA 223 HA 0.00 0.15 0.68 -0.75 4.34 4.43 1xlkA1 ALA 223 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1xlkA1 GLY 224 H 0.01 0.33 -0.28 -0.55 8.43 7.93 1xlkA1 GLY 224 HA2 -0.00 0.05 0.31 -0.51 4.01 3.85 1xlkA1 GLY 224 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 1xlkA1 LEU 225 H 0.03 0.31 -0.20 -0.55 8.37 7.97 1xlkA1 LEU 225 HA -0.00 0.09 0.54 -0.75 4.35 4.22 1xlkA1 LEU 225 HB2 0.06 -0.03 -0.05 -0.04 1.64 1.58 1xlkA1 LEU 225 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 1xlkA1 LEU 225 HG 0.04 0.09 -0.20 -0.04 1.64 1.53 1xlkA1 LEU 225 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1xlkA1 LEU 225 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 1xlkA1 ASN 226 H -0.04 0.19 0.10 -0.55 8.53 8.23 1xlkA1 ASN 226 HA -0.03 0.10 0.62 -0.75 4.76 4.70 1xlkA1 ASN 226 HB2 -0.27 0.15 0.08 -0.04 2.88 2.80 1xlkA1 ASN 226 HB3 -0.39 0.00 0.19 -0.04 2.79 2.55 1xlkA1 ASN 226 HD21 -0.26 0.05 -0.00 -0.04 7.03 6.77 1xlkA1 ASN 226 HD22 -0.35 0.09 0.01 -0.04 7.74 7.45 1xlkA1 PHE 227 H 0.19 0.24 0.10 -0.55 8.34 8.32 1xlkA1 PHE 227 HA 0.03 0.05 0.33 -0.75 4.62 4.28 1xlkA1 PHE 227 HB2 0.03 0.08 0.12 -0.04 3.15 3.34 1xlkA1 PHE 227 HB3 0.05 -0.01 0.10 -0.04 3.06 3.16 1xlkA1 PHE 227 HD2 0.06 -0.00 -0.07 -0.04 7.28 7.22 1xlkA1 PHE 227 HE2 0.00 0.03 -0.28 -0.04 7.38 7.09 1xlkA1 PHE 227 HZ -0.05 0.17 -0.19 -0.04 7.32 7.21 1xlkA1 THR 228 H 0.14 0.09 -0.08 -0.55 8.28 7.88 1xlkA1 THR 228 HA -0.05 0.14 0.33 -0.75 4.39 4.06 1xlkA1 THR 228 HB 0.11 -0.02 -0.02 -0.04 4.32 4.34 1xlkA1 THR 228 HG23 0.11 0.05 -0.13 -0.04 1.22 1.20 1xlkA1 HIS 229 H 0.08 0.04 -0.34 -0.55 8.41 7.65 1xlkA1 HIS 229 HA -0.04 0.14 0.33 -0.75 4.63 4.31 1xlkA1 HIS 229 HB2 -0.03 0.02 0.10 -0.04 3.26 3.31 1xlkA1 HIS 229 HB3 -0.06 0.04 -0.01 -0.04 3.20 3.13 1xlkA1 HIS 229 HD2 -0.06 -0.06 -0.13 -0.04 6.97 6.67 1xlkA1 HIS 229 HE1 -0.11 0.03 -0.01 -0.04 7.75 7.62 1xlkA1 GLY 230 H 0.02 0.35 -0.17 -0.55 8.43 8.09 1xlkA1 GLY 230 HA2 0.02 0.00 0.41 -0.51 4.01 3.93 1xlkA1 GLY 230 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1xlkA1 ILE 231 H -0.34 0.86 0.06 -0.55 8.25 8.27 1xlkA1 ILE 231 HA -0.13 0.00 0.45 -0.75 4.18 3.75 1xlkA1 ILE 231 HB -0.25 0.05 0.03 -0.04 1.89 1.69 1xlkA1 ILE 231 HG12 -0.45 0.03 0.02 -0.04 1.49 1.05 1xlkA1 ILE 231 HG13 -0.16 0.10 -0.15 -0.04 1.21 0.95 1xlkA1 ILE 231 HG23 -0.77 -0.01 -0.04 -0.04 0.93 0.08 1xlkA1 ILE 231 HD13 -0.20 -0.00 -0.08 -0.04 0.88 0.56 1xlkA1 ALA 232 H 0.00 0.39 -0.39 -0.55 8.40 7.86 1xlkA1 ALA 232 HA 0.29 0.06 0.37 -0.75 4.34 4.30 1xlkA1 ALA 232 HB3 0.14 0.04 0.08 -0.04 1.41 1.63 1xlkA1 GLN 233 H 0.04 0.39 -0.16 -0.55 8.47 8.20 1xlkA1 GLN 233 HA 0.14 0.06 0.40 -0.75 4.36 4.21 1xlkA1 GLN 233 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 1xlkA1 GLN 233 HB3 0.07 -0.02 -0.00 -0.04 2.02 2.03 1xlkA1 GLN 233 HG2 0.20 0.02 -0.03 -0.04 2.40 2.55 1xlkA1 GLN 233 HG3 -0.07 0.03 0.02 -0.04 2.39 2.33 1xlkA1 GLN 233 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 1xlkA1 GLN 233 HE22 0.14 0.06 -0.05 -0.04 7.69 7.79 1xlkA1 ALA 234 H 0.07 0.36 -0.24 -0.55 8.40 8.04 1xlkA1 ALA 234 HA 0.09 0.04 0.34 -0.75 4.34 4.05 1xlkA1 ALA 234 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1xlkA1 LEU 235 H 0.15 0.60 -0.13 -0.55 8.37 8.44 1xlkA1 LEU 235 HA 0.17 -0.06 0.44 -0.75 4.35 4.15 1xlkA1 LEU 235 HB2 0.22 0.16 0.17 -0.04 1.64 2.15 1xlkA1 LEU 235 HB3 0.42 0.08 -0.01 -0.04 1.64 2.09 1xlkA1 LEU 235 HG 0.11 -0.05 -0.04 -0.04 1.64 1.61 1xlkA1 LEU 235 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 1xlkA1 LEU 235 HD23 0.19 -0.01 -0.24 -0.04 0.89 0.79 1xlkA1 TRP 236 H 0.37 0.47 -0.20 -0.55 7.97 8.07 1xlkA1 TRP 236 HA -0.01 0.02 0.40 -0.75 4.62 4.27 1xlkA1 TRP 236 HB2 -0.14 0.03 0.14 -0.04 3.23 3.22 1xlkA1 TRP 236 HB3 -0.04 0.02 0.21 -0.04 3.23 3.38 1xlkA1 TRP 236 HD1 -0.19 0.02 0.04 -0.04 7.22 7.05 1xlkA1 TRP 236 HE1 -0.09 -0.01 0.00 -0.04 10.20 10.06 1xlkA1 TRP 236 HE3 -0.03 0.12 -0.00 -0.04 7.59 7.64 1xlkA1 TRP 236 HZ2 -0.05 -0.03 -0.02 -0.04 7.44 7.31 1xlkA1 TRP 236 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.98 1xlkA1 TRP 236 HH2 -0.03 -0.05 -0.03 -0.04 7.19 7.04 1xlkA1 ALA 237 H 0.18 0.43 -0.28 -0.55 8.40 8.18 1xlkA1 ALA 237 HA -0.37 0.04 0.49 -0.75 4.34 3.75 1xlkA1 ALA 237 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 1xlkA1 GLU 238 H 0.03 0.50 -0.58 -0.55 8.60 8.01 1xlkA1 GLU 238 HA 0.10 -0.04 0.36 -0.75 4.29 3.96 1xlkA1 GLU 238 HB2 -0.00 0.14 -0.00 -0.04 2.09 2.18 1xlkA1 GLU 238 HB3 0.07 -0.07 0.19 -0.04 1.99 2.14 1xlkA1 GLU 238 HG2 0.03 0.02 0.09 -0.04 2.34 2.43 1xlkA1 GLU 238 HG3 -0.08 0.13 -0.14 -0.04 2.34 2.21 1xlkA1 LYS 239 H 0.09 0.47 0.02 -0.55 8.42 8.45 1xlkA1 LYS 239 HA -0.03 0.29 0.87 -0.75 4.32 4.69 1xlkA1 LYS 239 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.78 1xlkA1 LYS 239 HB3 -0.18 -0.20 0.23 -0.04 1.79 1.60 1xlkA1 LYS 239 HG2 -0.02 0.17 -0.33 -0.04 1.46 1.24 1xlkA1 LYS 239 HG3 -0.04 -0.13 -0.02 -0.04 1.46 1.23 1xlkA1 LYS 239 HD2 -0.22 -0.08 0.19 -0.04 1.69 1.54 1xlkA1 LYS 239 HD3 0.01 0.30 -0.01 -0.04 1.68 1.94 1xlkA1 LYS 239 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xlkA1 LYS 239 HE3 -0.03 -0.16 0.04 -0.04 2.99 2.80 1xlkA1 LEU 240 H 0.19 0.16 -0.15 -0.55 8.37 8.02 1xlkA1 LEU 240 HA 0.09 0.09 0.72 -0.75 4.35 4.50 1xlkA1 LEU 240 HB2 0.07 -0.12 -0.17 -0.04 1.64 1.39 1xlkA1 LEU 240 HB3 0.18 0.04 0.06 -0.04 1.64 1.88 1xlkA1 LEU 240 HG -0.08 0.05 -0.14 -0.04 1.64 1.43 1xlkA1 LEU 240 HD13 -0.11 -0.00 -0.00 -0.04 0.93 0.78 1xlkA1 LEU 240 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.67 1xlkA1 PHE 241 H 0.25 0.31 0.15 -0.55 8.34 8.50 1xlkA1 PHE 241 HA 0.17 0.12 0.55 -0.75 4.62 4.71 1xlkA1 PHE 241 HB2 0.13 0.04 -0.01 -0.04 3.15 3.26 1xlkA1 PHE 241 HB3 0.13 -0.01 -0.10 -0.04 3.06 3.04 1xlkA1 PHE 241 HD2 0.09 -0.06 -0.44 -0.04 7.28 6.83 1xlkA1 PHE 241 HE2 0.06 0.14 -0.30 -0.04 7.38 7.24 1xlkA1 PHE 241 HZ 0.05 0.16 -0.22 -0.04 7.32 7.27 1xlkA1 HIS 242 H 0.27 0.48 0.20 -0.55 8.41 8.82 1xlkA1 HIS 242 HA 0.26 0.15 0.49 -0.75 4.63 4.78 1xlkA1 HIS 242 HB2 0.14 0.11 -0.38 -0.04 3.26 3.09 1xlkA1 HIS 242 HB3 0.09 -0.09 -0.15 -0.04 3.20 3.00 1xlkA1 HIS 242 HD2 0.05 0.11 0.01 -0.04 6.97 7.10 1xlkA1 HIS 242 HE1 -0.77 -0.11 -0.18 -0.04 7.75 6.64 1xlkA1 ILE 243 H -0.42 0.38 0.14 -0.55 8.25 7.80 1xlkA1 ILE 243 HA -0.01 0.17 0.66 -0.75 4.18 4.24 1xlkA1 ILE 243 HB -0.44 0.07 -0.29 -0.04 1.89 1.18 1xlkA1 ILE 243 HG12 0.02 -0.09 -0.22 -0.04 1.49 1.17 1xlkA1 ILE 243 HG13 0.10 0.07 0.07 -0.04 1.21 1.41 1xlkA1 ILE 243 HG23 -0.26 0.03 -0.09 -0.04 0.93 0.57 1xlkA1 ILE 243 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 1xlkA1 ASP 244 H 0.04 0.66 0.20 -0.55 8.40 8.76 1xlkA1 ASP 244 HA 0.05 0.26 0.79 -0.75 4.63 4.98 1xlkA1 ASP 244 HB2 -0.03 -0.05 0.03 -0.04 2.71 2.61 1xlkA1 ASP 244 HB3 -0.03 -0.06 -0.08 -0.04 2.70 2.49 1xlkA1 LEU 245 H -0.26 0.93 0.35 -0.55 8.37 8.84 1xlkA1 LEU 245 HA -0.17 -0.03 0.94 -0.75 4.35 4.34 1xlkA1 LEU 245 HB2 -0.50 0.08 0.03 -0.04 1.64 1.22 1xlkA1 LEU 245 HB3 -0.77 -0.05 0.02 -0.04 1.64 0.80 1xlkA1 LEU 245 HG -0.38 0.08 -0.17 -0.04 1.64 1.13 1xlkA1 LEU 245 HD13 -0.60 0.03 -0.11 -0.04 0.93 0.20 1xlkA1 LEU 245 HD23 -0.22 -0.00 -0.12 -0.04 0.89 0.50 1xlkA1 ASN 246 H 0.07 0.25 0.25 -0.55 8.53 8.56 1xlkA1 ASN 246 HA 0.14 0.10 0.38 -0.75 4.76 4.63 1xlkA1 ASN 246 HB2 0.03 0.17 0.13 -0.04 2.88 3.16 1xlkA1 ASN 246 HB3 0.04 0.24 -0.16 -0.04 2.79 2.87 1xlkA1 ASN 246 HD21 -0.21 -0.16 -0.06 -0.04 7.03 6.55 1xlkA1 ASN 246 HD22 -0.10 0.51 0.07 -0.04 7.74 8.19 1xlkA1 GLY 247 H 0.01 0.64 0.04 -0.55 8.43 8.57 1xlkA1 GLY 247 HA2 -0.03 0.09 0.83 -0.51 4.01 4.39 1xlkA1 GLY 247 HA3 -0.01 0.09 0.03 -0.51 4.01 3.60 1xlkA1 GLN 248 H -0.06 0.20 0.19 -0.55 8.47 8.26 1xlkA1 GLN 248 HA -0.10 0.09 0.68 -0.75 4.36 4.27 1xlkA1 GLN 248 HB2 -0.09 -0.11 -0.07 -0.04 2.15 1.85 1xlkA1 GLN 248 HB3 -0.07 -0.04 0.08 -0.04 2.02 1.95 1xlkA1 GLN 248 HG2 -0.06 0.10 -0.02 -0.04 2.40 2.37 1xlkA1 GLN 248 HG3 -0.08 0.08 -0.12 -0.04 2.39 2.22 1xlkA1 GLN 248 HE21 -0.23 0.30 -0.16 -0.04 6.97 6.84 1xlkA1 GLN 248 HE22 -0.11 0.75 0.09 -0.04 7.69 8.37 1xlkA1 ARG 249 H -0.10 0.25 0.03 -0.55 8.46 8.08 1xlkA1 ARG 249 HA -0.05 0.13 0.91 -0.75 4.34 4.58 1xlkA1 ARG 249 HB2 -0.05 0.02 0.15 -0.04 1.90 1.99 1xlkA1 ARG 249 HB3 -0.04 0.05 0.12 -0.04 1.80 1.89 1xlkA1 ARG 249 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.60 1xlkA1 ARG 249 HG3 -0.03 -0.15 -0.21 -0.04 1.67 1.24 1xlkA1 ARG 249 HD2 -0.02 0.18 0.05 -0.04 3.22 3.39 1xlkA1 ARG 249 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.14 1xlkA1 GLY 250 H -0.05 0.08 -0.20 -0.55 8.43 7.72 1xlkA1 GLY 250 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1xlkA1 GLY 250 HA3 -0.04 0.17 0.58 -0.51 4.01 4.22 1xlkA1 ILE 251 H -0.02 0.12 0.11 -0.55 8.25 7.91 1xlkA1 ILE 251 HA -0.03 0.13 0.66 -0.75 4.18 4.19 1xlkA1 ILE 251 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 1xlkA1 ILE 251 HG12 -0.01 0.08 -0.07 -0.04 1.49 1.45 1xlkA1 ILE 251 HG13 -0.01 -0.12 0.06 -0.04 1.21 1.09 1xlkA1 ILE 251 HG23 -0.01 0.08 -0.06 -0.04 0.93 0.90 1xlkA1 ILE 251 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1xlkA1 LYS 252 H -0.06 0.42 0.24 -0.55 8.42 8.47 1xlkA1 LYS 252 HA 0.03 0.05 0.41 -0.75 4.32 4.05 1xlkA1 LYS 252 HB2 0.10 -0.12 0.11 -0.04 1.87 1.92 1xlkA1 LYS 252 HB3 0.01 0.19 -0.24 -0.04 1.79 1.71 1xlkA1 LYS 252 HG2 -0.13 0.01 -0.53 -0.04 1.46 0.77 1xlkA1 LYS 252 HG3 -0.38 0.16 -0.21 -0.04 1.46 1.00 1xlkA1 LYS 252 HD2 -0.18 -0.08 -0.13 -0.04 1.69 1.26 1xlkA1 LYS 252 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 1xlkA1 LYS 252 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.83 1xlkA1 LYS 252 HE3 -0.04 0.14 -0.06 -0.04 2.99 2.98 1xlkA1 TYR 253 H 0.25 0.08 0.08 -0.55 8.29 8.16 1xlkA1 TYR 253 HA -0.00 0.05 0.31 -0.75 4.56 4.17 1xlkA1 TYR 253 HB2 0.01 0.03 0.04 -0.04 3.06 3.09 1xlkA1 TYR 253 HB3 0.03 0.00 0.08 -0.04 2.98 3.04 1xlkA1 TYR 253 HD2 0.00 0.08 -0.15 -0.04 7.15 7.04 1xlkA1 TYR 253 HE2 -0.00 0.04 -0.07 -0.04 6.85 6.78 1xlkA1 ASP 254 H 0.06 0.14 0.10 -0.55 8.40 8.15 1xlkA1 ASP 254 HA -0.10 -0.06 0.47 -0.75 4.63 4.18 1xlkA1 ASP 254 HB2 -0.03 0.11 0.11 -0.04 2.71 2.87 1xlkA1 ASP 254 HB3 -0.01 0.02 0.16 -0.04 2.70 2.82 1xlkA1 GLN 255 H -0.24 0.11 0.23 -0.55 8.47 8.02 1xlkA1 GLN 255 HA -0.11 0.17 0.51 -0.75 4.36 4.17 1xlkA1 GLN 255 HB2 -0.18 -0.11 0.19 -0.04 2.15 2.02 1xlkA1 GLN 255 HB3 -0.11 0.01 -0.03 -0.04 2.02 1.85 1xlkA1 GLN 255 HG2 -0.87 0.03 -0.09 -0.04 2.40 1.43 1xlkA1 GLN 255 HG3 -0.61 0.21 -0.00 -0.04 2.39 1.95 1xlkA1 GLN 255 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1xlkA1 GLN 255 HE22 0.04 0.01 -0.03 -0.04 7.69 7.68 1xlkA1 ASP 256 H -0.11 -0.03 0.05 -0.55 8.40 7.77 1xlkA1 ASP 256 HA -0.07 -0.04 0.37 -0.75 4.63 4.13 1xlkA1 ASP 256 HB2 -0.22 0.21 -0.37 -0.04 2.71 2.30 1xlkA1 ASP 256 HB3 -0.14 -0.16 0.14 -0.04 2.70 2.49 1xlkA1 LEU 257 H -0.03 0.45 0.12 -0.55 8.37 8.36 1xlkA1 LEU 257 HA 0.05 0.21 0.42 -0.75 4.35 4.27 1xlkA1 LEU 257 HB2 0.01 -0.17 -0.23 -0.04 1.64 1.22 1xlkA1 LEU 257 HB3 0.06 0.00 0.02 -0.04 1.64 1.67 1xlkA1 LEU 257 HG -0.03 -0.07 -0.16 -0.04 1.64 1.34 1xlkA1 LEU 257 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 1xlkA1 LEU 257 HD23 0.04 0.04 -0.08 -0.04 0.89 0.85 1xlkA1 VAL 258 H -0.06 0.16 0.08 -0.55 8.24 7.86 1xlkA1 VAL 258 HA -0.27 0.08 0.37 -0.75 4.13 3.56 1xlkA1 VAL 258 HB -0.89 -0.04 0.01 -0.04 2.12 1.16 1xlkA1 VAL 258 HG13 -0.57 0.05 -0.29 -0.04 0.97 0.12 1xlkA1 VAL 258 HG23 -0.35 0.02 0.01 -0.04 0.95 0.60 1xlkA1 PHE 259 H -0.09 0.20 0.03 -0.55 8.34 7.93 1xlkA1 PHE 259 HA -0.03 -0.02 0.01 -0.75 4.62 3.83 1xlkA1 PHE 259 HB2 0.18 0.01 -0.17 -0.04 3.15 3.13 1xlkA1 PHE 259 HB3 -0.01 0.11 0.04 -0.04 3.06 3.16 1xlkA1 PHE 259 HD2 0.11 0.06 -0.02 -0.04 7.28 7.39 1xlkA1 PHE 259 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 1xlkA1 PHE 259 HZ 0.04 0.10 0.02 -0.04 7.32 7.45 1xlkA1 GLY 260 H -0.41 0.07 0.04 -0.55 8.43 7.57 1xlkA1 GLY 260 HA2 -0.42 -0.03 0.22 -0.51 4.01 3.27 1xlkA1 GLY 260 HA3 -0.27 0.25 0.44 -0.51 4.01 3.92 1xlkA1 HIS 261 H 0.03 0.65 -0.35 -0.55 8.41 8.20 1xlkA1 HIS 261 HA -0.08 0.20 0.55 -0.75 4.63 4.54 1xlkA1 HIS 261 HB2 -0.05 0.03 -0.01 -0.04 3.26 3.19 1xlkA1 HIS 261 HB3 -0.04 -0.03 0.10 -0.04 3.20 3.18 1xlkA1 HIS 261 HD2 -0.10 0.01 -0.44 -0.04 6.97 6.40 1xlkA1 HIS 261 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 1xlkA1 GLY 262 H -0.05 -0.05 -0.54 -0.55 8.43 7.24 1xlkA1 GLY 262 HA2 -0.03 0.19 0.41 -0.51 4.01 4.07 1xlkA1 GLY 262 HA3 -0.04 -0.25 0.23 -0.51 4.01 3.44 1xlkA1 ASP 263 H -0.05 0.11 0.17 -0.55 8.40 8.08 1xlkA1 ASP 263 HA -0.04 0.15 0.67 -0.75 4.63 4.66 1xlkA1 ASP 263 HB2 -0.02 0.13 0.17 -0.04 2.71 2.94 1xlkA1 ASP 263 HB3 -0.02 -0.05 0.27 -0.04 2.70 2.86 1xlkA1 LEU 264 H -0.05 0.32 0.20 -0.55 8.37 8.29 1xlkA1 LEU 264 HA -0.10 0.07 0.36 -0.75 4.35 3.93 1xlkA1 LEU 264 HB2 -0.08 0.18 0.11 -0.04 1.64 1.81 1xlkA1 LEU 264 HB3 -0.06 -0.06 0.15 -0.04 1.64 1.63 1xlkA1 LEU 264 HG -0.09 -0.03 -0.14 -0.04 1.64 1.34 1xlkA1 LEU 264 HD13 -0.11 0.04 0.05 -0.04 0.93 0.87 1xlkA1 LEU 264 HD23 -0.09 0.03 -0.00 -0.04 0.89 0.79 1xlkA1 THR 265 H -0.01 0.14 0.05 -0.55 8.28 7.92 1xlkA1 THR 265 HA 0.07 0.15 0.45 -0.75 4.39 4.31 1xlkA1 THR 265 HB 0.07 -0.04 0.06 -0.04 4.32 4.37 1xlkA1 THR 265 HG23 0.22 0.03 -0.04 -0.04 1.22 1.38 1xlkA1 SER 266 H 0.07 0.05 -0.32 -0.55 8.46 7.71 1xlkA1 SER 266 HA 0.19 0.06 0.46 -0.75 4.49 4.44 1xlkA1 SER 266 HB2 0.06 0.02 0.08 -0.04 3.95 4.07 1xlkA1 SER 266 HB3 0.05 0.11 0.09 -0.04 3.93 4.14 1xlkA1 ALA 267 H 0.01 0.42 -0.12 -0.55 8.40 8.16 1xlkA1 ALA 267 HA 0.11 -0.04 0.44 -0.75 4.34 4.10 1xlkA1 ALA 267 HB3 -0.39 0.06 0.13 -0.04 1.41 1.17 1xlkA1 PHE 268 H 0.13 0.53 -0.03 -0.55 8.34 8.41 1xlkA1 PHE 268 HA -0.13 0.05 0.37 -0.75 4.62 4.16 1xlkA1 PHE 268 HB2 -0.17 0.02 0.12 -0.04 3.15 3.08 1xlkA1 PHE 268 HB3 -0.19 0.13 0.19 -0.04 3.06 3.14 1xlkA1 PHE 268 HD2 -0.61 0.00 -0.00 -0.04 7.28 6.63 1xlkA1 PHE 268 HE2 -0.83 -0.03 -0.19 -0.04 7.38 6.29 1xlkA1 PHE 268 HZ -0.73 0.04 -0.08 -0.04 7.32 6.51 1xlkA1 PHE 269 H 0.25 0.46 -0.13 -0.55 8.34 8.36 1xlkA1 PHE 269 HA -0.25 0.11 0.56 -0.75 4.62 4.29 1xlkA1 PHE 269 HB2 0.05 -0.01 0.13 -0.04 3.15 3.28 1xlkA1 PHE 269 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 1xlkA1 PHE 269 HD2 0.08 0.06 0.00 -0.04 7.28 7.39 1xlkA1 PHE 269 HE2 0.19 0.01 -0.03 -0.04 7.38 7.51 1xlkA1 PHE 269 HZ 0.13 -0.00 -0.02 -0.04 7.32 7.39 1xlkA1 THR 270 H 0.17 0.39 -0.19 -0.55 8.28 8.10 1xlkA1 THR 270 HA 0.11 0.01 0.41 -0.75 4.39 4.17 1xlkA1 THR 270 HB 0.34 0.16 0.16 -0.04 4.32 4.95 1xlkA1 THR 270 HG23 0.33 -0.01 -0.10 -0.04 1.22 1.40 1xlkA1 VAL 271 H 0.06 0.55 -0.03 -0.55 8.24 8.27 1xlkA1 VAL 271 HA -0.08 0.04 0.44 -0.75 4.13 3.77 1xlkA1 VAL 271 HB -0.14 0.10 0.13 -0.04 2.12 2.17 1xlkA1 VAL 271 HG13 -0.33 0.01 -0.15 -0.04 0.97 0.47 1xlkA1 VAL 271 HG23 -0.10 0.01 0.01 -0.04 0.95 0.84 1xlkA1 ASP 272 H -0.31 0.60 -0.08 -0.55 8.40 8.07 1xlkA1 ASP 272 HA -0.16 0.00 0.39 -0.75 4.63 4.11 1xlkA1 ASP 272 HB2 -0.57 -0.03 0.12 -0.04 2.71 2.19 1xlkA1 ASP 272 HB3 -0.28 0.03 0.15 -0.04 2.70 2.56 1xlkA1 LEU 273 H -0.04 0.28 -0.35 -0.55 8.37 7.72 1xlkA1 LEU 273 HA -0.16 0.17 0.48 -0.75 4.35 4.08 1xlkA1 LEU 273 HB2 -0.02 0.03 0.11 -0.04 1.64 1.73 1xlkA1 LEU 273 HB3 -0.05 0.10 0.11 -0.04 1.64 1.76 1xlkA1 LEU 273 HG -0.04 -0.11 -0.03 -0.04 1.64 1.42 1xlkA1 LEU 273 HD13 -0.14 -0.01 -0.20 -0.04 0.93 0.54 1xlkA1 LEU 273 HD23 -0.45 0.00 -0.09 -0.04 0.89 0.31 1xlkA1 LEU 274 H -0.02 0.40 -0.08 -0.55 8.37 8.13 1xlkA1 LEU 274 HA 0.03 -0.00 0.52 -0.75 4.35 4.14 1xlkA1 LEU 274 HB2 0.12 -0.02 0.14 -0.04 1.64 1.84 1xlkA1 LEU 274 HB3 0.17 0.07 0.01 -0.04 1.64 1.84 1xlkA1 LEU 274 HG 0.01 0.08 -0.02 -0.04 1.64 1.67 1xlkA1 LEU 274 HD13 0.10 -0.04 -0.12 -0.04 0.93 0.83 1xlkA1 LEU 274 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1xlkA1 GLU 275 H -0.01 0.69 0.02 -0.55 8.60 8.75 1xlkA1 GLU 275 HA 0.02 0.12 0.58 -0.75 4.29 4.26 1xlkA1 GLU 275 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 1xlkA1 GLU 275 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1xlkA1 GLU 275 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1xlkA1 GLU 275 HG3 0.06 -0.07 -0.00 -0.04 2.34 2.29 1xlkA1 ASN 276 H -0.05 0.44 0.11 -0.55 8.53 8.48 1xlkA1 ASN 276 HA -0.02 0.08 0.55 -0.75 4.76 4.61 1xlkA1 ASN 276 HB2 -0.04 0.15 0.09 -0.04 2.88 3.04 1xlkA1 ASN 276 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.73 1xlkA1 ASN 276 HD21 -0.02 0.15 -0.21 -0.04 7.03 6.91 1xlkA1 ASN 276 HD22 -0.04 -0.06 0.07 -0.04 7.74 7.66 1xlkA1 GLY 277 H -0.11 0.19 -0.43 -0.55 8.43 7.53 1xlkA1 GLY 277 HA2 -0.30 0.09 0.31 -0.51 4.01 3.60 1xlkA1 GLY 277 HA3 -0.10 0.06 0.41 -0.51 4.01 3.87 1xlkA1 PHE 278 H -0.04 0.18 0.03 -0.55 8.34 7.96 1xlkA1 PHE 278 HA 0.03 0.09 0.59 -0.75 4.62 4.57 1xlkA1 PHE 278 HB2 0.05 0.14 -0.14 -0.04 3.15 3.16 1xlkA1 PHE 278 HB3 0.03 -0.08 -0.04 -0.04 3.06 2.93 1xlkA1 PHE 278 HD2 0.04 0.02 -0.09 -0.04 7.28 7.20 1xlkA1 PHE 278 HE2 0.05 -0.05 -0.07 -0.04 7.38 7.27 1xlkA1 PHE 278 HZ 0.06 -0.07 0.03 -0.04 7.32 7.30 1xlkA1 PRO 279 HA 0.10 0.11 0.28 -0.51 4.44 4.43 1xlkA1 PRO 279 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1xlkA1 PRO 279 HB3 -0.13 -0.01 0.01 -0.04 2.02 1.85 1xlkA1 PRO 279 HG2 0.00 -0.03 0.04 -0.04 2.03 2.01 1xlkA1 PRO 279 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1xlkA1 PRO 279 HD2 0.22 0.05 0.17 -0.04 3.68 4.07 1xlkA1 PRO 279 HD3 0.12 0.26 0.23 -0.04 3.65 4.22 1xlkA1 ASN 280 H 0.15 0.08 -0.26 -0.55 8.53 7.95 1xlkA1 ASN 280 HA 0.20 0.10 0.73 -0.75 4.76 5.03 1xlkA1 ASN 280 HB2 0.08 0.02 0.04 -0.04 2.88 2.98 1xlkA1 ASN 280 HB3 0.10 -0.00 0.18 -0.04 2.79 3.03 1xlkA1 ASN 280 HD21 0.05 0.26 0.14 -0.04 7.03 7.43 1xlkA1 ASN 280 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1xlkA1 GLY 281 H 0.18 0.74 -0.25 -0.55 8.43 8.55 1xlkA1 GLY 281 HA2 0.13 0.07 0.35 -0.51 4.01 4.05 1xlkA1 GLY 281 HA3 0.10 0.08 0.60 -0.51 4.01 4.29 1xlkA1 GLY 282 H 0.12 0.20 0.20 -0.55 8.43 8.42 1xlkA1 GLY 282 HA2 0.12 -0.01 0.34 -0.51 4.01 3.96 1xlkA1 GLY 282 HA3 0.26 0.12 0.59 -0.51 4.01 4.47 1xlkA1 PRO 283 HA 0.09 0.04 0.42 -0.51 4.44 4.48 1xlkA1 PRO 283 HB2 0.12 0.06 0.10 -0.04 2.28 2.51 1xlkA1 PRO 283 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 1xlkA1 PRO 283 HG2 0.24 -0.02 -0.10 -0.04 2.03 2.10 1xlkA1 PRO 283 HG3 0.07 0.14 0.07 -0.04 2.03 2.27 1xlkA1 PRO 283 HD2 0.22 0.08 0.16 -0.04 3.68 4.11 1xlkA1 PRO 283 HD3 0.09 0.10 0.19 -0.04 3.65 3.99 1xlkA1 LYS 284 H 0.06 0.22 0.23 -0.55 8.42 8.38 1xlkA1 LYS 284 HA 0.01 0.14 0.77 -0.75 4.32 4.49 1xlkA1 LYS 284 HB2 0.01 -0.09 0.06 -0.04 1.87 1.80 1xlkA1 LYS 284 HB3 -0.01 0.14 -0.02 -0.04 1.79 1.86 1xlkA1 LYS 284 HG2 0.01 0.09 -0.12 -0.04 1.46 1.40 1xlkA1 LYS 284 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.32 1xlkA1 LYS 284 HD2 -0.02 0.09 0.03 -0.04 1.69 1.74 1xlkA1 LYS 284 HD3 -0.06 -0.09 -0.11 -0.04 1.68 1.38 1xlkA1 LYS 284 HE2 -0.02 -0.10 -0.04 -0.04 2.99 2.79 1xlkA1 LYS 284 HE3 -0.02 0.37 -0.06 -0.04 2.99 3.23 1xlkA1 TYR 285 H 0.09 0.25 0.15 -0.55 8.29 8.23 1xlkA1 TYR 285 HA 0.01 0.08 0.70 -0.75 4.56 4.60 1xlkA1 TYR 285 HB2 -0.01 -0.07 0.03 -0.04 3.06 2.97 1xlkA1 TYR 285 HB3 -0.03 0.07 0.12 -0.04 2.98 3.09 1xlkA1 TYR 285 HD2 -0.00 0.10 -0.10 -0.04 7.15 7.11 1xlkA1 TYR 285 HE2 -0.03 0.11 -0.46 -0.04 6.85 6.44 1xlkA1 THR 286 H -0.42 0.11 0.17 -0.55 8.28 7.59 1xlkA1 THR 286 HA -0.34 0.39 1.17 -0.75 4.39 4.84 1xlkA1 THR 286 HB -0.20 -0.00 0.09 -0.04 4.32 4.16 1xlkA1 THR 286 HG23 -0.13 0.00 -0.13 -0.04 1.22 0.92 1xlkA1 GLY 287 H -1.44 -0.01 -0.02 -0.55 8.43 6.42 1xlkA1 GLY 287 HA2 -0.19 0.06 0.44 -0.51 4.01 3.80 1xlkA1 GLY 287 HA3 -0.28 0.05 0.31 -0.51 4.01 3.58 1xlkA1 PRO 288 HA -0.02 0.23 0.47 -0.51 4.44 4.61 1xlkA1 PRO 288 HB2 0.04 -0.10 -0.13 -0.04 2.28 2.06 1xlkA1 PRO 288 HB3 0.10 0.05 0.02 -0.04 2.02 2.15 1xlkA1 PRO 288 HG2 0.10 -0.08 0.03 -0.04 2.03 2.05 1xlkA1 PRO 288 HG3 0.19 0.03 0.03 -0.04 2.03 2.24 1xlkA1 PRO 288 HD2 0.11 0.09 0.22 -0.04 3.68 4.07 1xlkA1 PRO 288 HD3 0.06 0.16 0.20 -0.04 3.65 4.03 1xlkA1 ARG 289 H -0.12 0.73 0.25 -0.55 8.46 8.76 1xlkA1 ARG 289 HA -0.22 0.06 0.64 -0.75 4.34 4.07 1xlkA1 ARG 289 HB2 -0.19 0.08 0.08 -0.04 1.90 1.82 1xlkA1 ARG 289 HB3 -0.44 -0.13 0.01 -0.04 1.80 1.19 1xlkA1 ARG 289 HG2 -0.60 -0.01 -0.03 -0.04 1.67 0.99 1xlkA1 ARG 289 HG3 -0.22 -0.11 -0.04 -0.04 1.67 1.26 1xlkA1 ARG 289 HD2 -0.01 0.02 -0.33 -0.04 3.22 2.87 1xlkA1 ARG 289 HD3 -0.23 0.17 0.01 -0.04 3.22 3.13 1xlkA1 HIS 290 H -0.30 0.35 0.07 -0.55 8.41 7.99 1xlkA1 HIS 290 HA -0.39 0.20 0.75 -0.75 4.63 4.44 1xlkA1 HIS 290 HB2 -0.15 0.03 -0.12 -0.04 3.26 2.98 1xlkA1 HIS 290 HB3 -0.23 0.24 0.14 -0.04 3.20 3.31 1xlkA1 HIS 290 HD2 0.04 -0.02 -0.40 -0.04 6.97 6.53 1xlkA1 HIS 290 HE1 0.35 -0.08 -0.26 -0.04 7.75 7.72 1xlkA1 PHE 291 H -0.72 0.62 0.31 -0.55 8.34 8.00 1xlkA1 PHE 291 HA -0.30 0.25 1.03 -0.75 4.62 4.84 1xlkA1 PHE 291 HB2 -0.73 0.01 0.23 -0.04 3.15 2.61 1xlkA1 PHE 291 HB3 -0.29 -0.06 0.03 -0.04 3.06 2.70 1xlkA1 PHE 291 HD2 -0.80 0.06 -0.02 -0.04 7.28 6.49 1xlkA1 PHE 291 HE2 -0.50 -0.02 -0.09 -0.04 7.38 6.73 1xlkA1 PHE 291 HZ -0.67 0.05 -0.18 -0.04 7.32 6.49 1xlkA1 ASP 292 H -0.04 0.37 -0.05 -0.55 8.40 8.14 1xlkA1 ASP 292 HA -0.07 0.07 0.73 -0.75 4.63 4.60 1xlkA1 ASP 292 HB2 0.26 0.01 -0.12 -0.04 2.71 2.82 1xlkA1 ASP 292 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 1xlkA1 TYR 293 H 0.11 0.24 -0.00 -0.55 8.29 8.09 1xlkA1 TYR 293 HA -0.10 0.10 0.62 -0.75 4.56 4.44 1xlkA1 TYR 293 HB2 -0.08 0.14 -0.40 -0.04 3.06 2.68 1xlkA1 TYR 293 HB3 -0.04 -0.07 -0.23 -0.04 2.98 2.60 1xlkA1 TYR 293 HD2 -0.05 -0.02 -0.27 -0.04 7.15 6.77 1xlkA1 TYR 293 HE2 0.07 -0.03 -0.16 -0.04 6.85 6.68 1xlkA1 LYS 294 H -0.19 0.86 0.24 -0.55 8.42 8.78 1xlkA1 LYS 294 HA -0.47 0.24 0.84 -0.75 4.32 4.17 1xlkA1 LYS 294 HB2 -0.51 0.10 0.08 -0.04 1.87 1.50 1xlkA1 LYS 294 HB3 -0.86 0.05 -0.14 -0.04 1.79 0.79 1xlkA1 LYS 294 HG2 -0.92 0.06 -0.01 -0.04 1.46 0.55 1xlkA1 LYS 294 HG3 -0.53 -0.10 -0.32 -0.04 1.46 0.46 1xlkA1 LYS 294 HD2 -0.92 0.06 -0.12 -0.04 1.69 0.66 1xlkA1 LYS 294 HD3 -3.29 -0.00 -0.09 -0.04 1.68 -1.74 1xlkA1 LYS 294 HE2 -0.61 0.01 -0.09 -0.04 2.99 2.26 1xlkA1 LYS 294 HE3 -1.33 -0.02 -0.07 -0.04 2.99 1.53 1xlkA1 PRO 295 HA 0.11 -0.07 0.50 -0.51 4.44 4.47 1xlkA1 PRO 295 HB2 -0.08 0.11 -0.03 -0.04 2.28 2.24 1xlkA1 PRO 295 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1xlkA1 PRO 295 HG2 -0.22 0.11 0.09 -0.04 2.03 1.96 1xlkA1 PRO 295 HG3 -0.25 -0.05 -0.05 -0.04 2.03 1.64 1xlkA1 PRO 295 HD2 0.21 0.14 0.19 -0.04 3.68 4.18 1xlkA1 PRO 295 HD3 -0.39 0.26 0.19 -0.04 3.65 3.66 1xlkA1 SER 296 H 0.10 0.02 0.16 -0.55 8.46 8.19 1xlkA1 SER 296 HA 0.24 0.08 0.31 -0.75 4.49 4.37 1xlkA1 SER 296 HB2 0.07 -0.04 0.09 -0.04 3.95 4.03 1xlkA1 SER 296 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 1xlkA1 ARG 297 H 0.28 0.12 0.13 -0.55 8.46 8.44 1xlkA1 ARG 297 HA -0.14 0.23 0.39 -0.75 4.34 4.07 1xlkA1 ARG 297 HB2 -0.23 0.02 0.17 -0.04 1.90 1.82 1xlkA1 ARG 297 HB3 -0.08 0.01 0.12 -0.04 1.80 1.81 1xlkA1 ARG 297 HG2 0.09 -0.11 -0.02 -0.04 1.67 1.59 1xlkA1 ARG 297 HG3 -0.01 0.01 -0.20 -0.04 1.67 1.43 1xlkA1 ARG 297 HD2 0.05 0.10 0.02 -0.04 3.22 3.35 1xlkA1 ARG 297 HD3 0.09 -0.11 -0.05 -0.04 3.22 3.12 1xlkA1 THR 298 H 0.03 -0.01 -0.41 -0.55 8.28 7.35 1xlkA1 THR 298 HA -0.01 0.11 0.49 -0.75 4.39 4.22 1xlkA1 THR 298 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1xlkA1 THR 298 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1xlkA1 ASP 299 H -0.02 0.35 -0.25 -0.55 8.40 7.92 1xlkA1 ASP 299 HA -0.03 0.02 0.77 -0.75 4.63 4.64 1xlkA1 ASP 299 HB2 -0.04 0.18 -0.01 -0.04 2.71 2.81 1xlkA1 ASP 299 HB3 -0.05 -0.09 0.01 -0.04 2.70 2.53 1xlkA1 GLY 300 H -0.03 0.02 0.14 -0.55 8.43 8.01 1xlkA1 GLY 300 HA2 -0.10 0.31 0.59 -0.51 4.01 4.30 1xlkA1 GLY 300 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 1xlkA1 TYR 301 H 0.17 0.20 0.16 -0.55 8.29 8.26 1xlkA1 TYR 301 HA -0.15 0.12 0.23 -0.75 4.56 4.01 1xlkA1 TYR 301 HB2 0.06 -0.00 0.15 -0.04 3.06 3.23 1xlkA1 TYR 301 HB3 0.18 0.04 0.04 -0.04 2.98 3.20 1xlkA1 TYR 301 HD2 -0.05 -0.05 0.07 -0.04 7.15 7.07 1xlkA1 TYR 301 HE2 -0.05 -0.05 0.00 -0.04 6.85 6.71 1xlkA1 ASP 302 H 0.11 0.09 -0.15 -0.55 8.40 7.90 1xlkA1 ASP 302 HA 0.22 0.12 0.45 -0.75 4.63 4.66 1xlkA1 ASP 302 HB2 0.07 -0.04 0.08 -0.04 2.71 2.78 1xlkA1 ASP 302 HB3 0.08 0.07 0.01 -0.04 2.70 2.82 1xlkA1 GLY 303 H -0.01 0.16 -0.20 -0.55 8.43 7.83 1xlkA1 GLY 303 HA2 -0.00 0.04 0.45 -0.51 4.01 3.99 1xlkA1 GLY 303 HA3 -0.04 0.09 0.25 -0.51 4.01 3.79 1xlkA1 VAL 304 H -0.26 0.27 -0.24 -0.55 8.24 7.46 1xlkA1 VAL 304 HA -0.28 0.03 0.38 -0.75 4.13 3.49 1xlkA1 VAL 304 HB -0.85 0.10 0.16 -0.04 2.12 1.49 1xlkA1 VAL 304 HG13 -1.09 0.01 -0.03 -0.04 0.97 -0.18 1xlkA1 VAL 304 HG23 -0.66 0.04 -0.11 -0.04 0.95 0.18 1xlkA1 TRP 305 H -0.18 0.42 -0.14 -0.55 7.97 7.53 1xlkA1 TRP 305 HA -0.04 0.04 0.49 -0.75 4.62 4.36 1xlkA1 TRP 305 HB2 0.02 0.07 0.09 -0.04 3.23 3.37 1xlkA1 TRP 305 HB3 -0.01 0.05 0.06 -0.04 3.23 3.29 1xlkA1 TRP 305 HD1 0.09 0.01 -0.03 -0.04 7.22 7.25 1xlkA1 TRP 305 HE1 0.17 -0.06 -0.03 -0.04 10.20 10.24 1xlkA1 TRP 305 HE3 -0.07 0.01 -0.06 -0.04 7.59 7.42 1xlkA1 TRP 305 HZ2 0.11 -0.04 -0.10 -0.04 7.44 7.37 1xlkA1 TRP 305 HZ3 -0.08 0.00 -0.07 -0.04 7.13 6.94 1xlkA1 TRP 305 HH2 0.05 -0.06 -0.05 -0.04 7.19 7.09 1xlkA1 ASP 306 H 0.09 0.29 -0.23 -0.55 8.40 8.01 1xlkA1 ASP 306 HA 0.06 0.07 0.46 -0.75 4.63 4.47 1xlkA1 ASP 306 HB2 0.03 0.00 0.27 -0.04 2.71 2.97 1xlkA1 ASP 306 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 1xlkA1 SER 307 H -0.01 0.76 -0.09 -0.55 8.46 8.57 1xlkA1 SER 307 HA -0.09 -0.02 0.42 -0.75 4.49 4.04 1xlkA1 SER 307 HB2 0.12 -0.12 0.05 -0.04 3.95 3.97 1xlkA1 SER 307 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 1xlkA1 ALA 308 H -0.02 0.53 -0.15 -0.55 8.40 8.22 1xlkA1 ALA 308 HA -0.14 -0.05 0.31 -0.75 4.34 3.71 1xlkA1 ALA 308 HB3 -0.18 0.04 0.07 -0.04 1.41 1.31 1xlkA1 LYS 309 H -0.02 0.45 -0.30 -0.55 8.42 8.00 1xlkA1 LYS 309 HA -0.03 0.05 0.50 -0.75 4.32 4.09 1xlkA1 LYS 309 HB2 0.04 0.14 0.21 -0.04 1.87 2.22 1xlkA1 LYS 309 HB3 0.00 0.16 0.23 -0.04 1.79 2.14 1xlkA1 LYS 309 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 1xlkA1 LYS 309 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 1xlkA1 LYS 309 HD2 0.03 0.01 0.03 -0.04 1.69 1.73 1xlkA1 LYS 309 HD3 0.04 0.02 0.05 -0.04 1.68 1.75 1xlkA1 LYS 309 HE2 0.08 0.06 -0.15 -0.04 2.99 2.94 1xlkA1 LYS 309 HE3 0.04 -0.05 0.00 -0.04 2.99 2.95 1xlkA1 ALA 310 H -0.10 0.55 -0.11 -0.55 8.40 8.19 1xlkA1 ALA 310 HA -0.07 0.01 0.36 -0.75 4.34 3.88 1xlkA1 ALA 310 HB3 -0.13 -0.00 0.09 -0.04 1.41 1.33 1xlkA1 ASN 311 H -0.40 0.52 -0.18 -0.55 8.53 7.93 1xlkA1 ASN 311 HA -0.47 -0.03 0.36 -0.75 4.76 3.88 1xlkA1 ASN 311 HB2 -0.70 0.31 0.17 -0.04 2.88 2.62 1xlkA1 ASN 311 HB3 -2.39 -0.01 -0.02 -0.04 2.79 0.33 1xlkA1 ASN 311 HD21 -2.31 -0.12 -0.12 -0.04 7.03 4.44 1xlkA1 ASN 311 HD22 -0.83 0.14 -0.02 -0.04 7.74 7.00 1xlkA1 MET 312 H -0.36 0.40 -0.12 -0.55 8.47 7.84 1xlkA1 MET 312 HA -0.81 -0.01 0.42 -0.75 4.52 3.36 1xlkA1 MET 312 HB2 -0.08 0.15 0.09 -0.04 2.15 2.26 1xlkA1 MET 312 HB3 -0.21 -0.03 0.03 -0.04 2.03 1.78 1xlkA1 MET 312 HG2 -0.50 -0.07 -0.03 -0.04 2.63 1.99 1xlkA1 MET 312 HG3 -0.04 0.15 0.08 -0.04 2.56 2.71 1xlkA1 MET 312 HE3 0.10 -0.00 -0.21 -0.04 2.10 1.95 1xlkA1 SER 313 H -0.10 0.61 -0.09 -0.55 8.46 8.33 1xlkA1 SER 313 HA 0.04 0.07 0.38 -0.75 4.49 4.23 1xlkA1 SER 313 HB2 -0.03 0.04 0.17 -0.04 3.95 4.09 1xlkA1 SER 313 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 1xlkA1 MET 314 H -0.04 0.73 -0.04 -0.55 8.47 8.57 1xlkA1 MET 314 HA 0.02 -0.01 0.36 -0.75 4.52 4.14 1xlkA1 MET 314 HB2 -0.00 0.15 0.14 -0.04 2.15 2.40 1xlkA1 MET 314 HB3 -0.02 -0.15 -0.15 -0.04 2.03 1.67 1xlkA1 MET 314 HG2 -0.02 0.10 0.02 -0.04 2.63 2.69 1xlkA1 MET 314 HG3 -0.00 0.11 0.01 -0.04 2.56 2.63 1xlkA1 MET 314 HE3 -0.07 -0.02 -0.01 -0.04 2.10 1.96 1xlkA1 TYR 315 H 0.21 0.58 -0.13 -0.55 8.29 8.40 1xlkA1 TYR 315 HA 0.36 -0.07 0.37 -0.75 4.56 4.46 1xlkA1 TYR 315 HB2 0.29 -0.01 0.07 -0.04 3.06 3.37 1xlkA1 TYR 315 HB3 0.09 0.14 0.08 -0.04 2.98 3.24 1xlkA1 TYR 315 HD2 0.17 -0.02 -0.21 -0.04 7.15 7.05 1xlkA1 TYR 315 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 1xlkA1 LEU 316 H 0.26 0.61 -0.16 -0.55 8.37 8.53 1xlkA1 LEU 316 HA 0.28 -0.00 0.56 -0.75 4.35 4.44 1xlkA1 LEU 316 HB2 0.18 0.15 0.12 -0.04 1.64 2.04 1xlkA1 LEU 316 HB3 0.18 -0.04 0.01 -0.04 1.64 1.74 1xlkA1 LEU 316 HG 0.50 0.07 0.02 -0.04 1.64 2.19 1xlkA1 LEU 316 HD13 0.25 -0.01 -0.24 -0.04 0.93 0.88 1xlkA1 LEU 316 HD23 0.34 -0.02 -0.02 -0.04 0.89 1.15 1xlkA1 LEU 317 H 0.10 0.71 -0.05 -0.55 8.37 8.58 1xlkA1 LEU 317 HA 0.06 0.01 0.47 -0.75 4.35 4.14 1xlkA1 LEU 317 HB2 0.04 0.14 0.21 -0.04 1.64 1.99 1xlkA1 LEU 317 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1xlkA1 LEU 317 HG 0.05 0.07 0.06 -0.04 1.64 1.77 1xlkA1 LEU 317 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.78 1xlkA1 LEU 317 HD23 0.02 -0.02 0.03 -0.04 0.89 0.89 1xlkA1 LEU 318 H 0.05 0.52 -0.20 -0.55 8.37 8.19 1xlkA1 LEU 318 HA 0.10 0.01 0.50 -0.75 4.35 4.20 1xlkA1 LEU 318 HB2 -0.03 0.13 0.12 -0.04 1.64 1.82 1xlkA1 LEU 318 HB3 0.03 -0.10 0.01 -0.04 1.64 1.54 1xlkA1 LEU 318 HG -0.01 0.19 0.02 -0.04 1.64 1.80 1xlkA1 LEU 318 HD13 -0.14 -0.05 -0.21 -0.04 0.93 0.49 1xlkA1 LEU 318 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 1xlkA1 LYS 319 H 0.00 0.60 -0.12 -0.55 8.42 8.34 1xlkA1 LYS 319 HA -0.04 -0.05 0.37 -0.75 4.32 3.85 1xlkA1 LYS 319 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 1xlkA1 LYS 319 HB3 0.13 0.11 0.22 -0.04 1.79 2.21 1xlkA1 LYS 319 HG2 0.07 -0.01 -0.23 -0.04 1.46 1.26 1xlkA1 LYS 319 HG3 0.06 -0.04 0.01 -0.04 1.46 1.44 1xlkA1 LYS 319 HD2 0.25 0.02 -0.02 -0.04 1.69 1.90 1xlkA1 LYS 319 HD3 0.20 -0.00 -0.01 -0.04 1.68 1.82 1xlkA1 LYS 319 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 1xlkA1 LYS 319 HE3 0.06 -0.02 -0.05 -0.04 2.99 2.94 1xlkA1 GLU 320 H 0.08 0.56 -0.17 -0.55 8.60 8.52 1xlkA1 GLU 320 HA 0.07 -0.00 0.41 -0.75 4.29 4.01 1xlkA1 GLU 320 HB2 0.07 -0.02 0.11 -0.04 2.09 2.21 1xlkA1 GLU 320 HB3 0.07 0.18 0.22 -0.04 1.99 2.42 1xlkA1 GLU 320 HG2 0.06 0.03 -0.08 -0.04 2.34 2.31 1xlkA1 GLU 320 HG3 0.06 -0.07 -0.02 -0.04 2.34 2.27 1xlkA1 ARG 321 H 0.10 0.48 -0.15 -0.55 8.46 8.34 1xlkA1 ARG 321 HA 0.15 0.03 0.47 -0.75 4.34 4.24 1xlkA1 ARG 321 HB2 0.16 0.10 0.22 -0.04 1.90 2.34 1xlkA1 ARG 321 HB3 0.10 -0.11 -0.10 -0.04 1.80 1.65 1xlkA1 ARG 321 HG2 0.02 0.10 0.08 -0.04 1.67 1.83 1xlkA1 ARG 321 HG3 0.06 -0.09 0.07 -0.04 1.67 1.67 1xlkA1 ARG 321 HD2 0.02 0.17 0.03 -0.04 3.22 3.39 1xlkA1 ARG 321 HD3 -0.07 0.11 0.13 -0.04 3.22 3.34 1xlkA1 ALA 322 H 0.16 0.65 -0.07 -0.55 8.40 8.59 1xlkA1 ALA 322 HA 0.13 -0.04 0.43 -0.75 4.34 4.11 1xlkA1 ALA 322 HB3 -0.23 0.02 0.05 -0.04 1.41 1.21 1xlkA1 LEU 323 H 0.07 0.47 -0.24 -0.55 8.37 8.13 1xlkA1 LEU 323 HA 0.02 0.06 0.58 -0.75 4.35 4.25 1xlkA1 LEU 323 HB2 0.05 0.16 0.18 -0.04 1.64 1.99 1xlkA1 LEU 323 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1xlkA1 LEU 323 HG 0.02 0.08 0.01 -0.04 1.64 1.71 1xlkA1 LEU 323 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1xlkA1 LEU 323 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1xlkA1 ALA 324 H 0.11 0.46 -0.06 -0.55 8.40 8.35 1xlkA1 ALA 324 HA 0.06 0.02 0.39 -0.75 4.34 4.06 1xlkA1 ALA 324 HB3 0.18 0.03 0.13 -0.04 1.41 1.71 1xlkA1 PHE 325 H 0.16 0.43 -0.18 -0.55 8.34 8.20 1xlkA1 PHE 325 HA -0.96 -0.03 0.44 -0.75 4.62 3.31 1xlkA1 PHE 325 HB2 0.09 0.03 0.10 -0.04 3.15 3.34 1xlkA1 PHE 325 HB3 -0.00 0.11 0.14 -0.04 3.06 3.27 1xlkA1 PHE 325 HD2 -0.11 0.04 0.01 -0.04 7.28 7.18 1xlkA1 PHE 325 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.35 1xlkA1 PHE 325 HZ 0.29 -0.04 -0.04 -0.04 7.32 7.49 1xlkA1 ARG 326 H -0.06 0.40 -0.19 -0.55 8.46 8.07 1xlkA1 ARG 326 HA -0.38 0.03 0.48 -0.75 4.34 3.72 1xlkA1 ARG 326 HB2 -0.08 0.09 0.12 -0.04 1.90 2.00 1xlkA1 ARG 326 HB3 -0.11 -0.01 0.06 -0.04 1.80 1.70 1xlkA1 ARG 326 HG2 -0.09 0.21 0.13 -0.04 1.67 1.88 1xlkA1 ARG 326 HG3 -0.09 0.05 0.03 -0.04 1.67 1.62 1xlkA1 ARG 326 HD2 -0.30 -0.01 -0.02 -0.04 3.22 2.85 1xlkA1 ARG 326 HD3 -1.00 -0.10 -0.18 -0.04 3.22 1.90 1xlkA1 ALA 327 H -0.05 0.37 -0.30 -0.55 8.40 7.87 1xlkA1 ALA 327 HA -0.02 0.03 0.39 -0.75 4.34 3.99 1xlkA1 ALA 327 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1xlkA1 ASP 328 H -0.07 0.35 -0.36 -0.55 8.40 7.78 1xlkA1 ASP 328 HA 0.04 0.07 0.57 -0.75 4.63 4.56 1xlkA1 ASP 328 HB2 0.03 0.27 0.19 -0.04 2.71 3.17 1xlkA1 ASP 328 HB3 -0.05 0.17 0.23 -0.04 2.70 3.00 1xlkA1 PRO 329 HA 0.02 0.12 0.35 -0.51 4.44 4.43 1xlkA1 PRO 329 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 1xlkA1 PRO 329 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1xlkA1 PRO 329 HG2 0.04 -0.00 0.12 -0.04 2.03 2.14 1xlkA1 PRO 329 HG3 0.02 0.09 0.13 -0.04 2.03 2.24 1xlkA1 PRO 329 HD2 0.05 0.05 0.27 -0.04 3.68 4.01 1xlkA1 PRO 329 HD3 0.03 0.43 0.38 -0.04 3.65 4.45 1xlkA1 GLU 330 H 0.06 0.17 -0.11 -0.55 8.60 8.17 1xlkA1 GLU 330 HA 0.06 0.06 0.41 -0.75 4.29 4.05 1xlkA1 GLU 330 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1xlkA1 GLU 330 HB3 0.11 0.01 0.02 -0.04 1.99 2.09 1xlkA1 GLU 330 HG2 0.10 0.03 -0.08 -0.04 2.34 2.35 1xlkA1 GLU 330 HG3 0.08 -0.04 -0.09 -0.04 2.34 2.25 1xlkA1 VAL 331 H 0.06 0.19 -0.20 -0.55 8.24 7.75 1xlkA1 VAL 331 HA 0.09 -0.03 0.45 -0.75 4.13 3.89 1xlkA1 VAL 331 HB -0.09 0.32 0.20 -0.04 2.12 2.51 1xlkA1 VAL 331 HG13 -0.46 -0.02 -0.14 -0.04 0.97 0.31 1xlkA1 VAL 331 HG23 0.24 -0.05 0.03 -0.04 0.95 1.13 1xlkA1 GLN 332 H 0.02 0.51 -0.13 -0.55 8.47 8.33 1xlkA1 GLN 332 HA 0.11 0.04 0.39 -0.75 4.36 4.14 1xlkA1 GLN 332 HB2 0.04 0.03 0.10 -0.04 2.15 2.27 1xlkA1 GLN 332 HB3 0.07 -0.06 -0.00 -0.04 2.02 1.99 1xlkA1 GLN 332 HG2 -0.00 0.23 -0.04 -0.04 2.40 2.54 1xlkA1 GLN 332 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.31 1xlkA1 GLN 332 HE21 0.05 -0.06 0.01 -0.04 6.97 6.93 1xlkA1 GLN 332 HE22 -0.06 0.42 0.12 -0.04 7.69 8.13 1xlkA1 GLU 333 H 0.06 0.51 -0.18 -0.55 8.60 8.45 1xlkA1 GLU 333 HA 0.07 0.02 0.44 -0.75 4.29 4.06 1xlkA1 GLU 333 HB2 0.05 0.27 0.26 -0.04 2.09 2.63 1xlkA1 GLU 333 HB3 0.05 0.05 0.16 -0.04 1.99 2.21 1xlkA1 GLU 333 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1xlkA1 GLU 333 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 1xlkA1 ALA 334 H 0.07 0.59 -0.05 -0.55 8.40 8.46 1xlkA1 ALA 334 HA 0.06 -0.03 0.45 -0.75 4.34 4.08 1xlkA1 ALA 334 HB3 0.09 0.02 0.13 -0.04 1.41 1.60 1xlkA1 MET 335 H 0.08 0.51 -0.25 -0.55 8.47 8.26 1xlkA1 MET 335 HA 0.02 -0.02 0.39 -0.75 4.52 4.16 1xlkA1 MET 335 HB2 0.06 0.19 0.09 -0.04 2.15 2.45 1xlkA1 MET 335 HB3 -0.34 -0.11 0.05 -0.04 2.03 1.59 1xlkA1 MET 335 HG2 -0.04 -0.11 0.00 -0.04 2.63 2.45 1xlkA1 MET 335 HG3 -0.01 0.41 0.07 -0.04 2.56 2.99 1xlkA1 MET 335 HE3 -0.33 -0.01 -0.03 -0.04 2.10 1.68 1xlkA1 LYS 336 H 0.18 0.44 -0.23 -0.55 8.42 8.26 1xlkA1 LYS 336 HA 0.38 -0.08 0.59 -0.75 4.32 4.45 1xlkA1 LYS 336 HB2 0.23 0.12 0.18 -0.04 1.87 2.36 1xlkA1 LYS 336 HB3 0.12 0.14 0.24 -0.04 1.79 2.25 1xlkA1 LYS 336 HG2 0.13 -0.06 0.01 -0.04 1.46 1.51 1xlkA1 LYS 336 HG3 0.09 -0.00 0.04 -0.04 1.46 1.55 1xlkA1 LYS 336 HD2 0.05 0.01 0.03 -0.04 1.69 1.73 1xlkA1 LYS 336 HD3 0.05 0.00 -0.07 -0.04 1.68 1.62 1xlkA1 LYS 336 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1xlkA1 LYS 336 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1xlkA1 THR 337 H 0.08 0.55 0.06 -0.55 8.28 8.42 1xlkA1 THR 337 HA 0.02 0.01 0.38 -0.75 4.39 4.05 1xlkA1 THR 337 HB 0.02 0.08 0.09 -0.04 4.32 4.47 1xlkA1 THR 337 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1xlkA1 SER 338 H 0.05 0.44 -0.14 -0.55 8.46 8.27 1xlkA1 SER 338 HA -0.07 0.23 0.66 -0.75 4.49 4.55 1xlkA1 SER 338 HB2 0.16 -0.07 0.06 -0.04 3.95 4.06 1xlkA1 SER 338 HB3 -0.03 -0.13 0.11 -0.04 3.93 3.84 1xlkA1 GLY 339 H 0.08 0.37 -0.50 -0.55 8.43 7.83 1xlkA1 GLY 339 HA2 0.11 -0.02 0.28 -0.51 4.01 3.87 1xlkA1 GLY 339 HA3 0.16 0.14 0.49 -0.51 4.01 4.29 1xlkA1 VAL 340 H 0.01 0.45 -0.03 -0.55 8.24 8.11 1xlkA1 VAL 340 HA -0.04 0.03 0.28 -0.75 4.13 3.65 1xlkA1 VAL 340 HB -0.49 0.05 0.11 -0.04 2.12 1.74 1xlkA1 VAL 340 HG13 -0.28 -0.00 -0.09 -0.04 0.97 0.56 1xlkA1 VAL 340 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1xlkA1 PHE 341 H -0.14 0.19 -0.10 -0.55 8.34 7.73 1xlkA1 PHE 341 HA 0.04 0.12 0.54 -0.75 4.62 4.56 1xlkA1 PHE 341 HB2 0.03 -0.02 0.08 -0.04 3.15 3.20 1xlkA1 PHE 341 HB3 0.03 0.03 0.03 -0.04 3.06 3.11 1xlkA1 PHE 341 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 1xlkA1 PHE 341 HE2 0.01 0.19 -0.03 -0.04 7.38 7.51 1xlkA1 PHE 341 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1xlkA1 GLU 342 H 0.15 0.04 -0.22 -0.55 8.60 8.02 1xlkA1 GLU 342 HA 0.10 -0.01 0.16 -0.75 4.29 3.78 1xlkA1 GLU 342 HB2 0.10 0.14 0.04 -0.04 2.09 2.32 1xlkA1 GLU 342 HB3 0.08 0.01 0.04 -0.04 1.99 2.07 1xlkA1 GLU 342 HG2 0.08 -0.04 0.05 -0.04 2.34 2.39 1xlkA1 GLU 342 HG3 0.09 -0.01 0.06 -0.04 2.34 2.45 1xlkA1 LEU 343 H 0.06 0.50 -0.34 -0.55 8.37 8.03 1xlkA1 LEU 343 HA 0.02 0.02 0.47 -0.75 4.35 4.11 1xlkA1 LEU 343 HB2 0.01 0.00 0.08 -0.04 1.64 1.70 1xlkA1 LEU 343 HB3 -0.01 0.14 0.10 -0.04 1.64 1.83 1xlkA1 LEU 343 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 1xlkA1 LEU 343 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1xlkA1 LEU 343 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1xlkA1 GLY 344 H 0.06 0.38 -0.20 -0.55 8.43 8.13 1xlkA1 GLY 344 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1xlkA1 GLY 344 HA3 0.07 0.02 0.29 -0.51 4.01 3.88 1xlkA1 GLU 345 H 0.05 0.38 -0.38 -0.55 8.60 8.10 1xlkA1 GLU 345 HA 0.03 -0.05 0.54 -0.75 4.29 4.06 1xlkA1 GLU 345 HB2 0.04 0.14 0.12 -0.04 2.09 2.34 1xlkA1 GLU 345 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 1xlkA1 GLU 345 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.27 1xlkA1 GLU 345 HG3 0.06 0.02 0.00 -0.04 2.34 2.39 1xlkA1 THR 346 H 0.02 0.05 0.17 -0.55 8.28 7.96 1xlkA1 THR 346 HA 0.01 0.03 0.39 -0.75 4.39 4.07 1xlkA1 THR 346 HB 0.01 -0.14 0.07 -0.04 4.32 4.22 1xlkA1 THR 346 HG23 0.02 0.00 0.08 -0.04 1.22 1.28 1xlkA1 THR 347 H 0.00 0.01 0.18 -0.55 8.28 7.92 1xlkA1 THR 347 HA 0.00 0.15 0.44 -0.75 4.39 4.23 1xlkA1 THR 347 HB -0.01 -0.09 0.14 -0.04 4.32 4.32 1xlkA1 THR 347 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 1xlkA1 LEU 348 H -0.00 -0.04 -0.02 -0.55 8.37 7.76 1xlkA1 LEU 348 HA -0.01 0.09 0.66 -0.75 4.35 4.34 1xlkA1 LEU 348 HB2 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1xlkA1 LEU 348 HB3 -0.00 0.11 0.04 -0.04 1.64 1.75 1xlkA1 LEU 348 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 1xlkA1 LEU 348 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.90 1xlkA1 LEU 348 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1xlkA1 ASN 349 H 0.00 0.06 0.10 -0.55 8.53 8.15 1xlkA1 ASN 349 HA 0.01 0.11 0.51 -0.75 4.76 4.63 1xlkA1 ASN 349 HB2 0.01 -0.03 0.02 -0.04 2.88 2.84 1xlkA1 ASN 349 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1xlkA1 ASN 349 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1xlkA1 ASN 349 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1xlkA1 ALA 350 H 0.01 0.12 0.08 -0.55 8.40 8.06 1xlkA1 ALA 350 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1xlkA1 ALA 350 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1xlkA1 GLY 351 H 0.00 0.10 0.15 -0.55 8.43 8.13 1xlkA1 GLY 351 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 1xlkA1 GLY 351 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 1xlkA1 GLU 352 H -0.00 0.35 -0.03 -0.55 8.60 8.38 1xlkA1 GLU 352 HA -0.00 0.09 0.70 -0.75 4.29 4.33 1xlkA1 GLU 352 HB2 0.00 0.02 -0.04 -0.04 2.09 2.04 1xlkA1 GLU 352 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 1xlkA1 GLU 352 HG2 -0.01 0.09 -0.20 -0.04 2.34 2.19 1xlkA1 GLU 352 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 1xlkA1 SER 353 H -0.01 0.05 0.06 -0.55 8.46 8.02 1xlkA1 SER 353 HA -0.01 0.34 0.92 -0.75 4.49 4.99 1xlkA1 SER 353 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 1xlkA1 SER 353 HB3 -0.01 0.12 -0.01 -0.04 3.93 3.99 1xlkA1 ALA 354 H -0.02 0.19 0.13 -0.55 8.40 8.16 1xlkA1 ALA 354 HA -0.03 0.15 0.37 -0.75 4.34 4.08 1xlkA1 ALA 354 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1xlkA1 ALA 355 H -0.02 0.12 0.00 -0.55 8.40 7.95 1xlkA1 ALA 355 HA -0.02 0.09 0.32 -0.75 4.34 3.97 1xlkA1 ALA 355 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1xlkA1 ASP 356 H -0.01 0.01 -0.27 -0.55 8.40 7.58 1xlkA1 ASP 356 HA -0.00 0.05 0.36 -0.75 4.63 4.28 1xlkA1 ASP 356 HB2 -0.01 0.12 0.07 -0.04 2.71 2.85 1xlkA1 ASP 356 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1xlkA1 LEU 357 H -0.02 0.49 -0.16 -0.55 8.37 8.14 1xlkA1 LEU 357 HA -0.01 0.02 0.58 -0.75 4.35 4.19 1xlkA1 LEU 357 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1xlkA1 LEU 357 HB3 -0.04 0.09 0.19 -0.04 1.64 1.85 1xlkA1 LEU 357 HG -0.06 0.01 -0.24 -0.04 1.64 1.31 1xlkA1 LEU 357 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1xlkA1 LEU 357 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1xlkA1 MET 358 H -0.04 0.44 0.01 -0.55 8.47 8.34 1xlkA1 MET 358 HA -0.11 0.05 0.25 -0.75 4.52 3.95 1xlkA1 MET 358 HB2 -0.04 0.04 0.04 -0.04 2.15 2.15 1xlkA1 MET 358 HB3 -0.09 -0.02 -0.00 -0.04 2.03 1.88 1xlkA1 MET 358 HG2 -0.14 0.01 -0.01 -0.04 2.63 2.45 1xlkA1 MET 358 HG3 -0.07 0.11 -0.02 -0.04 2.56 2.53 1xlkA1 MET 358 HE3 -0.08 0.01 -0.03 -0.04 2.10 1.96 1xlkA1 ASN 359 H -0.00 0.34 -0.22 -0.55 8.53 8.10 1xlkA1 ASN 359 HA 0.03 0.01 0.49 -0.75 4.76 4.53 1xlkA1 ASN 359 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 1xlkA1 ASN 359 HB3 0.01 0.14 0.09 -0.04 2.79 2.99 1xlkA1 ASN 359 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1xlkA1 ASN 359 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 1xlkA1 ASP 360 H 0.02 0.38 -0.23 -0.55 8.40 8.02 1xlkA1 ASP 360 HA 0.03 -0.01 0.51 -0.75 4.63 4.41 1xlkA1 ASP 360 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 1xlkA1 ASP 360 HB3 0.03 0.19 0.27 -0.04 2.70 3.14 1xlkA1 SER 361 H 0.05 0.21 0.26 -0.55 8.46 8.44 1xlkA1 SER 361 HA 0.09 0.04 0.29 -0.75 4.49 4.15 1xlkA1 SER 361 HB2 0.05 0.10 0.14 -0.04 3.95 4.19 1xlkA1 SER 361 HB3 0.04 -0.01 0.15 -0.04 3.93 4.07 1xlkA1 ALA 362 H 0.07 0.10 -0.18 -0.55 8.40 7.83 1xlkA1 ALA 362 HA 0.10 0.14 0.35 -0.75 4.34 4.18 1xlkA1 ALA 362 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1xlkA1 SER 363 H 0.09 0.16 -0.28 -0.55 8.46 7.88 1xlkA1 SER 363 HA 0.01 0.08 0.49 -0.75 4.49 4.32 1xlkA1 SER 363 HB2 0.05 0.26 0.11 -0.04 3.95 4.33 1xlkA1 SER 363 HB3 0.01 0.01 -0.08 -0.04 3.93 3.84 1xlkA1 PHE 364 H 0.19 0.08 -0.34 -0.55 8.34 7.71 1xlkA1 PHE 364 HA 0.03 0.20 0.81 -0.75 4.62 4.90 1xlkA1 PHE 364 HB2 -0.01 0.07 -0.13 -0.04 3.15 3.03 1xlkA1 PHE 364 HB3 0.01 -0.05 0.13 -0.04 3.06 3.12 1xlkA1 PHE 364 HD2 -0.00 0.04 0.05 -0.04 7.28 7.33 1xlkA1 PHE 364 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1xlkA1 PHE 364 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1xlkA1 ALA 365 H 0.20 0.17 0.13 -0.55 8.40 8.36 1xlkA1 ALA 365 HA -0.25 0.03 0.38 -0.75 4.34 3.75 1xlkA1 ALA 365 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 1xlkA1 GLY 366 H 0.05 0.87 -0.02 -0.55 8.43 8.79 1xlkA1 GLY 366 HA2 -0.02 0.16 0.83 -0.51 4.01 4.47 1xlkA1 GLY 366 HA3 0.02 -0.10 0.31 -0.51 4.01 3.73 1xlkA1 PHE 367 H 0.11 0.54 -0.40 -0.55 8.34 8.03 1xlkA1 PHE 367 HA -0.00 0.14 0.51 -0.75 4.62 4.52 1xlkA1 PHE 367 HB2 0.03 0.01 -0.40 -0.04 3.15 2.75 1xlkA1 PHE 367 HB3 -0.02 0.05 -0.02 -0.04 3.06 3.03 1xlkA1 PHE 367 HD2 0.02 0.07 -0.03 -0.04 7.28 7.30 1xlkA1 PHE 367 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1xlkA1 PHE 367 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 1xlkA1 ASP 368 H -0.63 0.20 0.14 -0.55 8.40 7.57 1xlkA1 ASP 368 HA -0.22 0.21 0.84 -0.75 4.63 4.71 1xlkA1 ASP 368 HB2 -0.17 0.13 0.06 -0.04 2.71 2.69 1xlkA1 ASP 368 HB3 -0.28 0.01 0.22 -0.04 2.70 2.60 1xlkA1 ALA 369 H -0.15 0.44 -0.01 -0.55 8.40 8.13 1xlkA1 ALA 369 HA 0.02 0.08 0.20 -0.75 4.34 3.88 1xlkA1 ALA 369 HB3 0.09 0.03 0.07 -0.04 1.41 1.55 1xlkA1 GLU 370 H -0.07 0.11 -0.08 -0.55 8.60 8.02 1xlkA1 GLU 370 HA -0.02 0.10 0.36 -0.75 4.29 3.98 1xlkA1 GLU 370 HB2 -0.05 0.02 -0.02 -0.04 2.09 2.01 1xlkA1 GLU 370 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 1xlkA1 GLU 370 HG2 -0.04 -0.06 0.08 -0.04 2.34 2.27 1xlkA1 GLU 370 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1xlkA1 ALA 371 H -0.13 0.10 -0.26 -0.55 8.40 7.56 1xlkA1 ALA 371 HA -0.07 0.06 0.35 -0.75 4.34 3.92 1xlkA1 ALA 371 HB3 -0.13 0.02 0.09 -0.04 1.41 1.35 1xlkA1 ALA 372 H -0.18 0.53 -0.07 -0.55 8.40 8.13 1xlkA1 ALA 372 HA -0.04 0.02 0.33 -0.75 4.34 3.90 1xlkA1 ALA 372 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 1xlkA1 ALA 373 H -0.01 0.38 -0.30 -0.55 8.40 7.93 1xlkA1 ALA 373 HA 0.07 0.02 0.34 -0.75 4.34 4.01 1xlkA1 ALA 373 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1xlkA1 GLU 374 H -0.04 0.38 -0.49 -0.55 8.60 7.91 1xlkA1 GLU 374 HA -0.03 0.03 0.55 -0.75 4.29 4.09 1xlkA1 GLU 374 HB2 -0.05 0.24 0.13 -0.04 2.09 2.36 1xlkA1 GLU 374 HB3 -0.05 -0.11 0.04 -0.04 1.99 1.83 1xlkA1 GLU 374 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.23 1xlkA1 GLU 374 HG3 -0.03 0.20 0.07 -0.04 2.34 2.54 1xlkA1 ARG 375 H -0.11 0.35 -0.13 -0.55 8.46 8.02 1xlkA1 ARG 375 HA -0.20 -0.05 0.38 -0.75 4.34 3.72 1xlkA1 ARG 375 HB2 -0.27 0.10 0.15 -0.04 1.90 1.84 1xlkA1 ARG 375 HB3 -0.61 -0.03 0.03 -0.04 1.80 1.15 1xlkA1 ARG 375 HG2 -0.86 -0.02 -0.39 -0.04 1.67 0.36 1xlkA1 ARG 375 HG3 -0.34 -0.03 0.01 -0.04 1.67 1.26 1xlkA1 ARG 375 HD2 -0.26 -0.03 0.00 -0.04 3.22 2.90 1xlkA1 ARG 375 HD3 -0.83 -0.02 -0.05 -0.04 3.22 2.27 1xlkA1 ASN 376 H -0.18 0.15 0.21 -0.55 8.53 8.17 1xlkA1 ASN 376 HA -0.08 0.09 0.68 -0.75 4.76 4.69 1xlkA1 ASN 376 HB2 -0.06 0.08 0.15 -0.04 2.88 3.00 1xlkA1 ASN 376 HB3 -0.09 0.03 0.21 -0.04 2.79 2.89 1xlkA1 ASN 376 HD21 -0.01 -0.08 0.01 -0.04 7.03 6.90 1xlkA1 ASN 376 HD22 -0.03 0.06 0.02 -0.04 7.74 7.76 1xlkA1 PHE 377 H -0.01 0.18 0.09 -0.55 8.34 8.05 1xlkA1 PHE 377 HA -0.34 0.25 0.32 -0.75 4.62 4.11 1xlkA1 PHE 377 HB2 -0.47 -0.10 0.11 -0.04 3.15 2.64 1xlkA1 PHE 377 HB3 -1.76 0.02 0.05 -0.04 3.06 1.33 1xlkA1 PHE 377 HD2 -0.20 0.09 0.03 -0.04 7.28 7.17 1xlkA1 PHE 377 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1xlkA1 PHE 377 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1xlkA1 ALA 378 H -0.04 0.03 -0.13 -0.55 8.40 7.72 1xlkA1 ALA 378 HA 0.02 -0.10 0.30 -0.75 4.34 3.81 1xlkA1 ALA 378 HB3 -0.01 0.07 -0.05 -0.04 1.41 1.38 1xlkA1 PHE 379 H 0.13 0.07 -0.05 -0.55 8.34 7.94 1xlkA1 PHE 379 HA 0.07 0.17 0.48 -0.75 4.62 4.58 1xlkA1 PHE 379 HB2 0.05 -0.06 0.08 -0.04 3.15 3.18 1xlkA1 PHE 379 HB3 0.02 0.01 0.04 -0.04 3.06 3.09 1xlkA1 PHE 379 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1xlkA1 PHE 379 HE2 -0.23 0.03 -0.01 -0.04 7.38 7.13 1xlkA1 PHE 379 HZ -0.31 0.07 0.01 -0.04 7.32 7.05 1xlkA1 ILE 380 H 0.15 0.04 -0.03 -0.55 8.25 7.87 1xlkA1 ILE 380 HA 0.10 0.10 0.37 -0.75 4.18 4.00 1xlkA1 ILE 380 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 1xlkA1 ILE 380 HG12 0.06 0.06 0.02 -0.04 1.49 1.60 1xlkA1 ILE 380 HG13 0.11 -0.09 0.03 -0.04 1.21 1.23 1xlkA1 ILE 380 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 1xlkA1 ILE 380 HD13 0.07 0.02 0.03 -0.04 0.88 0.96 1xlkA1 ARG 381 H 0.09 0.05 -0.25 -0.55 8.46 7.80 1xlkA1 ARG 381 HA 0.07 0.06 0.43 -0.75 4.34 4.15 1xlkA1 ARG 381 HB2 0.05 -0.04 0.07 -0.04 1.90 1.94 1xlkA1 ARG 381 HB3 0.07 0.15 0.04 -0.04 1.80 2.02 1xlkA1 ARG 381 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.66 1xlkA1 ARG 381 HG3 0.05 -0.01 0.02 -0.04 1.67 1.70 1xlkA1 ARG 381 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 1xlkA1 ARG 381 HD3 0.05 0.06 -0.03 -0.04 3.22 3.26 1xlkA1 LEU 382 H 0.15 0.39 -0.18 -0.55 8.37 8.18 1xlkA1 LEU 382 HA 0.19 0.03 0.44 -0.75 4.35 4.25 1xlkA1 LEU 382 HB2 0.17 0.10 0.11 -0.04 1.64 1.98 1xlkA1 LEU 382 HB3 0.23 0.05 0.18 -0.04 1.64 2.06 1xlkA1 LEU 382 HG 0.25 -0.04 -0.10 -0.04 1.64 1.72 1xlkA1 LEU 382 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.01 1xlkA1 LEU 382 HD23 0.21 0.02 -0.04 -0.04 0.89 1.04 1xlkA1 ASN 383 H 0.15 0.58 -0.14 -0.55 8.53 8.58 1xlkA1 ASN 383 HA 0.19 -0.00 0.37 -0.75 4.76 4.56 1xlkA1 ASN 383 HB2 0.09 0.06 0.11 -0.04 2.88 3.10 1xlkA1 ASN 383 HB3 0.08 0.08 0.11 -0.04 2.79 3.02 1xlkA1 ASN 383 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 1xlkA1 ASN 383 HD22 0.04 0.03 -0.07 -0.04 7.74 7.70 1xlkA1 GLN 384 H 0.09 0.59 -0.11 -0.55 8.47 8.51 1xlkA1 GLN 384 HA 0.03 -0.05 0.41 -0.75 4.36 4.01 1xlkA1 GLN 384 HB2 0.05 -0.00 0.09 -0.04 2.15 2.24 1xlkA1 GLN 384 HB3 0.06 0.09 0.17 -0.04 2.02 2.30 1xlkA1 GLN 384 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1xlkA1 GLN 384 HG3 0.03 0.01 -0.12 -0.04 2.39 2.27 1xlkA1 GLN 384 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xlkA1 GLN 384 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1xlkA1 LEU 385 H 0.13 0.55 -0.14 -0.55 8.37 8.36 1xlkA1 LEU 385 HA 0.13 -0.04 0.35 -0.75 4.35 4.04 1xlkA1 LEU 385 HB2 0.24 0.16 0.18 -0.04 1.64 2.18 1xlkA1 LEU 385 HB3 0.30 -0.03 0.01 -0.04 1.64 1.87 1xlkA1 LEU 385 HG 0.12 0.09 0.04 -0.04 1.64 1.85 1xlkA1 LEU 385 HD13 0.13 -0.03 -0.12 -0.04 0.93 0.87 1xlkA1 LEU 385 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.90 1xlkA1 ALA 386 H 0.19 0.52 -0.12 -0.55 8.40 8.44 1xlkA1 ALA 386 HA -0.51 0.03 0.37 -0.75 4.34 3.48 1xlkA1 ALA 386 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1xlkA1 ILE 387 H -0.04 0.62 -0.00 -0.55 8.25 8.28 1xlkA1 ILE 387 HA -0.27 -0.05 0.36 -0.75 4.18 3.47 1xlkA1 ILE 387 HB -0.04 0.09 0.13 -0.04 1.89 2.02 1xlkA1 ILE 387 HG12 0.01 0.31 0.06 -0.04 1.49 1.83 1xlkA1 ILE 387 HG13 -0.01 -0.06 0.00 -0.04 1.21 1.10 1xlkA1 ILE 387 HG23 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1xlkA1 ILE 387 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.78 1xlkA1 GLU 388 H -0.05 0.71 -0.11 -0.55 8.60 8.60 1xlkA1 GLU 388 HA -0.10 -0.04 0.43 -0.75 4.29 3.82 1xlkA1 GLU 388 HB2 -0.01 0.23 0.14 -0.04 2.09 2.41 1xlkA1 GLU 388 HB3 -0.09 -0.07 -0.07 -0.04 1.99 1.72 1xlkA1 GLU 388 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.19 1xlkA1 GLU 388 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.25 1xlkA1 HIS 389 H -0.02 0.59 -0.08 -0.55 8.41 8.36 1xlkA1 HIS 389 HA -0.04 -0.06 0.50 -0.75 4.63 4.28 1xlkA1 HIS 389 HB2 -0.13 0.10 0.20 -0.04 3.26 3.40 1xlkA1 HIS 389 HB3 -0.01 0.05 0.00 -0.04 3.20 3.21 1xlkA1 HIS 389 HD2 0.19 0.08 -0.01 -0.04 6.97 7.18 1xlkA1 HIS 389 HE1 0.08 0.08 -0.07 -0.04 7.75 7.80 1xlkA1 LEU 390 H -0.46 0.64 0.01 -0.55 8.37 8.02 1xlkA1 LEU 390 HA -0.49 0.02 0.38 -0.75 4.35 3.52 1xlkA1 LEU 390 HB2 -1.42 -0.04 0.07 -0.04 1.64 0.22 1xlkA1 LEU 390 HB3 -0.50 0.09 0.20 -0.04 1.64 1.40 1xlkA1 LEU 390 HG -0.28 0.05 -0.22 -0.04 1.64 1.15 1xlkA1 LEU 390 HD13 -0.33 -0.00 0.04 -0.04 0.93 0.59 1xlkA1 LEU 390 HD23 -0.31 -0.05 -0.06 -0.04 0.89 0.43 1xlkA1 LEU 391 H -0.19 0.47 -0.18 -0.55 8.37 7.93 1xlkA1 LEU 391 HA -0.11 0.04 0.49 -0.75 4.35 4.02 1xlkA1 LEU 391 HB2 -0.11 0.07 0.08 -0.04 1.64 1.64 1xlkA1 LEU 391 HB3 -0.08 -0.03 0.07 -0.04 1.64 1.55 1xlkA1 LEU 391 HG -0.12 0.14 -0.02 -0.04 1.64 1.60 1xlkA1 LEU 391 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 1xlkA1 LEU 391 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1xlkA1 GLY 392 H -0.12 0.37 -0.44 -0.55 8.43 7.70 1xlkA1 GLY 392 HA2 -0.07 0.06 0.36 -0.51 4.01 3.85 1xlkA1 GLY 392 HA3 -0.05 0.04 0.41 -0.51 4.01 3.89 1xlkA1 SER 393 H -0.13 0.49 0.06 -0.55 8.46 8.34 1xlkA1 SER 393 HA -0.06 0.19 0.69 -0.75 4.49 4.56 1xlkA1 SER 393 HB2 -0.05 -0.05 0.10 -0.04 3.95 3.91 1xlkA1 SER 393 HB3 -0.07 0.04 -0.08 -0.04 3.93 3.78 1xlkA1 ARG 394 H -0.19 0.13 -0.13 -0.55 8.46 7.72 1xlkA1 ARG 394 HA -0.11 0.18 0.50 -0.75 4.34 4.15 1xlkA1 ARG 394 HB2 -0.65 0.03 -0.18 -0.04 1.90 1.06 1xlkA1 ARG 394 HB3 -0.52 0.03 -0.01 -0.04 1.80 1.25 1xlkA1 ARG 394 HG2 -0.09 0.02 -0.04 -0.04 1.67 1.52 1xlkA1 ARG 394 HG3 -0.14 -0.01 -0.27 -0.04 1.67 1.21 1xlkA1 ARG 394 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.04 1xlkA1 ARG 394 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11