============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 32.381 10.822 24.593 -99.200 -91.000 TYR 9 0.840 34.276 8.905 30.894 -99.200 -91.000 PHE 22 1.000 16.886 4.173 45.389 -99.200 -91.000 PHE 24 1.000 18.254 2.083 38.737 -99.200 -91.000 TRP 25 1.040 23.601 6.230 33.911 -99.200 -91.000 TRP6 25 1.020 25.174 4.859 35.037 -99.200 -91.000 PHE 29 1.000 16.698 12.038 30.948 -99.200 -91.000 TYR 30 0.840 23.141 8.281 38.757 -99.200 -91.000 PHE 33 1.000 16.980 9.368 48.648 -99.200 -91.000 PHE 34 1.000 19.755 13.033 47.364 -99.200 -91.000 PHE 39 1.000 8.406 9.809 38.505 -99.200 -91.000 PHE 40 1.000 6.940 11.837 47.036 -99.200 -91.000 PHE 41 1.000 10.479 16.095 47.426 -99.200 -91.000 TRP 51 1.040 -7.730 18.037 43.581 -99.200 -91.000 TRP6 51 1.020 -7.758 18.787 45.829 -99.200 -91.000 TRP 59 1.040 -8.659 20.132 32.765 -99.200 -91.000 TRP6 59 1.020 -7.236 19.710 34.614 -99.200 -91.000 TYR 67 0.840 -3.663 34.063 42.212 -99.200 -91.000 TYR 73 0.840 -6.185 32.039 55.007 -99.200 -91.000 TRP 86 1.040 1.851 29.331 46.275 -99.200 -91.000 TRP6 86 1.020 3.243 29.901 48.101 -99.200 -91.000 PHE 97 1.000 12.611 24.204 41.909 -99.200 -91.000 TRP 100 1.040 18.023 19.069 38.274 -99.200 -91.000 TRP6 100 1.020 16.997 17.429 36.914 -99.200 -91.000 TYR 115 0.840 31.655 17.639 44.557 -99.200 -91.000 HIS 116 0.900 34.021 24.221 40.322 -99.200 -91.000 PHE 119 1.000 29.010 27.704 45.115 -99.200 -91.000 PHE 121 1.000 19.205 23.951 40.439 -99.200 -91.000 PHE 123 1.000 25.342 31.761 44.430 -99.200 -91.000 TYR 128 0.840 10.777 28.467 44.531 -99.200 -91.000 PHE 134 1.000 15.360 32.023 52.491 -99.200 -91.000 TRP 142 1.040 2.834 31.164 54.683 -99.200 -91.000 TRP6 142 1.020 5.115 30.562 54.542 -99.200 -91.000 TYR 144 0.840 3.204 40.961 52.472 -99.200 -91.000 PHE 146 1.000 6.953 33.231 42.206 -99.200 -91.000 TYR 148 0.840 4.255 28.441 42.944 -99.200 -91.000 TRP 151 1.040 0.206 34.742 30.005 -99.200 -91.000 TRP6 151 1.020 1.673 36.226 28.880 -99.200 -91.000 HIS 153 0.900 5.611 34.195 36.139 -99.200 -91.000 TRP 156 1.040 4.007 38.653 43.446 -99.200 -91.000 TRP6 156 1.020 6.367 38.756 43.296 -99.200 -91.000 TYR 162 0.840 4.552 50.075 37.525 -99.200 -91.000 TYR 164 0.840 7.742 48.216 47.453 -99.200 -91.000 PHE 167 1.000 11.528 46.593 42.935 -99.200 -91.000 HIS 168 0.900 13.319 50.824 35.247 -99.200 -91.000 TYR 169 0.840 14.352 56.258 40.054 -99.200 -91.000 HIS 173 0.900 15.259 45.771 39.545 -99.200 -91.000 PHE 179 1.000 27.469 41.961 39.110 -99.200 -91.000 PHE 180 1.000 19.894 38.617 35.825 -99.200 -91.000 PHE 181 1.000 20.702 45.234 30.728 -99.200 -91.000 HIS 190 0.900 34.026 31.475 26.347 -99.200 -91.000 HIS 211 0.900 46.501 32.650 16.042 -99.200 -91.000 PHE 215 1.000 38.753 39.833 18.164 -99.200 -91.000 PHE 216 1.000 37.623 40.469 23.951 -99.200 -91.000 TYR 222 0.840 42.627 41.889 31.058 -99.200 -91.000 HIS 230 0.900 35.598 28.850 30.007 -99.200 -91.000 PHE 242 1.000 24.741 38.663 47.075 -99.200 -91.000 PHE 243 1.000 25.120 42.741 44.204 -99.200 -91.000 TRP 255 1.040 12.521 51.690 50.059 -99.200 -91.000 TRP6 255 1.020 13.443 53.724 50.834 -99.200 -91.000 PHE 256 1.000 9.167 49.135 55.798 -99.200 -91.000 TRP 259 1.040 12.973 50.245 46.048 -99.200 -91.000 TRP6 259 1.020 14.733 50.251 47.629 -99.200 -91.000 TRP 262 1.040 18.317 54.124 49.581 -99.200 -91.000 TRP6 262 1.020 20.157 54.110 48.096 -99.200 -91.000 TRP 263 1.040 18.403 56.170 44.092 -99.200 -91.000 TRP6 263 1.020 20.610 55.532 43.542 -99.200 -91.000 TRP 265 1.040 21.827 57.614 49.859 -99.200 -91.000 TRP6 265 1.020 24.172 57.910 49.940 -99.200 -91.000 TRP 266 1.040 24.726 61.689 45.475 -99.200 -91.000 TRP6 266 1.020 26.952 60.919 45.693 -99.200 -91.000 TRP 271 1.040 29.533 67.061 50.660 -99.200 -91.000 TRP6 271 1.020 29.422 65.239 52.165 -99.200 -91.000 TRP 272 1.040 26.104 67.120 47.818 -99.200 -91.000 TRP6 272 1.020 27.888 65.921 46.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ds8R1 ALA 1 HA -0.04 -0.08 0.19 -0.75 4.34 3.66 1ds8R1 ALA 1 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1ds8R1 LEU 2 H -0.08 0.12 0.09 -0.55 8.37 7.96 1ds8R1 LEU 2 HA -0.15 0.23 0.93 -0.75 4.35 4.60 1ds8R1 LEU 2 HB2 -0.11 -0.03 0.03 -0.04 1.64 1.49 1ds8R1 LEU 2 HB3 -0.16 -0.06 0.07 -0.04 1.64 1.44 1ds8R1 LEU 2 HG -0.24 0.06 -0.07 -0.04 1.64 1.34 1ds8R1 LEU 2 HD13 -0.12 0.05 -0.39 -0.04 0.93 0.42 1ds8R1 LEU 2 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.62 1ds8R1 LEU 3 H -0.25 0.14 0.18 -0.55 8.37 7.90 1ds8R1 LEU 3 HA -0.24 0.14 0.50 -0.75 4.35 3.99 1ds8R1 LEU 3 HB2 -0.78 -0.08 0.11 -0.04 1.64 0.84 1ds8R1 LEU 3 HB3 -0.84 0.02 0.10 -0.04 1.64 0.88 1ds8R1 LEU 3 HG -0.24 0.04 0.08 -0.04 1.64 1.48 1ds8R1 LEU 3 HD13 -0.25 0.02 0.01 -0.04 0.93 0.67 1ds8R1 LEU 3 HD23 -0.16 0.02 0.00 -0.04 0.89 0.71 1ds8R1 SER 4 H -0.21 0.18 0.16 -0.55 8.46 8.05 1ds8R1 SER 4 HA -0.08 0.13 0.32 -0.75 4.49 4.10 1ds8R1 SER 4 HB2 0.02 0.04 0.18 -0.04 3.95 4.14 1ds8R1 SER 4 HB3 -0.03 0.04 0.15 -0.04 3.93 4.05 1ds8R1 PHE 5 H -0.55 -0.02 -0.80 -0.55 8.34 6.41 1ds8R1 PHE 5 HA 0.02 0.20 0.74 -0.75 4.62 4.82 1ds8R1 PHE 5 HB2 0.08 0.04 0.12 -0.04 3.15 3.35 1ds8R1 PHE 5 HB3 0.03 0.05 -0.13 -0.04 3.06 2.96 1ds8R1 PHE 5 HD2 0.08 0.03 -0.25 -0.04 7.28 7.10 1ds8R1 PHE 5 HE2 -0.05 0.03 -0.06 -0.04 7.38 7.26 1ds8R1 PHE 5 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 1ds8R1 GLU 6 H -0.18 0.53 0.05 -0.55 8.60 8.45 1ds8R1 GLU 6 HA 0.28 0.17 0.54 -0.75 4.29 4.53 1ds8R1 GLU 6 HB2 -0.27 -0.13 0.17 -0.04 2.09 1.82 1ds8R1 GLU 6 HB3 -0.17 0.07 0.16 -0.04 1.99 2.01 1ds8R1 GLU 6 HG2 -0.18 0.03 -0.17 -0.04 2.34 1.98 1ds8R1 GLU 6 HG3 -0.09 0.04 0.05 -0.04 2.34 2.30 1ds8R1 ARG 7 H -0.04 0.14 -0.06 -0.55 8.46 7.94 1ds8R1 ARG 7 HA -0.10 0.08 0.33 -0.75 4.34 3.89 1ds8R1 ARG 7 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 1ds8R1 ARG 7 HB3 -0.04 0.05 -0.05 -0.04 1.80 1.72 1ds8R1 ARG 7 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 1ds8R1 ARG 7 HG3 -0.05 0.00 0.00 -0.04 1.67 1.58 1ds8R1 ARG 7 HD2 -0.05 0.05 -0.11 -0.04 3.22 3.08 1ds8R1 ARG 7 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.12 1ds8R1 LYS 8 H -0.06 0.09 -0.25 -0.55 8.42 7.65 1ds8R1 LYS 8 HA -0.10 0.05 0.27 -0.75 4.32 3.80 1ds8R1 LYS 8 HB2 -0.24 0.02 0.07 -0.04 1.87 1.69 1ds8R1 LYS 8 HB3 -0.13 -0.06 0.06 -0.04 1.79 1.61 1ds8R1 LYS 8 HG2 -0.20 0.03 -0.07 -0.04 1.46 1.17 1ds8R1 LYS 8 HG3 -1.04 0.08 -0.22 -0.04 1.46 0.24 1ds8R1 LYS 8 HD2 -0.33 -0.00 -0.03 -0.04 1.69 1.29 1ds8R1 LYS 8 HD3 -0.15 -0.05 -0.00 -0.04 1.68 1.43 1ds8R1 LYS 8 HE2 -0.56 0.02 -0.02 -0.04 2.99 2.39 1ds8R1 LYS 8 HE3 -0.11 -0.05 -0.00 -0.04 2.99 2.79 1ds8R1 TYR 9 H 0.05 0.49 -0.50 -0.55 8.29 7.79 1ds8R1 TYR 9 HA 0.02 0.16 0.79 -0.75 4.56 4.78 1ds8R1 TYR 9 HB2 -0.02 0.09 0.12 -0.04 3.06 3.21 1ds8R1 TYR 9 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 1ds8R1 TYR 9 HD2 0.06 0.05 0.09 -0.04 7.15 7.31 1ds8R1 TYR 9 HE2 0.09 0.03 0.01 -0.04 6.85 6.94 1ds8R1 ARG 10 H -0.05 0.30 0.00 -0.55 8.46 8.16 1ds8R1 ARG 10 HA -0.16 0.03 0.41 -0.75 4.34 3.87 1ds8R1 ARG 10 HB2 -0.26 0.04 0.21 -0.04 1.90 1.86 1ds8R1 ARG 10 HB3 -0.88 -0.05 0.10 -0.04 1.80 0.93 1ds8R1 ARG 10 HG2 -0.30 0.07 -0.04 -0.04 1.67 1.36 1ds8R1 ARG 10 HG3 -0.40 -0.11 -0.06 -0.04 1.67 1.06 1ds8R1 ARG 10 HD2 -1.70 0.04 -0.05 -0.04 3.22 1.47 1ds8R1 ARG 10 HD3 -0.73 -0.05 -0.06 -0.04 3.22 2.34 1ds8R1 VAL 11 H 0.21 0.76 0.32 -0.55 8.24 8.98 1ds8R1 VAL 11 HA 0.13 0.08 0.74 -0.75 4.13 4.33 1ds8R1 VAL 11 HB 0.11 0.16 0.08 -0.04 2.12 2.43 1ds8R1 VAL 11 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.92 1ds8R1 VAL 11 HG23 0.04 -0.03 -0.09 -0.04 0.95 0.83 1ds8R1 PRO 12 HA 0.16 0.07 0.63 -0.51 4.44 4.80 1ds8R1 PRO 12 HB2 0.08 -0.07 0.04 -0.04 2.28 2.30 1ds8R1 PRO 12 HB3 0.12 0.04 0.13 -0.04 2.02 2.27 1ds8R1 PRO 12 HG2 0.07 0.01 0.09 -0.04 2.03 2.17 1ds8R1 PRO 12 HG3 0.07 0.00 0.09 -0.04 2.03 2.15 1ds8R1 PRO 12 HD2 0.09 0.09 0.25 -0.04 3.68 4.07 1ds8R1 PRO 12 HD3 0.12 0.15 0.18 -0.04 3.65 4.06 1ds8R1 GLY 13 H 0.08 0.01 0.14 -0.55 8.43 8.12 1ds8R1 GLY 13 HA2 0.05 -0.13 0.38 -0.51 4.01 3.80 1ds8R1 GLY 13 HA3 0.06 0.26 0.79 -0.51 4.01 4.61 1ds8R1 GLY 14 H 0.05 0.12 0.13 -0.55 8.43 8.18 1ds8R1 GLY 14 HA2 0.05 0.04 0.26 -0.51 4.01 3.86 1ds8R1 GLY 14 HA3 0.02 0.29 0.82 -0.51 4.01 4.64 1ds8R1 THR 15 H 0.07 0.01 -0.08 -0.55 8.28 7.72 1ds8R1 THR 15 HA 0.14 0.07 0.48 -0.75 4.39 4.32 1ds8R1 THR 15 HB 0.12 -0.14 0.16 -0.04 4.32 4.42 1ds8R1 THR 15 HG23 0.13 0.01 0.00 -0.04 1.22 1.32 1ds8R1 LEU 16 H 0.19 0.01 0.26 -0.55 8.37 8.28 1ds8R1 LEU 16 HA 0.08 0.25 0.84 -0.75 4.35 4.77 1ds8R1 LEU 16 HB2 0.39 -0.07 0.10 -0.04 1.64 2.02 1ds8R1 LEU 16 HB3 0.17 0.02 0.10 -0.04 1.64 1.89 1ds8R1 LEU 16 HG 0.13 0.06 -0.07 -0.04 1.64 1.72 1ds8R1 LEU 16 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 1ds8R1 LEU 16 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 1ds8R1 VAL 17 H 0.07 0.04 0.16 -0.55 8.24 7.97 1ds8R1 VAL 17 HA -0.09 0.21 0.81 -0.75 4.13 4.30 1ds8R1 VAL 17 HB -0.45 -0.12 0.04 -0.04 2.12 1.55 1ds8R1 VAL 17 HG13 -0.89 0.02 -0.06 -0.04 0.97 -0.00 1ds8R1 VAL 17 HG23 -0.16 0.02 -0.22 -0.04 0.95 0.56 1ds8R1 GLY 18 H -0.09 0.24 0.13 -0.55 8.43 8.15 1ds8R1 GLY 18 HA2 -0.03 0.10 0.33 -0.51 4.01 3.90 1ds8R1 GLY 18 HA3 0.11 0.05 0.43 -0.51 4.01 4.10 1ds8R1 GLY 19 H 0.00 0.09 -0.34 -0.55 8.43 7.63 1ds8R1 GLY 19 HA2 0.01 0.10 0.25 -0.51 4.01 3.86 1ds8R1 GLY 19 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 1ds8R1 ASN 20 H -0.01 0.16 0.26 -0.55 8.53 8.40 1ds8R1 ASN 20 HA 0.04 0.13 0.81 -0.75 4.76 4.98 1ds8R1 ASN 20 HB2 0.04 0.10 0.18 -0.04 2.88 3.16 1ds8R1 ASN 20 HB3 0.03 -0.01 0.08 -0.04 2.79 2.85 1ds8R1 ASN 20 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 1ds8R1 ASN 20 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 1ds8R1 LEU 21 H -0.10 0.64 0.08 -0.55 8.37 8.44 1ds8R1 LEU 21 HA -0.19 0.08 0.38 -0.75 4.35 3.86 1ds8R1 LEU 21 HB2 -0.53 -0.08 0.18 -0.04 1.64 1.18 1ds8R1 LEU 21 HB3 -0.93 0.00 0.02 -0.04 1.64 0.69 1ds8R1 LEU 21 HG -0.15 0.09 0.17 -0.04 1.64 1.71 1ds8R1 LEU 21 HD13 -0.17 -0.03 0.05 -0.04 0.93 0.74 1ds8R1 LEU 21 HD23 -0.16 0.00 0.04 -0.04 0.89 0.72 1ds8R1 PHE 22 H -0.06 0.10 -0.18 -0.55 8.34 7.64 1ds8R1 PHE 22 HA 0.07 0.30 0.76 -0.75 4.62 4.99 1ds8R1 PHE 22 HB2 -0.17 -0.17 -0.08 -0.04 3.15 2.68 1ds8R1 PHE 22 HB3 -0.38 0.03 -0.04 -0.04 3.06 2.63 1ds8R1 PHE 22 HD2 0.01 0.04 -0.06 -0.04 7.28 7.23 1ds8R1 PHE 22 HE2 0.03 0.01 -0.06 -0.04 7.38 7.33 1ds8R1 PHE 22 HZ 0.04 0.03 -0.04 -0.04 7.32 7.31 1ds8R1 ASP 23 H 0.04 0.22 -0.55 -0.55 8.40 7.57 1ds8R1 ASP 23 HA -0.07 -0.01 0.44 -0.75 4.63 4.24 1ds8R1 ASP 23 HB2 0.06 -0.03 0.20 -0.04 2.71 2.90 1ds8R1 ASP 23 HB3 0.09 0.12 0.28 -0.04 2.70 3.15 1ds8R1 PHE 24 H -0.80 0.44 0.42 -0.55 8.34 7.85 1ds8R1 PHE 24 HA -0.05 0.13 0.52 -0.75 4.62 4.46 1ds8R1 PHE 24 HB2 0.14 0.00 0.12 -0.04 3.15 3.37 1ds8R1 PHE 24 HB3 0.05 0.13 -0.17 -0.04 3.06 3.03 1ds8R1 PHE 24 HD2 -0.01 0.17 -0.42 -0.04 7.28 6.99 1ds8R1 PHE 24 HE2 -0.03 0.08 0.01 -0.04 7.38 7.40 1ds8R1 PHE 24 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.22 1ds8R1 TRP 25 H 0.76 0.15 0.15 -0.55 7.97 8.48 1ds8R1 TRP 25 HA 0.09 0.15 0.99 -0.75 4.62 5.09 1ds8R1 TRP 25 HB2 0.15 -0.06 0.01 -0.04 3.23 3.29 1ds8R1 TRP 25 HB3 0.14 0.24 -0.11 -0.04 3.23 3.45 1ds8R1 TRP 25 HD1 0.15 0.18 -0.55 -0.04 7.22 6.96 1ds8R1 TRP 25 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 1ds8R1 TRP 25 HE3 0.19 -0.06 0.02 -0.04 7.59 7.70 1ds8R1 TRP 25 HZ2 -0.03 0.05 -0.07 -0.04 7.44 7.36 1ds8R1 TRP 25 HZ3 0.14 0.07 -0.15 -0.04 7.13 7.15 1ds8R1 TRP 25 HH2 0.07 0.22 -0.17 -0.04 7.19 7.27 1ds8R1 VAL 26 H 0.39 0.82 -0.03 -0.55 8.24 8.87 1ds8R1 VAL 26 HA 0.23 0.07 0.66 -0.75 4.13 4.34 1ds8R1 VAL 26 HB 0.18 -0.01 0.08 -0.04 2.12 2.33 1ds8R1 VAL 26 HG13 0.12 -0.02 -0.07 -0.04 0.97 0.96 1ds8R1 VAL 26 HG23 0.19 -0.01 -0.24 -0.04 0.95 0.84 1ds8R1 GLY 27 H 0.19 0.13 0.03 -0.55 8.43 8.22 1ds8R1 GLY 27 HA2 0.12 0.11 0.34 -0.51 4.01 4.07 1ds8R1 GLY 27 HA3 0.20 0.05 0.59 -0.51 4.01 4.33 1ds8R1 PRO 28 HA 0.02 0.15 0.54 -0.51 4.44 4.63 1ds8R1 PRO 28 HB2 -0.21 -0.03 0.03 -0.04 2.28 2.03 1ds8R1 PRO 28 HB3 -0.09 0.04 0.10 -0.04 2.02 2.03 1ds8R1 PRO 28 HG2 -0.67 -0.00 0.12 -0.04 2.03 1.43 1ds8R1 PRO 28 HG3 -0.17 0.00 0.09 -0.04 2.03 1.92 1ds8R1 PRO 28 HD2 0.29 0.14 0.34 -0.04 3.68 4.41 1ds8R1 PRO 28 HD3 0.08 0.10 0.22 -0.04 3.65 4.01 1ds8R1 PHE 29 H 0.37 0.22 -0.02 -0.55 8.34 8.36 1ds8R1 PHE 29 HA 0.18 0.01 0.45 -0.75 4.62 4.50 1ds8R1 PHE 29 HB2 0.11 0.05 0.07 -0.04 3.15 3.33 1ds8R1 PHE 29 HB3 0.07 0.09 0.03 -0.04 3.06 3.22 1ds8R1 PHE 29 HD2 0.12 0.09 0.11 -0.04 7.28 7.56 1ds8R1 PHE 29 HE2 0.14 -0.01 0.03 -0.04 7.38 7.49 1ds8R1 PHE 29 HZ 0.09 -0.02 0.01 -0.04 7.32 7.37 1ds8R1 TYR 30 H 0.28 0.09 0.21 -0.55 8.29 8.32 1ds8R1 TYR 30 HA -0.57 0.12 0.65 -0.75 4.56 4.01 1ds8R1 TYR 30 HB2 -0.12 0.06 0.02 -0.04 3.06 2.99 1ds8R1 TYR 30 HB3 -0.10 -0.04 0.07 -0.04 2.98 2.87 1ds8R1 TYR 30 HD2 -1.20 0.02 -0.19 -0.04 7.15 5.75 1ds8R1 TYR 30 HE2 -0.45 -0.06 -0.15 -0.04 6.85 6.16 1ds8R1 VAL 31 H -1.48 0.45 0.25 -0.55 8.24 6.91 1ds8R1 VAL 31 HA -0.44 0.17 0.99 -0.75 4.13 4.10 1ds8R1 VAL 31 HB -1.14 0.06 0.33 -0.04 2.12 1.34 1ds8R1 VAL 31 HG13 -0.39 0.02 -0.06 -0.04 0.97 0.50 1ds8R1 VAL 31 HG23 -0.29 0.02 -0.18 -0.04 0.95 0.46 1ds8R1 GLY 32 H -0.89 0.54 0.28 -0.55 8.43 7.82 1ds8R1 GLY 32 HA2 -0.19 0.02 0.24 -0.51 4.01 3.56 1ds8R1 GLY 32 HA3 -0.23 0.12 0.51 -0.51 4.01 3.90 1ds8R1 PHE 33 H 0.06 0.20 0.16 -0.55 8.34 8.22 1ds8R1 PHE 33 HA -1.12 0.10 0.38 -0.75 4.62 3.22 1ds8R1 PHE 33 HB2 -0.19 0.07 0.03 -0.04 3.15 3.02 1ds8R1 PHE 33 HB3 -0.52 -0.05 0.14 -0.04 3.06 2.58 1ds8R1 PHE 33 HD2 -1.40 -0.00 -0.08 -0.04 7.28 5.76 1ds8R1 PHE 33 HE2 -0.30 0.05 -0.05 -0.04 7.38 7.03 1ds8R1 PHE 33 HZ -0.15 0.05 -0.04 -0.04 7.32 7.15 1ds8R1 PHE 34 H -0.09 0.12 -0.18 -0.55 8.34 7.63 1ds8R1 PHE 34 HA -0.38 0.06 0.57 -0.75 4.62 4.11 1ds8R1 PHE 34 HB2 -0.02 0.03 -0.01 -0.04 3.15 3.11 1ds8R1 PHE 34 HB3 -0.00 0.24 0.14 -0.04 3.06 3.39 1ds8R1 PHE 34 HD2 0.08 0.01 -0.02 -0.04 7.28 7.31 1ds8R1 PHE 34 HE2 0.23 0.01 -0.04 -0.04 7.38 7.54 1ds8R1 PHE 34 HZ 0.18 0.05 -0.05 -0.04 7.32 7.46 1ds8R1 GLY 35 H -0.23 0.34 -0.56 -0.55 8.43 7.44 1ds8R1 GLY 35 HA2 -0.06 0.08 0.52 -0.51 4.01 4.04 1ds8R1 GLY 35 HA3 -0.22 0.20 0.27 -0.51 4.01 3.75 1ds8R1 VAL 36 H -0.42 0.34 -0.15 -0.55 8.24 7.45 1ds8R1 VAL 36 HA -0.13 0.10 0.45 -0.75 4.13 3.80 1ds8R1 VAL 36 HB -0.26 -0.01 0.03 -0.04 2.12 1.84 1ds8R1 VAL 36 HG13 -0.36 0.04 -0.02 -0.04 0.97 0.59 1ds8R1 VAL 36 HG23 -0.72 0.06 -0.04 -0.04 0.95 0.21 1ds8R1 ALA 37 H -0.49 0.41 -0.14 -0.55 8.40 7.63 1ds8R1 ALA 37 HA -0.28 0.03 0.39 -0.75 4.34 3.72 1ds8R1 ALA 37 HB3 -0.29 0.02 0.08 -0.04 1.41 1.18 1ds8R1 THR 38 H 0.07 0.45 -0.44 -0.55 8.28 7.81 1ds8R1 THR 38 HA 0.31 0.00 0.43 -0.75 4.39 4.38 1ds8R1 THR 38 HB 0.24 0.17 0.15 -0.04 4.32 4.84 1ds8R1 THR 38 HG23 0.43 -0.01 -0.05 -0.04 1.22 1.54 1ds8R1 PHE 39 H 0.20 0.45 -0.19 -0.55 8.34 8.24 1ds8R1 PHE 39 HA 0.00 0.00 0.37 -0.75 4.62 4.24 1ds8R1 PHE 39 HB2 -0.03 0.08 0.13 -0.04 3.15 3.29 1ds8R1 PHE 39 HB3 -0.04 0.08 0.16 -0.04 3.06 3.21 1ds8R1 PHE 39 HD2 -0.02 0.03 -0.22 -0.04 7.28 7.03 1ds8R1 PHE 39 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.27 1ds8R1 PHE 39 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 1ds8R1 PHE 40 H 0.22 0.61 -0.25 -0.55 8.34 8.36 1ds8R1 PHE 40 HA 0.02 -0.01 0.40 -0.75 4.62 4.28 1ds8R1 PHE 40 HB2 -0.17 0.01 0.10 -0.04 3.15 3.05 1ds8R1 PHE 40 HB3 -0.41 0.13 0.21 -0.04 3.06 2.95 1ds8R1 PHE 40 HD2 -0.67 0.02 -0.00 -0.04 7.28 6.58 1ds8R1 PHE 40 HE2 -0.23 -0.00 -0.04 -0.04 7.38 7.08 1ds8R1 PHE 40 HZ -0.12 -0.00 -0.04 -0.04 7.32 7.12 1ds8R1 PHE 41 H -0.08 0.61 0.00 -0.55 8.34 8.32 1ds8R1 PHE 41 HA -0.42 -0.05 0.39 -0.75 4.62 3.78 1ds8R1 PHE 41 HB2 -0.07 0.08 0.15 -0.04 3.15 3.26 1ds8R1 PHE 41 HB3 -0.18 0.19 0.09 -0.04 3.06 3.12 1ds8R1 PHE 41 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.09 1ds8R1 PHE 41 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 1ds8R1 PHE 41 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 1ds8R1 ALA 42 H -0.02 0.79 -0.09 -0.55 8.40 8.53 1ds8R1 ALA 42 HA -0.17 -0.01 0.38 -0.75 4.34 3.78 1ds8R1 ALA 42 HB3 -0.17 0.00 0.07 -0.04 1.41 1.27 1ds8R1 ALA 43 H -0.34 0.66 -0.14 -0.55 8.40 8.04 1ds8R1 ALA 43 HA -0.29 -0.01 0.45 -0.75 4.34 3.74 1ds8R1 ALA 43 HB3 -0.38 0.01 0.15 -0.04 1.41 1.15 1ds8R1 LEU 44 H -0.39 0.72 0.08 -0.55 8.37 8.24 1ds8R1 LEU 44 HA -0.21 -0.02 0.38 -0.75 4.35 3.75 1ds8R1 LEU 44 HB2 -0.64 0.02 0.11 -0.04 1.64 1.08 1ds8R1 LEU 44 HB3 -0.47 0.08 0.13 -0.04 1.64 1.34 1ds8R1 LEU 44 HG -0.19 -0.02 -0.24 -0.04 1.64 1.15 1ds8R1 LEU 44 HD13 -0.16 -0.02 0.03 -0.04 0.93 0.74 1ds8R1 LEU 44 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.54 1ds8R1 GLY 45 H -0.21 0.75 -0.14 -0.55 8.43 8.28 1ds8R1 GLY 45 HA2 -0.14 -0.05 0.41 -0.51 4.01 3.72 1ds8R1 GLY 45 HA3 -0.18 0.11 0.29 -0.51 4.01 3.72 1ds8R1 ILE 46 H -0.16 0.68 -0.10 -0.55 8.25 8.12 1ds8R1 ILE 46 HA -0.08 -0.00 0.47 -0.75 4.18 3.82 1ds8R1 ILE 46 HB -0.14 0.13 0.24 -0.04 1.89 2.09 1ds8R1 ILE 46 HG12 -0.12 -0.09 0.06 -0.04 1.49 1.30 1ds8R1 ILE 46 HG13 -0.16 0.22 0.16 -0.04 1.21 1.40 1ds8R1 ILE 46 HG23 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1ds8R1 ILE 46 HD13 -0.15 -0.04 -0.05 -0.04 0.88 0.60 1ds8R1 ILE 47 H -0.10 0.72 -0.12 -0.55 8.25 8.20 1ds8R1 ILE 47 HA 0.02 -0.01 0.47 -0.75 4.18 3.90 1ds8R1 ILE 47 HB -0.09 0.17 0.22 -0.04 1.89 2.15 1ds8R1 ILE 47 HG12 -0.04 -0.07 0.03 -0.04 1.49 1.37 1ds8R1 ILE 47 HG13 -0.09 0.15 0.07 -0.04 1.21 1.30 1ds8R1 ILE 47 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.69 1ds8R1 ILE 47 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.61 1ds8R1 LEU 48 H -0.04 0.73 0.01 -0.55 8.37 8.53 1ds8R1 LEU 48 HA 0.14 -0.02 0.47 -0.75 4.35 4.19 1ds8R1 LEU 48 HB2 -0.02 0.12 0.14 -0.04 1.64 1.84 1ds8R1 LEU 48 HB3 0.07 -0.04 0.12 -0.04 1.64 1.75 1ds8R1 LEU 48 HG -0.08 0.24 0.04 -0.04 1.64 1.80 1ds8R1 LEU 48 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1ds8R1 LEU 48 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1ds8R1 ILE 49 H 0.04 0.35 -0.58 -0.55 8.25 7.51 1ds8R1 ILE 49 HA 0.10 0.05 0.57 -0.75 4.18 4.14 1ds8R1 ILE 49 HB 0.03 0.23 0.24 -0.04 1.89 2.35 1ds8R1 ILE 49 HG12 0.04 -0.07 0.02 -0.04 1.49 1.44 1ds8R1 ILE 49 HG13 -0.03 0.28 0.09 -0.04 1.21 1.51 1ds8R1 ILE 49 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 1ds8R1 ILE 49 HD13 -0.09 -0.03 -0.05 -0.04 0.88 0.67 1ds8R1 ALA 50 H 0.14 0.56 0.08 -0.55 8.40 8.64 1ds8R1 ALA 50 HA 0.47 0.04 0.46 -0.75 4.34 4.55 1ds8R1 ALA 50 HB3 0.25 0.03 0.15 -0.04 1.41 1.80 1ds8R1 TRP 51 H 0.35 0.48 -0.29 -0.55 7.97 7.95 1ds8R1 TRP 51 HA 0.08 0.05 0.51 -0.75 4.62 4.50 1ds8R1 TRP 51 HB2 0.04 0.11 0.11 -0.04 3.23 3.45 1ds8R1 TRP 51 HB3 0.02 0.09 0.06 -0.04 3.23 3.36 1ds8R1 TRP 51 HD1 0.05 0.01 0.05 -0.04 7.22 7.30 1ds8R1 TRP 51 HE1 0.02 0.01 0.01 -0.04 10.20 10.19 1ds8R1 TRP 51 HE3 -0.00 0.07 -0.04 -0.04 7.59 7.58 1ds8R1 TRP 51 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1ds8R1 TRP 51 HZ3 -0.01 -0.07 -0.02 -0.04 7.13 7.00 1ds8R1 TRP 51 HH2 -0.00 -0.03 0.00 -0.04 7.19 7.12 1ds8R1 SER 52 H 0.16 0.37 -0.31 -0.55 8.46 8.14 1ds8R1 SER 52 HA -0.19 -0.01 0.48 -0.75 4.49 4.02 1ds8R1 SER 52 HB2 0.08 0.11 0.17 -0.04 3.95 4.26 1ds8R1 SER 52 HB3 0.06 0.12 0.11 -0.04 3.93 4.18 1ds8R1 ALA 53 H 0.02 0.42 -0.35 -0.55 8.40 7.93 1ds8R1 ALA 53 HA -0.12 -0.02 0.42 -0.75 4.34 3.87 1ds8R1 ALA 53 HB3 -0.08 0.14 0.16 -0.04 1.41 1.59 1ds8R1 VAL 54 H -0.29 0.28 -0.34 -0.55 8.24 7.35 1ds8R1 VAL 54 HA -0.60 0.02 0.48 -0.75 4.13 3.27 1ds8R1 VAL 54 HB -0.35 0.20 0.24 -0.04 2.12 2.17 1ds8R1 VAL 54 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 1ds8R1 VAL 54 HG23 0.02 0.10 0.11 -0.04 0.95 1.14 1ds8R1 LEU 55 H -0.45 0.48 0.00 -0.55 8.37 7.85 1ds8R1 LEU 55 HA -0.30 0.01 0.42 -0.75 4.35 3.73 1ds8R1 LEU 55 HB2 -0.34 0.10 0.13 -0.04 1.64 1.49 1ds8R1 LEU 55 HB3 -0.30 -0.04 0.12 -0.04 1.64 1.38 1ds8R1 LEU 55 HG -1.10 0.20 0.12 -0.04 1.64 0.82 1ds8R1 LEU 55 HD13 -0.76 -0.04 0.00 -0.04 0.93 0.09 1ds8R1 LEU 55 HD23 -0.55 -0.02 0.03 -0.04 0.89 0.31 1ds8R1 GLN 56 H -0.23 0.22 -0.66 -0.55 8.47 7.24 1ds8R1 GLN 56 HA -0.11 0.06 0.64 -0.75 4.36 4.20 1ds8R1 GLN 56 HB2 -0.08 0.12 0.12 -0.04 2.15 2.27 1ds8R1 GLN 56 HB3 -0.12 0.02 0.07 -0.04 2.02 1.94 1ds8R1 GLN 56 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 1ds8R1 GLN 56 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 1ds8R1 GLN 56 HE21 0.07 0.23 -0.22 -0.04 6.97 7.01 1ds8R1 GLN 56 HE22 0.02 -0.03 -0.12 -0.04 7.69 7.52 1ds8R1 GLY 57 H -0.27 0.25 -0.24 -0.55 8.43 7.63 1ds8R1 GLY 57 HA2 -0.25 0.01 0.37 -0.51 4.01 3.63 1ds8R1 GLY 57 HA3 -0.15 0.03 0.53 -0.51 4.01 3.92 1ds8R1 THR 58 H -0.43 0.69 0.20 -0.55 8.28 8.19 1ds8R1 THR 58 HA -0.16 0.05 0.55 -0.75 4.39 4.08 1ds8R1 THR 58 HB -0.06 0.22 -0.20 -0.04 4.32 4.24 1ds8R1 THR 58 HG23 -0.05 0.01 -0.26 -0.04 1.22 0.88 1ds8R1 TRP 59 H 0.13 0.03 0.19 -0.55 7.97 7.78 1ds8R1 TRP 59 HA 0.03 0.23 0.81 -0.75 4.62 4.93 1ds8R1 TRP 59 HB2 0.02 -0.02 0.02 -0.04 3.23 3.21 1ds8R1 TRP 59 HB3 0.02 -0.00 0.09 -0.04 3.23 3.30 1ds8R1 TRP 59 HD1 0.02 -0.01 -0.07 -0.04 7.22 7.12 1ds8R1 TRP 59 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.13 1ds8R1 TRP 59 HE3 0.03 -0.04 0.16 -0.04 7.59 7.70 1ds8R1 TRP 59 HZ2 0.05 -0.03 -0.01 -0.04 7.44 7.40 1ds8R1 TRP 59 HZ3 0.04 -0.08 0.17 -0.04 7.13 7.21 1ds8R1 TRP 59 HH2 0.07 -0.00 0.01 -0.04 7.19 7.22 1ds8R1 ASN 60 H 0.16 -0.03 0.14 -0.55 8.53 8.25 1ds8R1 ASN 60 HA 0.15 0.20 0.59 -0.75 4.76 4.95 1ds8R1 ASN 60 HB2 0.11 0.06 0.15 -0.04 2.88 3.16 1ds8R1 ASN 60 HB3 0.10 -0.03 0.16 -0.04 2.79 2.99 1ds8R1 ASN 60 HD21 0.08 0.03 0.03 -0.04 7.03 7.14 1ds8R1 ASN 60 HD22 0.08 0.04 0.05 -0.04 7.74 7.87 1ds8R1 PRO 61 HA 0.12 0.12 0.40 -0.51 4.44 4.57 1ds8R1 PRO 61 HB2 0.10 -0.00 0.07 -0.04 2.28 2.40 1ds8R1 PRO 61 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 1ds8R1 PRO 61 HG2 0.07 0.04 0.12 -0.04 2.03 2.22 1ds8R1 PRO 61 HG3 0.08 0.12 0.14 -0.04 2.03 2.33 1ds8R1 PRO 61 HD2 0.11 0.04 0.25 -0.04 3.68 4.03 1ds8R1 PRO 61 HD3 0.12 0.25 0.37 -0.04 3.65 4.35 1ds8R1 GLN 62 H 0.16 0.09 -0.18 -0.55 8.47 7.99 1ds8R1 GLN 62 HA 0.34 0.05 0.43 -0.75 4.36 4.43 1ds8R1 GLN 62 HB2 0.16 0.01 -0.04 -0.04 2.15 2.25 1ds8R1 GLN 62 HB3 0.32 0.03 0.05 -0.04 2.02 2.38 1ds8R1 GLN 62 HG2 0.16 -0.07 0.07 -0.04 2.40 2.52 1ds8R1 GLN 62 HG3 0.16 0.04 0.02 -0.04 2.39 2.56 1ds8R1 GLN 62 HE21 0.19 0.04 -0.04 -0.04 6.97 7.12 1ds8R1 GLN 62 HE22 0.15 -0.04 -0.02 -0.04 7.69 7.73 1ds8R1 LEU 63 H 0.15 0.10 -0.38 -0.55 8.37 7.69 1ds8R1 LEU 63 HA 0.15 0.15 0.74 -0.75 4.35 4.64 1ds8R1 LEU 63 HB2 0.09 -0.04 0.07 -0.04 1.64 1.72 1ds8R1 LEU 63 HB3 0.07 0.06 -0.08 -0.04 1.64 1.66 1ds8R1 LEU 63 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1ds8R1 LEU 63 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 1ds8R1 LEU 63 HD23 0.08 -0.06 -0.06 -0.04 0.89 0.81 1ds8R1 ILE 64 H 0.12 0.44 -0.00 -0.55 8.25 8.27 1ds8R1 ILE 64 HA 0.07 0.00 0.27 -0.75 4.18 3.78 1ds8R1 ILE 64 HB 0.11 -0.01 0.02 -0.04 1.89 1.97 1ds8R1 ILE 64 HG12 0.11 0.02 -0.18 -0.04 1.49 1.40 1ds8R1 ILE 64 HG13 0.15 0.34 -0.22 -0.04 1.21 1.43 1ds8R1 ILE 64 HG23 0.10 0.00 -0.15 -0.04 0.93 0.83 1ds8R1 ILE 64 HD13 0.25 -0.01 -0.20 -0.04 0.88 0.88 1ds8R1 SER 65 H 0.08 0.18 0.12 -0.55 8.46 8.30 1ds8R1 SER 65 HA 0.05 0.31 0.62 -0.75 4.49 4.72 1ds8R1 SER 65 HB2 0.11 0.07 -0.21 -0.04 3.95 3.87 1ds8R1 SER 65 HB3 0.21 0.02 0.00 -0.04 3.93 4.11 1ds8R1 VAL 66 H 0.04 0.41 0.10 -0.55 8.24 8.24 1ds8R1 VAL 66 HA 0.12 0.17 0.88 -0.75 4.13 4.54 1ds8R1 VAL 66 HB 0.25 -0.06 0.18 -0.04 2.12 2.44 1ds8R1 VAL 66 HG13 0.24 0.02 -0.20 -0.04 0.97 0.99 1ds8R1 VAL 66 HG23 0.12 0.02 -0.07 -0.04 0.95 0.98 1ds8R1 TYR 67 H 0.23 0.18 0.09 -0.55 8.29 8.24 1ds8R1 TYR 67 HA -0.30 0.18 0.84 -0.75 4.56 4.52 1ds8R1 TYR 67 HB2 -0.09 -0.05 0.02 -0.04 3.06 2.89 1ds8R1 TYR 67 HB3 -0.17 0.19 -0.04 -0.04 2.98 2.92 1ds8R1 TYR 67 HD2 -0.03 0.08 -0.10 -0.04 7.15 7.07 1ds8R1 TYR 67 HE2 0.06 0.03 -0.08 -0.04 6.85 6.81 1ds8R1 PRO 68 HA -0.81 0.03 0.46 -0.51 4.44 3.61 1ds8R1 PRO 68 HB2 -0.84 0.17 -0.15 -0.04 2.28 1.41 1ds8R1 PRO 68 HB3 -3.08 -0.04 -0.01 -0.04 2.02 -1.16 1ds8R1 PRO 68 HG2 -0.38 0.01 -0.11 -0.04 2.03 1.51 1ds8R1 PRO 68 HG3 -0.68 0.21 -0.23 -0.04 2.03 1.28 1ds8R1 PRO 68 HD2 -0.31 0.02 0.05 -0.04 3.68 3.40 1ds8R1 PRO 68 HD3 -1.14 0.16 -0.13 -0.04 3.65 2.51 1ds8R1 PRO 69 HA -0.05 0.11 0.46 -0.51 4.44 4.45 1ds8R1 PRO 69 HB2 0.20 0.04 -0.06 -0.04 2.28 2.42 1ds8R1 PRO 69 HB3 -0.18 0.03 0.03 -0.04 2.02 1.87 1ds8R1 PRO 69 HG2 -0.02 0.12 -0.07 -0.04 2.03 2.03 1ds8R1 PRO 69 HG3 -0.13 -0.16 -0.15 -0.04 2.03 1.55 1ds8R1 PRO 69 HD2 -0.06 0.09 0.05 -0.04 3.68 3.72 1ds8R1 PRO 69 HD3 -0.13 0.14 0.20 -0.04 3.65 3.82 1ds8R1 ALA 70 H 0.30 0.10 0.16 -0.55 8.40 8.42 1ds8R1 ALA 70 HA 0.00 0.17 0.43 -0.75 4.34 4.19 1ds8R1 ALA 70 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1ds8R1 LEU 71 H -0.08 0.20 0.15 -0.55 8.37 8.09 1ds8R1 LEU 71 HA -0.16 0.05 0.30 -0.75 4.35 3.78 1ds8R1 LEU 71 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.51 1ds8R1 LEU 71 HB3 -0.16 0.08 0.05 -0.04 1.64 1.57 1ds8R1 LEU 71 HG -0.15 -0.03 0.08 -0.04 1.64 1.50 1ds8R1 LEU 71 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.82 1ds8R1 LEU 71 HD23 -0.72 0.02 -0.10 -0.04 0.89 0.05 1ds8R1 GLU 72 H -0.11 -0.02 -0.54 -0.55 8.60 7.38 1ds8R1 GLU 72 HA -0.12 0.08 0.39 -0.75 4.29 3.89 1ds8R1 GLU 72 HB2 -0.46 -0.02 0.01 -0.04 2.09 1.58 1ds8R1 GLU 72 HB3 -0.28 0.02 0.02 -0.04 1.99 1.71 1ds8R1 GLU 72 HG2 -0.16 0.01 0.01 -0.04 2.34 2.17 1ds8R1 GLU 72 HG3 -0.12 0.03 0.01 -0.04 2.34 2.22 1ds8R1 TYR 73 H -0.03 0.48 -0.15 -0.55 8.29 8.04 1ds8R1 TYR 73 HA 0.03 0.02 0.45 -0.75 4.56 4.31 1ds8R1 TYR 73 HB2 0.07 0.11 -0.04 -0.04 3.06 3.16 1ds8R1 TYR 73 HB3 0.12 0.14 -0.01 -0.04 2.98 3.19 1ds8R1 TYR 73 HD2 0.02 0.02 0.09 -0.04 7.15 7.24 1ds8R1 TYR 73 HE2 0.00 -0.05 0.09 -0.04 6.85 6.85 1ds8R1 GLY 74 H 0.02 0.32 -0.48 -0.55 8.43 7.74 1ds8R1 GLY 74 HA2 -0.04 0.19 0.47 -0.51 4.01 4.12 1ds8R1 GLY 74 HA3 0.01 -0.03 0.47 -0.51 4.01 3.94 1ds8R1 LEU 75 H -0.04 0.13 0.21 -0.55 8.37 8.12 1ds8R1 LEU 75 HA -0.75 0.09 0.75 -0.75 4.35 3.69 1ds8R1 LEU 75 HB2 -0.09 -0.02 0.07 -0.04 1.64 1.57 1ds8R1 LEU 75 HB3 -0.22 -0.04 0.14 -0.04 1.64 1.48 1ds8R1 LEU 75 HG -0.27 0.15 -0.43 -0.04 1.64 1.06 1ds8R1 LEU 75 HD13 -0.18 0.04 0.02 -0.04 0.93 0.78 1ds8R1 LEU 75 HD23 -1.09 0.00 -0.34 -0.04 0.89 -0.58 1ds8R1 GLY 76 H 0.21 0.52 -0.08 -0.55 8.43 8.53 1ds8R1 GLY 76 HA2 0.23 0.03 0.66 -0.51 4.01 4.42 1ds8R1 GLY 76 HA3 0.19 0.00 0.38 -0.51 4.01 4.07 1ds8R1 GLY 77 H 0.13 -0.00 0.12 -0.55 8.43 8.13 1ds8R1 GLY 77 HA2 0.01 0.13 0.46 -0.51 4.01 4.10 1ds8R1 GLY 77 HA3 0.03 -0.06 0.34 -0.51 4.01 3.81 1ds8R1 ALA 78 H -0.08 0.18 0.14 -0.55 8.40 8.09 1ds8R1 ALA 78 HA -0.24 0.12 0.46 -0.75 4.34 3.92 1ds8R1 ALA 78 HB3 -0.73 0.07 -0.13 -0.04 1.41 0.58 1ds8R1 PRO 79 HA -0.01 0.04 0.44 -0.51 4.44 4.40 1ds8R1 PRO 79 HB2 -0.03 -0.03 0.05 -0.04 2.28 2.23 1ds8R1 PRO 79 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1ds8R1 PRO 79 HG2 0.09 0.09 0.08 -0.04 2.03 2.26 1ds8R1 PRO 79 HG3 0.04 0.06 0.08 -0.04 2.03 2.16 1ds8R1 PRO 79 HD2 -0.40 0.22 0.19 -0.04 3.68 3.65 1ds8R1 PRO 79 HD3 -0.11 0.19 0.19 -0.04 3.65 3.88 1ds8R1 LEU 80 H 0.03 0.20 0.20 -0.55 8.37 8.25 1ds8R1 LEU 80 HA 0.04 -0.03 0.39 -0.75 4.35 4.00 1ds8R1 LEU 80 HB2 0.12 -0.03 0.17 -0.04 1.64 1.87 1ds8R1 LEU 80 HB3 0.23 0.07 0.02 -0.04 1.64 1.92 1ds8R1 LEU 80 HG 0.10 -0.00 0.13 -0.04 1.64 1.83 1ds8R1 LEU 80 HD13 0.33 0.02 0.03 -0.04 0.93 1.27 1ds8R1 LEU 80 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 1ds8R1 ALA 81 H -0.03 0.13 -0.09 -0.55 8.40 7.86 1ds8R1 ALA 81 HA -0.08 0.12 0.50 -0.75 4.34 4.12 1ds8R1 ALA 81 HB3 -0.13 0.03 0.10 -0.04 1.41 1.37 1ds8R1 LYS 82 H -0.05 0.41 -0.74 -0.55 8.42 7.49 1ds8R1 LYS 82 HA -0.03 0.26 0.88 -0.75 4.32 4.68 1ds8R1 LYS 82 HB2 -0.04 -0.07 0.08 -0.04 1.87 1.80 1ds8R1 LYS 82 HB3 0.04 -0.01 0.23 -0.04 1.79 2.01 1ds8R1 LYS 82 HG2 0.00 0.12 -0.03 -0.04 1.46 1.52 1ds8R1 LYS 82 HG3 -0.01 -0.10 -0.27 -0.04 1.46 1.04 1ds8R1 LYS 82 HD2 0.08 -0.05 0.01 -0.04 1.69 1.69 1ds8R1 LYS 82 HD3 0.12 0.00 0.04 -0.04 1.68 1.80 1ds8R1 LYS 82 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1ds8R1 LYS 82 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1ds8R1 GLY 83 H -0.02 0.18 -0.17 -0.55 8.43 7.87 1ds8R1 GLY 83 HA2 -0.05 0.29 0.12 -0.51 4.01 3.87 1ds8R1 GLY 83 HA3 -0.14 0.18 0.73 -0.51 4.01 4.27 1ds8R1 GLY 84 H -0.08 0.52 -0.38 -0.55 8.43 7.94 1ds8R1 GLY 84 HA2 -0.06 0.05 0.41 -0.51 4.01 3.91 1ds8R1 GLY 84 HA3 -0.03 0.18 0.11 -0.51 4.01 3.76 1ds8R1 LEU 85 H 0.05 0.71 0.15 -0.55 8.37 8.74 1ds8R1 LEU 85 HA 0.08 0.01 0.45 -0.75 4.35 4.14 1ds8R1 LEU 85 HB2 0.11 0.03 0.06 -0.04 1.64 1.80 1ds8R1 LEU 85 HB3 0.10 0.06 -0.01 -0.04 1.64 1.74 1ds8R1 LEU 85 HG 0.16 0.06 0.09 -0.04 1.64 1.91 1ds8R1 LEU 85 HD13 0.32 -0.03 0.06 -0.04 0.93 1.24 1ds8R1 LEU 85 HD23 0.19 -0.01 -0.03 -0.04 0.89 0.99 1ds8R1 TRP 86 H 0.20 0.21 -0.67 -0.55 7.97 7.16 1ds8R1 TRP 86 HA -0.04 0.07 0.50 -0.75 4.62 4.40 1ds8R1 TRP 86 HB2 -0.13 0.04 -0.29 -0.04 3.23 2.81 1ds8R1 TRP 86 HB3 -0.16 0.25 0.01 -0.04 3.23 3.28 1ds8R1 TRP 86 HD1 -0.61 0.02 -0.19 -0.04 7.22 6.39 1ds8R1 TRP 86 HE1 -1.82 0.13 0.04 -0.04 10.20 8.50 1ds8R1 TRP 86 HE3 -0.29 0.03 -0.20 -0.04 7.59 7.09 1ds8R1 TRP 86 HZ2 -0.51 0.01 0.03 -0.04 7.44 6.92 1ds8R1 TRP 86 HZ3 -0.39 0.00 0.02 -0.04 7.13 6.72 1ds8R1 TRP 86 HH2 -0.07 0.19 0.12 -0.04 7.19 7.39 1ds8R1 GLN 87 H 0.14 0.36 -0.03 -0.55 8.47 8.39 1ds8R1 GLN 87 HA -0.37 0.09 0.40 -0.75 4.36 3.73 1ds8R1 GLN 87 HB2 -0.14 0.06 0.16 -0.04 2.15 2.19 1ds8R1 GLN 87 HB3 -0.35 -0.02 0.07 -0.04 2.02 1.68 1ds8R1 GLN 87 HG2 -0.07 0.02 0.06 -0.04 2.40 2.37 1ds8R1 GLN 87 HG3 0.02 0.35 0.16 -0.04 2.39 2.88 1ds8R1 GLN 87 HE21 -0.30 0.14 -0.12 -0.04 6.97 6.65 1ds8R1 GLN 87 HE22 -1.24 -0.02 -0.03 -0.04 7.69 6.37 1ds8R1 ILE 88 H -0.10 0.34 -0.30 -0.55 8.25 7.64 1ds8R1 ILE 88 HA -0.14 0.08 0.49 -0.75 4.18 3.85 1ds8R1 ILE 88 HB -0.06 0.06 0.05 -0.04 1.89 1.90 1ds8R1 ILE 88 HG12 -0.04 0.36 0.13 -0.04 1.49 1.90 1ds8R1 ILE 88 HG13 -0.02 -0.05 0.00 -0.04 1.21 1.11 1ds8R1 ILE 88 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.76 1ds8R1 ILE 88 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1ds8R1 ILE 89 H -0.15 0.38 -0.17 -0.55 8.25 7.76 1ds8R1 ILE 89 HA -0.18 -0.03 0.39 -0.75 4.18 3.60 1ds8R1 ILE 89 HB -0.16 0.14 0.15 -0.04 1.89 1.97 1ds8R1 ILE 89 HG12 -0.06 -0.05 0.07 -0.04 1.49 1.40 1ds8R1 ILE 89 HG13 -0.04 0.19 0.19 -0.04 1.21 1.51 1ds8R1 ILE 89 HG23 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1ds8R1 ILE 89 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 1ds8R1 THR 90 H -0.52 0.54 -0.42 -0.55 8.28 7.33 1ds8R1 THR 90 HA -0.37 0.00 0.39 -0.75 4.39 3.65 1ds8R1 THR 90 HB -0.69 0.17 0.10 -0.04 4.32 3.86 1ds8R1 THR 90 HG23 -0.42 -0.01 -0.10 -0.04 1.22 0.65 1ds8R1 ILE 91 H -0.30 0.42 -0.18 -0.55 8.25 7.64 1ds8R1 ILE 91 HA -0.21 0.00 0.42 -0.75 4.18 3.64 1ds8R1 ILE 91 HB -0.13 0.15 0.20 -0.04 1.89 2.06 1ds8R1 ILE 91 HG12 -0.24 0.49 0.26 -0.04 1.49 1.96 1ds8R1 ILE 91 HG13 -0.13 -0.08 0.06 -0.04 1.21 1.02 1ds8R1 ILE 91 HG23 -0.05 -0.03 -0.05 -0.04 0.93 0.75 1ds8R1 ILE 91 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.69 1ds8R1 CYS 92 H -0.22 0.58 -0.19 -0.55 8.50 8.13 1ds8R1 CYS 92 HA -0.10 -0.02 0.44 -0.75 4.58 4.14 1ds8R1 CYS 92 HB2 -0.21 0.14 0.17 -0.04 2.97 3.02 1ds8R1 CYS 92 HB3 -0.13 0.08 0.07 -0.04 2.97 2.95 1ds8R1 ALA 93 H -0.40 0.69 -0.09 -0.55 8.40 8.05 1ds8R1 ALA 93 HA -0.79 -0.01 0.41 -0.75 4.34 3.20 1ds8R1 ALA 93 HB3 -0.71 0.03 0.09 -0.04 1.41 0.79 1ds8R1 THR 94 H -0.35 0.72 -0.08 -0.55 8.28 8.02 1ds8R1 THR 94 HA -0.13 -0.02 0.40 -0.75 4.39 3.88 1ds8R1 THR 94 HB -0.22 0.11 0.15 -0.04 4.32 4.32 1ds8R1 THR 94 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 1ds8R1 GLY 95 H -0.56 0.67 -0.16 -0.55 8.43 7.84 1ds8R1 GLY 95 HA2 -0.57 -0.03 0.39 -0.51 4.01 3.30 1ds8R1 GLY 95 HA3 -1.83 0.08 0.32 -0.51 4.01 2.07 1ds8R1 ALA 96 H -0.56 0.68 -0.18 -0.55 8.40 7.79 1ds8R1 ALA 96 HA 0.12 -0.02 0.47 -0.75 4.34 4.16 1ds8R1 ALA 96 HB3 -0.17 0.01 0.08 -0.04 1.41 1.29 1ds8R1 PHE 97 H -0.32 0.63 -0.14 -0.55 8.34 7.96 1ds8R1 PHE 97 HA 0.18 0.03 0.50 -0.75 4.62 4.58 1ds8R1 PHE 97 HB2 -0.10 0.08 0.20 -0.04 3.15 3.28 1ds8R1 PHE 97 HB3 -0.11 -0.09 0.01 -0.04 3.06 2.83 1ds8R1 PHE 97 HD2 -0.16 -0.05 -0.09 -0.04 7.28 6.95 1ds8R1 PHE 97 HE2 -0.84 -0.01 -0.06 -0.04 7.38 6.43 1ds8R1 PHE 97 HZ -0.47 -0.00 -0.04 -0.04 7.32 6.76 1ds8R1 VAL 98 H 0.05 0.77 0.08 -0.55 8.24 8.58 1ds8R1 VAL 98 HA 0.06 0.00 0.43 -0.75 4.13 3.87 1ds8R1 VAL 98 HB -0.03 0.11 0.13 -0.04 2.12 2.28 1ds8R1 VAL 98 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 1ds8R1 VAL 98 HG23 -0.01 0.03 0.06 -0.04 0.95 0.99 1ds8R1 SER 99 H 0.11 0.57 -0.29 -0.55 8.46 8.30 1ds8R1 SER 99 HA 0.06 -0.05 0.45 -0.75 4.49 4.20 1ds8R1 SER 99 HB2 0.28 0.13 0.11 -0.04 3.95 4.42 1ds8R1 SER 99 HB3 0.30 -0.01 0.05 -0.04 3.93 4.23 1ds8R1 TRP 100 H 0.44 0.48 -0.26 -0.55 7.97 8.08 1ds8R1 TRP 100 HA 0.11 0.02 0.44 -0.75 4.62 4.43 1ds8R1 TRP 100 HB2 0.17 0.18 0.23 -0.04 3.23 3.76 1ds8R1 TRP 100 HB3 0.34 0.14 0.20 -0.04 3.23 3.86 1ds8R1 TRP 100 HD1 -0.43 -0.02 -0.15 -0.04 7.22 6.59 1ds8R1 TRP 100 HE1 -0.23 -0.02 -0.02 -0.04 10.20 9.89 1ds8R1 TRP 100 HE3 0.07 0.02 0.04 -0.04 7.59 7.68 1ds8R1 TRP 100 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 1ds8R1 TRP 100 HZ3 0.05 0.01 0.01 -0.04 7.13 7.16 1ds8R1 TRP 100 HH2 0.14 0.00 0.01 -0.04 7.19 7.30 1ds8R1 ALA 101 H 0.40 0.49 -0.22 -0.55 8.40 8.52 1ds8R1 ALA 101 HA 0.33 0.01 0.51 -0.75 4.34 4.43 1ds8R1 ALA 101 HB3 0.22 0.05 0.12 -0.04 1.41 1.75 1ds8R1 LEU 102 H -0.08 0.67 0.01 -0.55 8.37 8.42 1ds8R1 LEU 102 HA -0.20 0.01 0.44 -0.75 4.35 3.85 1ds8R1 LEU 102 HB2 -0.96 0.09 0.18 -0.04 1.64 0.90 1ds8R1 LEU 102 HB3 -1.45 -0.11 0.06 -0.04 1.64 0.10 1ds8R1 LEU 102 HG -0.24 0.22 0.10 -0.04 1.64 1.68 1ds8R1 LEU 102 HD13 -0.44 -0.02 -0.03 -0.04 0.93 0.39 1ds8R1 LEU 102 HD23 -0.20 -0.02 0.01 -0.04 0.89 0.65 1ds8R1 ARG 103 H -0.07 0.60 -0.34 -0.55 8.46 8.10 1ds8R1 ARG 103 HA 0.15 -0.10 0.47 -0.75 4.34 4.10 1ds8R1 ARG 103 HB2 0.04 -0.05 -0.08 -0.04 1.90 1.76 1ds8R1 ARG 103 HB3 -0.23 0.18 0.13 -0.04 1.80 1.84 1ds8R1 ARG 103 HG2 -0.21 -0.02 -0.21 -0.04 1.67 1.20 1ds8R1 ARG 103 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.59 1ds8R1 ARG 103 HD2 -0.12 -0.08 -0.11 -0.04 3.22 2.86 1ds8R1 ARG 103 HD3 -0.43 -0.00 -0.02 -0.04 3.22 2.73 1ds8R1 GLU 104 H -0.12 0.45 -0.24 -0.55 8.60 8.14 1ds8R1 GLU 104 HA -0.10 0.02 0.41 -0.75 4.29 3.88 1ds8R1 GLU 104 HB2 0.02 0.24 0.26 -0.04 2.09 2.58 1ds8R1 GLU 104 HB3 0.02 -0.11 0.06 -0.04 1.99 1.92 1ds8R1 GLU 104 HG2 -0.21 -0.05 0.06 -0.04 2.34 2.09 1ds8R1 GLU 104 HG3 -0.38 0.37 0.17 -0.04 2.34 2.45 1ds8R1 VAL 105 H 0.00 0.37 -0.29 -0.55 8.24 7.77 1ds8R1 VAL 105 HA 0.18 0.01 0.45 -0.75 4.13 4.02 1ds8R1 VAL 105 HB -0.04 0.18 0.18 -0.04 2.12 2.40 1ds8R1 VAL 105 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 1ds8R1 VAL 105 HG23 -0.02 0.04 0.03 -0.04 0.95 0.96 1ds8R1 GLU 106 H 0.07 0.39 -0.15 -0.55 8.60 8.35 1ds8R1 GLU 106 HA 0.09 0.21 0.49 -0.75 4.29 4.31 1ds8R1 GLU 106 HB2 0.17 0.15 0.12 -0.04 2.09 2.49 1ds8R1 GLU 106 HB3 0.12 -0.06 -0.07 -0.04 1.99 1.94 1ds8R1 GLU 106 HG2 0.19 0.05 0.13 -0.04 2.34 2.67 1ds8R1 GLU 106 HG3 0.26 0.25 0.17 -0.04 2.34 2.98 1ds8R1 ILE 107 H -0.00 0.42 -0.25 -0.55 8.25 7.88 1ds8R1 ILE 107 HA -0.22 0.05 0.43 -0.75 4.18 3.68 1ds8R1 ILE 107 HB -0.04 0.11 0.16 -0.04 1.89 2.09 1ds8R1 ILE 107 HG12 -0.21 -0.05 -0.02 -0.04 1.49 1.17 1ds8R1 ILE 107 HG13 -0.01 0.29 0.04 -0.04 1.21 1.49 1ds8R1 ILE 107 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1ds8R1 ILE 107 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1ds8R1 CYS 108 H 0.06 0.47 -0.16 -0.55 8.50 8.32 1ds8R1 CYS 108 HA -0.01 -0.04 0.39 -0.75 4.58 4.16 1ds8R1 CYS 108 HB2 0.30 0.12 0.19 -0.04 2.97 3.54 1ds8R1 CYS 108 HB3 -0.13 0.11 -0.12 -0.04 2.97 2.80 1ds8R1 ARG 109 H 0.14 0.51 -0.14 -0.55 8.46 8.41 1ds8R1 ARG 109 HA 0.11 -0.00 0.42 -0.75 4.34 4.10 1ds8R1 ARG 109 HB2 0.07 0.18 0.28 -0.04 1.90 2.39 1ds8R1 ARG 109 HB3 0.10 -0.11 0.10 -0.04 1.80 1.85 1ds8R1 ARG 109 HG2 0.29 -0.11 0.05 -0.04 1.67 1.86 1ds8R1 ARG 109 HG3 0.21 0.51 0.19 -0.04 1.67 2.54 1ds8R1 ARG 109 HD2 0.06 -0.14 -0.09 -0.04 3.22 3.00 1ds8R1 ARG 109 HD3 0.08 0.47 0.07 -0.04 3.22 3.81 1ds8R1 LYS 110 H -0.01 0.50 -0.09 -0.55 8.42 8.27 1ds8R1 LYS 110 HA 0.04 0.05 0.39 -0.75 4.32 4.04 1ds8R1 LYS 110 HB2 -0.08 0.01 0.19 -0.04 1.87 1.95 1ds8R1 LYS 110 HB3 -0.08 -0.00 0.16 -0.04 1.79 1.83 1ds8R1 LYS 110 HG2 0.13 -0.03 -0.14 -0.04 1.46 1.38 1ds8R1 LYS 110 HG3 0.11 0.05 0.08 -0.04 1.46 1.65 1ds8R1 LYS 110 HD2 0.07 -0.15 -0.01 -0.04 1.69 1.56 1ds8R1 LYS 110 HD3 0.44 0.05 0.09 -0.04 1.68 2.22 1ds8R1 LYS 110 HE2 0.01 0.47 0.11 -0.04 2.99 3.53 1ds8R1 LYS 110 HE3 -0.36 -0.20 -0.02 -0.04 2.99 2.38 1ds8R1 LEU 111 H 0.01 0.39 -0.23 -0.55 8.37 7.99 1ds8R1 LEU 111 HA 0.08 0.16 0.71 -0.75 4.35 4.55 1ds8R1 LEU 111 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 1ds8R1 LEU 111 HB3 -0.03 -0.10 0.09 -0.04 1.64 1.55 1ds8R1 LEU 111 HG 0.01 0.05 -0.01 -0.04 1.64 1.64 1ds8R1 LEU 111 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.78 1ds8R1 LEU 111 HD23 -0.09 -0.00 0.03 -0.04 0.89 0.79 1ds8R1 GLY 112 H 0.01 0.38 -0.25 -0.55 8.43 8.02 1ds8R1 GLY 112 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1ds8R1 GLY 112 HA3 0.01 0.01 0.46 -0.51 4.01 3.98 1ds8R1 ILE 113 H -0.07 0.29 -0.06 -0.55 8.25 7.85 1ds8R1 ILE 113 HA -0.08 0.18 0.91 -0.75 4.18 4.44 1ds8R1 ILE 113 HB -0.06 -0.18 0.15 -0.04 1.89 1.76 1ds8R1 ILE 113 HG12 -0.06 0.05 0.06 -0.04 1.49 1.50 1ds8R1 ILE 113 HG13 -0.09 0.26 -0.21 -0.04 1.21 1.12 1ds8R1 ILE 113 HG23 -0.05 0.03 -0.13 -0.04 0.93 0.73 1ds8R1 ILE 113 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 1ds8R1 GLY 114 H -0.06 0.05 0.15 -0.55 8.43 8.02 1ds8R1 GLY 114 HA2 -0.30 0.14 0.43 -0.51 4.01 3.78 1ds8R1 GLY 114 HA3 0.12 -0.05 0.36 -0.51 4.01 3.93 1ds8R1 TYR 115 H -0.18 0.16 0.13 -0.55 8.29 7.85 1ds8R1 TYR 115 HA 0.04 0.25 0.74 -0.75 4.56 4.84 1ds8R1 TYR 115 HB2 -0.09 0.01 0.06 -0.04 3.06 2.99 1ds8R1 TYR 115 HB3 0.02 -0.02 0.15 -0.04 2.98 3.08 1ds8R1 TYR 115 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 1ds8R1 TYR 115 HE2 0.00 0.05 -0.02 -0.04 6.85 6.84 1ds8R1 HIS 116 H 0.20 0.10 -0.28 -0.55 8.41 7.88 1ds8R1 HIS 116 HA 0.14 0.07 0.32 -0.75 4.63 4.41 1ds8R1 HIS 116 HB2 0.03 0.02 0.03 -0.04 3.26 3.30 1ds8R1 HIS 116 HB3 0.07 0.05 0.00 -0.04 3.20 3.28 1ds8R1 HIS 116 HD2 -0.02 0.04 0.00 -0.04 6.97 6.95 1ds8R1 HIS 116 HE1 -0.06 0.04 0.05 -0.04 7.75 7.73 1ds8R1 ILE 117 H 0.18 0.16 -0.25 -0.55 8.25 7.79 1ds8R1 ILE 117 HA 0.16 0.06 0.40 -0.75 4.18 4.04 1ds8R1 ILE 117 HB 0.11 0.09 0.08 -0.04 1.89 2.13 1ds8R1 ILE 117 HG12 0.08 0.00 -0.00 -0.04 1.49 1.52 1ds8R1 ILE 117 HG13 0.10 -0.09 0.02 -0.04 1.21 1.20 1ds8R1 ILE 117 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 1ds8R1 ILE 117 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 1ds8R1 PRO 118 HA 0.29 0.03 0.47 -0.51 4.44 4.72 1ds8R1 PRO 118 HB2 0.15 0.03 -0.03 -0.04 2.28 2.38 1ds8R1 PRO 118 HB3 0.15 0.11 0.13 -0.04 2.02 2.37 1ds8R1 PRO 118 HG2 0.23 0.24 0.08 -0.04 2.03 2.54 1ds8R1 PRO 118 HG3 0.20 0.04 -0.06 -0.04 2.03 2.17 1ds8R1 PRO 118 HD2 0.18 -0.08 -0.11 -0.04 3.68 3.63 1ds8R1 PRO 118 HD3 0.13 0.14 0.03 -0.04 3.65 3.91 1ds8R1 PHE 119 H 0.32 0.41 -0.47 -0.55 8.34 8.05 1ds8R1 PHE 119 HA 0.12 0.03 0.44 -0.75 4.62 4.45 1ds8R1 PHE 119 HB2 0.06 -0.01 0.02 -0.04 3.15 3.18 1ds8R1 PHE 119 HB3 0.07 0.12 0.11 -0.04 3.06 3.32 1ds8R1 PHE 119 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 1ds8R1 PHE 119 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 1ds8R1 PHE 119 HZ 0.18 0.01 -0.04 -0.04 7.32 7.42 1ds8R1 ALA 120 H 0.24 0.57 0.02 -0.55 8.40 8.69 1ds8R1 ALA 120 HA -0.20 0.01 0.45 -0.75 4.34 3.84 1ds8R1 ALA 120 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 1ds8R1 PHE 121 H 0.28 0.65 -0.05 -0.55 8.34 8.67 1ds8R1 PHE 121 HA 0.05 -0.01 0.41 -0.75 4.62 4.31 1ds8R1 PHE 121 HB2 0.11 0.01 0.07 -0.04 3.15 3.30 1ds8R1 PHE 121 HB3 0.10 0.11 0.14 -0.04 3.06 3.37 1ds8R1 PHE 121 HD2 0.09 -0.02 0.04 -0.04 7.28 7.35 1ds8R1 PHE 121 HE2 0.03 0.08 -0.00 -0.04 7.38 7.45 1ds8R1 PHE 121 HZ -0.23 0.01 0.00 -0.04 7.32 7.06 1ds8R1 ALA 122 H 0.07 0.49 -0.34 -0.55 8.40 8.06 1ds8R1 ALA 122 HA -0.26 -0.05 0.34 -0.75 4.34 3.62 1ds8R1 ALA 122 HB3 -0.08 0.06 0.11 -0.04 1.41 1.47 1ds8R1 PHE 123 H 0.22 0.49 -0.48 -0.55 8.34 8.02 1ds8R1 PHE 123 HA -0.09 0.03 0.44 -0.75 4.62 4.24 1ds8R1 PHE 123 HB2 -0.09 0.32 0.21 -0.04 3.15 3.55 1ds8R1 PHE 123 HB3 -0.05 -0.06 -0.01 -0.04 3.06 2.89 1ds8R1 PHE 123 HD2 -0.24 0.12 0.07 -0.04 7.28 7.18 1ds8R1 PHE 123 HE2 -0.59 -0.01 -0.04 -0.04 7.38 6.70 1ds8R1 PHE 123 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.11 1ds8R1 ALA 124 H 0.08 0.35 -0.04 -0.55 8.40 8.24 1ds8R1 ALA 124 HA 0.07 0.03 0.42 -0.75 4.34 4.11 1ds8R1 ALA 124 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 1ds8R1 ILE 125 H -0.33 0.49 -0.13 -0.55 8.25 7.73 1ds8R1 ILE 125 HA -0.11 0.00 0.37 -0.75 4.18 3.69 1ds8R1 ILE 125 HB -0.23 0.16 0.14 -0.04 1.89 1.92 1ds8R1 ILE 125 HG12 -0.47 -0.04 -0.02 -0.04 1.49 0.91 1ds8R1 ILE 125 HG13 -1.20 0.10 -0.02 -0.04 1.21 0.05 1ds8R1 ILE 125 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 1ds8R1 ILE 125 HD13 -0.46 0.00 -0.17 -0.04 0.88 0.21 1ds8R1 LEU 126 H -0.08 0.67 -0.15 -0.55 8.37 8.27 1ds8R1 LEU 126 HA 0.08 -0.04 0.40 -0.75 4.35 4.04 1ds8R1 LEU 126 HB2 -0.15 0.22 0.23 -0.04 1.64 1.91 1ds8R1 LEU 126 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.53 1ds8R1 LEU 126 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1ds8R1 LEU 126 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1ds8R1 LEU 126 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.57 1ds8R1 ALA 127 H 0.05 0.49 -0.30 -0.55 8.40 8.09 1ds8R1 ALA 127 HA 0.08 0.02 0.54 -0.75 4.34 4.22 1ds8R1 ALA 127 HB3 0.10 0.03 0.14 -0.04 1.41 1.64 1ds8R1 TYR 128 H 0.17 0.51 -0.04 -0.55 8.29 8.39 1ds8R1 TYR 128 HA 0.13 0.03 0.46 -0.75 4.56 4.43 1ds8R1 TYR 128 HB2 0.03 -0.01 0.12 -0.04 3.06 3.16 1ds8R1 TYR 128 HB3 0.02 0.20 0.27 -0.04 2.98 3.43 1ds8R1 TYR 128 HD2 0.21 0.01 -0.00 -0.04 7.15 7.33 1ds8R1 TYR 128 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 1ds8R1 LEU 129 H 0.02 0.69 0.03 -0.55 8.37 8.56 1ds8R1 LEU 129 HA -0.52 0.01 0.38 -0.75 4.35 3.46 1ds8R1 LEU 129 HB2 -0.11 0.12 0.12 -0.04 1.64 1.74 1ds8R1 LEU 129 HB3 -0.93 -0.03 -0.03 -0.04 1.64 0.61 1ds8R1 LEU 129 HG -0.34 -0.02 0.02 -0.04 1.64 1.26 1ds8R1 LEU 129 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 1ds8R1 LEU 129 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1ds8R1 THR 130 H 0.00 0.36 -0.61 -0.55 8.28 7.49 1ds8R1 THR 130 HA 0.28 -0.07 0.52 -0.75 4.39 4.36 1ds8R1 THR 130 HB 0.12 0.24 0.25 -0.04 4.32 4.89 1ds8R1 THR 130 HG23 0.14 -0.01 -0.02 -0.04 1.22 1.30 1ds8R1 LEU 131 H 0.06 0.42 -0.07 -0.55 8.37 8.23 1ds8R1 LEU 131 HA 0.21 0.12 0.52 -0.75 4.35 4.44 1ds8R1 LEU 131 HB2 0.25 0.07 0.19 -0.04 1.64 2.11 1ds8R1 LEU 131 HB3 0.25 -0.03 0.05 -0.04 1.64 1.86 1ds8R1 LEU 131 HG 0.17 0.12 0.09 -0.04 1.64 1.97 1ds8R1 LEU 131 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 1ds8R1 LEU 131 HD23 0.35 0.00 -0.03 -0.04 0.89 1.17 1ds8R1 VAL 132 H -0.15 0.43 -0.01 -0.55 8.24 7.96 1ds8R1 VAL 132 HA 0.14 0.19 0.85 -0.75 4.13 4.55 1ds8R1 VAL 132 HB -0.66 -0.00 0.02 -0.04 2.12 1.44 1ds8R1 VAL 132 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.86 1ds8R1 VAL 132 HG23 -0.14 -0.01 -0.02 -0.04 0.95 0.74 1ds8R1 LEU 133 H -0.17 0.40 -0.14 -0.55 8.37 7.91 1ds8R1 LEU 133 HA 0.28 0.21 1.06 -0.75 4.35 5.14 1ds8R1 LEU 133 HB2 -0.15 -0.04 -0.08 -0.04 1.64 1.33 1ds8R1 LEU 133 HB3 -0.64 0.12 0.23 -0.04 1.64 1.30 1ds8R1 LEU 133 HG -0.09 0.02 -0.25 -0.04 1.64 1.27 1ds8R1 LEU 133 HD13 0.26 -0.01 -0.01 -0.04 0.93 1.13 1ds8R1 LEU 133 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 1ds8R1 PHE 134 H -0.54 0.48 0.26 -0.55 8.34 7.98 1ds8R1 PHE 134 HA 0.03 0.01 0.38 -0.75 4.62 4.30 1ds8R1 PHE 134 HB2 0.02 0.04 0.19 -0.04 3.15 3.36 1ds8R1 PHE 134 HB3 0.01 0.00 0.05 -0.04 3.06 3.08 1ds8R1 PHE 134 HD2 0.01 0.01 -0.05 -0.04 7.28 7.22 1ds8R1 PHE 134 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 1ds8R1 PHE 134 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.20 1ds8R1 ARG 135 H 0.16 0.58 0.02 -0.55 8.46 8.67 1ds8R1 ARG 135 HA 0.11 0.05 0.45 -0.75 4.34 4.20 1ds8R1 ARG 135 HB2 0.16 0.02 0.08 -0.04 1.90 2.12 1ds8R1 ARG 135 HB3 0.19 0.09 0.03 -0.04 1.80 2.07 1ds8R1 ARG 135 HG2 0.10 -0.03 -0.14 -0.04 1.67 1.56 1ds8R1 ARG 135 HG3 0.09 0.01 -0.02 -0.04 1.67 1.71 1ds8R1 ARG 135 HD2 0.13 0.30 0.01 -0.04 3.22 3.62 1ds8R1 ARG 135 HD3 0.19 -0.18 -0.18 -0.04 3.22 3.01 1ds8R1 PRO 136 HA 0.20 0.08 0.32 -0.51 4.44 4.53 1ds8R1 PRO 136 HB2 0.07 0.02 -0.10 -0.04 2.28 2.22 1ds8R1 PRO 136 HB3 0.14 0.04 -0.02 -0.04 2.02 2.14 1ds8R1 PRO 136 HG2 0.26 0.07 -0.29 -0.04 2.03 2.03 1ds8R1 PRO 136 HG3 0.23 0.07 -0.20 -0.04 2.03 2.10 1ds8R1 PRO 136 HD2 0.12 -0.12 -0.77 -0.04 3.68 2.87 1ds8R1 PRO 136 HD3 0.17 0.22 -0.17 -0.04 3.65 3.84 1ds8R1 VAL 137 H -0.06 0.63 -0.24 -0.55 8.24 8.03 1ds8R1 VAL 137 HA -0.34 -0.05 0.28 -0.75 4.13 3.27 1ds8R1 VAL 137 HB 0.03 0.10 0.08 -0.04 2.12 2.29 1ds8R1 VAL 137 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.74 1ds8R1 VAL 137 HG23 -0.23 0.01 0.02 -0.04 0.95 0.70 1ds8R1 MET 138 H 0.04 0.54 -0.21 -0.55 8.47 8.29 1ds8R1 MET 138 HA 0.02 -0.05 0.43 -0.75 4.52 4.16 1ds8R1 MET 138 HB2 0.06 0.16 0.25 -0.04 2.15 2.58 1ds8R1 MET 138 HB3 0.04 -0.03 -0.02 -0.04 2.03 1.98 1ds8R1 MET 138 HG2 0.03 -0.09 0.06 -0.04 2.63 2.58 1ds8R1 MET 138 HG3 0.06 0.01 0.09 -0.04 2.56 2.67 1ds8R1 MET 138 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1ds8R1 MET 139 H 0.04 0.62 -0.17 -0.55 8.47 8.41 1ds8R1 MET 139 HA 0.03 0.10 0.61 -0.75 4.52 4.50 1ds8R1 MET 139 HB2 0.07 0.02 0.09 -0.04 2.15 2.30 1ds8R1 MET 139 HB3 -0.34 -0.11 0.08 -0.04 2.03 1.62 1ds8R1 MET 139 HG2 -0.10 0.13 -0.11 -0.04 2.63 2.51 1ds8R1 MET 139 HG3 -0.03 0.06 -0.07 -0.04 2.56 2.48 1ds8R1 MET 139 HE3 -0.51 0.01 0.08 -0.04 2.10 1.64 1ds8R1 GLY 140 H 0.00 0.35 -0.32 -0.55 8.43 7.92 1ds8R1 GLY 140 HA2 -0.05 0.01 0.28 -0.51 4.01 3.73 1ds8R1 GLY 140 HA3 0.03 0.10 0.72 -0.51 4.01 4.36 1ds8R1 ALA 141 H 0.02 0.55 -0.01 -0.55 8.40 8.42 1ds8R1 ALA 141 HA -0.28 0.09 0.09 -0.75 4.34 3.49 1ds8R1 ALA 141 HB3 -0.21 0.03 -0.07 -0.04 1.41 1.12 1ds8R1 TRP 142 H -0.15 0.60 0.08 -0.55 7.97 7.95 1ds8R1 TRP 142 HA 0.00 0.07 0.41 -0.75 4.62 4.35 1ds8R1 TRP 142 HB2 -0.09 0.06 0.02 -0.04 3.23 3.18 1ds8R1 TRP 142 HB3 -0.12 -0.05 0.11 -0.04 3.23 3.12 1ds8R1 TRP 142 HD1 0.04 0.18 -0.02 -0.04 7.22 7.38 1ds8R1 TRP 142 HE1 0.06 0.24 -0.38 -0.04 10.20 10.09 1ds8R1 TRP 142 HE3 0.19 0.08 0.07 -0.04 7.59 7.88 1ds8R1 TRP 142 HZ2 0.06 0.02 0.01 -0.04 7.44 7.49 1ds8R1 TRP 142 HZ3 0.06 0.03 0.12 -0.04 7.13 7.30 1ds8R1 TRP 142 HH2 0.05 -0.06 0.00 -0.04 7.19 7.14 1ds8R1 GLY 143 H -0.07 0.02 -0.46 -0.55 8.43 7.38 1ds8R1 GLY 143 HA2 -0.13 0.15 0.24 -0.51 4.01 3.76 1ds8R1 GLY 143 HA3 -0.16 -0.15 0.16 -0.51 4.01 3.35 1ds8R1 TYR 144 H -0.01 0.27 -0.47 -0.55 8.29 7.53 1ds8R1 TYR 144 HA 0.22 0.05 0.46 -0.75 4.56 4.55 1ds8R1 TYR 144 HB2 0.11 0.08 0.02 -0.04 3.06 3.22 1ds8R1 TYR 144 HB3 0.21 0.00 0.02 -0.04 2.98 3.17 1ds8R1 TYR 144 HD2 0.08 0.04 -0.02 -0.04 7.15 7.21 1ds8R1 TYR 144 HE2 0.04 0.07 -0.10 -0.04 6.85 6.82 1ds8R1 ALA 145 H 0.05 0.29 -0.43 -0.55 8.40 7.76 1ds8R1 ALA 145 HA 0.11 0.21 0.51 -0.75 4.34 4.43 1ds8R1 ALA 145 HB3 -0.10 -0.03 0.14 -0.04 1.41 1.38 1ds8R1 PHE 146 H -0.46 0.05 0.09 -0.55 8.34 7.47 1ds8R1 PHE 146 HA -1.30 0.23 0.81 -0.75 4.62 3.60 1ds8R1 PHE 146 HB2 -0.88 -0.01 0.12 -0.04 3.15 2.34 1ds8R1 PHE 146 HB3 -3.02 0.02 0.02 -0.04 3.06 0.04 1ds8R1 PHE 146 HD2 -0.30 0.16 -0.10 -0.04 7.28 7.00 1ds8R1 PHE 146 HE2 0.10 -0.04 -0.06 -0.04 7.38 7.33 1ds8R1 PHE 146 HZ 0.28 -0.06 -0.05 -0.04 7.32 7.45 1ds8R1 PRO 147 HA -0.49 0.25 0.66 -0.51 4.44 4.35 1ds8R1 PRO 147 HB2 -0.74 -0.07 -0.28 -0.04 2.28 1.16 1ds8R1 PRO 147 HB3 -0.79 0.05 -0.05 -0.04 2.02 1.20 1ds8R1 PRO 147 HG2 0.03 -0.14 -0.28 -0.04 2.03 1.60 1ds8R1 PRO 147 HG3 -0.06 0.06 -0.11 -0.04 2.03 1.88 1ds8R1 PRO 147 HD2 0.08 0.03 0.20 -0.04 3.68 3.95 1ds8R1 PRO 147 HD3 -0.01 0.26 0.15 -0.04 3.65 4.02 1ds8R1 TYR 148 H -0.16 0.58 0.23 -0.55 8.29 8.39 1ds8R1 TYR 148 HA 0.04 0.13 0.70 -0.75 4.56 4.68 1ds8R1 TYR 148 HB2 0.02 -0.07 0.25 -0.04 3.06 3.22 1ds8R1 TYR 148 HB3 -0.03 -0.01 0.05 -0.04 2.98 2.95 1ds8R1 TYR 148 HD2 -0.10 -0.00 -0.13 -0.04 7.15 6.88 1ds8R1 TYR 148 HE2 -0.81 -0.01 -0.09 -0.04 6.85 5.90 1ds8R1 GLY 149 H 0.15 0.41 0.07 -0.55 8.43 8.51 1ds8R1 GLY 149 HA2 0.09 0.26 0.60 -0.51 4.01 4.45 1ds8R1 GLY 149 HA3 0.10 0.03 0.32 -0.51 4.01 3.96 1ds8R1 ILE 150 H 0.07 0.35 0.13 -0.55 8.25 8.24 1ds8R1 ILE 150 HA -0.01 0.05 0.35 -0.75 4.18 3.81 1ds8R1 ILE 150 HB -0.05 0.06 0.16 -0.04 1.89 2.02 1ds8R1 ILE 150 HG12 -0.08 -0.02 0.05 -0.04 1.49 1.39 1ds8R1 ILE 150 HG13 0.00 0.06 0.11 -0.04 1.21 1.35 1ds8R1 ILE 150 HG23 -0.75 -0.01 -0.11 -0.04 0.93 0.02 1ds8R1 ILE 150 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.75 1ds8R1 TRP 151 H 0.25 0.20 -0.07 -0.55 7.97 7.80 1ds8R1 TRP 151 HA 0.07 0.19 0.90 -0.75 4.62 5.02 1ds8R1 TRP 151 HB2 0.08 0.11 0.09 -0.04 3.23 3.48 1ds8R1 TRP 151 HB3 0.06 -0.01 0.05 -0.04 3.23 3.29 1ds8R1 TRP 151 HD1 0.07 0.22 0.12 -0.04 7.22 7.59 1ds8R1 TRP 151 HE1 0.05 -0.04 -0.01 -0.04 10.20 10.17 1ds8R1 TRP 151 HE3 0.03 -0.03 0.06 -0.04 7.59 7.60 1ds8R1 TRP 151 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 1ds8R1 TRP 151 HZ3 0.02 -0.00 0.00 -0.04 7.13 7.12 1ds8R1 TRP 151 HH2 0.03 0.00 -0.01 -0.04 7.19 7.17 1ds8R1 THR 152 H 0.27 0.10 -0.13 -0.55 8.28 7.97 1ds8R1 THR 152 HA 0.24 0.06 0.39 -0.75 4.39 4.32 1ds8R1 THR 152 HB 0.05 0.04 -0.06 -0.04 4.32 4.31 1ds8R1 THR 152 HG23 0.22 0.02 -0.02 -0.04 1.22 1.40 1ds8R1 HIS 153 H 0.37 0.61 -0.20 -0.55 8.41 8.63 1ds8R1 HIS 153 HA 0.25 0.09 0.52 -0.75 4.63 4.74 1ds8R1 HIS 153 HB2 0.13 -0.02 0.13 -0.04 3.26 3.46 1ds8R1 HIS 153 HB3 0.22 0.11 0.18 -0.04 3.20 3.67 1ds8R1 HIS 153 HD2 -0.19 -0.03 -0.07 -0.04 6.97 6.64 1ds8R1 HIS 153 HE1 -0.16 -0.01 0.07 -0.04 7.75 7.61 1ds8R1 LEU 154 H -0.03 0.29 -0.48 -0.55 8.37 7.61 1ds8R1 LEU 154 HA -0.13 0.06 0.55 -0.75 4.35 4.08 1ds8R1 LEU 154 HB2 0.14 0.19 0.19 -0.04 1.64 2.13 1ds8R1 LEU 154 HB3 0.06 -0.06 0.05 -0.04 1.64 1.66 1ds8R1 LEU 154 HG -0.33 0.18 0.17 -0.04 1.64 1.61 1ds8R1 LEU 154 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 1ds8R1 LEU 154 HD23 -0.49 -0.03 -0.06 -0.04 0.89 0.28 1ds8R1 ASP 155 H 0.19 0.39 -0.06 -0.55 8.40 8.37 1ds8R1 ASP 155 HA 0.13 -0.00 0.41 -0.75 4.63 4.41 1ds8R1 ASP 155 HB2 0.23 0.22 0.19 -0.04 2.71 3.30 1ds8R1 ASP 155 HB3 0.16 -0.03 0.02 -0.04 2.70 2.81 1ds8R1 TRP 156 H 0.37 0.46 -0.20 -0.55 7.97 8.05 1ds8R1 TRP 156 HA 0.10 0.04 0.39 -0.75 4.62 4.40 1ds8R1 TRP 156 HB2 0.15 0.02 0.15 -0.04 3.23 3.51 1ds8R1 TRP 156 HB3 0.14 0.12 0.17 -0.04 3.23 3.62 1ds8R1 TRP 156 HD1 0.13 -0.01 0.03 -0.04 7.22 7.32 1ds8R1 TRP 156 HE1 0.16 0.30 -0.22 -0.04 10.20 10.40 1ds8R1 TRP 156 HE3 0.00 0.06 -0.12 -0.04 7.59 7.49 1ds8R1 TRP 156 HZ2 0.18 0.24 0.01 -0.04 7.44 7.82 1ds8R1 TRP 156 HZ3 -0.05 -0.06 -0.03 -0.04 7.13 6.94 1ds8R1 TRP 156 HH2 0.10 -0.02 -0.02 -0.04 7.19 7.21 1ds8R1 VAL 157 H 0.29 0.41 -0.23 -0.55 8.24 8.15 1ds8R1 VAL 157 HA -0.30 0.04 0.41 -0.75 4.13 3.53 1ds8R1 VAL 157 HB 0.02 0.10 0.22 -0.04 2.12 2.42 1ds8R1 VAL 157 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.75 1ds8R1 VAL 157 HG23 0.25 0.08 0.09 -0.04 0.95 1.33 1ds8R1 SER 158 H 0.00 0.62 -0.11 -0.55 8.46 8.43 1ds8R1 SER 158 HA -0.10 -0.03 0.44 -0.75 4.49 4.04 1ds8R1 SER 158 HB2 0.07 0.06 0.15 -0.04 3.95 4.18 1ds8R1 SER 158 HB3 0.09 0.07 0.18 -0.04 3.93 4.23 1ds8R1 ASN 159 H -0.02 0.85 0.05 -0.55 8.53 8.87 1ds8R1 ASN 159 HA 0.04 -0.04 0.36 -0.75 4.76 4.37 1ds8R1 ASN 159 HB2 -0.07 0.08 0.12 -0.04 2.88 2.97 1ds8R1 ASN 159 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.70 1ds8R1 ASN 159 HD21 0.09 -0.11 -0.04 -0.04 7.03 6.93 1ds8R1 ASN 159 HD22 0.10 0.00 -0.18 -0.04 7.74 7.62 1ds8R1 THR 160 H -0.46 0.71 -0.17 -0.55 8.28 7.81 1ds8R1 THR 160 HA -0.25 0.03 0.43 -0.75 4.39 3.86 1ds8R1 THR 160 HB -0.94 -0.02 0.15 -0.04 4.32 3.47 1ds8R1 THR 160 HG23 -0.36 -0.02 -0.04 -0.04 1.22 0.76 1ds8R1 GLY 161 H -0.40 0.64 -0.07 -0.55 8.43 8.05 1ds8R1 GLY 161 HA2 -0.69 -0.02 0.41 -0.51 4.01 3.20 1ds8R1 GLY 161 HA3 -0.45 -0.01 0.38 -0.51 4.01 3.43 1ds8R1 TYR 162 H -0.10 0.67 0.02 -0.55 8.29 8.34 1ds8R1 TYR 162 HA 0.08 0.37 0.58 -0.75 4.56 4.83 1ds8R1 TYR 162 HB2 -0.03 0.12 0.11 -0.04 3.06 3.22 1ds8R1 TYR 162 HB3 -0.00 -0.08 0.09 -0.04 2.98 2.94 1ds8R1 TYR 162 HD2 0.01 0.05 -0.02 -0.04 7.15 7.16 1ds8R1 TYR 162 HE2 0.01 -0.06 -0.02 -0.04 6.85 6.74 1ds8R1 THR 163 H -0.01 0.43 -0.58 -0.55 8.28 7.57 1ds8R1 THR 163 HA -0.13 -0.04 0.42 -0.75 4.39 3.88 1ds8R1 THR 163 HB -0.47 0.23 0.12 -0.04 4.32 4.16 1ds8R1 THR 163 HG23 -0.51 -0.03 0.05 -0.04 1.22 0.70 1ds8R1 TYR 164 H 0.23 0.48 -0.50 -0.55 8.29 7.95 1ds8R1 TYR 164 HA 0.16 0.21 0.76 -0.75 4.56 4.94 1ds8R1 TYR 164 HB2 0.63 0.05 0.05 -0.04 3.06 3.74 1ds8R1 TYR 164 HB3 0.28 -0.17 0.20 -0.04 2.98 3.25 1ds8R1 TYR 164 HD2 0.09 0.21 -0.05 -0.04 7.15 7.37 1ds8R1 TYR 164 HE2 -0.01 0.01 0.03 -0.04 6.85 6.84 1ds8R1 GLY 165 H 0.20 0.63 -0.24 -0.55 8.43 8.47 1ds8R1 GLY 165 HA2 0.23 0.07 0.32 -0.51 4.01 4.12 1ds8R1 GLY 165 HA3 0.25 -0.07 0.61 -0.51 4.01 4.29 1ds8R1 ASN 166 H 0.29 0.09 0.17 -0.55 8.53 8.53 1ds8R1 ASN 166 HA 0.08 0.15 0.67 -0.75 4.76 4.89 1ds8R1 ASN 166 HB2 0.23 0.06 0.12 -0.04 2.88 3.25 1ds8R1 ASN 166 HB3 0.44 -0.03 0.21 -0.04 2.79 3.37 1ds8R1 ASN 166 HD21 0.24 0.03 -0.01 -0.04 7.03 7.26 1ds8R1 ASN 166 HD22 0.24 0.04 0.01 -0.04 7.74 7.99 1ds8R1 PHE 167 H 0.02 0.26 0.06 -0.55 8.34 8.12 1ds8R1 PHE 167 HA 0.10 0.12 0.28 -0.75 4.62 4.37 1ds8R1 PHE 167 HB2 -0.20 0.07 0.12 -0.04 3.15 3.10 1ds8R1 PHE 167 HB3 -0.40 -0.02 -0.02 -0.04 3.06 2.58 1ds8R1 PHE 167 HD2 -0.27 0.05 0.01 -0.04 7.28 7.02 1ds8R1 PHE 167 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.33 1ds8R1 PHE 167 HZ -0.00 0.11 0.00 -0.04 7.32 7.39 1ds8R1 HIS 168 H -0.11 0.03 -0.49 -0.55 8.41 7.30 1ds8R1 HIS 168 HA -0.08 0.07 0.29 -0.75 4.63 4.15 1ds8R1 HIS 168 HB2 -0.20 -0.02 -0.04 -0.04 3.26 2.96 1ds8R1 HIS 168 HB3 -0.27 0.04 -0.06 -0.04 3.20 2.86 1ds8R1 HIS 168 HD2 0.09 0.02 -0.06 -0.04 6.97 6.97 1ds8R1 HIS 168 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 1ds8R1 TYR 169 H 0.18 0.36 -0.42 -0.55 8.29 7.85 1ds8R1 TYR 169 HA 0.09 0.11 0.40 -0.75 4.56 4.40 1ds8R1 TYR 169 HB2 0.29 0.04 -0.08 -0.04 3.06 3.27 1ds8R1 TYR 169 HB3 0.51 0.05 -0.28 -0.04 2.98 3.23 1ds8R1 TYR 169 HD2 -0.11 0.10 0.06 -0.04 7.15 7.16 1ds8R1 TYR 169 HE2 -0.09 0.00 0.01 -0.04 6.85 6.73 1ds8R1 ASN 170 H -0.61 0.60 -0.33 -0.55 8.53 7.64 1ds8R1 ASN 170 HA -2.40 0.09 0.51 -0.75 4.76 2.20 1ds8R1 ASN 170 HB2 -2.42 0.08 0.17 -0.04 2.88 0.67 1ds8R1 ASN 170 HB3 -1.12 0.01 0.20 -0.04 2.79 1.84 1ds8R1 ASN 170 HD21 -0.41 0.41 0.20 -0.04 7.03 7.19 1ds8R1 ASN 170 HD22 -1.19 0.04 0.07 -0.04 7.74 6.62 1ds8R1 PRO 171 HA -0.02 0.09 0.43 -0.51 4.44 4.43 1ds8R1 PRO 171 HB2 -0.52 0.01 0.01 -0.04 2.28 1.74 1ds8R1 PRO 171 HB3 -0.81 0.07 0.13 -0.04 2.02 1.37 1ds8R1 PRO 171 HG2 -1.08 -0.06 0.13 -0.04 2.03 0.97 1ds8R1 PRO 171 HG3 -2.51 0.07 0.10 -0.04 2.03 -0.35 1ds8R1 PRO 171 HD2 -2.19 0.05 0.31 -0.04 3.68 1.81 1ds8R1 PRO 171 HD3 -1.09 0.32 0.33 -0.04 3.65 3.17 1ds8R1 ALA 172 H -0.60 0.19 -0.12 -0.55 8.40 7.32 1ds8R1 ALA 172 HA -0.09 0.06 0.46 -0.75 4.34 4.02 1ds8R1 ALA 172 HB3 -0.14 0.04 0.03 -0.04 1.41 1.29 1ds8R1 HIS 173 H -0.32 0.12 -0.33 -0.55 8.41 7.33 1ds8R1 HIS 173 HA -0.08 0.04 0.38 -0.75 4.63 4.22 1ds8R1 HIS 173 HB2 -0.45 -0.03 0.10 -0.04 3.26 2.84 1ds8R1 HIS 173 HB3 -0.39 0.31 0.11 -0.04 3.20 3.19 1ds8R1 HIS 173 HD2 -0.06 0.06 -0.19 -0.04 6.97 6.74 1ds8R1 HIS 173 HE1 0.14 0.00 -0.05 -0.04 7.75 7.80 1ds8R1 MET 174 H -0.13 0.42 -0.24 -0.55 8.47 7.97 1ds8R1 MET 174 HA -0.14 0.02 0.41 -0.75 4.52 4.07 1ds8R1 MET 174 HB2 -0.06 0.13 0.14 -0.04 2.15 2.32 1ds8R1 MET 174 HB3 -0.10 -0.07 -0.00 -0.04 2.03 1.82 1ds8R1 MET 174 HG2 -0.11 -0.01 0.04 -0.04 2.63 2.51 1ds8R1 MET 174 HG3 -0.05 0.26 -0.03 -0.04 2.56 2.69 1ds8R1 MET 174 HE3 -0.26 0.02 -0.07 -0.04 2.10 1.75 1ds8R1 ILE 175 H -0.17 0.44 -0.12 -0.55 8.25 7.85 1ds8R1 ILE 175 HA -0.29 0.01 0.42 -0.75 4.18 3.56 1ds8R1 ILE 175 HB -0.46 0.13 0.18 -0.04 1.89 1.69 1ds8R1 ILE 175 HG12 -0.25 -0.05 0.04 -0.04 1.49 1.19 1ds8R1 ILE 175 HG13 -0.18 0.16 0.13 -0.04 1.21 1.27 1ds8R1 ILE 175 HG23 -0.88 -0.02 -0.07 -0.04 0.93 -0.08 1ds8R1 ILE 175 HD13 -0.20 -0.02 -0.01 -0.04 0.88 0.60 1ds8R1 ALA 176 H -0.08 0.61 -0.18 -0.55 8.40 8.21 1ds8R1 ALA 176 HA 0.20 0.00 0.41 -0.75 4.34 4.20 1ds8R1 ALA 176 HB3 0.09 0.04 -0.02 -0.04 1.41 1.48 1ds8R1 ILE 177 H -0.19 0.59 -0.21 -0.55 8.25 7.89 1ds8R1 ILE 177 HA -0.17 -0.03 0.42 -0.75 4.18 3.65 1ds8R1 ILE 177 HB -0.30 0.15 0.19 -0.04 1.89 1.89 1ds8R1 ILE 177 HG12 -0.37 -0.08 0.03 -0.04 1.49 1.03 1ds8R1 ILE 177 HG13 -0.49 0.20 0.08 -0.04 1.21 0.96 1ds8R1 ILE 177 HG23 -0.83 -0.03 -0.10 -0.04 0.93 -0.07 1ds8R1 ILE 177 HD13 -0.16 -0.02 -0.05 -0.04 0.88 0.61 1ds8R1 SER 178 H -0.22 0.57 -0.17 -0.55 8.46 8.09 1ds8R1 SER 178 HA -0.10 -0.02 0.42 -0.75 4.49 4.03 1ds8R1 SER 178 HB2 -0.39 0.22 0.23 -0.04 3.95 3.97 1ds8R1 SER 178 HB3 -0.38 -0.08 -0.02 -0.04 3.93 3.41 1ds8R1 PHE 179 H -0.12 0.56 -0.13 -0.55 8.34 8.10 1ds8R1 PHE 179 HA -0.05 -0.04 0.46 -0.75 4.62 4.24 1ds8R1 PHE 179 HB2 -0.16 0.15 0.17 -0.04 3.15 3.27 1ds8R1 PHE 179 HB3 -0.17 0.12 0.07 -0.04 3.06 3.04 1ds8R1 PHE 179 HD2 -0.08 0.01 -0.08 -0.04 7.28 7.09 1ds8R1 PHE 179 HE2 -0.20 -0.03 -0.06 -0.04 7.38 7.04 1ds8R1 PHE 179 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1ds8R1 PHE 180 H 0.05 0.62 -0.04 -0.55 8.34 8.41 1ds8R1 PHE 180 HA 0.07 -0.02 0.41 -0.75 4.62 4.33 1ds8R1 PHE 180 HB2 -0.20 0.12 0.20 -0.04 3.15 3.23 1ds8R1 PHE 180 HB3 -0.03 -0.05 -0.01 -0.04 3.06 2.94 1ds8R1 PHE 180 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.16 1ds8R1 PHE 180 HE2 0.02 0.00 -0.06 -0.04 7.38 7.29 1ds8R1 PHE 180 HZ 0.04 -0.02 -0.10 -0.04 7.32 7.20 1ds8R1 PHE 181 H 0.05 0.72 -0.10 -0.55 8.34 8.46 1ds8R1 PHE 181 HA 0.07 0.00 0.47 -0.75 4.62 4.41 1ds8R1 PHE 181 HB2 -0.01 0.12 0.20 -0.04 3.15 3.43 1ds8R1 PHE 181 HB3 0.00 -0.06 -0.01 -0.04 3.06 2.95 1ds8R1 PHE 181 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.16 1ds8R1 PHE 181 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 1ds8R1 PHE 181 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 1ds8R1 THR 182 H 0.13 0.89 0.08 -0.55 8.28 8.83 1ds8R1 THR 182 HA 0.08 -0.01 0.43 -0.75 4.39 4.13 1ds8R1 THR 182 HB 0.05 0.06 0.12 -0.04 4.32 4.51 1ds8R1 THR 182 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.15 1ds8R1 ASN 183 H 0.13 0.69 -0.29 -0.55 8.53 8.52 1ds8R1 ASN 183 HA 0.07 -0.04 0.41 -0.75 4.76 4.45 1ds8R1 ASN 183 HB2 0.06 0.03 -0.01 -0.04 2.88 2.92 1ds8R1 ASN 183 HB3 0.12 0.18 0.16 -0.04 2.79 3.20 1ds8R1 ASN 183 HD21 0.08 -0.05 -0.08 -0.04 7.03 6.94 1ds8R1 ASN 183 HD22 0.13 0.08 -0.13 -0.04 7.74 7.79 1ds8R1 ALA 184 H 0.16 0.56 -0.07 -0.55 8.40 8.51 1ds8R1 ALA 184 HA 0.09 -0.02 0.44 -0.75 4.34 4.09 1ds8R1 ALA 184 HB3 0.13 0.04 0.12 -0.04 1.41 1.66 1ds8R1 LEU 185 H 0.10 0.53 -0.28 -0.55 8.37 8.17 1ds8R1 LEU 185 HA 0.06 0.01 0.47 -0.75 4.35 4.14 1ds8R1 LEU 185 HB2 0.05 -0.00 0.10 -0.04 1.64 1.74 1ds8R1 LEU 185 HB3 0.07 0.15 0.24 -0.04 1.64 2.06 1ds8R1 LEU 185 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 1ds8R1 LEU 185 HD13 0.07 -0.03 -0.00 -0.04 0.93 0.94 1ds8R1 LEU 185 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1ds8R1 ALA 186 H 0.07 0.69 -0.01 -0.55 8.40 8.61 1ds8R1 ALA 186 HA 0.06 -0.01 0.46 -0.75 4.34 4.10 1ds8R1 ALA 186 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1ds8R1 LEU 187 H 0.06 0.74 -0.07 -0.55 8.37 8.56 1ds8R1 LEU 187 HA 0.08 -0.03 0.44 -0.75 4.35 4.09 1ds8R1 LEU 187 HB2 0.06 0.04 0.11 -0.04 1.64 1.80 1ds8R1 LEU 187 HB3 0.07 0.10 0.15 -0.04 1.64 1.92 1ds8R1 LEU 187 HG 0.06 -0.01 -0.16 -0.04 1.64 1.48 1ds8R1 LEU 187 HD13 0.08 -0.02 0.05 -0.04 0.93 0.99 1ds8R1 LEU 187 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 1ds8R1 ALA 188 H 0.06 0.54 -0.23 -0.55 8.40 8.23 1ds8R1 ALA 188 HA 0.04 0.01 0.44 -0.75 4.34 4.08 1ds8R1 ALA 188 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 1ds8R1 LEU 189 H 0.09 0.55 -0.06 -0.55 8.37 8.41 1ds8R1 LEU 189 HA 0.15 0.01 0.40 -0.75 4.35 4.16 1ds8R1 LEU 189 HB2 0.12 0.14 0.25 -0.04 1.64 2.10 1ds8R1 LEU 189 HB3 0.09 -0.06 0.00 -0.04 1.64 1.64 1ds8R1 LEU 189 HG 0.71 -0.05 0.01 -0.04 1.64 2.27 1ds8R1 LEU 189 HD13 0.21 -0.00 0.01 -0.04 0.93 1.10 1ds8R1 LEU 189 HD23 0.21 0.03 -0.06 -0.04 0.89 1.03 1ds8R1 HIS 190 H 0.10 0.87 -0.07 -0.55 8.41 8.77 1ds8R1 HIS 190 HA -0.09 -0.06 0.38 -0.75 4.63 4.11 1ds8R1 HIS 190 HB2 -0.12 -0.00 0.09 -0.04 3.26 3.19 1ds8R1 HIS 190 HB3 -0.06 0.11 0.15 -0.04 3.20 3.35 1ds8R1 HIS 190 HD2 -0.06 0.04 -0.07 -0.04 6.97 6.84 1ds8R1 HIS 190 HE1 -0.08 -0.04 -0.00 -0.04 7.75 7.59 1ds8R1 GLY 191 H 0.01 0.66 -0.10 -0.55 8.43 8.46 1ds8R1 GLY 191 HA2 -0.19 -0.04 0.41 -0.51 4.01 3.68 1ds8R1 GLY 191 HA3 -0.05 0.09 0.34 -0.51 4.01 3.88 1ds8R1 ALA 192 H -0.01 0.69 -0.13 -0.55 8.40 8.40 1ds8R1 ALA 192 HA -0.05 0.00 0.41 -0.75 4.34 3.95 1ds8R1 ALA 192 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1ds8R1 LEU 193 H -0.02 0.68 -0.07 -0.55 8.37 8.40 1ds8R1 LEU 193 HA -0.11 0.03 0.39 -0.75 4.35 3.91 1ds8R1 LEU 193 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 1ds8R1 LEU 193 HB3 -0.03 0.02 0.14 -0.04 1.64 1.73 1ds8R1 LEU 193 HG 0.02 -0.07 -0.14 -0.04 1.64 1.42 1ds8R1 LEU 193 HD13 0.14 0.00 0.07 -0.04 0.93 1.10 1ds8R1 LEU 193 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1ds8R1 VAL 194 H -0.18 0.56 -0.04 -0.55 8.24 8.04 1ds8R1 VAL 194 HA -0.07 -0.04 0.37 -0.75 4.13 3.64 1ds8R1 VAL 194 HB -0.21 0.12 0.16 -0.04 2.12 2.16 1ds8R1 VAL 194 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1ds8R1 VAL 194 HG23 -0.26 0.01 0.06 -0.04 0.95 0.72 1ds8R1 LEU 195 H -0.10 0.55 -0.10 -0.55 8.37 8.17 1ds8R1 LEU 195 HA -0.06 -0.02 0.36 -0.75 4.35 3.87 1ds8R1 LEU 195 HB2 -0.06 0.12 0.14 -0.04 1.64 1.80 1ds8R1 LEU 195 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1ds8R1 LEU 195 HG -0.07 0.07 0.11 -0.04 1.64 1.71 1ds8R1 LEU 195 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1ds8R1 LEU 195 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 1ds8R1 SER 196 H -0.10 0.63 -0.22 -0.55 8.46 8.22 1ds8R1 SER 196 HA -0.09 0.12 0.35 -0.75 4.49 4.12 1ds8R1 SER 196 HB2 -0.18 -0.08 0.05 -0.04 3.95 3.70 1ds8R1 SER 196 HB3 -0.16 0.08 0.10 -0.04 3.93 3.91 1ds8R1 ALA 197 H -0.08 0.43 -0.33 -0.55 8.40 7.87 1ds8R1 ALA 197 HA -0.08 0.03 0.60 -0.75 4.34 4.13 1ds8R1 ALA 197 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 1ds8R1 ALA 198 H -0.05 0.53 0.02 -0.55 8.40 8.34 1ds8R1 ALA 198 HA -0.04 0.02 0.53 -0.75 4.34 4.09 1ds8R1 ALA 198 HB3 -0.04 -0.02 0.07 -0.04 1.41 1.38 1ds8R1 ASN 199 H -0.06 0.36 -0.44 -0.55 8.53 7.85 1ds8R1 ASN 199 HA -0.04 0.13 0.83 -0.75 4.76 4.93 1ds8R1 ASN 199 HB2 -0.04 0.11 0.15 -0.04 2.88 3.06 1ds8R1 ASN 199 HB3 -0.03 -0.06 0.12 -0.04 2.79 2.78 1ds8R1 ASN 199 HD21 -0.03 -0.08 -0.09 -0.04 7.03 6.79 1ds8R1 ASN 199 HD22 -0.04 0.17 0.03 -0.04 7.74 7.86 1ds8R1 PRO 200 HA -0.06 0.12 0.45 -0.51 4.44 4.44 1ds8R1 PRO 200 HB2 -0.06 -0.09 0.05 -0.04 2.28 2.14 1ds8R1 PRO 200 HB3 -0.09 -0.00 0.11 -0.04 2.02 2.00 1ds8R1 PRO 200 HG2 -0.05 0.05 -0.33 -0.04 2.03 1.66 1ds8R1 PRO 200 HG3 -0.07 0.22 -0.46 -0.04 2.03 1.68 1ds8R1 PRO 200 HD2 -0.04 0.13 -0.19 -0.04 3.68 3.54 1ds8R1 PRO 200 HD3 -0.06 0.22 -0.33 -0.04 3.65 3.44 1ds8R1 GLU 201 H -0.04 0.05 0.12 -0.55 8.60 8.19 1ds8R1 GLU 201 HA -0.02 0.02 0.40 -0.75 4.29 3.94 1ds8R1 GLU 201 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 1ds8R1 GLU 201 HB3 -0.01 0.01 0.08 -0.04 1.99 2.02 1ds8R1 GLU 201 HG2 -0.02 0.03 0.08 -0.04 2.34 2.39 1ds8R1 GLU 201 HG3 -0.02 -0.02 0.14 -0.04 2.34 2.39 1ds8R1 LYS 202 H -0.02 0.06 0.16 -0.55 8.42 8.07 1ds8R1 LYS 202 HA -0.02 0.06 0.37 -0.75 4.32 3.97 1ds8R1 LYS 202 HB2 -0.01 0.02 0.16 -0.04 1.87 1.99 1ds8R1 LYS 202 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1ds8R1 LYS 202 HG2 -0.01 0.04 -0.18 -0.04 1.46 1.26 1ds8R1 LYS 202 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1ds8R1 LYS 202 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1ds8R1 LYS 202 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1ds8R1 LYS 202 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1ds8R1 LYS 202 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ds8R1 GLY 203 H -0.02 0.14 0.14 -0.55 8.43 8.16 1ds8R1 GLY 203 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.81 1ds8R1 GLY 203 HA3 -0.01 0.08 0.56 -0.51 4.01 4.13 1ds8R1 LYS 204 H -0.02 0.57 -0.32 -0.55 8.42 8.09 1ds8R1 LYS 204 HA -0.02 0.05 0.64 -0.75 4.32 4.24 1ds8R1 LYS 204 HB2 -0.03 0.19 -0.02 -0.04 1.87 1.96 1ds8R1 LYS 204 HB3 -0.04 0.01 0.04 -0.04 1.79 1.76 1ds8R1 LYS 204 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.34 1ds8R1 LYS 204 HG3 -0.02 0.08 -0.12 -0.04 1.46 1.36 1ds8R1 LYS 204 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.57 1ds8R1 LYS 204 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1ds8R1 LYS 204 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1ds8R1 LYS 204 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1ds8R1 GLU 205 H -0.03 0.04 0.13 -0.55 8.60 8.19 1ds8R1 GLU 205 HA -0.03 0.07 0.52 -0.75 4.29 4.10 1ds8R1 GLU 205 HB2 -0.04 -0.04 0.05 -0.04 2.09 2.03 1ds8R1 GLU 205 HB3 -0.03 0.05 0.06 -0.04 1.99 2.03 1ds8R1 GLU 205 HG2 -0.01 0.02 0.04 -0.04 2.34 2.34 1ds8R1 GLU 205 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1ds8R1 MET 206 H -0.04 0.04 0.16 -0.55 8.47 8.09 1ds8R1 MET 206 HA -0.06 0.16 0.45 -0.75 4.52 4.31 1ds8R1 MET 206 HB2 -0.03 -0.03 0.20 -0.04 2.15 2.25 1ds8R1 MET 206 HB3 -0.03 -0.10 0.15 -0.04 2.03 2.01 1ds8R1 MET 206 HG2 -0.04 0.15 -0.02 -0.04 2.63 2.68 1ds8R1 MET 206 HG3 -0.04 0.12 0.20 -0.04 2.56 2.80 1ds8R1 MET 206 HE3 -0.02 -0.02 0.03 -0.04 2.10 2.05 1ds8R1 ARG 207 H -0.11 0.59 0.34 -0.55 8.46 8.73 1ds8R1 ARG 207 HA -0.36 0.02 0.54 -0.75 4.34 3.79 1ds8R1 ARG 207 HB2 -0.14 0.24 0.32 -0.04 1.90 2.28 1ds8R1 ARG 207 HB3 -0.15 -0.11 0.12 -0.04 1.80 1.62 1ds8R1 ARG 207 HG2 -0.22 0.02 0.09 -0.04 1.67 1.52 1ds8R1 ARG 207 HG3 -1.11 -0.15 0.12 -0.04 1.67 0.49 1ds8R1 ARG 207 HD2 -0.31 0.07 -0.12 -0.04 3.22 2.82 1ds8R1 ARG 207 HD3 -0.17 0.10 0.10 -0.04 3.22 3.20 1ds8R1 THR 208 H 0.21 0.03 0.22 -0.55 8.28 8.19 1ds8R1 THR 208 HA 0.06 0.36 0.92 -0.75 4.39 4.98 1ds8R1 THR 208 HB 0.09 0.04 0.18 -0.04 4.32 4.59 1ds8R1 THR 208 HG23 0.11 0.06 -0.04 -0.04 1.22 1.31 1ds8R1 PRO 209 HA 0.05 0.11 0.44 -0.51 4.44 4.52 1ds8R1 PRO 209 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1ds8R1 PRO 209 HB3 0.03 -0.00 0.12 -0.04 2.02 2.13 1ds8R1 PRO 209 HG2 0.02 0.09 0.10 -0.04 2.03 2.20 1ds8R1 PRO 209 HG3 0.03 0.10 0.10 -0.04 2.03 2.21 1ds8R1 PRO 209 HD2 0.04 0.11 0.24 -0.04 3.68 4.03 1ds8R1 PRO 209 HD3 0.04 0.28 0.25 -0.04 3.65 4.17 1ds8R1 ASP 210 H 0.06 0.16 -0.30 -0.55 8.40 7.77 1ds8R1 ASP 210 HA -0.01 0.08 0.44 -0.75 4.63 4.39 1ds8R1 ASP 210 HB2 -0.08 0.01 0.03 -0.04 2.71 2.62 1ds8R1 ASP 210 HB3 -0.10 0.07 0.01 -0.04 2.70 2.64 1ds8R1 HIS 211 H 0.18 0.28 -0.21 -0.55 8.41 8.11 1ds8R1 HIS 211 HA 0.05 0.08 0.52 -0.75 4.63 4.53 1ds8R1 HIS 211 HB2 0.02 0.19 0.17 -0.04 3.26 3.60 1ds8R1 HIS 211 HB3 0.04 0.07 0.05 -0.04 3.20 3.31 1ds8R1 HIS 211 HD2 0.03 0.05 0.04 -0.04 6.97 7.04 1ds8R1 HIS 211 HE1 0.01 0.07 0.04 -0.04 7.75 7.82 1ds8R1 GLU 212 H 0.13 0.24 -0.26 -0.55 8.60 8.16 1ds8R1 GLU 212 HA 0.16 0.11 0.39 -0.75 4.29 4.19 1ds8R1 GLU 212 HB2 0.06 0.18 0.20 -0.04 2.09 2.50 1ds8R1 GLU 212 HB3 0.07 -0.06 -0.03 -0.04 1.99 1.93 1ds8R1 GLU 212 HG2 0.03 0.12 -0.07 -0.04 2.34 2.37 1ds8R1 GLU 212 HG3 0.05 0.06 -0.04 -0.04 2.34 2.37 1ds8R1 ASP 213 H 0.06 0.46 -0.12 -0.55 8.40 8.25 1ds8R1 ASP 213 HA 0.05 -0.04 0.37 -0.75 4.63 4.26 1ds8R1 ASP 213 HB2 0.01 0.13 0.15 -0.04 2.71 2.96 1ds8R1 ASP 213 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 1ds8R1 THR 214 H 0.05 0.54 -0.14 -0.55 8.28 8.19 1ds8R1 THR 214 HA 0.02 0.01 0.38 -0.75 4.39 4.05 1ds8R1 THR 214 HB 0.05 0.06 0.15 -0.04 4.32 4.55 1ds8R1 THR 214 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1ds8R1 PHE 215 H 0.25 0.64 -0.21 -0.55 8.34 8.46 1ds8R1 PHE 215 HA 0.03 0.02 0.36 -0.75 4.62 4.28 1ds8R1 PHE 215 HB2 0.08 0.04 0.13 -0.04 3.15 3.35 1ds8R1 PHE 215 HB3 0.13 0.12 0.21 -0.04 3.06 3.48 1ds8R1 PHE 215 HD2 0.19 -0.01 -0.03 -0.04 7.28 7.39 1ds8R1 PHE 215 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1ds8R1 PHE 215 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 1ds8R1 PHE 216 H 0.36 0.48 -0.07 -0.55 8.34 8.56 1ds8R1 PHE 216 HA -0.29 0.04 0.48 -0.75 4.62 4.10 1ds8R1 PHE 216 HB2 0.07 0.07 0.19 -0.04 3.15 3.44 1ds8R1 PHE 216 HB3 -0.03 0.19 0.10 -0.04 3.06 3.27 1ds8R1 PHE 216 HD2 0.22 0.09 0.04 -0.04 7.28 7.59 1ds8R1 PHE 216 HE2 0.15 0.02 -0.01 -0.04 7.38 7.49 1ds8R1 PHE 216 HZ 0.08 0.00 -0.01 -0.04 7.32 7.36 1ds8R1 ARG 217 H 0.05 0.61 -0.23 -0.55 8.46 8.34 1ds8R1 ARG 217 HA 0.03 -0.18 0.40 -0.75 4.34 3.84 1ds8R1 ARG 217 HB2 0.01 0.31 0.08 -0.04 1.90 2.27 1ds8R1 ARG 217 HB3 -0.00 0.04 -0.00 -0.04 1.80 1.80 1ds8R1 ARG 217 HG2 0.01 0.02 -0.10 -0.04 1.67 1.55 1ds8R1 ARG 217 HG3 0.03 -0.04 -0.21 -0.04 1.67 1.41 1ds8R1 ARG 217 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 1ds8R1 ARG 217 HD3 -0.04 -0.06 -0.20 -0.04 3.22 2.87 1ds8R1 ASP 218 H -0.07 0.85 -0.01 -0.55 8.40 8.61 1ds8R1 ASP 218 HA -0.07 -0.02 0.35 -0.75 4.63 4.14 1ds8R1 ASP 218 HB2 -0.14 0.16 0.20 -0.04 2.71 2.89 1ds8R1 ASP 218 HB3 -0.11 -0.04 -0.01 -0.04 2.70 2.49 1ds8R1 LEU 219 H -0.37 0.33 -0.33 -0.55 8.37 7.45 1ds8R1 LEU 219 HA -0.27 0.06 0.52 -0.75 4.35 3.90 1ds8R1 LEU 219 HB2 -0.90 0.05 0.10 -0.04 1.64 0.85 1ds8R1 LEU 219 HB3 -0.78 -0.03 0.19 -0.04 1.64 0.98 1ds8R1 LEU 219 HG -0.38 0.01 -0.18 -0.04 1.64 1.06 1ds8R1 LEU 219 HD13 -0.25 -0.01 0.03 -0.04 0.93 0.65 1ds8R1 LEU 219 HD23 -0.67 -0.02 -0.03 -0.04 0.89 0.12 1ds8R1 VAL 220 H -0.20 0.64 0.17 -0.55 8.24 8.30 1ds8R1 VAL 220 HA -0.08 0.24 1.03 -0.75 4.13 4.56 1ds8R1 VAL 220 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1ds8R1 VAL 220 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.56 1ds8R1 VAL 220 HG23 0.11 0.00 -0.02 -0.04 0.95 1.01 1ds8R1 GLY 221 H -0.04 0.45 0.15 -0.55 8.43 8.45 1ds8R1 GLY 221 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1ds8R1 GLY 221 HA3 0.03 0.06 0.58 -0.51 4.01 4.17 1ds8R1 TYR 222 H 0.13 0.30 0.00 -0.55 8.29 8.17 1ds8R1 TYR 222 HA 0.04 0.05 0.40 -0.75 4.56 4.30 1ds8R1 TYR 222 HB2 0.03 0.24 -0.18 -0.04 3.06 3.12 1ds8R1 TYR 222 HB3 0.07 -0.02 -0.24 -0.04 2.98 2.76 1ds8R1 TYR 222 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 1ds8R1 TYR 222 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.70 1ds8R1 SER 223 H -0.90 0.33 0.06 -0.55 8.46 7.41 1ds8R1 SER 223 HA -0.21 0.13 0.70 -0.75 4.49 4.35 1ds8R1 SER 223 HB2 -0.04 0.17 -0.01 -0.04 3.95 4.03 1ds8R1 SER 223 HB3 -0.18 0.03 0.06 -0.04 3.93 3.79 1ds8R1 ILE 224 H -0.29 0.18 0.06 -0.55 8.25 7.65 1ds8R1 ILE 224 HA -0.22 0.17 0.53 -0.75 4.18 3.91 1ds8R1 ILE 224 HB 0.09 0.06 0.02 -0.04 1.89 2.02 1ds8R1 ILE 224 HG12 0.02 -0.16 -0.05 -0.04 1.49 1.26 1ds8R1 ILE 224 HG13 0.18 0.06 0.06 -0.04 1.21 1.46 1ds8R1 ILE 224 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.65 1ds8R1 ILE 224 HD13 0.07 0.03 -0.09 -0.04 0.88 0.84 1ds8R1 GLY 225 H -0.17 0.02 -0.16 -0.55 8.43 7.58 1ds8R1 GLY 225 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 1ds8R1 GLY 225 HA3 -0.06 0.22 0.76 -0.51 4.01 4.42 1ds8R1 THR 226 H -0.01 0.20 0.14 -0.55 8.28 8.07 1ds8R1 THR 226 HA 0.03 0.10 0.38 -0.75 4.39 4.15 1ds8R1 THR 226 HB 0.11 0.08 0.07 -0.04 4.32 4.55 1ds8R1 THR 226 HG23 0.04 0.01 0.08 -0.04 1.22 1.31 1ds8R1 LEU 227 H 0.01 0.08 -0.12 -0.55 8.37 7.80 1ds8R1 LEU 227 HA 0.05 0.14 0.53 -0.75 4.35 4.33 1ds8R1 LEU 227 HB2 -0.00 0.03 0.09 -0.04 1.64 1.71 1ds8R1 LEU 227 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 1ds8R1 LEU 227 HG -0.00 0.00 -0.22 -0.04 1.64 1.38 1ds8R1 LEU 227 HD13 -0.03 0.00 0.04 -0.04 0.93 0.91 1ds8R1 LEU 227 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1ds8R1 GLY 228 H -0.01 0.11 -0.22 -0.55 8.43 7.77 1ds8R1 GLY 228 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 1ds8R1 GLY 228 HA3 -0.01 0.20 0.19 -0.51 4.01 3.88 1ds8R1 ILE 229 H -0.10 0.54 -0.32 -0.55 8.25 7.82 1ds8R1 ILE 229 HA -0.16 0.04 0.38 -0.75 4.18 3.69 1ds8R1 ILE 229 HB -0.22 -0.01 0.03 -0.04 1.89 1.65 1ds8R1 ILE 229 HG12 -0.35 0.01 -0.02 -0.04 1.49 1.09 1ds8R1 ILE 229 HG13 -0.68 -0.00 -0.17 -0.04 1.21 0.32 1ds8R1 ILE 229 HG23 -0.59 0.03 0.01 -0.04 0.93 0.34 1ds8R1 ILE 229 HD13 -0.17 -0.00 0.03 -0.04 0.88 0.70 1ds8R1 HIS 230 H -0.13 0.36 -0.21 -0.55 8.41 7.89 1ds8R1 HIS 230 HA -0.17 0.05 0.48 -0.75 4.63 4.24 1ds8R1 HIS 230 HB2 -0.10 0.12 0.14 -0.04 3.26 3.38 1ds8R1 HIS 230 HB3 -0.10 -0.03 0.05 -0.04 3.20 3.09 1ds8R1 HIS 230 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.85 1ds8R1 HIS 230 HE1 0.06 -0.06 0.04 -0.04 7.75 7.75 1ds8R1 ARG 231 H 0.00 0.41 -0.21 -0.55 8.46 8.10 1ds8R1 ARG 231 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1ds8R1 ARG 231 HB2 -0.00 0.10 0.14 -0.04 1.90 2.10 1ds8R1 ARG 231 HB3 0.00 0.03 0.00 -0.04 1.80 1.80 1ds8R1 ARG 231 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 1ds8R1 ARG 231 HG3 0.00 -0.03 0.04 -0.04 1.67 1.65 1ds8R1 ARG 231 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1ds8R1 ARG 231 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.16 1ds8R1 LEU 232 H -0.04 0.67 -0.14 -0.55 8.37 8.31 1ds8R1 LEU 232 HA -0.00 0.00 0.38 -0.75 4.35 3.98 1ds8R1 LEU 232 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1ds8R1 LEU 232 HB3 -0.07 0.10 0.19 -0.04 1.64 1.82 1ds8R1 LEU 232 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 1ds8R1 LEU 232 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 1ds8R1 LEU 232 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1ds8R1 GLY 233 H -0.09 0.66 -0.07 -0.55 8.43 8.39 1ds8R1 GLY 233 HA2 -0.02 0.00 0.40 -0.51 4.01 3.88 1ds8R1 GLY 233 HA3 -0.06 0.07 0.31 -0.51 4.01 3.82 1ds8R1 LEU 234 H -0.02 0.49 -0.30 -0.55 8.37 7.99 1ds8R1 LEU 234 HA -0.03 0.01 0.47 -0.75 4.35 4.05 1ds8R1 LEU 234 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 1ds8R1 LEU 234 HB3 -0.00 0.16 0.16 -0.04 1.64 1.92 1ds8R1 LEU 234 HG -0.02 -0.01 -0.15 -0.04 1.64 1.42 1ds8R1 LEU 234 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1ds8R1 LEU 234 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1ds8R1 LEU 235 H -0.03 0.55 -0.07 -0.55 8.37 8.27 1ds8R1 LEU 235 HA -0.11 -0.01 0.42 -0.75 4.35 3.90 1ds8R1 LEU 235 HB2 -0.02 0.08 0.12 -0.04 1.64 1.77 1ds8R1 LEU 235 HB3 -0.01 0.09 0.17 -0.04 1.64 1.84 1ds8R1 LEU 235 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1ds8R1 LEU 235 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.77 1ds8R1 LEU 235 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 1ds8R1 LEU 236 H -0.02 0.72 -0.06 -0.55 8.37 8.46 1ds8R1 LEU 236 HA 0.03 0.02 0.43 -0.75 4.35 4.07 1ds8R1 LEU 236 HB2 0.04 0.06 0.13 -0.04 1.64 1.82 1ds8R1 LEU 236 HB3 0.13 0.03 0.02 -0.04 1.64 1.78 1ds8R1 LEU 236 HG 0.07 0.17 0.03 -0.04 1.64 1.88 1ds8R1 LEU 236 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 1ds8R1 LEU 236 HD23 0.28 -0.02 -0.04 -0.04 0.89 1.08 1ds8R1 SER 237 H -0.06 0.47 -0.15 -0.55 8.46 8.17 1ds8R1 SER 237 HA -0.13 0.03 0.40 -0.75 4.49 4.04 1ds8R1 SER 237 HB2 -0.07 0.11 0.22 -0.04 3.95 4.17 1ds8R1 SER 237 HB3 -0.05 -0.05 -0.01 -0.04 3.93 3.78 1ds8R1 LEU 238 H -0.20 0.62 -0.02 -0.55 8.37 8.22 1ds8R1 LEU 238 HA -0.24 0.01 0.48 -0.75 4.35 3.83 1ds8R1 LEU 238 HB2 -0.37 0.20 0.18 -0.04 1.64 1.61 1ds8R1 LEU 238 HB3 -0.74 -0.03 -0.01 -0.04 1.64 0.82 1ds8R1 LEU 238 HG -1.93 -0.01 0.08 -0.04 1.64 -0.26 1ds8R1 LEU 238 HD13 -0.27 -0.00 0.04 -0.04 0.93 0.67 1ds8R1 LEU 238 HD23 -0.38 0.01 -0.02 -0.04 0.89 0.46 1ds8R1 SER 239 H -0.30 0.57 -0.25 -0.55 8.46 7.93 1ds8R1 SER 239 HA -0.17 -0.01 0.45 -0.75 4.49 4.01 1ds8R1 SER 239 HB2 -1.13 0.11 0.18 -0.04 3.95 3.07 1ds8R1 SER 239 HB3 -1.61 -0.08 0.02 -0.04 3.93 2.23 1ds8R1 ALA 240 H -0.31 0.52 -0.27 -0.55 8.40 7.79 1ds8R1 ALA 240 HA -0.08 0.02 0.50 -0.75 4.34 4.03 1ds8R1 ALA 240 HB3 -1.04 0.05 0.07 -0.04 1.41 0.45 1ds8R1 VAL 241 H -0.14 0.48 -0.09 -0.55 8.24 7.95 1ds8R1 VAL 241 HA 0.12 0.03 0.48 -0.75 4.13 4.00 1ds8R1 VAL 241 HB 0.13 0.08 0.10 -0.04 2.12 2.39 1ds8R1 VAL 241 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.89 1ds8R1 VAL 241 HG23 0.09 0.03 0.02 -0.04 0.95 1.05 1ds8R1 PHE 242 H 0.18 0.60 -0.17 -0.55 8.34 8.39 1ds8R1 PHE 242 HA -0.03 0.02 0.43 -0.75 4.62 4.29 1ds8R1 PHE 242 HB2 0.08 0.02 0.11 -0.04 3.15 3.32 1ds8R1 PHE 242 HB3 -0.18 0.07 0.21 -0.04 3.06 3.12 1ds8R1 PHE 242 HD2 -0.79 0.02 -0.05 -0.04 7.28 6.42 1ds8R1 PHE 242 HE2 -0.60 -0.00 -0.05 -0.04 7.38 6.69 1ds8R1 PHE 242 HZ -0.24 0.00 -0.04 -0.04 7.32 7.00 1ds8R1 PHE 243 H 0.21 0.64 -0.12 -0.55 8.34 8.52 1ds8R1 PHE 243 HA -0.27 0.01 0.51 -0.75 4.62 4.11 1ds8R1 PHE 243 HB2 0.08 0.17 0.13 -0.04 3.15 3.49 1ds8R1 PHE 243 HB3 0.02 0.05 0.08 -0.04 3.06 3.16 1ds8R1 PHE 243 HD2 0.02 0.14 0.05 -0.04 7.28 7.45 1ds8R1 PHE 243 HE2 0.12 -0.02 -0.02 -0.04 7.38 7.42 1ds8R1 PHE 243 HZ 0.20 -0.01 -0.02 -0.04 7.32 7.44 1ds8R1 SER 244 H 0.09 0.33 -0.41 -0.55 8.46 7.93 1ds8R1 SER 244 HA 0.12 0.01 0.41 -0.75 4.49 4.28 1ds8R1 SER 244 HB2 0.14 0.12 0.24 -0.04 3.95 4.42 1ds8R1 SER 244 HB3 0.17 -0.03 0.01 -0.04 3.93 4.04 1ds8R1 ALA 245 H -0.01 0.58 0.00 -0.55 8.40 8.43 1ds8R1 ALA 245 HA 0.05 0.03 0.41 -0.75 4.34 4.08 1ds8R1 ALA 245 HB3 -0.05 0.02 0.12 -0.04 1.41 1.47 1ds8R1 LEU 246 H -0.31 0.45 -0.34 -0.55 8.37 7.62 1ds8R1 LEU 246 HA -0.20 0.02 0.38 -0.75 4.35 3.79 1ds8R1 LEU 246 HB2 -0.77 0.05 0.09 -0.04 1.64 0.97 1ds8R1 LEU 246 HB3 -0.30 0.05 0.14 -0.04 1.64 1.49 1ds8R1 LEU 246 HG -0.12 -0.03 -0.26 -0.04 1.64 1.18 1ds8R1 LEU 246 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 1ds8R1 LEU 246 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1ds8R1 CYS 247 H -0.03 0.66 -0.20 -0.55 8.50 8.38 1ds8R1 CYS 247 HA -0.14 -0.07 0.39 -0.75 4.58 4.01 1ds8R1 CYS 247 HB2 -0.19 -0.25 0.04 -0.04 2.97 2.52 1ds8R1 CYS 247 HB3 -0.01 0.17 -0.11 -0.04 2.97 2.97 1ds8R1 MET 248 H 0.07 0.36 -0.38 -0.55 8.47 7.96 1ds8R1 MET 248 HA 0.21 0.13 0.78 -0.75 4.52 4.89 1ds8R1 MET 248 HB2 0.14 0.05 0.13 -0.04 2.15 2.43 1ds8R1 MET 248 HB3 0.20 0.04 -0.02 -0.04 2.03 2.20 1ds8R1 MET 248 HG2 0.21 0.05 -0.04 -0.04 2.63 2.81 1ds8R1 MET 248 HG3 0.23 -0.03 -0.03 -0.04 2.56 2.69 1ds8R1 MET 248 HE3 0.11 0.02 -0.01 -0.04 2.10 2.18 1ds8R1 ILE 249 H 0.05 0.69 0.13 -0.55 8.25 8.56 1ds8R1 ILE 249 HA 0.08 0.06 0.31 -0.75 4.18 3.87 1ds8R1 ILE 249 HB 0.03 0.03 0.13 -0.04 1.89 2.03 1ds8R1 ILE 249 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.34 1ds8R1 ILE 249 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 1ds8R1 ILE 249 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.84 1ds8R1 ILE 249 HD13 0.12 0.00 -0.07 -0.04 0.88 0.89 1ds8R1 ILE 250 H 0.04 0.25 -0.59 -0.55 8.25 7.40 1ds8R1 ILE 250 HA 0.01 0.10 0.61 -0.75 4.18 4.15 1ds8R1 ILE 250 HB 0.07 -0.11 0.08 -0.04 1.89 1.89 1ds8R1 ILE 250 HG12 0.03 0.20 -0.04 -0.04 1.49 1.63 1ds8R1 ILE 250 HG13 0.25 0.03 -0.29 -0.04 1.21 1.16 1ds8R1 ILE 250 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1ds8R1 ILE 250 HD13 -0.11 -0.06 -0.01 -0.04 0.88 0.66 1ds8R1 THR 251 H 0.10 0.58 -0.27 -0.55 8.28 8.14 1ds8R1 THR 251 HA 0.01 0.00 0.84 -0.75 4.39 4.48 1ds8R1 THR 251 HB 0.14 0.11 0.29 -0.04 4.32 4.82 1ds8R1 THR 251 HG23 -0.46 -0.01 -0.08 -0.04 1.22 0.63 1ds8R1 GLY 252 H -0.25 0.65 0.42 -0.55 8.43 8.70 1ds8R1 GLY 252 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 1ds8R1 GLY 252 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 1ds8R1 THR 253 H -0.20 0.00 -0.34 -0.55 8.28 7.20 1ds8R1 THR 253 HA 0.06 0.27 0.89 -0.75 4.39 4.86 1ds8R1 THR 253 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 1ds8R1 THR 253 HG23 0.01 0.04 -0.28 -0.04 1.22 0.95 1ds8R1 ILE 254 H -0.22 0.27 0.23 -0.55 8.25 7.98 1ds8R1 ILE 254 HA -0.11 0.25 0.96 -0.75 4.18 4.53 1ds8R1 ILE 254 HB 0.02 -0.05 0.15 -0.04 1.89 1.98 1ds8R1 ILE 254 HG12 -0.01 0.07 0.17 -0.04 1.49 1.67 1ds8R1 ILE 254 HG13 0.04 0.00 -0.18 -0.04 1.21 1.04 1ds8R1 ILE 254 HG23 0.01 0.01 -0.12 -0.04 0.93 0.78 1ds8R1 ILE 254 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 1ds8R1 TRP 255 H -0.50 0.14 0.26 -0.55 7.97 7.32 1ds8R1 TRP 255 HA -0.48 0.12 0.86 -0.75 4.62 4.37 1ds8R1 TRP 255 HB2 -0.48 0.02 -0.01 -0.04 3.23 2.72 1ds8R1 TRP 255 HB3 -0.68 0.06 0.16 -0.04 3.23 2.73 1ds8R1 TRP 255 HD1 -1.64 0.05 -0.21 -0.04 7.22 5.38 1ds8R1 TRP 255 HE1 -0.75 0.15 -0.63 -0.04 10.20 8.93 1ds8R1 TRP 255 HE3 -0.07 0.10 0.08 -0.04 7.59 7.66 1ds8R1 TRP 255 HZ2 0.04 0.23 -0.28 -0.04 7.44 7.39 1ds8R1 TRP 255 HZ3 0.24 0.04 0.03 -0.04 7.13 7.40 1ds8R1 TRP 255 HH2 0.18 0.01 -0.17 -0.04 7.19 7.17 1ds8R1 PHE 256 H -1.19 -0.01 0.13 -0.55 8.34 6.72 1ds8R1 PHE 256 HA -0.09 0.25 1.06 -0.75 4.62 5.09 1ds8R1 PHE 256 HB2 -0.33 -0.04 -0.04 -0.04 3.15 2.70 1ds8R1 PHE 256 HB3 -0.16 0.06 0.03 -0.04 3.06 2.96 1ds8R1 PHE 256 HD2 -0.18 0.01 -0.13 -0.04 7.28 6.93 1ds8R1 PHE 256 HE2 -0.07 0.17 -0.24 -0.04 7.38 7.19 1ds8R1 PHE 256 HZ -0.04 0.24 -0.17 -0.04 7.32 7.30 1ds8R1 ASP 257 H -1.30 -0.12 0.09 -0.55 8.40 6.53 1ds8R1 ASP 257 HA -0.13 0.24 0.60 -0.75 4.63 4.60 1ds8R1 ASP 257 HB2 -0.43 0.03 0.06 -0.04 2.71 2.33 1ds8R1 ASP 257 HB3 -0.06 -0.13 0.21 -0.04 2.70 2.68 1ds8R1 GLN 258 H 0.14 0.09 0.13 -0.55 8.47 8.28 1ds8R1 GLN 258 HA 0.33 0.26 0.49 -0.75 4.36 4.68 1ds8R1 GLN 258 HB2 0.22 -0.10 0.16 -0.04 2.15 2.38 1ds8R1 GLN 258 HB3 0.22 -0.03 0.03 -0.04 2.02 2.20 1ds8R1 GLN 258 HG2 0.09 -0.02 0.07 -0.04 2.40 2.50 1ds8R1 GLN 258 HG3 0.10 0.00 0.03 -0.04 2.39 2.48 1ds8R1 GLN 258 HE21 0.04 0.15 -0.16 -0.04 6.97 6.96 1ds8R1 GLN 258 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.55 1ds8R1 TRP 259 H 0.57 0.58 0.24 -0.55 7.97 8.81 1ds8R1 TRP 259 HA 0.02 0.03 0.28 -0.75 4.62 4.20 1ds8R1 TRP 259 HB2 0.16 0.15 0.07 -0.04 3.23 3.57 1ds8R1 TRP 259 HB3 0.09 -0.06 -0.36 -0.04 3.23 2.86 1ds8R1 TRP 259 HD1 -0.08 0.07 0.02 -0.04 7.22 7.19 1ds8R1 TRP 259 HE1 -0.40 0.09 0.03 -0.04 10.20 9.88 1ds8R1 TRP 259 HE3 -0.93 -0.04 0.08 -0.04 7.59 6.66 1ds8R1 TRP 259 HZ2 -0.32 0.10 -0.05 -0.04 7.44 7.13 1ds8R1 TRP 259 HZ3 -1.85 -0.01 0.05 -0.04 7.13 5.27 1ds8R1 TRP 259 HH2 -0.62 0.02 -0.01 -0.04 7.19 6.54 1ds8R1 VAL 260 H 0.33 0.13 -0.23 -0.55 8.24 7.92 1ds8R1 VAL 260 HA 0.07 0.08 0.39 -0.75 4.13 3.91 1ds8R1 VAL 260 HB -0.66 -0.01 0.12 -0.04 2.12 1.53 1ds8R1 VAL 260 HG13 0.06 0.01 -0.05 -0.04 0.97 0.94 1ds8R1 VAL 260 HG23 -0.50 0.01 -0.03 -0.04 0.95 0.39 1ds8R1 ASP 261 H 0.38 0.44 -0.32 -0.55 8.40 8.36 1ds8R1 ASP 261 HA 0.24 0.07 0.42 -0.75 4.63 4.62 1ds8R1 ASP 261 HB2 0.48 0.13 0.08 -0.04 2.71 3.37 1ds8R1 ASP 261 HB3 0.29 -0.02 0.06 -0.04 2.70 3.00 1ds8R1 TRP 262 H 0.48 0.43 -0.23 -0.55 7.97 8.11 1ds8R1 TRP 262 HA 0.15 0.02 0.42 -0.75 4.62 4.45 1ds8R1 TRP 262 HB2 -1.43 -0.03 0.14 -0.04 3.23 1.87 1ds8R1 TRP 262 HB3 -0.24 0.21 0.17 -0.04 3.23 3.32 1ds8R1 TRP 262 HD1 -0.33 0.01 0.07 -0.04 7.22 6.92 1ds8R1 TRP 262 HE1 -0.20 0.01 0.02 -0.04 10.20 9.99 1ds8R1 TRP 262 HE3 -2.03 0.09 -0.08 -0.04 7.59 5.53 1ds8R1 TRP 262 HZ2 -0.42 0.00 -0.00 -0.04 7.44 6.98 1ds8R1 TRP 262 HZ3 -2.64 0.01 0.01 -0.04 7.13 4.46 1ds8R1 TRP 262 HH2 -0.21 -0.01 -0.00 -0.04 7.19 6.93 1ds8R1 TRP 263 H 0.61 0.36 -0.30 -0.55 7.97 8.10 1ds8R1 TRP 263 HA -0.27 0.01 0.40 -0.75 4.62 4.01 1ds8R1 TRP 263 HB2 0.11 0.19 0.10 -0.04 3.23 3.58 1ds8R1 TRP 263 HB3 -0.01 -0.07 0.15 -0.04 3.23 3.26 1ds8R1 TRP 263 HD1 0.41 0.11 0.13 -0.04 7.22 7.82 1ds8R1 TRP 263 HE1 0.27 0.58 0.16 -0.04 10.20 11.18 1ds8R1 TRP 263 HE3 -0.11 -0.05 0.06 -0.04 7.59 7.45 1ds8R1 TRP 263 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.36 1ds8R1 TRP 263 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.06 1ds8R1 TRP 263 HH2 0.08 -0.02 0.01 -0.04 7.19 7.22 1ds8R1 GLN 264 H 0.15 0.63 -0.57 -0.55 8.47 8.13 1ds8R1 GLN 264 HA 0.05 0.02 0.47 -0.75 4.36 4.15 1ds8R1 GLN 264 HB2 0.13 0.16 0.13 -0.04 2.15 2.53 1ds8R1 GLN 264 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 1ds8R1 GLN 264 HG2 0.15 0.03 0.12 -0.04 2.40 2.65 1ds8R1 GLN 264 HG3 0.10 -0.03 0.07 -0.04 2.39 2.49 1ds8R1 GLN 264 HE21 0.05 0.01 -0.02 -0.04 6.97 6.96 1ds8R1 GLN 264 HE22 0.10 0.02 -0.05 -0.04 7.69 7.71 1ds8R1 TRP 265 H -0.02 0.49 -0.14 -0.55 7.97 7.75 1ds8R1 TRP 265 HA -0.09 0.05 0.32 -0.75 4.62 4.15 1ds8R1 TRP 265 HB2 -0.18 -0.02 0.06 -0.04 3.23 3.05 1ds8R1 TRP 265 HB3 -0.35 0.07 0.16 -0.04 3.23 3.06 1ds8R1 TRP 265 HD1 -1.92 0.50 0.12 -0.04 7.22 5.88 1ds8R1 TRP 265 HE1 -2.27 -0.02 -0.02 -0.04 10.20 7.84 1ds8R1 TRP 265 HE3 -0.05 -0.00 -0.25 -0.04 7.59 7.25 1ds8R1 TRP 265 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 1ds8R1 TRP 265 HZ3 0.16 -0.01 -0.04 -0.04 7.13 7.20 1ds8R1 TRP 265 HH2 0.41 -0.01 -0.02 -0.04 7.19 7.53 1ds8R1 TRP 266 H -1.19 0.24 -0.28 -0.55 7.97 6.18 1ds8R1 TRP 266 HA -1.09 0.05 0.49 -0.75 4.62 3.32 1ds8R1 TRP 266 HB2 -1.86 -0.04 0.08 -0.04 3.23 1.37 1ds8R1 TRP 266 HB3 -0.74 0.16 0.15 -0.04 3.23 2.76 1ds8R1 TRP 266 HD1 -0.21 0.03 -0.20 -0.04 7.22 6.80 1ds8R1 TRP 266 HE1 -0.28 -0.01 -0.05 -0.04 10.20 9.81 1ds8R1 TRP 266 HE3 -0.36 -0.01 0.02 -0.04 7.59 7.20 1ds8R1 TRP 266 HZ2 0.09 -0.01 -0.01 -0.04 7.44 7.47 1ds8R1 TRP 266 HZ3 0.31 -0.01 0.00 -0.04 7.13 7.38 1ds8R1 TRP 266 HH2 0.32 -0.01 -0.00 -0.04 7.19 7.45 1ds8R1 VAL 267 H -0.06 0.25 -0.08 -0.55 8.24 7.80 1ds8R1 VAL 267 HA -0.14 0.03 0.44 -0.75 4.13 3.72 1ds8R1 VAL 267 HB -0.00 0.05 0.15 -0.04 2.12 2.28 1ds8R1 VAL 267 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.86 1ds8R1 VAL 267 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 1ds8R1 LYS 268 H -0.07 0.63 -0.15 -0.55 8.42 8.27 1ds8R1 LYS 268 HA -0.06 0.12 0.50 -0.75 4.32 4.13 1ds8R1 LYS 268 HB2 -0.02 0.04 0.04 -0.04 1.87 1.89 1ds8R1 LYS 268 HB3 -0.04 -0.08 0.11 -0.04 1.79 1.74 1ds8R1 LYS 268 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 1ds8R1 LYS 268 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 1ds8R1 LYS 268 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 1ds8R1 LYS 268 HD3 -0.02 0.10 -0.12 -0.04 1.68 1.60 1ds8R1 LYS 268 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1ds8R1 LYS 268 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.89 1ds8R1 LEU 269 H -0.27 0.29 -0.67 -0.55 8.37 7.17 1ds8R1 LEU 269 HA -0.60 0.05 0.42 -0.75 4.35 3.47 1ds8R1 LEU 269 HB2 -0.97 0.27 0.14 -0.04 1.64 1.04 1ds8R1 LEU 269 HB3 -2.98 -0.20 0.02 -0.04 1.64 -1.56 1ds8R1 LEU 269 HG -1.04 -0.09 0.07 -0.04 1.64 0.54 1ds8R1 LEU 269 HD13 -0.06 0.08 0.10 -0.04 0.93 1.01 1ds8R1 LEU 269 HD23 -0.58 0.02 0.09 -0.04 0.89 0.38 1ds8R1 PRO 270 HA -0.18 0.10 0.43 -0.51 4.44 4.27 1ds8R1 PRO 270 HB2 0.07 -0.06 0.12 -0.04 2.28 2.36 1ds8R1 PRO 270 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1ds8R1 PRO 270 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 1ds8R1 PRO 270 HG3 -0.10 0.08 0.16 -0.04 2.03 2.13 1ds8R1 PRO 270 HD2 -0.61 0.04 0.22 -0.04 3.68 3.28 1ds8R1 PRO 270 HD3 -0.31 0.22 0.28 -0.04 3.65 3.80 1ds8R1 TRP 271 H -0.47 0.08 -0.16 -0.55 7.97 6.87 1ds8R1 TRP 271 HA -0.12 0.10 0.46 -0.75 4.62 4.30 1ds8R1 TRP 271 HB2 -0.19 0.02 0.04 -0.04 3.23 3.06 1ds8R1 TRP 271 HB3 -0.22 -0.02 0.08 -0.04 3.23 3.03 1ds8R1 TRP 271 HD1 -0.51 0.02 -0.14 -0.04 7.22 6.55 1ds8R1 TRP 271 HE1 -2.49 0.01 -0.02 -0.04 10.20 7.66 1ds8R1 TRP 271 HE3 -0.26 -0.03 0.03 -0.04 7.59 7.29 1ds8R1 TRP 271 HZ2 -0.70 0.02 0.01 -0.04 7.44 6.72 1ds8R1 TRP 271 HZ3 -0.19 0.01 0.03 -0.04 7.13 6.94 1ds8R1 TRP 271 HH2 -0.21 0.01 0.02 -0.04 7.19 6.97 1ds8R1 TRP 272 H -0.90 0.36 -0.09 -0.55 7.97 6.80 1ds8R1 TRP 272 HA -0.04 0.18 1.02 -0.75 4.62 5.03 1ds8R1 TRP 272 HB2 -0.09 0.01 0.12 -0.04 3.23 3.23 1ds8R1 TRP 272 HB3 0.04 -0.05 -0.06 -0.04 3.23 3.12 1ds8R1 TRP 272 HD1 -0.44 0.27 -0.31 -0.04 7.22 6.69 1ds8R1 TRP 272 HE1 -0.86 0.37 0.14 -0.04 10.20 9.81 1ds8R1 TRP 272 HE3 0.18 -0.01 -0.04 -0.04 7.59 7.67 1ds8R1 TRP 272 HZ2 -2.15 0.03 0.03 -0.04 7.44 5.31 1ds8R1 TRP 272 HZ3 0.15 -0.03 -0.02 -0.04 7.13 7.18 1ds8R1 TRP 272 HH2 -0.40 -0.04 -0.01 -0.04 7.19 6.71 1ds8R1 ALA 273 H -0.13 0.34 -0.08 -0.55 8.40 7.99 1ds8R1 ALA 273 HA 0.07 0.27 0.39 -0.75 4.34 4.32 1ds8R1 ALA 273 HB3 -0.08 -0.02 -0.19 -0.04 1.41 1.07 1ds8R1 ASN 274 H 0.02 0.07 -0.37 -0.55 8.53 7.71 1ds8R1 ASN 274 HA 0.01 0.28 0.90 -0.75 4.76 5.20 1ds8R1 ASN 274 HB2 0.01 -0.00 -0.01 -0.04 2.88 2.84 1ds8R1 ASN 274 HB3 0.01 -0.04 0.11 -0.04 2.79 2.82 1ds8R1 ASN 274 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 1ds8R1 ASN 274 HD22 -0.00 0.11 -0.05 -0.04 7.74 7.75 1ds8R1 ILE 275 H 0.06 0.32 -0.28 -0.55 8.25 7.80 1ds8R1 ILE 275 HA 0.04 0.03 0.51 -0.75 4.18 4.01 1ds8R1 ILE 275 HB 0.06 0.08 0.12 -0.04 1.89 2.10 1ds8R1 ILE 275 HG12 0.08 -0.03 0.04 -0.04 1.49 1.54 1ds8R1 ILE 275 HG13 0.11 -0.07 0.07 -0.04 1.21 1.29 1ds8R1 ILE 275 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 1ds8R1 ILE 275 HD13 0.18 0.00 0.09 -0.04 0.88 1.11 1ds8R1 PRO 276 HA -0.00 -0.04 0.48 -0.51 4.44 4.37 1ds8R1 PRO 276 HB2 0.00 -0.03 0.03 -0.04 2.28 2.25 1ds8R1 PRO 276 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 1ds8R1 PRO 276 HG2 0.01 -0.01 0.08 -0.04 2.03 2.06 1ds8R1 PRO 276 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1ds8R1 PRO 276 HD2 0.02 0.02 0.26 -0.04 3.68 3.93 1ds8R1 PRO 276 HD3 0.02 0.26 0.30 -0.04 3.65 4.18 1ds8R1 GLY 277 H -0.01 -0.10 0.14 -0.55 8.43 7.92 1ds8R1 GLY 277 HA2 -0.01 0.02 0.33 -0.51 4.01 3.85 1ds8R1 GLY 277 HA3 -0.01 0.20 0.81 -0.51 4.01 4.49 1ds8R1 GLY 278 H -0.02 0.08 0.13 -0.55 8.43 8.08 1ds8R1 GLY 278 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 1ds8R1 GLY 278 HA3 -0.05 0.07 0.44 -0.51 4.01 3.97 1ds8R1 ILE 279 H -0.05 0.09 0.18 -0.55 8.25 7.92 1ds8R1 ILE 279 HA -0.02 0.15 0.63 -0.75 4.18 4.19 1ds8R1 ILE 279 HB -0.04 -0.03 0.14 -0.04 1.89 1.93 1ds8R1 ILE 279 HG12 -0.04 -0.07 0.06 -0.04 1.49 1.40 1ds8R1 ILE 279 HG13 -0.03 0.02 0.03 -0.04 1.21 1.18 1ds8R1 ILE 279 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 1ds8R1 ILE 279 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 1ds8R1 ASN 280 H -0.05 0.03 0.06 -0.55 8.53 8.03 1ds8R1 ASN 280 HA -0.02 0.19 0.72 -0.75 4.76 4.89 1ds8R1 ASN 280 HB2 -0.06 0.03 0.08 -0.04 2.88 2.89 1ds8R1 ASN 280 HB3 -0.03 0.05 0.17 -0.04 2.79 2.95 1ds8R1 ASN 280 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.94 1ds8R1 ASN 280 HD22 -0.05 0.02 0.03 -0.04 7.74 7.70 1ds8R1 GLY 281 H -0.03 0.09 -0.70 -0.55 8.43 7.24 1ds8R1 GLY 281 HA2 -0.02 0.30 0.72 -0.51 4.01 4.51 1ds8R1 GLY 281 HA3 -0.02 0.31 0.17 -0.51 4.01 3.96