============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 5 0.840 38.269 23.164 118.296 -99.200 -91.000 PHE 11 1.000 41.444 25.981 113.579 -99.200 -91.000 TRP 17 1.040 40.031 33.992 109.889 -99.200 -91.000 TRP6 17 1.020 40.401 32.301 108.336 -99.200 -91.000 HIS 26 0.900 31.645 38.184 114.007 -99.200 -91.000 TRP 30 1.040 29.917 22.439 114.250 -99.200 -91.000 TRP6 30 1.020 28.885 20.597 113.311 -99.200 -91.000 PHE 39 1.000 43.073 12.992 106.328 -99.200 -91.000 TYR 42 0.840 39.122 4.115 98.117 -99.200 -91.000 PHE 50 1.000 37.036 3.248 103.750 -99.200 -91.000 PHE 65 1.000 51.380 7.842 102.071 -99.200 -91.000 PHE 73 1.000 46.246 14.253 101.460 -99.200 -91.000 HIS 76 0.900 33.024 15.118 101.421 -99.200 -91.000 PHE 78 1.000 24.957 19.628 96.533 -99.200 -91.000 TRP 86 1.040 32.203 13.421 94.281 -99.200 -91.000 TRP6 86 1.020 34.286 14.442 93.992 -99.200 -91.000 PHE 95 1.000 44.024 3.603 92.578 -99.200 -91.000 TRP 107 1.040 34.606 17.623 104.402 -99.200 -91.000 TRP6 107 1.020 33.379 19.563 104.790 -99.200 -91.000 TYR 115 0.840 27.879 27.716 101.781 -99.200 -91.000 TYR 131 0.840 48.654 16.745 113.002 -99.200 -91.000 PHE 132 1.000 47.907 11.444 106.083 -99.200 -91.000 PHE 135 1.000 52.927 11.146 110.348 -99.200 -91.000 PHE 140 1.000 56.477 7.817 107.437 -99.200 -91.000 TYR 142 0.840 55.263 11.715 100.005 -99.200 -91.000 HIS 148 0.900 46.302 17.025 92.118 -99.200 -91.000 HIS 152 0.900 32.288 19.436 93.345 -99.200 -91.000 HIS 157 0.900 36.885 28.527 98.330 -99.200 -91.000 PHE 183 1.000 34.434 29.920 101.263 -99.200 -91.000 PHE 199 1.000 49.313 24.149 87.796 -99.200 -91.000 HIS 204 0.900 36.392 29.644 87.624 -99.200 -91.000 PHE 216 1.000 26.401 26.032 96.298 -99.200 -91.000 HIS 224 0.900 49.684 29.591 89.996 -99.200 -91.000 PHE 227 1.000 42.653 24.650 82.287 -99.200 -91.000 PHE 228 1.000 36.401 31.086 83.738 -99.200 -91.000 TRP 253 1.040 25.872 22.509 102.780 -99.200 -91.000 TRP6 253 1.020 27.501 22.439 101.126 -99.200 -91.000 PHE 259 1.000 22.232 23.758 93.333 -99.200 -91.000 HIS 264 0.900 29.169 23.092 93.085 -99.200 -91.000 TYR 268 0.840 31.768 15.230 91.200 -99.200 -91.000 TYR 270 0.840 32.871 19.123 82.097 -99.200 -91.000 TYR 271 0.840 41.169 16.035 88.107 -99.200 -91.000 PHE 281 1.000 37.879 16.581 78.823 -99.200 -91.000 PHE 284 1.000 41.770 25.646 71.499 -99.200 -91.000 TYR 289 0.840 31.790 29.230 75.429 -99.200 -91.000 PHE 292 1.000 36.534 28.351 72.439 -99.200 -91.000 PHE 298 1.000 41.804 25.663 66.181 -99.200 -91.000 HIS 310 0.900 45.574 13.465 86.611 -99.200 -91.000 TYR 311 0.840 46.692 13.230 81.865 -99.200 -91.000 TYR 315 0.840 50.407 26.186 79.585 -99.200 -91.000 PHE 326 1.000 44.964 28.842 79.559 -99.200 -91.000 TYR 327 0.840 37.086 31.603 78.096 -99.200 -91.000 PHE 336 1.000 31.114 14.657 80.608 -99.200 -91.000 TRP 339 1.040 40.860 15.273 70.601 -99.200 -91.000 TRP6 339 1.020 39.336 13.751 71.481 -99.200 -91.000 TYR 341 0.840 39.992 17.905 64.314 -99.200 -91.000 HIS 355 0.900 22.138 24.097 55.210 -99.200 -91.000 PHE 361 1.000 36.321 10.276 55.773 -99.200 -91.000 TYR 370 0.840 31.935 17.557 63.190 -99.200 -91.000 PHE 373 1.000 28.551 30.819 54.197 -99.200 -91.000 HIS 383 0.900 31.847 30.625 52.658 -99.200 -91.000 PHE 387 1.000 34.868 20.422 62.300 -99.200 -91.000 PHE 401 1.000 31.738 20.737 49.007 -99.200 -91.000 TRP 403 1.040 26.344 20.862 46.525 -99.200 -91.000 TRP6 403 1.020 24.332 21.822 45.793 -99.200 -91.000 TYR 404 0.840 21.886 19.858 53.464 -99.200 -91.000 PHE 430 1.000 47.494 17.256 58.811 -99.200 -91.000 PHE 432 1.000 43.236 17.108 53.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8sA1 LYS 1 HA -0.01 -0.07 0.11 -0.75 4.32 3.59 1n8sA1 LYS 1 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1n8sA1 LYS 1 HB3 -0.01 0.09 0.15 -0.04 1.79 1.98 1n8sA1 LYS 1 HG2 -0.02 0.01 0.02 -0.04 1.46 1.42 1n8sA1 LYS 1 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1n8sA1 LYS 1 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1n8sA1 LYS 1 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1n8sA1 LYS 1 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1n8sA1 LYS 1 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1n8sA1 GLU 2 H -0.02 0.43 0.21 -0.55 8.60 8.67 1n8sA1 GLU 2 HA -0.02 0.10 0.46 -0.75 4.29 4.07 1n8sA1 GLU 2 HB2 -0.03 0.01 -0.11 -0.04 2.09 1.92 1n8sA1 GLU 2 HB3 -0.04 -0.06 -0.13 -0.04 1.99 1.72 1n8sA1 GLU 2 HG2 -0.07 -0.05 -0.21 -0.04 2.34 1.97 1n8sA1 GLU 2 HG3 -0.07 0.01 -0.13 -0.04 2.34 2.11 1n8sA1 VAL 3 H -0.05 0.34 0.08 -0.55 8.24 8.06 1n8sA1 VAL 3 HA -0.15 0.00 0.51 -0.75 4.13 3.74 1n8sA1 VAL 3 HB 0.00 0.12 -0.36 -0.04 2.12 1.84 1n8sA1 VAL 3 HG13 -0.22 -0.01 -0.12 -0.04 0.97 0.58 1n8sA1 VAL 3 HG23 -0.05 0.02 0.07 -0.04 0.95 0.95 1n8sA1 CYS 4 H -0.29 0.20 0.19 -0.55 8.50 8.05 1n8sA1 CYS 4 HA -0.09 0.28 1.12 -0.75 4.58 5.13 1n8sA1 CYS 4 HB2 -0.12 -0.04 -0.04 -0.04 2.97 2.73 1n8sA1 CYS 4 HB3 -0.08 0.02 -0.07 -0.04 2.97 2.80 1n8sA1 TYR 5 H 0.11 0.68 0.26 -0.55 8.29 8.79 1n8sA1 TYR 5 HA 0.02 0.06 0.81 -0.75 4.56 4.69 1n8sA1 TYR 5 HB2 0.17 0.13 -0.00 -0.04 3.06 3.32 1n8sA1 TYR 5 HB3 0.04 -0.02 0.07 -0.04 2.98 3.03 1n8sA1 TYR 5 HD2 0.15 -0.01 -0.03 -0.04 7.15 7.22 1n8sA1 TYR 5 HE2 -0.00 0.06 -0.05 -0.04 6.85 6.82 1n8sA1 GLU 6 H 0.17 0.13 0.17 -0.55 8.60 8.52 1n8sA1 GLU 6 HA 0.01 0.05 0.53 -0.75 4.29 4.13 1n8sA1 GLU 6 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 1n8sA1 GLU 6 HB3 0.02 -0.01 0.18 -0.04 1.99 2.14 1n8sA1 GLU 6 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 1n8sA1 GLU 6 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 1n8sA1 ARG 7 H -0.05 0.19 0.20 -0.55 8.46 8.25 1n8sA1 ARG 7 HA -0.19 0.04 0.40 -0.75 4.34 3.84 1n8sA1 ARG 7 HB2 -0.17 0.19 -0.29 -0.04 1.90 1.59 1n8sA1 ARG 7 HB3 -0.56 0.06 -0.05 -0.04 1.80 1.21 1n8sA1 ARG 7 HG2 -0.66 0.05 -0.01 -0.04 1.67 1.01 1n8sA1 ARG 7 HG3 -0.15 -0.04 -0.02 -0.04 1.67 1.41 1n8sA1 ARG 7 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 1n8sA1 ARG 7 HD3 -0.06 -0.05 -0.16 -0.04 3.22 2.92 1n8sA1 LEU 8 H -0.01 0.40 -0.25 -0.55 8.37 7.97 1n8sA1 LEU 8 HA -0.04 0.10 0.27 -0.75 4.35 3.93 1n8sA1 LEU 8 HB2 0.26 -0.00 -0.03 -0.04 1.64 1.83 1n8sA1 LEU 8 HB3 0.31 0.02 0.03 -0.04 1.64 1.96 1n8sA1 LEU 8 HG -0.03 0.12 0.12 -0.04 1.64 1.80 1n8sA1 LEU 8 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.86 1n8sA1 LEU 8 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 1n8sA1 GLY 9 H 0.03 0.24 -0.24 -0.55 8.43 7.91 1n8sA1 GLY 9 HA2 -0.09 -0.02 0.29 -0.51 4.01 3.68 1n8sA1 GLY 9 HA3 -0.20 0.22 0.81 -0.51 4.01 4.33 1n8sA1 CYS 10 H -0.36 0.23 0.24 -0.55 8.50 8.07 1n8sA1 CYS 10 HA -0.13 0.24 1.09 -0.75 4.58 5.02 1n8sA1 CYS 10 HB2 -0.20 0.00 0.09 -0.04 2.97 2.83 1n8sA1 CYS 10 HB3 -0.15 0.01 -0.07 -0.04 2.97 2.72 1n8sA1 PHE 11 H 0.05 0.67 0.29 -0.55 8.34 8.79 1n8sA1 PHE 11 HA -0.24 0.09 0.92 -0.75 4.62 4.64 1n8sA1 PHE 11 HB2 -0.02 -0.00 0.17 -0.04 3.15 3.26 1n8sA1 PHE 11 HB3 -0.20 0.06 0.06 -0.04 3.06 2.94 1n8sA1 PHE 11 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.08 1n8sA1 PHE 11 HE2 -0.03 -0.03 -0.25 -0.04 7.38 7.03 1n8sA1 PHE 11 HZ -0.05 -0.00 -0.12 -0.04 7.32 7.10 1n8sA1 SER 12 H -0.22 0.13 0.07 -0.55 8.46 7.90 1n8sA1 SER 12 HA -0.04 0.06 0.50 -0.75 4.49 4.25 1n8sA1 SER 12 HB2 -0.06 0.03 0.15 -0.04 3.95 4.03 1n8sA1 SER 12 HB3 -0.20 0.05 0.10 -0.04 3.93 3.85 1n8sA1 ASP 13 H 0.09 -0.19 0.23 -0.55 8.40 7.98 1n8sA1 ASP 13 HA 0.12 0.13 0.32 -0.75 4.63 4.45 1n8sA1 ASP 13 HB2 0.06 0.12 -0.26 -0.04 2.71 2.59 1n8sA1 ASP 13 HB3 0.06 0.17 -0.09 -0.04 2.70 2.80 1n8sA1 ASP 14 H 0.21 -0.25 0.17 -0.55 8.40 7.99 1n8sA1 ASP 14 HA 0.16 0.09 0.30 -0.75 4.63 4.43 1n8sA1 ASP 14 HB2 0.27 -0.05 0.06 -0.04 2.71 2.94 1n8sA1 ASP 14 HB3 0.13 0.18 0.16 -0.04 2.70 3.12 1n8sA1 SER 15 H 0.09 0.05 0.21 -0.55 8.46 8.27 1n8sA1 SER 15 HA -0.01 0.19 0.72 -0.75 4.49 4.64 1n8sA1 SER 15 HB2 0.03 -0.06 0.25 -0.04 3.95 4.12 1n8sA1 SER 15 HB3 -0.02 -0.04 0.13 -0.04 3.93 3.96 1n8sA1 PRO 16 HA -0.14 -0.02 0.41 -0.51 4.44 4.18 1n8sA1 PRO 16 HB2 -0.50 0.07 -0.02 -0.04 2.28 1.79 1n8sA1 PRO 16 HB3 -0.23 0.00 0.10 -0.04 2.02 1.85 1n8sA1 PRO 16 HG2 -0.30 -0.01 0.06 -0.04 2.03 1.74 1n8sA1 PRO 16 HG3 -0.17 0.01 -0.02 -0.04 2.03 1.81 1n8sA1 PRO 16 HD2 -0.66 0.04 0.18 -0.04 3.68 3.21 1n8sA1 PRO 16 HD3 -0.16 0.18 0.50 -0.04 3.65 4.13 1n8sA1 TRP 17 H -0.55 0.07 -0.04 -0.55 7.97 6.90 1n8sA1 TRP 17 HA -0.05 -0.02 0.26 -0.75 4.62 4.04 1n8sA1 TRP 17 HB2 0.01 0.14 -0.16 -0.04 3.23 3.18 1n8sA1 TRP 17 HB3 -0.00 0.02 -0.11 -0.04 3.23 3.09 1n8sA1 TRP 17 HD1 0.02 -0.08 -0.13 -0.04 7.22 6.99 1n8sA1 TRP 17 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.12 1n8sA1 TRP 17 HE3 -0.01 0.07 0.00 -0.04 7.59 7.61 1n8sA1 TRP 17 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1n8sA1 TRP 17 HZ3 0.04 0.09 -0.06 -0.04 7.13 7.15 1n8sA1 TRP 17 HH2 0.04 0.10 -0.11 -0.04 7.19 7.18 1n8sA1 SER 18 H 0.11 0.51 -0.29 -0.55 8.46 8.24 1n8sA1 SER 18 HA -0.11 0.20 0.59 -0.75 4.49 4.41 1n8sA1 SER 18 HB2 0.10 -0.04 -0.32 -0.04 3.95 3.65 1n8sA1 SER 18 HB3 0.09 0.20 -0.10 -0.04 3.93 4.07 1n8sA1 GLY 19 H -0.43 0.57 0.10 -0.55 8.43 8.12 1n8sA1 GLY 19 HA2 -0.23 -0.02 0.45 -0.51 4.01 3.70 1n8sA1 GLY 19 HA3 -0.04 0.03 0.83 -0.51 4.01 4.31 1n8sA1 ILE 20 H -0.07 0.21 -0.17 -0.55 8.25 7.67 1n8sA1 ILE 20 HA -0.05 -0.03 0.31 -0.75 4.18 3.65 1n8sA1 ILE 20 HB -0.08 -0.11 0.02 -0.04 1.89 1.69 1n8sA1 ILE 20 HG12 -0.12 0.35 -0.05 -0.04 1.49 1.63 1n8sA1 ILE 20 HG13 -0.12 -0.38 -0.34 -0.04 1.21 0.33 1n8sA1 ILE 20 HG23 -0.08 0.02 0.10 -0.04 0.93 0.93 1n8sA1 ILE 20 HD13 -0.14 0.01 -0.05 -0.04 0.88 0.66 1n8sA1 THR 21 H -0.05 0.10 0.11 -0.55 8.28 7.89 1n8sA1 THR 21 HA -0.05 0.11 0.03 -0.75 4.39 3.72 1n8sA1 THR 21 HB -0.04 0.01 0.02 -0.04 4.32 4.27 1n8sA1 THR 21 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.16 1n8sA1 GLU 22 H -0.09 0.05 -0.44 -0.55 8.60 7.58 1n8sA1 GLU 22 HA -0.07 0.04 0.39 -0.75 4.29 3.89 1n8sA1 GLU 22 HB2 -0.13 0.09 -0.14 -0.04 2.09 1.88 1n8sA1 GLU 22 HB3 -0.11 -0.11 -0.11 -0.04 1.99 1.62 1n8sA1 GLU 22 HG2 -0.06 0.21 -0.13 -0.04 2.34 2.31 1n8sA1 GLU 22 HG3 -0.06 -0.06 -0.12 -0.04 2.34 2.06 1n8sA1 ARG 23 H -0.12 0.29 -0.38 -0.55 8.46 7.70 1n8sA1 ARG 23 HA -0.13 0.01 0.67 -0.75 4.34 4.13 1n8sA1 ARG 23 HB2 -0.14 0.13 0.06 -0.04 1.90 1.90 1n8sA1 ARG 23 HB3 -0.23 -0.04 0.03 -0.04 1.80 1.52 1n8sA1 ARG 23 HG2 -0.22 -0.12 -0.16 -0.04 1.67 1.13 1n8sA1 ARG 23 HG3 -0.16 -0.04 -0.06 -0.04 1.67 1.37 1n8sA1 ARG 23 HD2 -0.24 -0.12 -0.09 -0.04 3.22 2.73 1n8sA1 ARG 23 HD3 -0.13 0.17 -0.11 -0.04 3.22 3.11 1n8sA1 PRO 24 HA -0.14 0.39 0.54 -0.51 4.44 4.72 1n8sA1 PRO 24 HB2 -0.05 -0.06 0.03 -0.04 2.28 2.15 1n8sA1 PRO 24 HB3 -0.06 0.07 -0.10 -0.04 2.02 1.89 1n8sA1 PRO 24 HG2 -0.05 -0.20 0.11 -0.04 2.03 1.86 1n8sA1 PRO 24 HG3 -0.05 0.07 0.02 -0.04 2.03 2.03 1n8sA1 PRO 24 HD2 -0.07 -0.00 0.07 -0.04 3.68 3.63 1n8sA1 PRO 24 HD3 -0.08 0.26 -0.48 -0.04 3.65 3.30 1n8sA1 LEU 25 H -0.07 0.05 0.04 -0.55 8.37 7.84 1n8sA1 LEU 25 HA -0.00 -0.02 0.31 -0.75 4.35 3.89 1n8sA1 LEU 25 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1n8sA1 LEU 25 HB3 0.00 0.08 -0.30 -0.04 1.64 1.39 1n8sA1 LEU 25 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 1n8sA1 LEU 25 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1n8sA1 LEU 25 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1n8sA1 HIS 26 H 0.19 0.06 0.11 -0.55 8.41 8.23 1n8sA1 HIS 26 HA 0.02 0.22 0.63 -0.75 4.63 4.75 1n8sA1 HIS 26 HB2 0.02 -0.11 0.20 -0.04 3.26 3.33 1n8sA1 HIS 26 HB3 0.03 0.10 0.05 -0.04 3.20 3.33 1n8sA1 HIS 26 HD2 0.01 -0.13 0.05 -0.04 6.97 6.85 1n8sA1 HIS 26 HE1 0.02 -0.05 -0.15 -0.04 7.75 7.53 1n8sA1 ILE 27 H 0.03 0.40 0.23 -0.55 8.25 8.36 1n8sA1 ILE 27 HA 0.07 0.06 0.54 -0.75 4.18 4.09 1n8sA1 ILE 27 HB -0.02 0.10 -0.01 -0.04 1.89 1.92 1n8sA1 ILE 27 HG12 0.04 0.12 -0.08 -0.04 1.49 1.53 1n8sA1 ILE 27 HG13 0.01 0.01 -0.49 -0.04 1.21 0.69 1n8sA1 ILE 27 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1n8sA1 ILE 27 HD13 0.00 -0.06 -0.14 -0.04 0.88 0.64 1n8sA1 LEU 28 H 0.08 0.09 0.07 -0.55 8.37 8.06 1n8sA1 LEU 28 HA 0.03 0.32 0.79 -0.75 4.35 4.74 1n8sA1 LEU 28 HB2 0.09 -0.14 -0.08 -0.04 1.64 1.46 1n8sA1 LEU 28 HB3 0.08 0.09 0.00 -0.04 1.64 1.77 1n8sA1 LEU 28 HG 0.06 0.12 -0.15 -0.04 1.64 1.63 1n8sA1 LEU 28 HD13 0.06 -0.04 -0.23 -0.04 0.93 0.68 1n8sA1 LEU 28 HD23 0.03 0.08 -0.25 -0.04 0.89 0.71 1n8sA1 PRO 29 HA -0.05 0.03 0.44 -0.51 4.44 4.35 1n8sA1 PRO 29 HB2 -0.28 0.06 -0.00 -0.04 2.28 2.02 1n8sA1 PRO 29 HB3 -0.22 0.10 -0.27 -0.04 2.02 1.59 1n8sA1 PRO 29 HG2 -0.12 -0.01 0.04 -0.04 2.03 1.90 1n8sA1 PRO 29 HG3 -0.30 0.04 -0.02 -0.04 2.03 1.71 1n8sA1 PRO 29 HD2 0.02 0.22 0.13 -0.04 3.68 4.02 1n8sA1 PRO 29 HD3 -0.07 0.19 -0.00 -0.04 3.65 3.73 1n8sA1 TRP 30 H 0.38 0.13 0.14 -0.55 7.97 8.07 1n8sA1 TRP 30 HA -0.00 -0.04 0.51 -0.75 4.62 4.33 1n8sA1 TRP 30 HB2 -0.05 -0.05 -0.10 -0.04 3.23 2.99 1n8sA1 TRP 30 HB3 -0.05 -0.02 -0.16 -0.04 3.23 2.95 1n8sA1 TRP 30 HD1 0.01 0.05 0.11 -0.04 7.22 7.35 1n8sA1 TRP 30 HE1 0.02 -0.03 0.03 -0.04 10.20 10.18 1n8sA1 TRP 30 HE3 0.01 -0.07 -0.42 -0.04 7.59 7.07 1n8sA1 TRP 30 HZ2 0.03 -0.07 0.02 -0.04 7.44 7.37 1n8sA1 TRP 30 HZ3 0.03 0.29 -0.14 -0.04 7.13 7.26 1n8sA1 TRP 30 HH2 0.03 0.09 0.01 -0.04 7.19 7.28 1n8sA1 SER 30 H 0.04 0.02 0.11 -0.55 8.46 8.08 1n8sA1 SER 30 HA -1.20 0.26 0.44 -0.75 4.49 3.25 1n8sA1 SER 30 HB2 -0.24 0.02 0.11 -0.04 3.95 3.80 1n8sA1 SER 30 HB3 0.09 0.09 0.14 -0.04 3.93 4.21 1n8sA1 PRO 31 HA -0.14 0.02 0.43 -0.51 4.44 4.25 1n8sA1 PRO 31 HB2 -0.08 0.05 0.15 -0.04 2.28 2.36 1n8sA1 PRO 31 HB3 -0.12 0.07 0.14 -0.04 2.02 2.08 1n8sA1 PRO 31 HG2 -0.12 0.01 0.17 -0.04 2.03 2.04 1n8sA1 PRO 31 HG3 -0.21 0.11 0.10 -0.04 2.03 1.99 1n8sA1 PRO 31 HD2 -0.95 0.07 0.23 -0.04 3.68 2.99 1n8sA1 PRO 31 HD3 -1.40 0.29 0.18 -0.04 3.65 2.67 1n8sA1 LYS 32 H -0.07 0.12 -0.15 -0.55 8.42 7.77 1n8sA1 LYS 32 HA -0.01 0.04 -0.19 -0.75 4.32 3.41 1n8sA1 LYS 32 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 1n8sA1 LYS 32 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 1n8sA1 LYS 32 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1n8sA1 LYS 32 HG3 -0.02 -0.09 0.06 -0.04 1.46 1.37 1n8sA1 LYS 32 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1n8sA1 LYS 32 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 1n8sA1 LYS 32 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1n8sA1 LYS 32 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1n8sA1 ASP 33 H -0.04 0.04 -0.63 -0.55 8.40 7.23 1n8sA1 ASP 33 HA -0.03 0.15 0.72 -0.75 4.63 4.72 1n8sA1 ASP 33 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 1n8sA1 ASP 33 HB3 -0.15 0.04 -0.13 -0.04 2.70 2.43 1n8sA1 VAL 34 H 0.12 0.62 -0.04 -0.55 8.24 8.38 1n8sA1 VAL 34 HA 0.31 -0.01 0.35 -0.75 4.13 4.03 1n8sA1 VAL 34 HB 0.01 0.02 0.08 -0.04 2.12 2.19 1n8sA1 VAL 34 HG13 0.07 -0.06 -0.23 -0.04 0.97 0.71 1n8sA1 VAL 34 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 1n8sA1 ASN 35 H 0.05 0.48 0.01 -0.55 8.53 8.53 1n8sA1 ASN 35 HA 0.04 0.06 0.15 -0.75 4.76 4.25 1n8sA1 ASN 35 HB2 0.06 0.21 -0.51 -0.04 2.88 2.60 1n8sA1 ASN 35 HB3 0.08 -0.00 -0.16 -0.04 2.79 2.66 1n8sA1 ASN 35 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1n8sA1 ASN 35 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.67 1n8sA1 THR 36 H 0.02 -0.00 -0.09 -0.55 8.28 7.66 1n8sA1 THR 36 HA -0.04 0.40 0.73 -0.75 4.39 4.73 1n8sA1 THR 36 HB -0.03 -0.05 0.11 -0.04 4.32 4.31 1n8sA1 THR 36 HG23 -0.46 0.01 -0.12 -0.04 1.22 0.61 1n8sA1 ARG 37 H -0.09 0.29 0.33 -0.55 8.46 8.44 1n8sA1 ARG 37 HA 0.02 0.15 0.75 -0.75 4.34 4.51 1n8sA1 ARG 37 HB2 -0.11 -0.13 0.08 -0.04 1.90 1.70 1n8sA1 ARG 37 HB3 -0.03 0.02 0.01 -0.04 1.80 1.77 1n8sA1 ARG 37 HG2 0.00 0.06 -0.11 -0.04 1.67 1.58 1n8sA1 ARG 37 HG3 -0.03 0.02 0.08 -0.04 1.67 1.70 1n8sA1 ARG 37 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1n8sA1 ARG 37 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1n8sA1 PHE 38 H 0.31 0.29 0.09 -0.55 8.34 8.48 1n8sA1 PHE 38 HA 0.04 0.23 1.05 -0.75 4.62 5.18 1n8sA1 PHE 38 HB2 0.23 0.13 0.11 -0.04 3.15 3.57 1n8sA1 PHE 38 HB3 0.13 0.00 -0.09 -0.04 3.06 3.06 1n8sA1 PHE 38 HD2 0.19 0.03 -0.13 -0.04 7.28 7.33 1n8sA1 PHE 38 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 1n8sA1 PHE 38 HZ 0.04 -0.05 -0.36 -0.04 7.32 6.91 1n8sA1 LEU 39 H -0.08 0.57 0.13 -0.55 8.37 8.45 1n8sA1 LEU 39 HA -0.10 0.06 0.76 -0.75 4.35 4.31 1n8sA1 LEU 39 HB2 -0.33 0.02 0.13 -0.04 1.64 1.41 1n8sA1 LEU 39 HB3 -1.25 -0.02 -0.01 -0.04 1.64 0.31 1n8sA1 LEU 39 HG -0.32 0.02 -0.10 -0.04 1.64 1.20 1n8sA1 LEU 39 HD13 -0.79 -0.01 -0.05 -0.04 0.93 0.04 1n8sA1 LEU 39 HD23 -0.46 0.02 -0.26 -0.04 0.89 0.14 1n8sA1 LEU 40 H 0.07 0.50 0.17 -0.55 8.37 8.56 1n8sA1 LEU 40 HA 0.10 0.15 0.91 -0.75 4.35 4.75 1n8sA1 LEU 40 HB2 0.14 -0.07 0.01 -0.04 1.64 1.67 1n8sA1 LEU 40 HB3 0.10 0.29 0.29 -0.04 1.64 2.28 1n8sA1 LEU 40 HG 0.09 0.01 -0.56 -0.04 1.64 1.14 1n8sA1 LEU 40 HD13 0.14 0.01 -0.18 -0.04 0.93 0.85 1n8sA1 LEU 40 HD23 0.15 -0.02 -0.13 -0.04 0.89 0.84 1n8sA1 TYR 41 H 0.27 0.75 0.35 -0.55 8.29 9.11 1n8sA1 TYR 41 HA 0.13 0.21 0.93 -0.75 4.56 5.08 1n8sA1 TYR 41 HB2 0.20 0.07 0.19 -0.04 3.06 3.47 1n8sA1 TYR 41 HB3 0.36 0.14 0.08 -0.04 2.98 3.53 1n8sA1 TYR 41 HD2 0.10 0.12 -0.22 -0.04 7.15 7.11 1n8sA1 TYR 41 HE2 0.05 -0.05 -0.24 -0.04 6.85 6.57 1n8sA1 THR 42 H 0.07 0.70 0.24 -0.55 8.28 8.74 1n8sA1 THR 42 HA 0.13 0.39 1.02 -0.75 4.39 5.17 1n8sA1 THR 42 HB -0.11 -0.05 0.06 -0.04 4.32 4.18 1n8sA1 THR 42 HG23 -0.01 0.06 -0.23 -0.04 1.22 1.00 1n8sA1 ASN 43 H -0.35 0.22 0.18 -0.55 8.53 8.03 1n8sA1 ASN 43 HA -0.94 0.11 0.38 -0.75 4.76 3.56 1n8sA1 ASN 43 HB2 -0.15 -0.08 0.16 -0.04 2.88 2.76 1n8sA1 ASN 43 HB3 -0.15 0.06 0.07 -0.04 2.79 2.73 1n8sA1 ASN 43 HD21 0.18 0.70 0.39 -0.04 7.03 8.25 1n8sA1 ASN 43 HD22 0.03 0.02 0.14 -0.04 7.74 7.88 1n8sA1 GLU 44 H -0.18 0.03 -0.27 -0.55 8.60 7.63 1n8sA1 GLU 44 HA -0.10 0.09 0.24 -0.75 4.29 3.77 1n8sA1 GLU 44 HB2 -0.08 -0.03 -0.04 -0.04 2.09 1.91 1n8sA1 GLU 44 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 1n8sA1 GLU 44 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.27 1n8sA1 GLU 44 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.24 1n8sA1 ASN 45 H -0.13 0.08 -0.35 -0.55 8.53 7.58 1n8sA1 ASN 45 HA -0.04 0.22 0.76 -0.75 4.76 4.95 1n8sA1 ASN 45 HB2 -0.00 0.11 0.20 -0.04 2.88 3.14 1n8sA1 ASN 45 HB3 -0.03 0.02 0.14 -0.04 2.79 2.89 1n8sA1 ASN 45 HD21 -0.01 0.01 0.10 -0.04 7.03 7.09 1n8sA1 ASN 45 HD22 -0.04 0.44 0.27 -0.04 7.74 8.37 1n8sA1 PRO 46 HA -0.04 0.16 0.48 -0.51 4.44 4.53 1n8sA1 PRO 46 HB2 0.11 -0.04 -0.03 -0.04 2.28 2.28 1n8sA1 PRO 46 HB3 -0.14 0.14 0.08 -0.04 2.02 2.06 1n8sA1 PRO 46 HG2 0.03 -0.12 0.10 -0.04 2.03 2.00 1n8sA1 PRO 46 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1n8sA1 PRO 46 HD2 -0.03 0.09 0.04 -0.04 3.68 3.73 1n8sA1 PRO 46 HD3 -0.13 0.48 -0.17 -0.04 3.65 3.79 1n8sA1 ASN 47 H 0.11 0.10 -0.07 -0.55 8.53 8.13 1n8sA1 ASN 47 HA 0.25 0.23 0.85 -0.75 4.76 5.33 1n8sA1 ASN 47 HB2 0.09 -0.02 0.10 -0.04 2.88 3.01 1n8sA1 ASN 47 HB3 0.10 0.04 -0.17 -0.04 2.79 2.71 1n8sA1 ASN 47 HD21 0.03 0.02 -0.01 -0.04 7.03 7.02 1n8sA1 ASN 47 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.71 1n8sA1 ASN 48 H 0.14 0.27 -0.17 -0.55 8.53 8.22 1n8sA1 ASN 48 HA 0.03 0.09 0.72 -0.75 4.76 4.86 1n8sA1 ASN 48 HB2 -0.01 -0.08 -0.02 -0.04 2.88 2.73 1n8sA1 ASN 48 HB3 -0.09 0.07 0.03 -0.04 2.79 2.76 1n8sA1 ASN 48 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 1n8sA1 ASN 48 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.59 1n8sA1 PHE 49 H -0.25 0.05 0.04 -0.55 8.34 7.62 1n8sA1 PHE 49 HA -0.64 0.30 0.43 -0.75 4.62 3.96 1n8sA1 PHE 49 HB2 -0.58 -0.04 -0.13 -0.04 3.15 2.36 1n8sA1 PHE 49 HB3 -1.31 -0.01 -0.10 -0.04 3.06 1.61 1n8sA1 PHE 49 HD2 -0.07 -0.01 -0.26 -0.04 7.28 6.90 1n8sA1 PHE 49 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1n8sA1 PHE 49 HZ -0.02 0.00 -0.03 -0.04 7.32 7.24 1n8sA1 GLN 50 H 0.02 0.67 0.35 -0.55 8.47 8.96 1n8sA1 GLN 50 HA 0.01 0.13 0.85 -0.75 4.36 4.59 1n8sA1 GLN 50 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 1n8sA1 GLN 50 HB3 -0.02 0.07 -0.08 -0.04 2.02 1.95 1n8sA1 GLN 50 HG2 0.06 -0.00 0.11 -0.04 2.40 2.52 1n8sA1 GLN 50 HG3 0.06 0.03 -0.16 -0.04 2.39 2.28 1n8sA1 GLN 50 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1n8sA1 GLN 50 HE22 -0.01 0.08 -0.03 -0.04 7.69 7.69 1n8sA1 GLU 51 H 0.17 0.15 0.10 -0.55 8.60 8.48 1n8sA1 GLU 51 HA 0.17 0.19 0.74 -0.75 4.29 4.63 1n8sA1 GLU 51 HB2 0.30 -0.05 0.13 -0.04 2.09 2.43 1n8sA1 GLU 51 HB3 0.13 -0.01 0.21 -0.04 1.99 2.29 1n8sA1 GLU 51 HG2 0.12 0.03 -0.04 -0.04 2.34 2.41 1n8sA1 GLU 51 HG3 0.11 0.09 0.01 -0.04 2.34 2.52 1n8sA1 VAL 52 H 0.19 0.25 0.31 -0.55 8.24 8.44 1n8sA1 VAL 52 HA 0.08 0.23 0.92 -0.75 4.13 4.61 1n8sA1 VAL 52 HB 0.09 -0.13 0.07 -0.04 2.12 2.11 1n8sA1 VAL 52 HG13 0.13 0.05 -0.12 -0.04 0.97 0.99 1n8sA1 VAL 52 HG23 0.38 -0.01 -0.18 -0.04 0.95 1.11 1n8sA1 ALA 53 H -0.08 0.28 0.20 -0.55 8.40 8.26 1n8sA1 ALA 53 HA -0.06 0.12 0.57 -0.75 4.34 4.22 1n8sA1 ALA 53 HB3 -0.05 0.03 -0.11 -0.04 1.41 1.24 1n8sA1 ALA 54 H -0.50 0.18 0.07 -0.55 8.40 7.60 1n8sA1 ALA 54 HA -1.30 0.11 0.30 -0.75 4.34 2.69 1n8sA1 ALA 54 HB3 -0.79 0.02 0.11 -0.04 1.41 0.72 1n8sA1 ASP 55 H -0.59 0.71 0.24 -0.55 8.40 8.21 1n8sA1 ASP 55 HA -0.95 0.20 0.76 -0.75 4.63 3.89 1n8sA1 ASP 55 HB2 -0.18 -0.07 0.02 -0.04 2.71 2.44 1n8sA1 ASP 55 HB3 -0.33 0.13 -0.12 -0.04 2.70 2.34 1n8sA1 SER 56 H 0.05 0.24 0.15 -0.55 8.46 8.35 1n8sA1 SER 56 HA 0.28 0.07 0.31 -0.75 4.49 4.39 1n8sA1 SER 56 HB2 0.06 0.03 0.09 -0.04 3.95 4.09 1n8sA1 SER 56 HB3 0.13 0.09 0.11 -0.04 3.93 4.22 1n8sA1 SER 57 H -0.01 0.11 -0.14 -0.55 8.46 7.87 1n8sA1 SER 57 HA 0.02 0.11 0.28 -0.75 4.49 4.14 1n8sA1 SER 57 HB2 -0.02 -0.01 -0.00 -0.04 3.95 3.88 1n8sA1 SER 57 HB3 -0.00 0.05 0.12 -0.04 3.93 4.06 1n8sA1 SER 58 H -0.01 0.32 -0.59 -0.55 8.46 7.63 1n8sA1 SER 58 HA 0.00 0.15 0.74 -0.75 4.49 4.63 1n8sA1 SER 58 HB2 -0.08 -0.08 0.04 -0.04 3.95 3.79 1n8sA1 SER 58 HB3 -0.08 0.09 0.28 -0.04 3.93 4.18 1n8sA1 ILE 59 H 0.03 0.34 0.19 -0.55 8.25 8.26 1n8sA1 ILE 59 HA 0.01 -0.01 0.33 -0.75 4.18 3.75 1n8sA1 ILE 59 HB 0.27 -0.04 0.09 -0.04 1.89 2.17 1n8sA1 ILE 59 HG12 0.01 0.07 0.05 -0.04 1.49 1.59 1n8sA1 ILE 59 HG13 0.13 0.01 -0.08 -0.04 1.21 1.23 1n8sA1 ILE 59 HG23 -0.21 0.02 -0.15 -0.04 0.93 0.55 1n8sA1 ILE 59 HD13 -0.18 -0.02 -0.08 -0.04 0.88 0.56 1n8sA1 SER 60 H 0.09 0.59 -0.03 -0.55 8.46 8.56 1n8sA1 SER 60 HA 0.02 0.04 -0.14 -0.75 4.49 3.66 1n8sA1 SER 60 HB2 0.06 0.08 0.07 -0.04 3.95 4.12 1n8sA1 SER 60 HB3 0.04 -0.01 -0.09 -0.04 3.93 3.83 1n8sA1 GLY 61 H 0.02 0.18 -0.14 -0.55 8.43 7.94 1n8sA1 GLY 61 HA2 0.01 0.15 0.65 -0.51 4.01 4.31 1n8sA1 GLY 61 HA3 0.01 -0.08 0.35 -0.51 4.01 3.79 1n8sA1 SER 62 H 0.03 0.56 -0.22 -0.55 8.46 8.29 1n8sA1 SER 62 HA 0.02 0.05 0.08 -0.75 4.49 3.89 1n8sA1 SER 62 HB2 0.06 -0.12 0.04 -0.04 3.95 3.89 1n8sA1 SER 62 HB3 0.05 0.13 0.04 -0.04 3.93 4.11 1n8sA1 ASN 63 H 0.03 0.09 0.08 -0.55 8.53 8.19 1n8sA1 ASN 63 HA -0.01 0.15 0.35 -0.75 4.76 4.50 1n8sA1 ASN 63 HB2 0.01 -0.01 -0.00 -0.04 2.88 2.84 1n8sA1 ASN 63 HB3 -0.03 -0.08 0.01 -0.04 2.79 2.66 1n8sA1 ASN 63 HD21 -0.02 0.06 -0.08 -0.04 7.03 6.95 1n8sA1 ASN 63 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 1n8sA1 PHE 64 H 0.16 0.00 -0.51 -0.55 8.34 7.44 1n8sA1 PHE 64 HA -0.05 -0.01 0.35 -0.75 4.62 4.16 1n8sA1 PHE 64 HB2 0.00 -0.07 -0.01 -0.04 3.15 3.03 1n8sA1 PHE 64 HB3 -0.06 0.07 -0.03 -0.04 3.06 2.99 1n8sA1 PHE 64 HD2 -0.15 -0.03 -0.38 -0.04 7.28 6.67 1n8sA1 PHE 64 HE2 -0.41 -0.00 -0.19 -0.04 7.38 6.74 1n8sA1 PHE 64 HZ -0.44 0.04 -0.12 -0.04 7.32 6.76 1n8sA1 LYS 65 H -0.73 0.17 0.14 -0.55 8.42 7.45 1n8sA1 LYS 65 HA -0.09 0.18 0.78 -0.75 4.32 4.43 1n8sA1 LYS 65 HB2 -0.15 0.12 -0.03 -0.04 1.87 1.76 1n8sA1 LYS 65 HB3 -0.14 -0.10 -0.03 -0.04 1.79 1.49 1n8sA1 LYS 65 HG2 -0.06 -0.08 -0.03 -0.04 1.46 1.24 1n8sA1 LYS 65 HG3 -0.06 0.16 -0.15 -0.04 1.46 1.37 1n8sA1 LYS 65 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.48 1n8sA1 LYS 65 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 1n8sA1 LYS 65 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.88 1n8sA1 LYS 65 HE3 -0.07 0.11 -0.05 -0.04 2.99 2.94 1n8sA1 THR 66 H -0.08 0.19 0.10 -0.55 8.28 7.95 1n8sA1 THR 66 HA -0.15 0.18 0.29 -0.75 4.39 3.96 1n8sA1 THR 66 HB 0.17 0.07 0.10 -0.04 4.32 4.61 1n8sA1 THR 66 HG23 -0.20 0.01 -0.06 -0.04 1.22 0.92 1n8sA1 ASN 67 H -0.02 0.01 -0.48 -0.55 8.53 7.50 1n8sA1 ASN 67 HA 0.08 0.25 0.86 -0.75 4.76 5.19 1n8sA1 ASN 67 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1n8sA1 ASN 67 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.71 1n8sA1 ASN 67 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.91 1n8sA1 ASN 67 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 1n8sA1 ARG 68 H 0.02 0.36 -0.12 -0.55 8.46 8.17 1n8sA1 ARG 68 HA 0.02 0.15 0.79 -0.75 4.34 4.54 1n8sA1 ARG 68 HB2 -0.01 0.21 0.09 -0.04 1.90 2.15 1n8sA1 ARG 68 HB3 -0.02 -0.05 -0.14 -0.04 1.80 1.56 1n8sA1 ARG 68 HG2 -0.12 -0.10 -0.06 -0.04 1.67 1.35 1n8sA1 ARG 68 HG3 -0.14 0.09 -0.17 -0.04 1.67 1.41 1n8sA1 ARG 68 HD2 -0.03 -0.03 -0.58 -0.04 3.22 2.54 1n8sA1 ARG 68 HD3 -0.04 -0.02 -0.16 -0.04 3.22 2.95 1n8sA1 LYS 69 H 0.03 0.14 0.20 -0.55 8.42 8.23 1n8sA1 LYS 69 HA 0.10 0.12 0.39 -0.75 4.32 4.18 1n8sA1 LYS 69 HB2 0.05 -0.09 0.02 -0.04 1.87 1.81 1n8sA1 LYS 69 HB3 0.07 0.25 0.10 -0.04 1.79 2.18 1n8sA1 LYS 69 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1n8sA1 LYS 69 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 1n8sA1 LYS 69 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 1n8sA1 LYS 69 HD3 0.05 0.08 -0.08 -0.04 1.68 1.69 1n8sA1 LYS 69 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1n8sA1 LYS 69 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1n8sA1 THR 70 H 0.15 0.61 0.34 -0.55 8.28 8.84 1n8sA1 THR 70 HA -0.10 0.24 1.06 -0.75 4.39 4.84 1n8sA1 THR 70 HB 0.15 -0.01 0.13 -0.04 4.32 4.55 1n8sA1 THR 70 HG23 -0.39 -0.04 -0.11 -0.04 1.22 0.65 1n8sA1 ARG 71 H -0.11 0.69 0.39 -0.55 8.46 8.88 1n8sA1 ARG 71 HA 0.06 0.18 0.96 -0.75 4.34 4.79 1n8sA1 ARG 71 HB2 0.07 0.02 0.05 -0.04 1.90 2.00 1n8sA1 ARG 71 HB3 0.20 0.05 0.01 -0.04 1.80 2.03 1n8sA1 ARG 71 HG2 0.06 -0.00 -0.21 -0.04 1.67 1.48 1n8sA1 ARG 71 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 1n8sA1 ARG 71 HD2 0.08 -0.00 -0.13 -0.04 3.22 3.13 1n8sA1 ARG 71 HD3 0.20 -0.03 -0.13 -0.04 3.22 3.21 1n8sA1 PHE 72 H 0.14 0.66 0.43 -0.55 8.34 9.01 1n8sA1 PHE 72 HA -0.04 0.41 0.92 -0.75 4.62 5.16 1n8sA1 PHE 72 HB2 -0.05 -0.08 0.09 -0.04 3.15 3.07 1n8sA1 PHE 72 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.94 1n8sA1 PHE 72 HD2 0.06 0.03 -0.11 -0.04 7.28 7.22 1n8sA1 PHE 72 HE2 -0.44 -0.01 -0.12 -0.04 7.38 6.77 1n8sA1 PHE 72 HZ -0.47 -0.01 -0.15 -0.04 7.32 6.65 1n8sA1 ILE 73 H 0.00 0.43 0.37 -0.55 8.25 8.50 1n8sA1 ILE 73 HA -0.09 0.26 0.92 -0.75 4.18 4.51 1n8sA1 ILE 73 HB -0.17 -0.09 0.23 -0.04 1.89 1.82 1n8sA1 ILE 73 HG12 -0.12 0.01 -0.16 -0.04 1.49 1.17 1n8sA1 ILE 73 HG13 -0.10 0.01 -0.53 -0.04 1.21 0.54 1n8sA1 ILE 73 HG23 -0.31 -0.02 -0.09 -0.04 0.93 0.47 1n8sA1 ILE 73 HD13 -0.15 0.02 -0.14 -0.04 0.88 0.56 1n8sA1 ILE 74 H -0.04 0.87 0.42 -0.55 8.25 8.95 1n8sA1 ILE 74 HA -0.11 0.10 0.92 -0.75 4.18 4.33 1n8sA1 ILE 74 HB -0.03 -0.05 0.17 -0.04 1.89 1.94 1n8sA1 ILE 74 HG12 -0.14 -0.01 -0.08 -0.04 1.49 1.23 1n8sA1 ILE 74 HG13 -0.06 0.00 -0.13 -0.04 1.21 0.98 1n8sA1 ILE 74 HG23 -0.11 0.06 -0.06 -0.04 0.93 0.78 1n8sA1 ILE 74 HD13 -0.15 -0.00 -0.14 -0.04 0.88 0.54 1n8sA1 HIS 75 H -0.25 0.23 0.16 -0.55 8.41 8.01 1n8sA1 HIS 75 HA 0.28 0.08 0.56 -0.75 4.63 4.79 1n8sA1 HIS 75 HB2 0.10 -0.03 0.09 -0.04 3.26 3.38 1n8sA1 HIS 75 HB3 -0.33 0.00 0.07 -0.04 3.20 2.90 1n8sA1 HIS 75 HD2 -0.01 0.02 -0.61 -0.04 6.97 6.32 1n8sA1 HIS 75 HE1 -0.32 -0.26 0.07 -0.04 7.75 7.19 1n8sA1 GLY 76 H 0.45 0.24 -0.11 -0.55 8.43 8.46 1n8sA1 GLY 76 HA2 0.69 0.07 0.46 -0.51 4.01 4.72 1n8sA1 GLY 76 HA3 0.43 -0.00 0.45 -0.51 4.01 4.38 1n8sA1 PHE 77 H 0.38 0.02 0.13 -0.55 8.34 8.32 1n8sA1 PHE 77 HA -0.62 0.11 0.33 -0.75 4.62 3.69 1n8sA1 PHE 77 HB2 -0.14 -0.03 0.15 -0.04 3.15 3.08 1n8sA1 PHE 77 HB3 -0.15 -0.03 0.10 -0.04 3.06 2.94 1n8sA1 PHE 77 HD2 -0.39 -0.06 -0.14 -0.04 7.28 6.65 1n8sA1 PHE 77 HE2 -0.12 0.09 -0.07 -0.04 7.38 7.23 1n8sA1 PHE 77 HZ 0.03 0.03 -0.05 -0.04 7.32 7.29 1n8sA1 ILE 78 H -0.87 0.27 0.15 -0.55 8.25 7.25 1n8sA1 ILE 78 HA 0.04 0.10 0.87 -0.75 4.18 4.43 1n8sA1 ILE 78 HB -0.43 0.00 0.15 -0.04 1.89 1.57 1n8sA1 ILE 78 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.35 1n8sA1 ILE 78 HG13 -0.29 0.23 -0.24 -0.04 1.21 0.87 1n8sA1 ILE 78 HG23 -0.17 -0.01 -0.19 -0.04 0.93 0.52 1n8sA1 ILE 78 HD13 -0.81 -0.03 -0.01 -0.04 0.88 0.00 1n8sA1 ASP 79 H 0.09 0.12 0.06 -0.55 8.40 8.13 1n8sA1 ASP 79 HA -0.15 0.18 0.59 -0.75 4.63 4.50 1n8sA1 ASP 79 HB2 0.28 -0.00 0.07 -0.04 2.71 3.02 1n8sA1 ASP 79 HB3 0.09 -0.00 0.02 -0.04 2.70 2.77 1n8sA1 LYS 80 H -0.01 0.14 0.20 -0.55 8.42 8.19 1n8sA1 LYS 80 HA -0.05 0.08 0.39 -0.75 4.32 3.98 1n8sA1 LYS 80 HB2 -0.01 0.06 0.21 -0.04 1.87 2.08 1n8sA1 LYS 80 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1n8sA1 LYS 80 HG2 -0.03 0.04 0.10 -0.04 1.46 1.52 1n8sA1 LYS 80 HG3 -0.01 0.05 0.07 -0.04 1.46 1.52 1n8sA1 LYS 80 HD2 -0.00 -0.00 -0.08 -0.04 1.69 1.56 1n8sA1 LYS 80 HD3 -0.01 -0.14 0.07 -0.04 1.68 1.56 1n8sA1 LYS 80 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1n8sA1 LYS 80 HE3 -0.01 0.03 0.04 -0.04 2.99 3.00 1n8sA1 GLY 81 H -0.02 0.16 0.12 -0.55 8.43 8.15 1n8sA1 GLY 81 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 1n8sA1 GLY 81 HA3 0.02 0.17 0.61 -0.51 4.01 4.30 1n8sA1 GLU 82 H 0.04 0.44 -0.87 -0.55 8.60 7.66 1n8sA1 GLU 82 HA 0.11 0.04 0.11 -0.75 4.29 3.79 1n8sA1 GLU 82 HB2 0.11 0.12 0.07 -0.04 2.09 2.35 1n8sA1 GLU 82 HB3 0.29 -0.05 0.13 -0.04 1.99 2.32 1n8sA1 GLU 82 HG2 0.07 0.09 -0.05 -0.04 2.34 2.42 1n8sA1 GLU 82 HG3 0.13 -0.05 0.01 -0.04 2.34 2.39 1n8sA1 GLU 83 H 0.01 0.15 -0.55 -0.55 8.60 7.66 1n8sA1 GLU 83 HA -0.08 0.04 0.31 -0.75 4.29 3.81 1n8sA1 GLU 83 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1n8sA1 GLU 83 HB3 -0.05 0.02 0.01 -0.04 1.99 1.92 1n8sA1 GLU 83 HG2 -0.06 0.03 0.01 -0.04 2.34 2.28 1n8sA1 GLU 83 HG3 -0.09 0.03 -0.00 -0.04 2.34 2.24 1n8sA1 ASN 84 H 0.02 0.23 -0.16 -0.55 8.53 8.07 1n8sA1 ASN 84 HA -0.04 0.08 0.44 -0.75 4.76 4.49 1n8sA1 ASN 84 HB2 0.04 0.05 0.01 -0.04 2.88 2.94 1n8sA1 ASN 84 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 1n8sA1 ASN 84 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1n8sA1 ASN 84 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1n8sA1 TRP 85 H 0.19 0.57 -0.25 -0.55 7.97 7.92 1n8sA1 TRP 85 HA -0.15 -0.01 0.22 -0.75 4.62 3.92 1n8sA1 TRP 85 HB2 -0.49 -0.03 0.05 -0.04 3.23 2.72 1n8sA1 TRP 85 HB3 -0.24 0.18 0.16 -0.04 3.23 3.28 1n8sA1 TRP 85 HD1 -0.23 0.23 0.05 -0.04 7.22 7.23 1n8sA1 TRP 85 HE1 -0.13 0.01 -0.06 -0.04 10.20 9.99 1n8sA1 TRP 85 HE3 -0.46 -0.03 -0.32 -0.04 7.59 6.73 1n8sA1 TRP 85 HZ2 0.07 -0.08 -0.08 -0.04 7.44 7.31 1n8sA1 TRP 85 HZ3 -0.27 0.04 -0.14 -0.04 7.13 6.72 1n8sA1 TRP 85 HH2 -0.10 0.02 -0.18 -0.04 7.19 6.88 1n8sA1 LEU 86 H -0.59 0.23 -0.32 -0.55 8.37 7.14 1n8sA1 LEU 86 HA -0.68 0.06 0.33 -0.75 4.35 3.31 1n8sA1 LEU 86 HB2 -0.48 0.03 0.10 -0.04 1.64 1.24 1n8sA1 LEU 86 HB3 -0.50 0.03 0.06 -0.04 1.64 1.19 1n8sA1 LEU 86 HG -2.36 -0.06 -0.08 -0.04 1.64 -0.90 1n8sA1 LEU 86 HD13 -0.41 0.02 0.02 -0.04 0.93 0.52 1n8sA1 LEU 86 HD23 -0.52 -0.02 -0.07 -0.04 0.89 0.24 1n8sA1 ALA 87 H -0.21 0.27 -0.08 -0.55 8.40 7.83 1n8sA1 ALA 87 HA -0.47 0.06 0.21 -0.75 4.34 3.39 1n8sA1 ALA 87 HB3 -0.18 0.02 0.10 -0.04 1.41 1.31 1n8sA1 ASN 88 H -0.06 0.35 -0.23 -0.55 8.53 8.04 1n8sA1 ASN 88 HA -0.06 0.01 0.21 -0.75 4.76 4.17 1n8sA1 ASN 88 HB2 0.06 0.08 0.02 -0.04 2.88 3.00 1n8sA1 ASN 88 HB3 0.03 0.01 -0.04 -0.04 2.79 2.75 1n8sA1 ASN 88 HD21 0.05 -0.03 -0.11 -0.04 7.03 6.90 1n8sA1 ASN 88 HD22 0.07 0.00 -0.11 -0.04 7.74 7.67 1n8sA1 VAL 89 H -0.00 0.39 -0.24 -0.55 8.24 7.84 1n8sA1 VAL 89 HA -0.01 0.01 0.35 -0.75 4.13 3.73 1n8sA1 VAL 89 HB -0.08 0.15 0.03 -0.04 2.12 2.17 1n8sA1 VAL 89 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 1n8sA1 VAL 89 HG23 0.22 0.03 0.01 -0.04 0.95 1.17 1n8sA1 CYS 90 H -0.25 0.36 -0.26 -0.55 8.50 7.81 1n8sA1 CYS 90 HA -0.46 -0.00 0.32 -0.75 4.58 3.69 1n8sA1 CYS 90 HB2 -0.43 0.17 0.23 -0.04 2.97 2.90 1n8sA1 CYS 90 HB3 -0.54 -0.02 -0.03 -0.04 2.97 2.34 1n8sA1 LYS 91 H -0.22 0.48 -0.03 -0.55 8.42 8.09 1n8sA1 LYS 91 HA 0.06 0.01 0.28 -0.75 4.32 3.92 1n8sA1 LYS 91 HB2 -0.02 -0.00 0.04 -0.04 1.87 1.85 1n8sA1 LYS 91 HB3 -0.05 0.09 0.15 -0.04 1.79 1.94 1n8sA1 LYS 91 HG2 0.04 0.02 -0.18 -0.04 1.46 1.30 1n8sA1 LYS 91 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.44 1n8sA1 LYS 91 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 1n8sA1 LYS 91 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1n8sA1 LYS 91 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 1n8sA1 LYS 91 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1n8sA1 ASN 92 H -0.09 0.50 -0.11 -0.55 8.53 8.28 1n8sA1 ASN 92 HA -0.00 -0.01 0.34 -0.75 4.76 4.33 1n8sA1 ASN 92 HB2 -0.07 0.10 0.06 -0.04 2.88 2.92 1n8sA1 ASN 92 HB3 -0.02 -0.03 -0.07 -0.04 2.79 2.63 1n8sA1 ASN 92 HD21 0.04 -0.12 -0.12 -0.04 7.03 6.79 1n8sA1 ASN 92 HD22 0.00 0.31 0.05 -0.04 7.74 8.06 1n8sA1 LEU 93 H -0.30 0.52 -0.18 -0.55 8.37 7.86 1n8sA1 LEU 93 HA -0.11 -0.00 0.36 -0.75 4.35 3.85 1n8sA1 LEU 93 HB2 -0.49 0.11 0.13 -0.04 1.64 1.34 1n8sA1 LEU 93 HB3 -0.12 -0.08 -0.02 -0.04 1.64 1.37 1n8sA1 LEU 93 HG -0.23 0.09 0.04 -0.04 1.64 1.50 1n8sA1 LEU 93 HD13 -0.22 -0.05 -0.14 -0.04 0.93 0.47 1n8sA1 LEU 93 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.48 1n8sA1 PHE 94 H -0.33 0.49 -0.26 -0.55 8.34 7.68 1n8sA1 PHE 94 HA 0.02 0.21 0.27 -0.75 4.62 4.36 1n8sA1 PHE 94 HB2 0.01 0.17 0.12 -0.04 3.15 3.41 1n8sA1 PHE 94 HB3 0.01 -0.08 0.09 -0.04 3.06 3.04 1n8sA1 PHE 94 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 1n8sA1 PHE 94 HE2 0.01 0.18 -0.04 -0.04 7.38 7.49 1n8sA1 PHE 94 HZ 0.08 -0.05 -0.54 -0.04 7.32 6.77 1n8sA1 LYS 95 H 0.08 0.30 -0.23 -0.55 8.42 8.02 1n8sA1 LYS 95 HA 0.09 -0.01 0.50 -0.75 4.32 4.15 1n8sA1 LYS 95 HB2 0.06 0.19 0.13 -0.04 1.87 2.21 1n8sA1 LYS 95 HB3 0.07 -0.06 0.06 -0.04 1.79 1.82 1n8sA1 LYS 95 HG2 0.07 -0.06 0.03 -0.04 1.46 1.46 1n8sA1 LYS 95 HG3 0.09 0.04 -0.00 -0.04 1.46 1.54 1n8sA1 LYS 95 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 1n8sA1 LYS 95 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.66 1n8sA1 LYS 95 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.93 1n8sA1 LYS 95 HE3 0.06 0.02 -0.11 -0.04 2.99 2.92 1n8sA1 VAL 96 H 0.09 0.45 -0.29 -0.55 8.24 7.95 1n8sA1 VAL 96 HA 0.09 0.15 1.03 -0.75 4.13 4.65 1n8sA1 VAL 96 HB 0.16 -0.09 0.14 -0.04 2.12 2.29 1n8sA1 VAL 96 HG13 0.13 0.05 -0.22 -0.04 0.97 0.89 1n8sA1 VAL 96 HG23 0.17 0.04 -0.08 -0.04 0.95 1.04 1n8sA1 GLU 97 H 0.12 0.47 0.17 -0.55 8.60 8.82 1n8sA1 GLU 97 HA 0.08 0.05 0.48 -0.75 4.29 4.15 1n8sA1 GLU 97 HB2 0.08 -0.04 -0.00 -0.04 2.09 2.09 1n8sA1 GLU 97 HB3 0.10 0.10 0.03 -0.04 1.99 2.17 1n8sA1 GLU 97 HG2 0.11 0.00 -0.21 -0.04 2.34 2.20 1n8sA1 GLU 97 HG3 0.10 0.02 -0.22 -0.04 2.34 2.19 1n8sA1 SER 98 H 0.06 0.17 0.13 -0.55 8.46 8.28 1n8sA1 SER 98 HA 0.07 0.08 0.71 -0.75 4.49 4.60 1n8sA1 SER 98 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1n8sA1 SER 98 HB3 0.02 -0.00 0.18 -0.04 3.93 4.08 1n8sA1 VAL 99 H 0.20 0.14 0.15 -0.55 8.24 8.19 1n8sA1 VAL 99 HA 0.02 0.22 0.77 -0.75 4.13 4.39 1n8sA1 VAL 99 HB 0.09 0.00 -0.61 -0.04 2.12 1.56 1n8sA1 VAL 99 HG13 0.12 -0.01 -0.29 -0.04 0.97 0.75 1n8sA1 VAL 99 HG23 0.03 0.02 -0.11 -0.04 0.95 0.86 1n8sA1 ASN 100 H -0.08 0.79 0.27 -0.55 8.53 8.96 1n8sA1 ASN 100 HA -0.06 0.05 0.70 -0.75 4.76 4.70 1n8sA1 ASN 100 HB2 -0.28 -0.01 0.34 -0.04 2.88 2.88 1n8sA1 ASN 100 HB3 -0.30 -0.07 0.05 -0.04 2.79 2.43 1n8sA1 ASN 100 HD21 -0.79 0.45 0.07 -0.04 7.03 6.73 1n8sA1 ASN 100 HD22 -0.55 -0.01 -0.25 -0.04 7.74 6.90 1n8sA1 CYS 101 H 0.17 0.82 0.33 -0.55 8.50 9.27 1n8sA1 CYS 101 HA -0.05 0.30 1.01 -0.75 4.58 5.09 1n8sA1 CYS 101 HB2 -0.06 0.01 -0.07 -0.04 2.97 2.81 1n8sA1 CYS 101 HB3 0.16 -0.02 0.18 -0.04 2.97 3.25 1n8sA1 ILE 102 H -0.17 0.51 0.14 -0.55 8.25 8.18 1n8sA1 ILE 102 HA 0.06 0.16 0.80 -0.75 4.18 4.45 1n8sA1 ILE 102 HB -0.54 -0.01 0.06 -0.04 1.89 1.36 1n8sA1 ILE 102 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 1n8sA1 ILE 102 HG13 -0.17 -0.00 -0.24 -0.04 1.21 0.75 1n8sA1 ILE 102 HG23 0.22 -0.03 -0.28 -0.04 0.93 0.80 1n8sA1 ILE 102 HD13 -0.64 -0.01 -0.14 -0.04 0.88 0.05 1n8sA1 CYS 103 H 0.13 0.37 0.28 -0.55 8.50 8.73 1n8sA1 CYS 103 HA -0.06 0.05 1.00 -0.75 4.58 4.82 1n8sA1 CYS 103 HB2 -0.07 -0.10 0.01 -0.04 2.97 2.77 1n8sA1 CYS 103 HB3 -0.18 -0.01 0.06 -0.04 2.97 2.80 1n8sA1 VAL 104 H -0.11 0.67 0.35 -0.55 8.24 8.60 1n8sA1 VAL 104 HA -0.25 0.18 0.79 -0.75 4.13 4.09 1n8sA1 VAL 104 HB -0.13 -0.03 0.14 -0.04 2.12 2.05 1n8sA1 VAL 104 HG13 -0.32 -0.01 -0.20 -0.04 0.97 0.40 1n8sA1 VAL 104 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1n8sA1 ASP 105 H -0.23 0.64 0.40 -0.55 8.40 8.66 1n8sA1 ASP 105 HA -0.11 0.10 0.78 -0.75 4.63 4.65 1n8sA1 ASP 105 HB2 -0.14 0.04 0.03 -0.04 2.71 2.60 1n8sA1 ASP 105 HB3 -0.10 -0.04 0.21 -0.04 2.70 2.73 1n8sA1 TRP 106 H -0.01 0.15 0.05 -0.55 7.97 7.61 1n8sA1 TRP 106 HA -0.06 0.28 0.24 -0.75 4.62 4.32 1n8sA1 TRP 106 HB2 -0.06 -0.04 -0.01 -0.04 3.23 3.08 1n8sA1 TRP 106 HB3 -0.17 0.11 -0.11 -0.04 3.23 3.02 1n8sA1 TRP 106 HD1 -0.58 0.04 -0.37 -0.04 7.22 6.27 1n8sA1 TRP 106 HE1 -0.29 0.17 -0.20 -0.04 10.20 9.84 1n8sA1 TRP 106 HE3 -0.04 -0.08 -0.18 -0.04 7.59 7.24 1n8sA1 TRP 106 HZ2 0.18 -0.01 -0.09 -0.04 7.44 7.48 1n8sA1 TRP 106 HZ3 -0.08 0.12 -0.42 -0.04 7.13 6.71 1n8sA1 TRP 106 HH2 0.04 -0.03 -0.14 -0.04 7.19 7.03 1n8sA1 LYS 107 H -0.03 0.18 0.10 -0.55 8.42 8.12 1n8sA1 LYS 107 HA -0.36 0.07 0.28 -0.75 4.32 3.56 1n8sA1 LYS 107 HB2 -0.07 -0.00 0.20 -0.04 1.87 1.95 1n8sA1 LYS 107 HB3 -0.11 0.09 0.05 -0.04 1.79 1.78 1n8sA1 LYS 107 HG2 -0.28 0.06 0.06 -0.04 1.46 1.26 1n8sA1 LYS 107 HG3 -0.26 -0.07 0.07 -0.04 1.46 1.16 1n8sA1 LYS 107 HD2 -0.09 -0.01 0.06 -0.04 1.69 1.60 1n8sA1 LYS 107 HD3 -0.11 0.04 0.03 -0.04 1.68 1.60 1n8sA1 LYS 107 HE2 -0.12 0.01 0.02 -0.04 2.99 2.86 1n8sA1 LYS 107 HE3 -0.21 0.02 0.02 -0.04 2.99 2.78 1n8sA1 GLY 108 H 0.03 0.09 -0.14 -0.55 8.43 7.86 1n8sA1 GLY 108 HA2 0.11 -0.00 0.23 -0.51 4.01 3.84 1n8sA1 GLY 108 HA3 0.13 0.19 0.27 -0.51 4.01 4.10 1n8sA1 GLY 109 H 0.24 0.32 -0.12 -0.55 8.43 8.33 1n8sA1 GLY 109 HA2 0.05 0.04 0.40 -0.51 4.01 3.99 1n8sA1 GLY 109 HA3 0.34 -0.08 0.24 -0.51 4.01 4.00 1n8sA1 SER 110 H -0.26 0.45 -0.28 -0.55 8.46 7.82 1n8sA1 SER 110 HA -0.04 0.02 0.58 -0.75 4.49 4.29 1n8sA1 SER 110 HB2 -0.37 -0.12 0.00 -0.04 3.95 3.42 1n8sA1 SER 110 HB3 -2.46 -0.01 -0.05 -0.04 3.93 1.37 1n8sA1 ARG 111 H -0.06 0.53 -0.10 -0.55 8.46 8.28 1n8sA1 ARG 111 HA 0.01 0.08 0.77 -0.75 4.34 4.45 1n8sA1 ARG 111 HB2 0.03 0.05 0.17 -0.04 1.90 2.10 1n8sA1 ARG 111 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.81 1n8sA1 ARG 111 HG2 -0.18 -0.00 -0.02 -0.04 1.67 1.42 1n8sA1 ARG 111 HG3 -0.14 0.18 0.03 -0.04 1.67 1.70 1n8sA1 ARG 111 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 1n8sA1 ARG 111 HD3 -0.13 -0.01 0.01 -0.04 3.22 3.05 1n8sA1 THR 112 H 0.24 0.39 0.05 -0.55 8.28 8.42 1n8sA1 THR 112 HA 0.13 0.04 0.48 -0.75 4.39 4.29 1n8sA1 THR 112 HB -0.13 0.25 -0.51 -0.04 4.32 3.89 1n8sA1 THR 112 HG23 -0.26 0.10 -0.22 -0.04 1.22 0.80 1n8sA1 GLY 113 H 0.05 0.14 0.14 -0.55 8.43 8.22 1n8sA1 GLY 113 HA2 0.15 0.10 0.80 -0.51 4.01 4.55 1n8sA1 GLY 113 HA3 0.05 -0.00 0.37 -0.51 4.01 3.93 1n8sA1 TYR 114 H 0.14 0.06 0.19 -0.55 8.29 8.14 1n8sA1 TYR 114 HA -0.85 0.19 0.26 -0.75 4.56 3.40 1n8sA1 TYR 114 HB2 -0.04 0.05 0.01 -0.04 3.06 3.03 1n8sA1 TYR 114 HB3 -0.10 -0.09 0.08 -0.04 2.98 2.83 1n8sA1 TYR 114 HD2 -0.64 -0.00 -0.06 -0.04 7.15 6.40 1n8sA1 TYR 114 HE2 -0.06 0.00 -0.14 -0.04 6.85 6.62 1n8sA1 THR 115 H -0.01 0.01 -0.15 -0.55 8.28 7.58 1n8sA1 THR 115 HA -0.24 0.14 0.11 -0.75 4.39 3.64 1n8sA1 THR 115 HB -0.06 0.08 -0.13 -0.04 4.32 4.17 1n8sA1 THR 115 HG23 -0.06 0.04 -0.00 -0.04 1.22 1.16 1n8sA1 GLN 116 H -0.15 0.02 -0.53 -0.55 8.47 7.25 1n8sA1 GLN 116 HA -0.18 0.12 0.36 -0.75 4.36 3.90 1n8sA1 GLN 116 HB2 -0.15 -0.12 0.11 -0.04 2.15 1.95 1n8sA1 GLN 116 HB3 -0.36 0.10 0.13 -0.04 2.02 1.85 1n8sA1 GLN 116 HG2 -1.03 0.02 0.02 -0.04 2.40 1.37 1n8sA1 GLN 116 HG3 -1.02 0.02 -0.12 -0.04 2.39 1.23 1n8sA1 GLN 116 HE21 0.02 0.40 0.17 -0.04 6.97 7.51 1n8sA1 GLN 116 HE22 -0.27 -0.14 0.13 -0.04 7.69 7.37 1n8sA1 ALA 117 H -0.30 0.52 -0.06 -0.55 8.40 8.01 1n8sA1 ALA 117 HA -0.10 0.06 0.28 -0.75 4.34 3.82 1n8sA1 ALA 117 HB3 -0.26 0.03 0.11 -0.04 1.41 1.25 1n8sA1 SER 118 H -0.52 0.67 -0.11 -0.55 8.46 7.95 1n8sA1 SER 118 HA -0.08 -0.08 0.14 -0.75 4.49 3.71 1n8sA1 SER 118 HB2 -0.24 0.15 -0.12 -0.04 3.95 3.70 1n8sA1 SER 118 HB3 -0.22 0.04 -0.02 -0.04 3.93 3.68 1n8sA1 GLN 119 H -0.19 0.40 -0.67 -0.55 8.47 7.46 1n8sA1 GLN 119 HA -0.05 0.12 0.59 -0.75 4.36 4.26 1n8sA1 GLN 119 HB2 -0.14 0.25 0.22 -0.04 2.15 2.43 1n8sA1 GLN 119 HB3 -0.10 -0.16 -0.25 -0.04 2.02 1.47 1n8sA1 GLN 119 HG2 -0.06 0.01 -0.07 -0.04 2.40 2.24 1n8sA1 GLN 119 HG3 -0.04 -0.10 -0.25 -0.04 2.39 1.96 1n8sA1 GLN 119 HE21 0.09 -0.11 -0.06 -0.04 6.97 6.85 1n8sA1 GLN 119 HE22 0.06 0.08 -0.00 -0.04 7.69 7.79 1n8sA1 ASN 120 H -0.22 0.56 0.09 -0.55 8.53 8.41 1n8sA1 ASN 120 HA -0.20 -0.00 0.18 -0.75 4.76 3.98 1n8sA1 ASN 120 HB2 -0.07 0.11 -0.01 -0.04 2.88 2.86 1n8sA1 ASN 120 HB3 -0.08 -0.14 0.00 -0.04 2.79 2.53 1n8sA1 ASN 120 HD21 -2.17 -0.09 -0.04 -0.04 7.03 4.69 1n8sA1 ASN 120 HD22 -0.54 0.24 0.12 -0.04 7.74 7.52 1n8sA1 ILE 121 H -0.19 0.63 -0.61 -0.55 8.25 7.53 1n8sA1 ILE 121 HA -0.61 -0.13 0.27 -0.75 4.18 2.96 1n8sA1 ILE 121 HB -0.09 0.22 -0.11 -0.04 1.89 1.86 1n8sA1 ILE 121 HG12 -0.15 0.03 -0.21 -0.04 1.49 1.11 1n8sA1 ILE 121 HG13 -0.35 -0.11 -0.08 -0.04 1.21 0.63 1n8sA1 ILE 121 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 1n8sA1 ILE 121 HD13 -0.61 -0.03 -0.22 -0.04 0.88 -0.02 1n8sA1 ARG 122 H -0.19 0.82 -0.35 -0.55 8.46 8.18 1n8sA1 ARG 122 HA -0.08 0.02 0.04 -0.75 4.34 3.57 1n8sA1 ARG 122 HB2 -0.34 0.03 0.06 -0.04 1.90 1.61 1n8sA1 ARG 122 HB3 -0.18 -0.07 0.02 -0.04 1.80 1.53 1n8sA1 ARG 122 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 1n8sA1 ARG 122 HG3 -0.09 0.27 0.16 -0.04 1.67 1.96 1n8sA1 ARG 122 HD2 -0.35 -0.08 -0.01 -0.04 3.22 2.75 1n8sA1 ARG 122 HD3 -0.90 0.00 -0.01 -0.04 3.22 2.26 1n8sA1 ILE 123 H -0.33 0.55 -0.21 -0.55 8.25 7.71 1n8sA1 ILE 123 HA -0.35 0.06 0.50 -0.75 4.18 3.64 1n8sA1 ILE 123 HB -0.29 0.17 0.14 -0.04 1.89 1.88 1n8sA1 ILE 123 HG12 -0.48 0.14 -0.07 -0.04 1.49 1.04 1n8sA1 ILE 123 HG13 -0.47 -0.09 -0.01 -0.04 1.21 0.59 1n8sA1 ILE 123 HG23 -0.18 -0.03 -0.10 -0.04 0.93 0.57 1n8sA1 ILE 123 HD13 -1.29 0.03 -0.22 -0.04 0.88 -0.65 1n8sA1 VAL 124 H -0.35 0.42 -0.06 -0.55 8.24 7.70 1n8sA1 VAL 124 HA -0.23 -0.05 0.20 -0.75 4.13 3.29 1n8sA1 VAL 124 HB -0.67 0.16 0.01 -0.04 2.12 1.58 1n8sA1 VAL 124 HG13 -0.53 -0.01 -0.07 -0.04 0.97 0.31 1n8sA1 VAL 124 HG23 -0.97 0.01 -0.08 -0.04 0.95 -0.13 1n8sA1 GLY 125 H -0.20 0.47 -0.46 -0.55 8.43 7.69 1n8sA1 GLY 125 HA2 -0.11 0.05 0.52 -0.51 4.01 3.97 1n8sA1 GLY 125 HA3 -0.06 0.10 0.28 -0.51 4.01 3.82 1n8sA1 ALA 126 H 0.00 0.59 -0.00 -0.55 8.40 8.45 1n8sA1 ALA 126 HA 0.08 0.03 0.31 -0.75 4.34 4.01 1n8sA1 ALA 126 HB3 0.17 0.02 0.14 -0.04 1.41 1.71 1n8sA1 GLU 127 H 0.00 0.76 -0.16 -0.55 8.60 8.66 1n8sA1 GLU 127 HA 0.20 -0.03 0.27 -0.75 4.29 3.97 1n8sA1 GLU 127 HB2 0.01 0.10 0.12 -0.04 2.09 2.29 1n8sA1 GLU 127 HB3 0.31 -0.05 -0.01 -0.04 1.99 2.20 1n8sA1 GLU 127 HG2 -0.01 0.18 -0.06 -0.04 2.34 2.42 1n8sA1 GLU 127 HG3 -0.03 -0.11 -0.12 -0.04 2.34 2.04 1n8sA1 VAL 128 H 0.02 0.56 -0.18 -0.55 8.24 8.10 1n8sA1 VAL 128 HA -0.00 -0.07 0.16 -0.75 4.13 3.47 1n8sA1 VAL 128 HB -0.13 0.14 0.18 -0.04 2.12 2.27 1n8sA1 VAL 128 HG13 -0.70 -0.02 -0.07 -0.04 0.97 0.14 1n8sA1 VAL 128 HG23 -0.13 0.09 0.04 -0.04 0.95 0.90 1n8sA1 ALA 129 H 0.03 0.54 -0.14 -0.55 8.40 8.28 1n8sA1 ALA 129 HA 0.03 -0.01 0.22 -0.75 4.34 3.83 1n8sA1 ALA 129 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 1n8sA1 TYR 130 H 0.21 0.69 -0.25 -0.55 8.29 8.39 1n8sA1 TYR 130 HA 0.05 0.01 0.41 -0.75 4.56 4.27 1n8sA1 TYR 130 HB2 0.04 0.10 0.07 -0.04 3.06 3.23 1n8sA1 TYR 130 HB3 0.05 0.10 0.22 -0.04 2.98 3.31 1n8sA1 TYR 130 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 1n8sA1 TYR 130 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1n8sA1 PHE 131 H 0.12 0.55 0.05 -0.55 8.34 8.51 1n8sA1 PHE 131 HA -0.19 -0.10 0.34 -0.75 4.62 3.92 1n8sA1 PHE 131 HB2 -0.43 0.01 0.09 -0.04 3.15 2.78 1n8sA1 PHE 131 HB3 -0.15 0.14 0.06 -0.04 3.06 3.07 1n8sA1 PHE 131 HD2 -0.71 0.01 -0.12 -0.04 7.28 6.42 1n8sA1 PHE 131 HE2 -0.36 0.02 -0.20 -0.04 7.38 6.79 1n8sA1 PHE 131 HZ -0.23 -0.01 -0.17 -0.04 7.32 6.88 1n8sA1 VAL 132 H 0.12 0.73 -0.21 -0.55 8.24 8.33 1n8sA1 VAL 132 HA 0.30 -0.03 0.27 -0.75 4.13 3.92 1n8sA1 VAL 132 HB 0.08 0.12 0.11 -0.04 2.12 2.40 1n8sA1 VAL 132 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.01 1n8sA1 VAL 132 HG23 0.05 0.03 -0.05 -0.04 0.95 0.93 1n8sA1 GLU 133 H 0.11 0.68 -0.04 -0.55 8.60 8.80 1n8sA1 GLU 133 HA 0.08 0.05 0.50 -0.75 4.29 4.17 1n8sA1 GLU 133 HB2 0.11 0.18 0.22 -0.04 2.09 2.55 1n8sA1 GLU 133 HB3 0.08 -0.10 0.01 -0.04 1.99 1.95 1n8sA1 GLU 133 HG2 0.07 -0.05 0.07 -0.04 2.34 2.38 1n8sA1 GLU 133 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 1n8sA1 PHE 134 H 0.09 0.62 -0.21 -0.55 8.34 8.28 1n8sA1 PHE 134 HA -0.18 -0.03 0.40 -0.75 4.62 4.06 1n8sA1 PHE 134 HB2 -0.49 0.03 0.08 -0.04 3.15 2.73 1n8sA1 PHE 134 HB3 -0.29 0.21 0.23 -0.04 3.06 3.17 1n8sA1 PHE 134 HD2 -0.40 0.02 -0.03 -0.04 7.28 6.83 1n8sA1 PHE 134 HE2 -0.24 -0.01 -0.11 -0.04 7.38 6.98 1n8sA1 PHE 134 HZ -0.26 -0.14 -0.17 -0.04 7.32 6.71 1n8sA1 LEU 135 H 0.08 0.57 0.00 -0.55 8.37 8.49 1n8sA1 LEU 135 HA -0.27 -0.07 0.24 -0.75 4.35 3.50 1n8sA1 LEU 135 HB2 0.24 0.20 0.05 -0.04 1.64 2.09 1n8sA1 LEU 135 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 1n8sA1 LEU 135 HG 0.38 0.13 0.04 -0.04 1.64 2.14 1n8sA1 LEU 135 HD13 0.28 0.00 -0.10 -0.04 0.93 1.06 1n8sA1 LEU 135 HD23 -0.21 -0.04 -0.09 -0.04 0.89 0.52 1n8sA1 GLN 136 H 0.06 0.36 -0.52 -0.55 8.47 7.83 1n8sA1 GLN 136 HA 0.11 -0.15 0.29 -0.75 4.36 3.86 1n8sA1 GLN 136 HB2 0.10 0.15 0.05 -0.04 2.15 2.41 1n8sA1 GLN 136 HB3 0.05 0.21 0.15 -0.04 2.02 2.38 1n8sA1 GLN 136 HG2 0.02 -0.02 -0.29 -0.04 2.40 2.07 1n8sA1 GLN 136 HG3 0.06 -0.07 -0.20 -0.04 2.39 2.13 1n8sA1 GLN 136 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1n8sA1 GLN 136 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.58 1n8sA1 SER 137 H -0.10 0.52 0.10 -0.55 8.46 8.43 1n8sA1 SER 137 HA -0.06 0.06 0.43 -0.75 4.49 4.17 1n8sA1 SER 137 HB2 -0.07 -0.06 0.01 -0.04 3.95 3.80 1n8sA1 SER 137 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.94 1n8sA1 ALA 138 H -0.51 0.57 0.10 -0.55 8.40 8.02 1n8sA1 ALA 138 HA -0.48 -0.03 0.40 -0.75 4.34 3.48 1n8sA1 ALA 138 HB3 -1.65 -0.05 0.02 -0.04 1.41 -0.30 1n8sA1 PHE 139 H -0.32 0.50 -0.21 -0.55 8.34 7.76 1n8sA1 PHE 139 HA -0.07 0.16 0.80 -0.75 4.62 4.75 1n8sA1 PHE 139 HB2 -0.10 0.11 0.04 -0.04 3.15 3.16 1n8sA1 PHE 139 HB3 -0.03 -0.04 0.09 -0.04 3.06 3.04 1n8sA1 PHE 139 HD2 -0.23 0.05 -0.06 -0.04 7.28 7.00 1n8sA1 PHE 139 HE2 -0.17 -0.04 -0.10 -0.04 7.38 7.03 1n8sA1 PHE 139 HZ -0.04 -0.11 -0.06 -0.04 7.32 7.07 1n8sA1 GLY 140 H 0.00 0.45 -0.06 -0.55 8.43 8.28 1n8sA1 GLY 140 HA2 0.05 0.08 0.37 -0.51 4.01 4.00 1n8sA1 GLY 140 HA3 0.08 -0.01 0.49 -0.51 4.01 4.06 1n8sA1 TYR 141 H 0.24 0.33 -0.32 -0.55 8.29 7.99 1n8sA1 TYR 141 HA 0.08 0.12 0.54 -0.75 4.56 4.55 1n8sA1 TYR 141 HB2 0.15 0.02 -0.15 -0.04 3.06 3.04 1n8sA1 TYR 141 HB3 0.14 -0.15 -0.18 -0.04 2.98 2.74 1n8sA1 TYR 141 HD2 0.13 0.02 -0.09 -0.04 7.15 7.17 1n8sA1 TYR 141 HE2 0.09 0.03 -0.10 -0.04 6.85 6.83 1n8sA1 SER 142 H -0.04 0.22 0.19 -0.55 8.46 8.28 1n8sA1 SER 142 HA 0.02 0.09 0.30 -0.75 4.49 4.15 1n8sA1 SER 142 HB2 -0.03 0.08 0.14 -0.04 3.95 4.09 1n8sA1 SER 142 HB3 -0.12 -0.04 0.05 -0.04 3.93 3.79 1n8sA1 PRO 143 HA 0.11 0.05 0.56 -0.51 4.44 4.65 1n8sA1 PRO 143 HB2 0.05 0.16 -0.12 -0.04 2.28 2.33 1n8sA1 PRO 143 HB3 0.08 -0.06 -0.10 -0.04 2.02 1.90 1n8sA1 PRO 143 HG2 0.07 0.06 0.00 -0.04 2.03 2.13 1n8sA1 PRO 143 HG3 0.12 0.11 0.02 -0.04 2.03 2.23 1n8sA1 PRO 143 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1n8sA1 PRO 143 HD3 0.07 0.20 0.15 -0.04 3.65 4.02 1n8sA1 SER 144 H -0.00 0.11 -0.15 -0.55 8.46 7.87 1n8sA1 SER 144 HA 0.03 0.08 0.42 -0.75 4.49 4.27 1n8sA1 SER 144 HB2 -0.04 -0.00 -0.03 -0.04 3.95 3.84 1n8sA1 SER 144 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1n8sA1 ASN 145 H -0.14 0.43 -0.61 -0.55 8.53 7.66 1n8sA1 ASN 145 HA -0.04 0.13 0.67 -0.75 4.76 4.77 1n8sA1 ASN 145 HB2 -0.61 0.13 0.01 -0.04 2.88 2.36 1n8sA1 ASN 145 HB3 -0.12 -0.14 0.15 -0.04 2.79 2.64 1n8sA1 ASN 145 HD21 -0.29 -0.05 -0.03 -0.04 7.03 6.62 1n8sA1 ASN 145 HD22 -1.10 0.07 -0.05 -0.04 7.74 6.62 1n8sA1 VAL 146 H 0.08 0.71 -0.02 -0.55 8.24 8.46 1n8sA1 VAL 146 HA 0.20 0.35 0.96 -0.75 4.13 4.89 1n8sA1 VAL 146 HB 0.18 -0.06 0.20 -0.04 2.12 2.40 1n8sA1 VAL 146 HG13 0.41 -0.03 -0.06 -0.04 0.97 1.25 1n8sA1 VAL 146 HG23 0.27 -0.01 0.01 -0.04 0.95 1.18 1n8sA1 HIS 147 H 0.22 0.45 0.45 -0.55 8.41 8.99 1n8sA1 HIS 147 HA 0.09 0.23 0.98 -0.75 4.63 5.17 1n8sA1 HIS 147 HB2 0.08 0.06 -0.14 -0.04 3.26 3.22 1n8sA1 HIS 147 HB3 0.07 -0.04 0.11 -0.04 3.20 3.30 1n8sA1 HIS 147 HD2 0.04 0.09 -0.20 -0.04 6.97 6.86 1n8sA1 HIS 147 HE1 0.12 -0.07 -0.20 -0.04 7.75 7.56 1n8sA1 VAL 148 H -0.01 0.68 0.35 -0.55 8.24 8.71 1n8sA1 VAL 148 HA -0.01 0.15 1.02 -0.75 4.13 4.54 1n8sA1 VAL 148 HB -0.05 -0.03 0.14 -0.04 2.12 2.13 1n8sA1 VAL 148 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 1n8sA1 VAL 148 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1n8sA1 ILE 149 H -0.14 0.71 0.41 -0.55 8.25 8.68 1n8sA1 ILE 149 HA -0.23 0.15 0.82 -0.75 4.18 4.17 1n8sA1 ILE 149 HB -0.19 0.06 0.20 -0.04 1.89 1.92 1n8sA1 ILE 149 HG12 -0.42 -0.01 -0.14 -0.04 1.49 0.88 1n8sA1 ILE 149 HG13 -0.82 0.01 -0.35 -0.04 1.21 0.01 1n8sA1 ILE 149 HG23 -0.26 -0.03 -0.16 -0.04 0.93 0.44 1n8sA1 ILE 149 HD13 -0.15 0.00 -0.18 -0.04 0.88 0.52 1n8sA1 GLY 150 H -0.07 0.70 0.35 -0.55 8.43 8.86 1n8sA1 GLY 150 HA2 0.08 0.35 0.86 -0.51 4.01 4.78 1n8sA1 GLY 150 HA3 -0.01 0.05 -0.07 -0.51 4.01 3.47 1n8sA1 HIS 151 H 0.32 0.49 0.11 -0.55 8.41 8.79 1n8sA1 HIS 151 HA 0.01 0.39 0.74 -0.75 4.63 5.02 1n8sA1 HIS 151 HB2 0.17 0.00 -0.08 -0.04 3.26 3.32 1n8sA1 HIS 151 HB3 0.47 -0.06 0.02 -0.04 3.20 3.59 1n8sA1 HIS 151 HD2 0.36 -0.04 -0.14 -0.04 6.97 7.10 1n8sA1 HIS 151 HE1 -0.68 0.33 -0.18 -0.04 7.75 7.18 1n8sA1 SER 152 H -0.20 0.46 0.11 -0.55 8.46 8.29 1n8sA1 SER 152 HA 0.26 0.31 0.35 -0.75 4.49 4.66 1n8sA1 SER 152 HB2 0.31 -0.10 0.49 -0.04 3.95 4.61 1n8sA1 SER 152 HB3 0.45 0.06 0.31 -0.04 3.93 4.70 1n8sA1 LEU 153 H 0.39 0.10 0.21 -0.55 8.37 8.52 1n8sA1 LEU 153 HA 0.03 0.10 0.33 -0.75 4.35 4.05 1n8sA1 LEU 153 HB2 0.40 -0.11 0.23 -0.04 1.64 2.12 1n8sA1 LEU 153 HB3 0.29 0.10 -0.01 -0.04 1.64 1.98 1n8sA1 LEU 153 HG -0.05 0.10 -0.17 -0.04 1.64 1.48 1n8sA1 LEU 153 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1n8sA1 LEU 153 HD23 -0.51 -0.01 0.01 -0.04 0.89 0.34 1n8sA1 GLY 154 H 0.28 0.25 -0.32 -0.55 8.43 8.10 1n8sA1 GLY 154 HA2 0.00 -0.01 0.16 -0.51 4.01 3.65 1n8sA1 GLY 154 HA3 0.17 0.34 0.10 -0.51 4.01 4.11 1n8sA1 ALA 155 H -0.05 0.47 -0.83 -0.55 8.40 7.45 1n8sA1 ALA 155 HA -0.11 0.06 0.29 -0.75 4.34 3.83 1n8sA1 ALA 155 HB3 -0.29 0.00 -0.06 -0.04 1.41 1.01 1n8sA1 HIS 156 H -0.28 0.34 -0.15 -0.55 8.41 7.77 1n8sA1 HIS 156 HA -0.15 -0.00 0.25 -0.75 4.63 3.98 1n8sA1 HIS 156 HB2 -0.55 0.15 0.14 -0.04 3.26 2.96 1n8sA1 HIS 156 HB3 -0.41 0.15 0.04 -0.04 3.20 2.93 1n8sA1 HIS 156 HD2 -0.95 -0.10 -0.06 -0.04 6.97 5.82 1n8sA1 HIS 156 HE1 -0.04 0.07 -0.05 -0.04 7.75 7.68 1n8sA1 ALA 157 H -0.11 0.23 -0.34 -0.55 8.40 7.62 1n8sA1 ALA 157 HA -0.15 0.10 0.44 -0.75 4.34 3.98 1n8sA1 ALA 157 HB3 -0.31 0.03 -0.03 -0.04 1.41 1.06 1n8sA1 ALA 158 H -0.10 0.69 -0.14 -0.55 8.40 8.30 1n8sA1 ALA 158 HA -0.10 -0.04 0.22 -0.75 4.34 3.68 1n8sA1 ALA 158 HB3 -0.08 0.04 0.02 -0.04 1.41 1.34 1n8sA1 GLY 159 H -0.04 0.37 -0.33 -0.55 8.43 7.87 1n8sA1 GLY 159 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.70 1n8sA1 GLY 159 HA3 0.03 0.03 0.08 -0.51 4.01 3.63 1n8sA1 GLU 160 H 0.01 0.35 -0.46 -0.55 8.60 7.95 1n8sA1 GLU 160 HA 0.10 0.13 0.55 -0.75 4.29 4.32 1n8sA1 GLU 160 HB2 0.06 0.14 0.08 -0.04 2.09 2.33 1n8sA1 GLU 160 HB3 -0.01 -0.04 0.20 -0.04 1.99 2.10 1n8sA1 GLU 160 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 1n8sA1 GLU 160 HG3 0.07 -0.10 -0.14 -0.04 2.34 2.13 1n8sA1 ALA 161 H -0.03 0.65 0.07 -0.55 8.40 8.54 1n8sA1 ALA 161 HA 0.00 0.06 0.27 -0.75 4.34 3.92 1n8sA1 ALA 161 HB3 -0.08 0.03 0.15 -0.04 1.41 1.47 1n8sA1 GLY 162 H 0.00 0.59 -0.30 -0.55 8.43 8.18 1n8sA1 GLY 162 HA2 0.03 -0.12 0.22 -0.51 4.01 3.63 1n8sA1 GLY 162 HA3 0.02 0.26 0.36 -0.51 4.01 4.14 1n8sA1 ARG 163 H 0.04 0.34 -0.41 -0.55 8.46 7.88 1n8sA1 ARG 163 HA 0.05 0.02 0.35 -0.75 4.34 4.01 1n8sA1 ARG 163 HB2 0.07 0.31 0.29 -0.04 1.90 2.53 1n8sA1 ARG 163 HB3 0.09 0.02 0.20 -0.04 1.80 2.06 1n8sA1 ARG 163 HG2 0.07 -0.08 -0.03 -0.04 1.67 1.59 1n8sA1 ARG 163 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 1n8sA1 ARG 163 HD2 0.12 0.08 0.09 -0.04 3.22 3.47 1n8sA1 ARG 163 HD3 0.17 0.01 0.05 -0.04 3.22 3.41 1n8sA1 ARG 164 H 0.06 0.57 -0.08 -0.55 8.46 8.45 1n8sA1 ARG 164 HA 0.05 0.03 0.48 -0.75 4.34 4.15 1n8sA1 ARG 164 HB2 0.06 0.07 0.09 -0.04 1.90 2.08 1n8sA1 ARG 164 HB3 0.05 -0.05 0.04 -0.04 1.80 1.80 1n8sA1 ARG 164 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 1n8sA1 ARG 164 HG3 0.08 0.17 -0.03 -0.04 1.67 1.85 1n8sA1 ARG 164 HD2 0.09 -0.06 -0.22 -0.04 3.22 2.99 1n8sA1 ARG 164 HD3 0.07 -0.03 -0.15 -0.04 3.22 3.07 1n8sA1 THR 165 H 0.05 0.59 -0.05 -0.55 8.28 8.31 1n8sA1 THR 165 HA 0.06 0.03 0.39 -0.75 4.39 4.12 1n8sA1 THR 165 HB 0.06 -0.10 0.09 -0.04 4.32 4.32 1n8sA1 THR 165 HG23 0.06 -0.00 0.03 -0.04 1.22 1.27 1n8sA1 ASN 166 H 0.05 0.21 -1.19 -0.55 8.53 7.05 1n8sA1 ASN 166 HA 0.04 0.12 0.36 -0.75 4.76 4.53 1n8sA1 ASN 166 HB2 0.04 -0.02 -0.33 -0.04 2.88 2.53 1n8sA1 ASN 166 HB3 0.04 -0.07 0.16 -0.04 2.79 2.87 1n8sA1 ASN 166 HD21 0.04 -0.15 0.11 -0.04 7.03 6.99 1n8sA1 ASN 166 HD22 0.04 0.26 0.08 -0.04 7.74 8.08 1n8sA1 GLY 167 H 0.05 0.57 -0.10 -0.55 8.43 8.40 1n8sA1 GLY 167 HA2 0.05 0.11 -0.18 -0.51 4.01 3.49 1n8sA1 GLY 167 HA3 0.06 0.10 -0.03 -0.51 4.01 3.62 1n8sA1 THR 168 H 0.05 0.12 -0.32 -0.55 8.28 7.59 1n8sA1 THR 168 HA 0.05 0.18 0.82 -0.75 4.39 4.69 1n8sA1 THR 168 HB 0.05 -0.18 0.01 -0.04 4.32 4.16 1n8sA1 THR 168 HG23 0.04 0.05 0.00 -0.04 1.22 1.27 1n8sA1 ILE 169 H 0.06 0.02 -0.04 -0.55 8.25 7.74 1n8sA1 ILE 169 HA 0.08 0.06 0.44 -0.75 4.18 4.02 1n8sA1 ILE 169 HB 0.06 0.09 0.05 -0.04 1.89 2.05 1n8sA1 ILE 169 HG12 0.09 0.02 0.04 -0.04 1.49 1.60 1n8sA1 ILE 169 HG13 0.06 -0.01 0.01 -0.04 1.21 1.23 1n8sA1 ILE 169 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.68 1n8sA1 ILE 169 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1n8sA1 GLY 170 H 0.09 0.33 0.13 -0.55 8.43 8.44 1n8sA1 GLY 170 HA2 0.09 0.01 0.47 -0.51 4.01 4.07 1n8sA1 GLY 170 HA3 0.09 0.23 0.40 -0.51 4.01 4.22 1n8sA1 ARG 171 H 0.16 0.36 0.16 -0.55 8.46 8.58 1n8sA1 ARG 171 HA 0.08 0.38 1.03 -0.75 4.34 5.07 1n8sA1 ARG 171 HB2 0.20 0.06 -0.29 -0.04 1.90 1.83 1n8sA1 ARG 171 HB3 0.18 -0.06 -0.07 -0.04 1.80 1.80 1n8sA1 ARG 171 HG2 0.33 -0.13 -0.36 -0.04 1.67 1.47 1n8sA1 ARG 171 HG3 -0.12 0.25 -0.06 -0.04 1.67 1.70 1n8sA1 ARG 171 HD2 -0.06 -0.06 -0.19 -0.04 3.22 2.87 1n8sA1 ARG 171 HD3 0.26 0.01 -0.19 -0.04 3.22 3.26 1n8sA1 ILE 172 H -0.02 0.44 0.29 -0.55 8.25 8.41 1n8sA1 ILE 172 HA -0.02 0.17 1.04 -0.75 4.18 4.63 1n8sA1 ILE 172 HB -0.04 -0.08 -0.09 -0.04 1.89 1.63 1n8sA1 ILE 172 HG12 0.02 -0.01 -0.42 -0.04 1.49 1.04 1n8sA1 ILE 172 HG13 -0.01 0.00 -0.28 -0.04 1.21 0.89 1n8sA1 ILE 172 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.66 1n8sA1 ILE 172 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 1n8sA1 THR 173 H -0.10 0.60 0.37 -0.55 8.28 8.61 1n8sA1 THR 173 HA -0.05 0.28 1.04 -0.75 4.39 4.91 1n8sA1 THR 173 HB -0.11 -0.07 0.10 -0.04 4.32 4.20 1n8sA1 THR 173 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.92 1n8sA1 GLY 174 H -0.09 0.34 0.14 -0.55 8.43 8.27 1n8sA1 GLY 174 HA2 -0.11 0.25 0.97 -0.51 4.01 4.61 1n8sA1 GLY 174 HA3 -0.14 -0.01 0.30 -0.51 4.01 3.64 1n8sA1 LEU 175 H -0.03 0.88 0.21 -0.55 8.37 8.88 1n8sA1 LEU 175 HA -0.07 0.16 1.08 -0.75 4.35 4.77 1n8sA1 LEU 175 HB2 0.03 -0.08 0.04 -0.04 1.64 1.60 1n8sA1 LEU 175 HB3 -0.10 -0.05 -0.08 -0.04 1.64 1.37 1n8sA1 LEU 175 HG -0.12 0.03 -0.30 -0.04 1.64 1.21 1n8sA1 LEU 175 HD13 -0.17 -0.01 -0.22 -0.04 0.93 0.49 1n8sA1 LEU 175 HD23 -0.05 0.05 -0.18 -0.04 0.89 0.67 1n8sA1 ASP 176 H -0.12 0.26 -0.15 -0.55 8.40 7.84 1n8sA1 ASP 176 HA -0.08 0.12 0.28 -0.75 4.63 4.20 1n8sA1 ASP 176 HB2 0.02 0.03 -0.17 -0.04 2.71 2.55 1n8sA1 ASP 176 HB3 0.15 0.00 0.22 -0.04 2.70 3.03 1n8sA1 PRO 177 HA -0.26 0.07 0.18 -0.51 4.44 3.92 1n8sA1 PRO 177 HB2 -0.08 0.05 -0.01 -0.04 2.28 2.19 1n8sA1 PRO 177 HB3 -0.67 0.06 -0.03 -0.04 2.02 1.34 1n8sA1 PRO 177 HG2 -0.22 0.10 -0.08 -0.04 2.03 1.80 1n8sA1 PRO 177 HG3 -0.26 -0.02 -0.06 -0.04 2.03 1.65 1n8sA1 PRO 177 HD2 -0.22 0.18 -0.01 -0.04 3.68 3.59 1n8sA1 PRO 177 HD3 -0.21 -0.10 -0.01 -0.04 3.65 3.29 1n8sA1 ALA 178 H 0.08 0.01 -0.13 -0.55 8.40 7.82 1n8sA1 ALA 178 HA 0.35 0.25 0.50 -0.75 4.34 4.68 1n8sA1 ALA 178 HB3 0.50 -0.05 0.08 -0.04 1.41 1.89 1n8sA1 GLU 179 H 0.16 0.56 0.24 -0.55 8.60 9.01 1n8sA1 GLU 179 HA 0.19 0.10 0.75 -0.75 4.29 4.57 1n8sA1 GLU 179 HB2 0.04 0.28 -0.41 -0.04 2.09 1.96 1n8sA1 GLU 179 HB3 -0.08 -0.06 0.06 -0.04 1.99 1.87 1n8sA1 GLU 179 HG2 0.03 -0.15 -0.09 -0.04 2.34 2.08 1n8sA1 GLU 179 HG3 0.07 -0.09 0.04 -0.04 2.34 2.32 1n8sA1 PRO 180 HA -0.05 0.01 0.47 -0.51 4.44 4.37 1n8sA1 PRO 180 HB2 -0.28 0.01 0.07 -0.04 2.28 2.04 1n8sA1 PRO 180 HB3 -0.21 0.03 0.13 -0.04 2.02 1.93 1n8sA1 PRO 180 HG2 -0.87 -0.02 0.08 -0.04 2.03 1.18 1n8sA1 PRO 180 HG3 -0.41 0.03 0.08 -0.04 2.03 1.69 1n8sA1 PRO 180 HD2 -0.08 0.07 0.11 -0.04 3.68 3.74 1n8sA1 PRO 180 HD3 -0.32 0.16 0.26 -0.04 3.65 3.71 1n8sA1 CYS 181 H -0.07 0.15 0.19 -0.55 8.50 8.22 1n8sA1 CYS 181 HA -0.23 0.13 0.11 -0.75 4.58 3.83 1n8sA1 CYS 181 HB2 -0.57 0.14 -0.04 -0.04 2.97 2.46 1n8sA1 CYS 181 HB3 -0.49 0.07 0.03 -0.04 2.97 2.54 1n8sA1 PHE 182 H 0.06 0.47 -0.51 -0.55 8.34 7.81 1n8sA1 PHE 182 HA -0.15 0.30 1.08 -0.75 4.62 5.09 1n8sA1 PHE 182 HB2 -0.05 0.18 -0.10 -0.04 3.15 3.14 1n8sA1 PHE 182 HB3 -0.44 -0.09 -0.05 -0.04 3.06 2.44 1n8sA1 PHE 182 HD2 -0.22 0.10 -0.24 -0.04 7.28 6.88 1n8sA1 PHE 182 HE2 -0.10 0.03 -0.02 -0.04 7.38 7.24 1n8sA1 PHE 182 HZ -0.13 0.04 0.01 -0.04 7.32 7.19 1n8sA1 GLN 183 H 0.06 0.25 0.10 -0.55 8.47 8.34 1n8sA1 GLN 183 HA 0.09 0.09 0.39 -0.75 4.36 4.17 1n8sA1 GLN 183 HB2 0.08 0.02 0.15 -0.04 2.15 2.36 1n8sA1 GLN 183 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 1n8sA1 GLN 183 HG2 0.04 0.02 -0.10 -0.04 2.40 2.31 1n8sA1 GLN 183 HG3 0.06 -0.00 0.07 -0.04 2.39 2.48 1n8sA1 GLN 183 HE21 0.06 0.09 0.08 -0.04 6.97 7.16 1n8sA1 GLN 183 HE22 0.03 0.01 0.02 -0.04 7.69 7.72 1n8sA1 GLY 184 H 0.04 0.19 0.17 -0.55 8.43 8.28 1n8sA1 GLY 184 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1n8sA1 GLY 184 HA3 -0.01 0.01 0.34 -0.51 4.01 3.83 1n8sA1 THR 185 H -0.03 0.23 -0.97 -0.55 8.28 6.96 1n8sA1 THR 185 HA -0.09 -0.00 0.44 -0.75 4.39 3.97 1n8sA1 THR 185 HB -0.17 0.01 -0.05 -0.04 4.32 4.06 1n8sA1 THR 185 HG23 -0.16 0.10 -0.49 -0.04 1.22 0.63 1n8sA1 PRO 186 HA -0.07 0.10 0.26 -0.51 4.44 4.22 1n8sA1 PRO 186 HB2 -0.17 -0.09 -0.02 -0.04 2.28 1.95 1n8sA1 PRO 186 HB3 -0.10 0.03 0.08 -0.04 2.02 2.00 1n8sA1 PRO 186 HG2 -0.15 0.01 0.07 -0.04 2.03 1.92 1n8sA1 PRO 186 HG3 -0.09 0.08 0.06 -0.04 2.03 2.04 1n8sA1 PRO 186 HD2 -0.20 0.10 0.11 -0.04 3.68 3.66 1n8sA1 PRO 186 HD3 -0.12 0.12 0.21 -0.04 3.65 3.82 1n8sA1 GLU 187 H -0.05 0.11 0.08 -0.55 8.60 8.19 1n8sA1 GLU 187 HA -0.02 0.15 -0.01 -0.75 4.29 3.65 1n8sA1 GLU 187 HB2 -0.03 -0.06 0.03 -0.04 2.09 1.98 1n8sA1 GLU 187 HB3 -0.01 0.08 -0.10 -0.04 1.99 1.91 1n8sA1 GLU 187 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 1n8sA1 GLU 187 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 1n8sA1 LEU 188 H -0.12 -0.05 -0.34 -0.55 8.37 7.31 1n8sA1 LEU 188 HA -0.04 0.11 0.43 -0.75 4.35 4.10 1n8sA1 LEU 188 HB2 -0.17 -0.06 0.06 -0.04 1.64 1.43 1n8sA1 LEU 188 HB3 -0.44 -0.06 0.06 -0.04 1.64 1.15 1n8sA1 LEU 188 HG -0.31 0.04 -0.07 -0.04 1.64 1.26 1n8sA1 LEU 188 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1n8sA1 LEU 188 HD23 -0.20 -0.02 0.01 -0.04 0.89 0.64 1n8sA1 VAL 189 H -0.31 0.15 -0.18 -0.55 8.24 7.36 1n8sA1 VAL 189 HA -0.27 0.04 0.15 -0.75 4.13 3.30 1n8sA1 VAL 189 HB -0.27 0.13 -0.04 -0.04 2.12 1.91 1n8sA1 VAL 189 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.62 1n8sA1 VAL 189 HG23 -0.78 -0.03 -0.16 -0.04 0.95 -0.06 1n8sA1 ARG 190 H -0.02 0.24 -0.73 -0.55 8.46 7.40 1n8sA1 ARG 190 HA 0.03 0.07 0.69 -0.75 4.34 4.39 1n8sA1 ARG 190 HB2 0.06 -0.17 -0.00 -0.04 1.90 1.74 1n8sA1 ARG 190 HB3 0.07 0.02 -0.27 -0.04 1.80 1.58 1n8sA1 ARG 190 HG2 -0.01 0.18 -0.44 -0.04 1.67 1.36 1n8sA1 ARG 190 HG3 0.03 0.01 -0.46 -0.04 1.67 1.21 1n8sA1 ARG 190 HD2 0.09 -0.09 -0.11 -0.04 3.22 3.08 1n8sA1 ARG 190 HD3 0.04 0.24 -0.02 -0.04 3.22 3.44 1n8sA1 LEU 191 H 0.47 0.02 0.03 -0.55 8.37 8.35 1n8sA1 LEU 191 HA 0.06 0.10 0.27 -0.75 4.35 4.02 1n8sA1 LEU 191 HB2 -0.03 -0.03 -0.14 -0.04 1.64 1.39 1n8sA1 LEU 191 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1n8sA1 LEU 191 HG -0.05 0.13 -0.33 -0.04 1.64 1.34 1n8sA1 LEU 191 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1n8sA1 LEU 191 HD23 -0.15 -0.04 -0.17 -0.04 0.89 0.48 1n8sA1 ASP 192 H 0.00 0.31 0.26 -0.55 8.40 8.42 1n8sA1 ASP 192 HA -0.01 0.21 0.58 -0.75 4.63 4.66 1n8sA1 ASP 192 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.69 1n8sA1 ASP 192 HB3 0.01 0.19 -0.56 -0.04 2.70 2.31 1n8sA1 PRO 193 HA -0.26 -0.01 0.11 -0.51 4.44 3.76 1n8sA1 PRO 193 HB2 -0.16 0.02 -0.07 -0.04 2.28 2.03 1n8sA1 PRO 193 HB3 -0.77 0.06 -0.04 -0.04 2.02 1.22 1n8sA1 PRO 193 HG2 -0.11 0.00 -0.10 -0.04 2.03 1.78 1n8sA1 PRO 193 HG3 -0.20 -0.01 -0.45 -0.04 2.03 1.33 1n8sA1 PRO 193 HD2 -0.06 0.07 0.06 -0.04 3.68 3.71 1n8sA1 PRO 193 HD3 -0.05 0.16 0.03 -0.04 3.65 3.75 1n8sA1 SER 194 H -0.03 0.04 -0.55 -0.55 8.46 7.38 1n8sA1 SER 194 HA 0.05 0.29 0.72 -0.75 4.49 4.80 1n8sA1 SER 194 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 1n8sA1 SER 194 HB3 0.02 -0.03 0.00 -0.04 3.93 3.89 1n8sA1 ASP 195 H 0.00 0.40 -0.16 -0.55 8.40 8.09 1n8sA1 ASP 195 HA 0.04 0.16 0.56 -0.75 4.63 4.63 1n8sA1 ASP 195 HB2 0.00 -0.05 0.05 -0.04 2.71 2.67 1n8sA1 ASP 195 HB3 0.02 -0.08 0.11 -0.04 2.70 2.71 1n8sA1 ALA 196 H 0.07 0.44 -0.35 -0.55 8.40 8.01 1n8sA1 ALA 196 HA 0.07 0.03 0.29 -0.75 4.34 3.98 1n8sA1 ALA 196 HB3 0.07 0.01 -0.44 -0.04 1.41 1.01 1n8sA1 LYS 197 H 0.10 0.73 0.04 -0.55 8.42 8.74 1n8sA1 LYS 197 HA 0.12 0.04 0.52 -0.75 4.32 4.24 1n8sA1 LYS 197 HB2 0.11 0.16 0.26 -0.04 1.87 2.36 1n8sA1 LYS 197 HB3 0.08 -0.10 0.10 -0.04 1.79 1.83 1n8sA1 LYS 197 HG2 0.07 0.15 -0.26 -0.04 1.46 1.38 1n8sA1 LYS 197 HG3 0.06 -0.11 -0.02 -0.04 1.46 1.35 1n8sA1 LYS 197 HD2 0.05 -0.11 0.06 -0.04 1.69 1.66 1n8sA1 LYS 197 HD3 0.07 0.19 0.03 -0.04 1.68 1.93 1n8sA1 LYS 197 HE2 0.05 -0.02 0.14 -0.04 2.99 3.11 1n8sA1 LYS 197 HE3 0.04 -0.11 0.05 -0.04 2.99 2.92 1n8sA1 PHE 198 H 0.18 0.46 0.09 -0.55 8.34 8.53 1n8sA1 PHE 198 HA 0.09 0.13 0.78 -0.75 4.62 4.87 1n8sA1 PHE 198 HB2 -0.04 0.06 -0.20 -0.04 3.15 2.93 1n8sA1 PHE 198 HB3 0.03 0.07 0.01 -0.04 3.06 3.14 1n8sA1 PHE 198 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 1n8sA1 PHE 198 HE2 0.08 -0.05 -0.22 -0.04 7.38 7.15 1n8sA1 PHE 198 HZ 0.12 -0.07 -0.18 -0.04 7.32 7.14 1n8sA1 VAL 199 H 0.36 0.29 0.21 -0.55 8.24 8.55 1n8sA1 VAL 199 HA -0.21 0.32 1.05 -0.75 4.13 4.53 1n8sA1 VAL 199 HB -0.10 -0.14 0.02 -0.04 2.12 1.85 1n8sA1 VAL 199 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1n8sA1 VAL 199 HG23 0.01 0.07 -0.30 -0.04 0.95 0.68 1n8sA1 ASP 200 H -0.23 0.52 0.31 -0.55 8.40 8.45 1n8sA1 ASP 200 HA -0.03 0.16 0.96 -0.75 4.63 4.96 1n8sA1 ASP 200 HB2 0.25 0.02 0.06 -0.04 2.71 3.00 1n8sA1 ASP 200 HB3 -0.42 0.05 -0.19 -0.04 2.70 2.10 1n8sA1 VAL 201 H -0.01 0.56 0.40 -0.55 8.24 8.64 1n8sA1 VAL 201 HA -0.08 0.25 0.99 -0.75 4.13 4.54 1n8sA1 VAL 201 HB -0.21 -0.02 0.00 -0.04 2.12 1.85 1n8sA1 VAL 201 HG13 -0.33 -0.01 -0.07 -0.04 0.97 0.51 1n8sA1 VAL 201 HG23 -0.09 -0.00 -0.32 -0.04 0.95 0.49 1n8sA1 ILE 202 H -0.11 0.39 0.29 -0.55 8.25 8.27 1n8sA1 ILE 202 HA 0.05 0.23 1.00 -0.75 4.18 4.71 1n8sA1 ILE 202 HB -0.04 -0.09 0.21 -0.04 1.89 1.93 1n8sA1 ILE 202 HG12 0.08 0.04 -0.11 -0.04 1.49 1.47 1n8sA1 ILE 202 HG13 0.07 -0.03 -0.28 -0.04 1.21 0.93 1n8sA1 ILE 202 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1n8sA1 ILE 202 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 1n8sA1 HIS 203 H -0.10 0.46 0.14 -0.55 8.41 8.37 1n8sA1 HIS 203 HA -0.12 -0.02 0.60 -0.75 4.63 4.35 1n8sA1 HIS 203 HB2 -0.66 -0.01 0.13 -0.04 3.26 2.68 1n8sA1 HIS 203 HB3 -0.10 0.07 0.07 -0.04 3.20 3.20 1n8sA1 HIS 203 HD2 -0.80 0.05 -0.19 -0.04 6.97 5.99 1n8sA1 HIS 203 HE1 -0.00 0.55 -0.37 -0.04 7.75 7.89 1n8sA1 THR 204 H 0.06 -0.03 0.11 -0.55 8.28 7.87 1n8sA1 THR 204 HA 0.06 0.19 0.38 -0.75 4.39 4.27 1n8sA1 THR 204 HB -0.05 -0.01 -0.06 -0.04 4.32 4.15 1n8sA1 THR 204 HG23 -0.10 0.03 -0.30 -0.04 1.22 0.80 1n8sA1 ASP 205 H 0.07 0.07 0.01 -0.55 8.40 8.00 1n8sA1 ASP 205 HA 0.04 0.36 0.70 -0.75 4.63 4.98 1n8sA1 ASP 205 HB2 0.05 -0.01 -0.48 -0.04 2.71 2.22 1n8sA1 ASP 205 HB3 0.09 -0.06 0.10 -0.04 2.70 2.79 1n8sA1 GLY 206 H 0.12 0.62 -0.43 -0.55 8.43 8.19 1n8sA1 GLY 206 HA2 0.13 0.11 -0.32 -0.51 4.01 3.42 1n8sA1 GLY 206 HA3 0.16 0.05 0.15 -0.51 4.01 3.87 1n8sA1 ALA 207 H 0.06 0.11 -0.52 -0.55 8.40 7.51 1n8sA1 ALA 207 HA 0.04 0.03 0.47 -0.75 4.34 4.13 1n8sA1 ALA 207 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 1n8sA1 PRO 208 HA -0.00 0.15 0.73 -0.51 4.44 4.80 1n8sA1 PRO 208 HB2 -0.00 -0.10 -0.10 -0.04 2.28 2.03 1n8sA1 PRO 208 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1n8sA1 PRO 208 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1n8sA1 PRO 208 HG3 0.01 0.11 -0.00 -0.04 2.03 2.11 1n8sA1 PRO 208 HD2 0.02 0.02 0.17 -0.04 3.68 3.84 1n8sA1 PRO 208 HD3 0.03 0.18 0.14 -0.04 3.65 3.95 1n8sA1 ILE 209 H -0.06 0.24 0.11 -0.55 8.25 7.99 1n8sA1 ILE 209 HA -0.09 -0.16 0.39 -0.75 4.18 3.57 1n8sA1 ILE 209 HB -0.26 0.21 -0.09 -0.04 1.89 1.70 1n8sA1 ILE 209 HG12 -0.42 -0.01 -0.06 -0.04 1.49 0.95 1n8sA1 ILE 209 HG13 -0.22 -0.02 -0.33 -0.04 1.21 0.60 1n8sA1 ILE 209 HG23 -0.13 0.01 0.05 -0.04 0.93 0.81 1n8sA1 ILE 209 HD13 -0.42 -0.04 -0.08 -0.04 0.88 0.30 1n8sA1 VAL 210 H -0.06 0.31 -0.03 -0.55 8.24 7.91 1n8sA1 VAL 210 HA -0.04 0.19 0.76 -0.75 4.13 4.28 1n8sA1 VAL 210 HB -0.05 0.04 0.10 -0.04 2.12 2.16 1n8sA1 VAL 210 HG13 -0.03 0.06 -0.07 -0.04 0.97 0.89 1n8sA1 VAL 210 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.67 1n8sA1 PRO 211 HA -0.02 0.20 0.40 -0.51 4.44 4.51 1n8sA1 PRO 211 HB2 -0.00 -0.08 -0.04 -0.04 2.28 2.11 1n8sA1 PRO 211 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1n8sA1 PRO 211 HG2 0.00 0.05 -0.07 -0.04 2.03 1.97 1n8sA1 PRO 211 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 1n8sA1 PRO 211 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 1n8sA1 PRO 211 HD3 -0.01 0.14 0.34 -0.04 3.65 4.08 1n8sA1 ASN 212 H -0.01 0.11 -0.39 -0.55 8.53 7.70 1n8sA1 ASN 212 HA 0.02 0.19 0.73 -0.75 4.76 4.95 1n8sA1 ASN 212 HB2 0.02 0.04 0.04 -0.04 2.88 2.95 1n8sA1 ASN 212 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 1n8sA1 ASN 212 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1n8sA1 ASN 212 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 1n8sA1 LEU 213 H -0.02 0.60 0.00 -0.55 8.37 8.41 1n8sA1 LEU 213 HA -0.03 -0.00 0.37 -0.75 4.35 3.93 1n8sA1 LEU 213 HB2 0.15 0.18 -0.05 -0.04 1.64 1.88 1n8sA1 LEU 213 HB3 0.43 -0.11 0.29 -0.04 1.64 2.21 1n8sA1 LEU 213 HG -0.02 -0.05 0.06 -0.04 1.64 1.58 1n8sA1 LEU 213 HD13 0.02 0.03 -0.19 -0.04 0.93 0.76 1n8sA1 LEU 213 HD23 0.18 -0.03 0.03 -0.04 0.89 1.03 1n8sA1 GLY 214 H -0.00 0.40 -0.31 -0.55 8.43 7.98 1n8sA1 GLY 214 HA2 0.07 0.06 0.51 -0.51 4.01 4.14 1n8sA1 GLY 214 HA3 0.03 0.08 -0.36 -0.51 4.01 3.25 1n8sA1 PHE 215 H 0.20 0.39 0.17 -0.55 8.34 8.55 1n8sA1 PHE 215 HA -0.10 -0.05 0.25 -0.75 4.62 3.96 1n8sA1 PHE 215 HB2 0.01 0.09 0.17 -0.04 3.15 3.38 1n8sA1 PHE 215 HB3 -0.69 -0.01 -0.04 -0.04 3.06 2.28 1n8sA1 PHE 215 HD2 -0.32 0.02 0.09 -0.04 7.28 7.02 1n8sA1 PHE 215 HE2 -0.07 -0.02 0.03 -0.04 7.38 7.28 1n8sA1 PHE 215 HZ 0.16 -0.02 0.03 -0.04 7.32 7.45 1n8sA1 GLY 216 H 0.08 0.29 -0.29 -0.55 8.43 7.96 1n8sA1 GLY 216 HA2 0.14 0.16 0.38 -0.51 4.01 4.17 1n8sA1 GLY 216 HA3 0.12 -0.15 0.05 -0.51 4.01 3.52 1n8sA1 MET 217 H 0.11 0.60 0.04 -0.55 8.47 8.67 1n8sA1 MET 217 HA 0.12 0.01 0.60 -0.75 4.52 4.51 1n8sA1 MET 217 HB2 0.09 -0.01 -0.08 -0.04 2.15 2.10 1n8sA1 MET 217 HB3 0.16 -0.18 -0.05 -0.04 2.03 1.92 1n8sA1 MET 217 HG2 0.18 -0.14 -0.01 -0.04 2.63 2.62 1n8sA1 MET 217 HG3 0.21 0.31 -0.55 -0.04 2.56 2.49 1n8sA1 MET 217 HE3 0.15 -0.00 -0.13 -0.04 2.10 2.07 1n8sA1 SER 218 H 0.15 -0.05 0.17 -0.55 8.46 8.18 1n8sA1 SER 218 HA 0.25 0.14 0.59 -0.75 4.49 4.71 1n8sA1 SER 218 HB2 0.09 -0.08 -0.03 -0.04 3.95 3.89 1n8sA1 SER 218 HB3 0.11 0.06 0.04 -0.04 3.93 4.10 1n8sA1 GLN 219 H 0.16 -0.13 0.07 -0.55 8.47 8.01 1n8sA1 GLN 219 HA 0.10 0.04 0.30 -0.75 4.36 4.05 1n8sA1 GLN 219 HB2 0.08 -0.02 0.08 -0.04 2.15 2.25 1n8sA1 GLN 219 HB3 0.12 -0.09 0.08 -0.04 2.02 2.09 1n8sA1 GLN 219 HG2 0.09 0.17 -0.36 -0.04 2.40 2.26 1n8sA1 GLN 219 HG3 0.07 0.01 0.03 -0.04 2.39 2.45 1n8sA1 GLN 219 HE21 0.03 -0.03 0.04 -0.04 6.97 6.96 1n8sA1 GLN 219 HE22 0.04 0.10 0.01 -0.04 7.69 7.79 1n8sA1 VAL 220 H 0.11 0.10 0.14 -0.55 8.24 8.04 1n8sA1 VAL 220 HA 0.23 0.01 0.61 -0.75 4.13 4.22 1n8sA1 VAL 220 HB 0.09 -0.03 0.20 -0.04 2.12 2.33 1n8sA1 VAL 220 HG13 0.08 0.03 -0.04 -0.04 0.97 1.00 1n8sA1 VAL 220 HG23 0.21 0.03 -0.04 -0.04 0.95 1.10 1n8sA1 VAL 221 H 0.11 0.09 0.04 -0.55 8.24 7.94 1n8sA1 VAL 221 HA 0.03 0.19 0.52 -0.75 4.13 4.12 1n8sA1 VAL 221 HB 0.02 0.20 -0.01 -0.04 2.12 2.29 1n8sA1 VAL 221 HG13 0.09 0.02 -0.30 -0.04 0.97 0.74 1n8sA1 VAL 221 HG23 -0.06 -0.03 -0.22 -0.04 0.95 0.60 1n8sA1 GLY 222 H 0.02 0.06 -0.08 -0.55 8.43 7.89 1n8sA1 GLY 222 HA2 -0.09 0.22 0.73 -0.51 4.01 4.36 1n8sA1 GLY 222 HA3 -0.03 0.02 0.11 -0.51 4.01 3.59 1n8sA1 HIS 223 H 0.16 0.73 0.39 -0.55 8.41 9.14 1n8sA1 HIS 223 HA 0.10 -0.10 1.17 -0.75 4.63 5.05 1n8sA1 HIS 223 HB2 0.32 0.05 0.28 -0.04 3.26 3.88 1n8sA1 HIS 223 HB3 0.18 0.30 0.43 -0.04 3.20 4.07 1n8sA1 HIS 223 HD2 0.11 -0.02 -0.06 -0.04 6.97 6.95 1n8sA1 HIS 223 HE1 0.12 0.21 -0.07 -0.04 7.75 7.96 1n8sA1 LEU 224 H 0.16 0.17 0.27 -0.55 8.37 8.43 1n8sA1 LEU 224 HA 0.14 0.39 0.92 -0.75 4.35 5.05 1n8sA1 LEU 224 HB2 0.03 -0.17 0.19 -0.04 1.64 1.65 1n8sA1 LEU 224 HB3 -0.52 0.01 -0.05 -0.04 1.64 1.04 1n8sA1 LEU 224 HG 0.57 0.02 -0.03 -0.04 1.64 2.16 1n8sA1 LEU 224 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.92 1n8sA1 LEU 224 HD23 0.19 0.04 -0.16 -0.04 0.89 0.92 1n8sA1 ASP 225 H -0.01 0.83 0.07 -0.55 8.40 8.75 1n8sA1 ASP 225 HA -0.11 0.13 1.10 -0.75 4.63 5.00 1n8sA1 ASP 225 HB2 0.09 0.08 0.01 -0.04 2.71 2.85 1n8sA1 ASP 225 HB3 -0.11 0.03 -0.05 -0.04 2.70 2.53 1n8sA1 PHE 226 H -0.06 0.51 0.25 -0.55 8.34 8.49 1n8sA1 PHE 226 HA 0.03 0.14 0.55 -0.75 4.62 4.59 1n8sA1 PHE 226 HB2 -0.08 -0.03 0.18 -0.04 3.15 3.18 1n8sA1 PHE 226 HB3 -0.06 -0.02 -0.08 -0.04 3.06 2.85 1n8sA1 PHE 226 HD2 -0.06 0.03 -0.14 -0.04 7.28 7.07 1n8sA1 PHE 226 HE2 -0.31 0.05 -0.17 -0.04 7.38 6.92 1n8sA1 PHE 226 HZ -0.36 0.04 -0.23 -0.04 7.32 6.74 1n8sA1 PHE 227 H -0.03 0.66 0.30 -0.55 8.34 8.72 1n8sA1 PHE 227 HA -0.03 0.34 1.09 -0.75 4.62 5.27 1n8sA1 PHE 227 HB2 -0.61 -0.07 0.18 -0.04 3.15 2.60 1n8sA1 PHE 227 HB3 -0.17 -0.08 -0.02 -0.04 3.06 2.75 1n8sA1 PHE 227 HD2 -0.33 0.03 -0.05 -0.04 7.28 6.88 1n8sA1 PHE 227 HE2 -0.37 0.06 -0.04 -0.04 7.38 6.99 1n8sA1 PHE 227 HZ -0.48 0.07 -0.12 -0.04 7.32 6.75 1n8sA1 PRO 228 HA -0.02 0.07 0.44 -0.51 4.44 4.42 1n8sA1 PRO 228 HB2 0.15 0.03 -0.13 -0.04 2.28 2.29 1n8sA1 PRO 228 HB3 -0.07 0.02 -0.06 -0.04 2.02 1.87 1n8sA1 PRO 228 HG2 0.14 0.16 0.06 -0.04 2.03 2.35 1n8sA1 PRO 228 HG3 0.16 -0.01 -0.08 -0.04 2.03 2.06 1n8sA1 PRO 228 HD2 0.04 0.45 -0.24 -0.04 3.68 3.90 1n8sA1 PRO 228 HD3 0.07 0.04 -0.23 -0.04 3.65 3.49 1n8sA1 ASN 229 H -0.07 0.66 0.46 -0.55 8.53 9.03 1n8sA1 ASN 229 HA -0.14 0.02 0.46 -0.75 4.76 4.35 1n8sA1 ASN 229 HB2 0.04 0.11 -0.11 -0.04 2.88 2.88 1n8sA1 ASN 229 HB3 0.06 0.04 0.25 -0.04 2.79 3.10 1n8sA1 ASN 229 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 1n8sA1 ASN 229 HD22 0.08 -0.05 -0.39 -0.04 7.74 7.34 1n8sA1 GLY 230 H -0.51 0.32 -0.33 -0.55 8.43 7.37 1n8sA1 GLY 230 HA2 -0.24 -0.04 0.30 -0.51 4.01 3.52 1n8sA1 GLY 230 HA3 -0.63 -0.01 0.50 -0.51 4.01 3.36 1n8sA1 GLY 231 H 0.03 0.39 -0.49 -0.55 8.43 7.81 1n8sA1 GLY 231 HA2 0.13 0.14 -0.02 -0.51 4.01 3.75 1n8sA1 GLY 231 HA3 0.40 -0.04 0.15 -0.51 4.01 4.01 1n8sA1 VAL 232 H 0.04 0.12 -0.38 -0.55 8.24 7.47 1n8sA1 VAL 232 HA 0.07 -0.05 0.71 -0.75 4.13 4.10 1n8sA1 VAL 232 HB 0.06 0.03 -0.02 -0.04 2.12 2.15 1n8sA1 VAL 232 HG13 0.05 -0.04 -0.21 -0.04 0.97 0.73 1n8sA1 VAL 232 HG23 0.07 0.01 -0.38 -0.04 0.95 0.61 1n8sA1 GLU 233 H 0.04 0.26 0.09 -0.55 8.60 8.45 1n8sA1 GLU 233 HA 0.03 0.18 0.98 -0.75 4.29 4.72 1n8sA1 GLU 233 HB2 0.06 -0.00 0.07 -0.04 2.09 2.17 1n8sA1 GLU 233 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 1n8sA1 GLU 233 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 1n8sA1 GLU 233 HG3 0.05 -0.05 -0.19 -0.04 2.34 2.11 1n8sA1 MET 234 H 0.02 0.13 0.05 -0.55 8.47 8.12 1n8sA1 MET 234 HA 0.10 0.25 0.82 -0.75 4.52 4.94 1n8sA1 MET 234 HB2 0.01 -0.14 -0.10 -0.04 2.15 1.88 1n8sA1 MET 234 HB3 0.15 0.12 -0.07 -0.04 2.03 2.19 1n8sA1 MET 234 HG2 0.00 -0.05 -0.33 -0.04 2.63 2.22 1n8sA1 MET 234 HG3 -0.08 -0.03 -0.15 -0.04 2.56 2.26 1n8sA1 MET 234 HE3 0.05 0.07 -0.45 -0.04 2.10 1.73 1n8sA1 PRO 235 HA 0.08 -0.01 0.55 -0.51 4.44 4.54 1n8sA1 PRO 235 HB2 0.10 -0.01 -0.09 -0.04 2.28 2.24 1n8sA1 PRO 235 HB3 0.10 0.02 0.07 -0.04 2.02 2.16 1n8sA1 PRO 235 HG2 0.19 0.23 0.11 -0.04 2.03 2.52 1n8sA1 PRO 235 HG3 0.13 0.07 0.01 -0.04 2.03 2.20 1n8sA1 PRO 235 HD2 0.15 0.08 0.25 -0.04 3.68 4.11 1n8sA1 PRO 235 HD3 0.12 0.18 0.12 -0.04 3.65 4.02 1n8sA1 GLY 236 H 0.05 0.16 0.09 -0.55 8.43 8.19 1n8sA1 GLY 236 HA2 0.04 0.00 0.35 -0.51 4.01 3.89 1n8sA1 GLY 236 HA3 0.08 0.27 0.76 -0.51 4.01 4.61 1n8sA1 CYS 237 H 0.03 0.51 -0.31 -0.55 8.50 8.19 1n8sA1 CYS 237 HA -0.02 0.03 0.62 -0.75 4.58 4.46 1n8sA1 CYS 237 HB2 -0.01 0.16 0.11 -0.04 2.97 3.19 1n8sA1 CYS 237 HB3 -0.06 -0.01 -0.13 -0.04 2.97 2.73 1n8sA1 LYS 238 H -0.03 0.08 0.24 -0.55 8.42 8.16 1n8sA1 LYS 238 HA -0.01 0.06 0.33 -0.75 4.32 3.95 1n8sA1 LYS 238 HB2 -0.04 -0.08 -0.01 -0.04 1.87 1.70 1n8sA1 LYS 238 HB3 -0.01 0.06 0.12 -0.04 1.79 1.92 1n8sA1 LYS 238 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1n8sA1 LYS 238 HG3 -0.01 0.06 0.11 -0.04 1.46 1.59 1n8sA1 LYS 238 HD2 -0.05 -0.14 0.16 -0.04 1.69 1.62 1n8sA1 LYS 238 HD3 -0.03 0.00 0.09 -0.04 1.68 1.71 1n8sA1 LYS 238 HE2 -0.01 0.03 0.11 -0.04 2.99 3.07 1n8sA1 LYS 238 HE3 -0.01 0.16 0.27 -0.04 2.99 3.36 1n8sA1 LYS 239 H -0.00 0.11 0.22 -0.55 8.42 8.19 1n8sA1 LYS 239 HA -0.03 0.13 0.81 -0.75 4.32 4.47 1n8sA1 LYS 239 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1n8sA1 LYS 239 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 1n8sA1 LYS 239 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1n8sA1 LYS 239 HG3 0.01 -0.08 -0.06 -0.04 1.46 1.29 1n8sA1 LYS 239 HD2 0.02 0.19 -0.03 -0.04 1.69 1.83 1n8sA1 LYS 239 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1n8sA1 LYS 239 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 1n8sA1 LYS 239 HE3 0.02 -0.09 -0.30 -0.04 2.99 2.58 1n8sA1 ASN 240 H -0.00 0.22 0.22 -0.55 8.53 8.42 1n8sA1 ASN 240 HA 0.02 0.01 0.59 -0.75 4.76 4.62 1n8sA1 ASN 240 HB2 0.08 0.14 -0.00 -0.04 2.88 3.05 1n8sA1 ASN 240 HB3 0.10 0.04 0.01 -0.04 2.79 2.91 1n8sA1 ASN 240 HD21 -0.41 0.23 0.23 -0.04 7.03 7.04 1n8sA1 ASN 240 HD22 0.06 0.11 0.19 -0.04 7.74 8.06 1n8sA1 ILE 241 H 0.04 0.05 0.16 -0.55 8.25 7.95 1n8sA1 ILE 241 HA 0.02 0.06 0.34 -0.75 4.18 3.85 1n8sA1 ILE 241 HB 0.03 0.03 0.09 -0.04 1.89 1.99 1n8sA1 ILE 241 HG12 0.02 0.01 0.05 -0.04 1.49 1.53 1n8sA1 ILE 241 HG13 0.02 0.03 0.02 -0.04 1.21 1.24 1n8sA1 ILE 241 HG23 0.02 0.01 0.07 -0.04 0.93 0.99 1n8sA1 ILE 241 HD13 0.03 -0.02 0.10 -0.04 0.88 0.94 1n8sA1 LEU 242 H 0.02 0.03 0.16 -0.55 8.37 8.03 1n8sA1 LEU 242 HA 0.02 0.23 0.51 -0.75 4.35 4.36 1n8sA1 LEU 242 HB2 0.01 -0.07 0.15 -0.04 1.64 1.69 1n8sA1 LEU 242 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.54 1n8sA1 LEU 242 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1n8sA1 LEU 242 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1n8sA1 LEU 242 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 1n8sA1 SER 243 H 0.00 0.76 0.29 -0.55 8.46 8.97 1n8sA1 SER 243 HA 0.00 0.01 0.32 -0.75 4.49 4.07 1n8sA1 SER 243 HB2 0.01 0.19 0.10 -0.04 3.95 4.21 1n8sA1 SER 243 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.81 1n8sA1 GLN 244 H -0.00 0.18 0.11 -0.55 8.47 8.21 1n8sA1 GLN 244 HA -0.01 0.11 0.71 -0.75 4.36 4.42 1n8sA1 GLN 244 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.12 1n8sA1 GLN 244 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1n8sA1 GLN 244 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.41 1n8sA1 GLN 244 HG3 -0.00 0.04 0.03 -0.04 2.39 2.42 1n8sA1 GLN 244 HE21 0.00 0.04 -0.06 -0.04 6.97 6.91 1n8sA1 GLN 244 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1n8sA1 ILE 245 H -0.01 0.11 -0.34 -0.55 8.25 7.46 1n8sA1 ILE 245 HA -0.02 0.17 0.80 -0.75 4.18 4.37 1n8sA1 ILE 245 HB -0.01 0.05 -0.05 -0.04 1.89 1.85 1n8sA1 ILE 245 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.40 1n8sA1 ILE 245 HG13 -0.01 -0.06 -0.30 -0.04 1.21 0.80 1n8sA1 ILE 245 HG23 -0.00 -0.02 0.07 -0.04 0.93 0.94 1n8sA1 ILE 245 HD13 -0.02 0.00 0.01 -0.04 0.88 0.83 1n8sA1 VAL 246 H -0.04 0.23 0.01 -0.55 8.24 7.89 1n8sA1 VAL 246 HA -0.03 0.20 0.97 -0.75 4.13 4.52 1n8sA1 VAL 246 HB -0.09 -0.04 0.02 -0.04 2.12 1.97 1n8sA1 VAL 246 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 1n8sA1 VAL 246 HG23 -0.04 0.05 -0.14 -0.04 0.95 0.78 1n8sA1 ASP 247 H -0.03 0.25 0.10 -0.55 8.40 8.18 1n8sA1 ASP 247 HA -0.01 0.15 0.72 -0.75 4.63 4.73 1n8sA1 ASP 247 HB2 0.00 0.14 0.09 -0.04 2.71 2.90 1n8sA1 ASP 247 HB3 0.00 0.01 0.23 -0.04 2.70 2.90 1n8sA1 ILE 248 H -0.06 0.34 0.07 -0.55 8.25 8.04 1n8sA1 ILE 248 HA -0.12 0.12 0.31 -0.75 4.18 3.73 1n8sA1 ILE 248 HB -0.11 -0.04 0.17 -0.04 1.89 1.86 1n8sA1 ILE 248 HG12 -0.30 0.02 -0.04 -0.04 1.49 1.12 1n8sA1 ILE 248 HG13 -0.15 0.08 0.04 -0.04 1.21 1.14 1n8sA1 ILE 248 HG23 -0.60 0.01 -0.01 -0.04 0.93 0.30 1n8sA1 ILE 248 HD13 -0.30 0.03 0.03 -0.04 0.88 0.60 1n8sA1 ASP 249 H 0.05 0.16 0.03 -0.55 8.40 8.10 1n8sA1 ASP 249 HA 0.25 -0.05 0.49 -0.75 4.63 4.57 1n8sA1 ASP 249 HB2 0.08 0.02 0.14 -0.04 2.71 2.91 1n8sA1 ASP 249 HB3 0.12 0.12 0.07 -0.04 2.70 2.96 1n8sA1 GLY 250 H 0.07 0.09 -0.39 -0.55 8.43 7.64 1n8sA1 GLY 250 HA2 0.08 0.04 0.30 -0.51 4.01 3.92 1n8sA1 GLY 250 HA3 0.05 0.09 0.27 -0.51 4.01 3.92 1n8sA1 ILE 251 H 0.05 0.48 -0.06 -0.55 8.25 8.17 1n8sA1 ILE 251 HA 0.00 0.05 0.37 -0.75 4.18 3.84 1n8sA1 ILE 251 HB 0.04 0.10 0.22 -0.04 1.89 2.20 1n8sA1 ILE 251 HG12 -0.22 0.07 0.05 -0.04 1.49 1.34 1n8sA1 ILE 251 HG13 -0.08 0.10 0.04 -0.04 1.21 1.22 1n8sA1 ILE 251 HG23 -0.53 -0.00 -0.11 -0.04 0.93 0.25 1n8sA1 ILE 251 HD13 -0.30 -0.03 -0.05 -0.04 0.88 0.46 1n8sA1 TRP 252 H 0.35 0.54 -0.01 -0.55 7.97 8.30 1n8sA1 TRP 252 HA 0.28 0.00 0.38 -0.75 4.62 4.52 1n8sA1 TRP 252 HB2 0.25 -0.05 0.12 -0.04 3.23 3.51 1n8sA1 TRP 252 HB3 0.16 -0.02 0.25 -0.04 3.23 3.58 1n8sA1 TRP 252 HD1 0.07 0.25 -0.11 -0.04 7.22 7.39 1n8sA1 TRP 252 HE1 -0.04 0.58 0.12 -0.04 10.20 10.82 1n8sA1 TRP 252 HE3 0.44 -0.00 0.03 -0.04 7.59 8.01 1n8sA1 TRP 252 HZ2 -0.02 0.08 -0.04 -0.04 7.44 7.42 1n8sA1 TRP 252 HZ3 0.21 -0.09 0.09 -0.04 7.13 7.30 1n8sA1 TRP 252 HH2 0.22 -0.24 0.02 -0.04 7.19 7.15 1n8sA1 GLU 253 H 0.23 0.62 0.19 -0.55 8.60 9.09 1n8sA1 GLU 253 HA -0.05 0.10 0.58 -0.75 4.29 4.16 1n8sA1 GLU 253 HB2 0.07 -0.10 -0.03 -0.04 2.09 1.99 1n8sA1 GLU 253 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 1n8sA1 GLU 253 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.30 1n8sA1 GLU 253 HG3 0.18 0.15 -0.01 -0.04 2.34 2.62 1n8sA1 GLY 254 H 0.06 0.20 -0.38 -0.55 8.43 7.76 1n8sA1 GLY 254 HA2 0.06 0.07 0.26 -0.51 4.01 3.89 1n8sA1 GLY 254 HA3 -0.02 0.11 0.67 -0.51 4.01 4.26 1n8sA1 THR 255 H 0.05 0.24 0.23 -0.55 8.28 8.25 1n8sA1 THR 255 HA 0.03 0.16 0.81 -0.75 4.39 4.64 1n8sA1 THR 255 HB 0.04 -0.04 -0.02 -0.04 4.32 4.25 1n8sA1 THR 255 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1n8sA1 ARG 256 H 0.05 0.29 -0.05 -0.55 8.46 8.20 1n8sA1 ARG 256 HA 0.04 0.14 0.68 -0.75 4.34 4.44 1n8sA1 ARG 256 HB2 0.04 -0.21 -0.15 -0.04 1.90 1.53 1n8sA1 ARG 256 HB3 0.04 0.13 -0.03 -0.04 1.80 1.90 1n8sA1 ARG 256 HG2 0.02 -0.10 0.07 -0.04 1.67 1.61 1n8sA1 ARG 256 HG3 0.03 0.02 0.13 -0.04 1.67 1.81 1n8sA1 ARG 256 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1n8sA1 ARG 256 HD3 0.03 0.14 0.03 -0.04 3.22 3.38 1n8sA1 ASP 257 H 0.07 0.11 0.16 -0.55 8.40 8.19 1n8sA1 ASP 257 HA 0.09 0.25 0.86 -0.75 4.63 5.07 1n8sA1 ASP 257 HB2 0.07 -0.03 0.05 -0.04 2.71 2.76 1n8sA1 ASP 257 HB3 0.07 -0.03 0.05 -0.04 2.70 2.76 1n8sA1 PHE 258 H 0.16 0.26 0.07 -0.55 8.34 8.28 1n8sA1 PHE 258 HA 0.00 0.08 0.49 -0.75 4.62 4.45 1n8sA1 PHE 258 HB2 0.03 0.10 -0.24 -0.04 3.15 2.99 1n8sA1 PHE 258 HB3 -0.00 -0.03 -0.06 -0.04 3.06 2.93 1n8sA1 PHE 258 HD2 -0.30 -0.02 0.01 -0.04 7.28 6.92 1n8sA1 PHE 258 HE2 -0.31 0.03 0.10 -0.04 7.38 7.16 1n8sA1 PHE 258 HZ 0.10 -0.05 0.13 -0.04 7.32 7.46 1n8sA1 ALA 259 H -0.17 0.26 0.03 -0.55 8.40 7.98 1n8sA1 ALA 259 HA -0.18 0.07 0.67 -0.75 4.34 4.14 1n8sA1 ALA 259 HB3 -0.16 0.05 0.09 -0.04 1.41 1.34 1n8sA1 ALA 260 H -0.29 0.32 0.14 -0.55 8.40 8.02 1n8sA1 ALA 260 HA -0.98 0.19 0.72 -0.75 4.34 3.52 1n8sA1 ALA 260 HB3 -0.15 0.04 0.04 -0.04 1.41 1.30 1n8sA1 CYS 261 H -0.26 0.08 -0.18 -0.55 8.50 7.59 1n8sA1 CYS 261 HA -0.18 0.06 0.17 -0.75 4.58 3.88 1n8sA1 CYS 261 HB2 -0.11 -0.00 0.12 -0.04 2.97 2.93 1n8sA1 CYS 261 HB3 -0.13 0.07 0.08 -0.04 2.97 2.96 1n8sA1 ASN 262 H -0.19 0.19 -0.23 -0.55 8.53 7.76 1n8sA1 ASN 262 HA -0.12 0.07 0.05 -0.75 4.76 4.00 1n8sA1 ASN 262 HB2 -0.08 0.01 0.08 -0.04 2.88 2.85 1n8sA1 ASN 262 HB3 -0.03 0.05 -0.16 -0.04 2.79 2.61 1n8sA1 ASN 262 HD21 0.00 -0.12 0.21 -0.04 7.03 7.09 1n8sA1 ASN 262 HD22 0.00 0.23 0.18 -0.04 7.74 8.11 1n8sA1 HIS 263 H -0.08 0.12 -0.30 -0.55 8.41 7.60 1n8sA1 HIS 263 HA -0.08 -0.05 0.44 -0.75 4.63 4.20 1n8sA1 HIS 263 HB2 -0.05 -0.03 0.13 -0.04 3.26 3.27 1n8sA1 HIS 263 HB3 -0.21 0.14 0.15 -0.04 3.20 3.24 1n8sA1 HIS 263 HD2 -0.51 0.01 0.01 -0.04 6.97 6.44 1n8sA1 HIS 263 HE1 -0.05 0.17 0.12 -0.04 7.75 7.94 1n8sA1 LEU 264 H -0.23 0.62 -0.04 -0.55 8.37 8.18 1n8sA1 LEU 264 HA -0.82 0.01 0.42 -0.75 4.35 3.21 1n8sA1 LEU 264 HB2 -0.37 0.05 0.01 -0.04 1.64 1.29 1n8sA1 LEU 264 HB3 -0.68 -0.05 0.03 -0.04 1.64 0.90 1n8sA1 LEU 264 HG -0.13 0.27 -0.03 -0.04 1.64 1.71 1n8sA1 LEU 264 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1n8sA1 LEU 264 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.98 1n8sA1 ARG 265 H -0.44 0.58 -0.29 -0.55 8.46 7.75 1n8sA1 ARG 265 HA -0.76 -0.06 0.25 -0.75 4.34 3.01 1n8sA1 ARG 265 HB2 -0.45 0.25 0.04 -0.04 1.90 1.69 1n8sA1 ARG 265 HB3 -1.18 -0.03 -0.12 -0.04 1.80 0.43 1n8sA1 ARG 265 HG2 -0.30 0.09 -0.10 -0.04 1.67 1.32 1n8sA1 ARG 265 HG3 -0.21 -0.03 -0.15 -0.04 1.67 1.24 1n8sA1 ARG 265 HD2 -0.09 0.11 -0.14 -0.04 3.22 3.05 1n8sA1 ARG 265 HD3 -0.79 -0.11 -0.08 -0.04 3.22 2.21 1n8sA1 SER 266 H -0.43 0.31 -0.23 -0.55 8.46 7.55 1n8sA1 SER 266 HA -0.36 0.02 0.20 -0.75 4.49 3.59 1n8sA1 SER 266 HB2 -0.17 -0.07 -0.06 -0.04 3.95 3.61 1n8sA1 SER 266 HB3 -0.14 0.14 0.03 -0.04 3.93 3.92 1n8sA1 TYR 267 H -1.03 0.41 -0.19 -0.55 8.29 6.92 1n8sA1 TYR 267 HA -0.32 0.10 0.60 -0.75 4.56 4.18 1n8sA1 TYR 267 HB2 -0.68 -0.01 0.02 -0.04 3.06 2.35 1n8sA1 TYR 267 HB3 -1.07 -0.03 -0.02 -0.04 2.98 1.82 1n8sA1 TYR 267 HD2 -1.46 -0.02 -0.18 -0.04 7.15 5.46 1n8sA1 TYR 267 HE2 -0.70 -0.02 -0.03 -0.04 6.85 6.06 1n8sA1 LYS 268 H -0.77 0.39 -0.11 -0.55 8.42 7.37 1n8sA1 LYS 268 HA -0.13 0.02 0.42 -0.75 4.32 3.88 1n8sA1 LYS 268 HB2 -0.69 0.07 0.07 -0.04 1.87 1.27 1n8sA1 LYS 268 HB3 -0.43 -0.01 -0.05 -0.04 1.79 1.26 1n8sA1 LYS 268 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.24 1n8sA1 LYS 268 HG3 -0.58 0.05 -0.10 -0.04 1.46 0.79 1n8sA1 LYS 268 HD2 -0.27 -0.00 -0.15 -0.04 1.69 1.22 1n8sA1 LYS 268 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.52 1n8sA1 LYS 268 HE2 -0.19 -0.02 -0.10 -0.04 2.99 2.63 1n8sA1 LYS 268 HE3 -0.07 -0.02 -0.09 -0.04 2.99 2.77 1n8sA1 TYR 269 H -0.58 0.66 -0.15 -0.55 8.29 7.67 1n8sA1 TYR 269 HA -0.46 -0.00 0.23 -0.75 4.56 3.57 1n8sA1 TYR 269 HB2 -0.31 0.07 0.03 -0.04 3.06 2.81 1n8sA1 TYR 269 HB3 -0.47 -0.01 -0.11 -0.04 2.98 2.35 1n8sA1 TYR 269 HD2 -0.55 -0.03 -0.20 -0.04 7.15 6.32 1n8sA1 TYR 269 HE2 -0.26 0.02 -0.17 -0.04 6.85 6.41 1n8sA1 TYR 270 H -0.06 0.54 -0.18 -0.55 8.29 8.04 1n8sA1 TYR 270 HA -0.20 -0.11 0.18 -0.75 4.56 3.68 1n8sA1 TYR 270 HB2 -0.13 0.06 0.10 -0.04 3.06 3.06 1n8sA1 TYR 270 HB3 -0.10 0.07 0.13 -0.04 2.98 3.04 1n8sA1 TYR 270 HD2 -0.08 0.02 -0.17 -0.04 7.15 6.88 1n8sA1 TYR 270 HE2 -0.08 0.06 -0.21 -0.04 6.85 6.58 1n8sA1 THR 271 H 0.01 0.64 -0.28 -0.55 8.28 8.10 1n8sA1 THR 271 HA 0.03 -0.00 0.14 -0.75 4.39 3.80 1n8sA1 THR 271 HB 0.04 0.07 0.12 -0.04 4.32 4.50 1n8sA1 THR 271 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.04 1n8sA1 ASP 272 H -0.01 0.55 -0.08 -0.55 8.40 8.32 1n8sA1 ASP 272 HA 0.12 0.01 0.33 -0.75 4.63 4.34 1n8sA1 ASP 272 HB2 0.22 0.18 0.14 -0.04 2.71 3.22 1n8sA1 ASP 272 HB3 0.40 -0.06 -0.09 -0.04 2.70 2.91 1n8sA1 SER 273 H -0.30 0.64 -0.20 -0.55 8.46 8.05 1n8sA1 SER 273 HA 0.02 0.01 0.28 -0.75 4.49 4.04 1n8sA1 SER 273 HB2 -0.75 0.00 -0.03 -0.04 3.95 3.13 1n8sA1 SER 273 HB3 -0.50 0.34 0.15 -0.04 3.93 3.88 1n8sA1 ILE 274 H -0.12 0.49 -0.39 -0.55 8.25 7.68 1n8sA1 ILE 274 HA 0.02 -0.03 0.14 -0.75 4.18 3.55 1n8sA1 ILE 274 HB -0.05 0.09 0.04 -0.04 1.89 1.94 1n8sA1 ILE 274 HG12 -0.73 -0.05 -0.07 -0.04 1.49 0.59 1n8sA1 ILE 274 HG13 -0.40 0.07 0.01 -0.04 1.21 0.85 1n8sA1 ILE 274 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.56 1n8sA1 ILE 274 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.68 1n8sA1 VAL 275 H 0.10 0.30 -0.29 -0.55 8.24 7.80 1n8sA1 VAL 275 HA 0.15 0.24 0.85 -0.75 4.13 4.62 1n8sA1 VAL 275 HB 0.10 -0.04 0.16 -0.04 2.12 2.29 1n8sA1 VAL 275 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1n8sA1 VAL 275 HG23 0.10 -0.01 0.03 -0.04 0.95 1.03 1n8sA1 ASN 276 H 0.22 0.52 -0.52 -0.55 8.53 8.21 1n8sA1 ASN 276 HA 0.15 0.09 0.61 -0.75 4.76 4.87 1n8sA1 ASN 276 HB2 0.30 0.15 -0.06 -0.04 2.88 3.22 1n8sA1 ASN 276 HB3 0.13 -0.22 0.13 -0.04 2.79 2.78 1n8sA1 ASN 276 HD21 0.16 -0.08 -0.04 -0.04 7.03 7.04 1n8sA1 ASN 276 HD22 0.20 0.23 -0.20 -0.04 7.74 7.93 1n8sA1 PRO 277 HA -0.07 0.26 0.37 -0.51 4.44 4.49 1n8sA1 PRO 277 HB2 -0.56 0.00 0.04 -0.04 2.28 1.72 1n8sA1 PRO 277 HB3 -1.76 0.11 0.06 -0.04 2.02 0.39 1n8sA1 PRO 277 HG2 -0.14 -0.04 -0.00 -0.04 2.03 1.81 1n8sA1 PRO 277 HG3 -0.27 0.12 0.01 -0.04 2.03 1.85 1n8sA1 PRO 277 HD2 0.03 0.13 -0.07 -0.04 3.68 3.74 1n8sA1 PRO 277 HD3 0.04 0.28 -0.17 -0.04 3.65 3.76 1n8sA1 ASP 278 H 0.07 -0.03 -0.31 -0.55 8.40 7.58 1n8sA1 ASP 278 HA -0.03 0.22 0.50 -0.75 4.63 4.57 1n8sA1 ASP 278 HB2 0.17 -0.04 0.03 -0.04 2.71 2.84 1n8sA1 ASP 278 HB3 0.07 0.06 0.06 -0.04 2.70 2.85 1n8sA1 GLY 279 H 0.00 0.11 -0.22 -0.55 8.43 7.78 1n8sA1 GLY 279 HA2 -1.49 0.05 0.13 -0.51 4.01 2.19 1n8sA1 GLY 279 HA3 -0.63 -0.01 0.25 -0.51 4.01 3.12 1n8sA1 PHE 280 H -0.07 0.19 -0.52 -0.55 8.34 7.39 1n8sA1 PHE 280 HA -0.34 0.19 0.73 -0.75 4.62 4.45 1n8sA1 PHE 280 HB2 -0.28 0.08 0.10 -0.04 3.15 3.01 1n8sA1 PHE 280 HB3 -0.29 -0.06 -0.01 -0.04 3.06 2.65 1n8sA1 PHE 280 HD2 -0.25 0.02 -0.17 -0.04 7.28 6.84 1n8sA1 PHE 280 HE2 -0.15 0.02 -0.27 -0.04 7.38 6.94 1n8sA1 PHE 280 HZ 0.07 -0.18 -0.21 -0.04 7.32 6.96 1n8sA1 ALA 281 H -0.29 0.24 0.06 -0.55 8.40 7.87 1n8sA1 ALA 281 HA -0.23 0.22 0.91 -0.75 4.34 4.48 1n8sA1 ALA 281 HB3 -0.34 -0.01 -0.04 -0.04 1.41 0.98 1n8sA1 GLY 282 H -0.21 0.79 0.21 -0.55 8.43 8.67 1n8sA1 GLY 282 HA2 -0.04 0.17 0.58 -0.51 4.01 4.21 1n8sA1 GLY 282 HA3 0.18 -0.03 0.13 -0.51 4.01 3.78 1n8sA1 PHE 283 H 0.17 0.76 0.38 -0.55 8.34 9.10 1n8sA1 PHE 283 HA 0.23 0.22 0.73 -0.75 4.62 5.05 1n8sA1 PHE 283 HB2 0.51 -0.09 0.01 -0.04 3.15 3.53 1n8sA1 PHE 283 HB3 0.26 0.07 -0.26 -0.04 3.06 3.09 1n8sA1 PHE 283 HD2 0.40 0.04 -0.15 -0.04 7.28 7.53 1n8sA1 PHE 283 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.24 1n8sA1 PHE 283 HZ 0.00 -0.09 -0.02 -0.04 7.32 7.17 1n8sA1 PRO 284 HA -0.28 0.24 0.62 -0.51 4.44 4.51 1n8sA1 PRO 284 HB2 -0.03 0.01 0.20 -0.04 2.28 2.42 1n8sA1 PRO 284 HB3 -0.14 0.06 0.17 -0.04 2.02 2.07 1n8sA1 PRO 284 HG2 0.17 -0.00 0.14 -0.04 2.03 2.30 1n8sA1 PRO 284 HG3 0.18 0.08 0.17 -0.04 2.03 2.42 1n8sA1 PRO 284 HD2 0.42 0.07 0.26 -0.04 3.68 4.39 1n8sA1 PRO 284 HD3 0.39 0.24 0.29 -0.04 3.65 4.53 1n8sA1 CYS 285 H 0.39 0.12 0.17 -0.55 8.50 8.63 1n8sA1 CYS 285 HA 0.11 0.29 0.90 -0.75 4.58 5.13 1n8sA1 CYS 285 HB2 0.35 0.06 -0.01 -0.04 2.97 3.33 1n8sA1 CYS 285 HB3 -0.24 -0.16 0.06 -0.04 2.97 2.59 1n8sA1 ALA 286 H -0.06 0.11 0.09 -0.55 8.40 7.99 1n8sA1 ALA 286 HA 0.02 0.30 0.88 -0.75 4.34 4.79 1n8sA1 ALA 286 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 1n8sA1 SER 287 H -0.43 0.19 0.05 -0.55 8.46 7.72 1n8sA1 SER 287 HA -0.26 0.16 0.19 -0.75 4.49 3.82 1n8sA1 SER 287 HB2 -0.11 -0.22 0.04 -0.04 3.95 3.62 1n8sA1 SER 287 HB3 -0.09 0.21 0.30 -0.04 3.93 4.32 1n8sA1 TYR 288 H -0.11 0.26 0.13 -0.55 8.29 8.02 1n8sA1 TYR 288 HA -0.38 0.09 0.41 -0.75 4.56 3.93 1n8sA1 TYR 288 HB2 0.12 0.04 0.15 -0.04 3.06 3.33 1n8sA1 TYR 288 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 1n8sA1 TYR 288 HD2 -0.04 -0.01 -0.01 -0.04 7.15 7.05 1n8sA1 TYR 288 HE2 0.11 0.04 -0.10 -0.04 6.85 6.87 1n8sA1 ASN 289 H -0.02 0.08 -0.11 -0.55 8.53 7.94 1n8sA1 ASN 289 HA -0.11 0.13 0.46 -0.75 4.76 4.49 1n8sA1 ASN 289 HB2 -0.03 -0.05 0.08 -0.04 2.88 2.84 1n8sA1 ASN 289 HB3 -0.04 0.09 -0.05 -0.04 2.79 2.75 1n8sA1 ASN 289 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1n8sA1 ASN 289 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 1n8sA1 VAL 290 H -0.07 0.08 -0.20 -0.55 8.24 7.49 1n8sA1 VAL 290 HA -0.04 0.10 0.24 -0.75 4.13 3.67 1n8sA1 VAL 290 HB -0.06 -0.04 0.07 -0.04 2.12 2.04 1n8sA1 VAL 290 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1n8sA1 VAL 290 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 1n8sA1 PHE 291 H 0.00 0.35 -0.41 -0.55 8.34 7.73 1n8sA1 PHE 291 HA -0.05 -0.04 0.17 -0.75 4.62 3.95 1n8sA1 PHE 291 HB2 -0.09 -0.08 0.08 -0.04 3.15 3.01 1n8sA1 PHE 291 HB3 -0.12 0.07 0.20 -0.04 3.06 3.18 1n8sA1 PHE 291 HD2 0.05 0.05 -0.13 -0.04 7.28 7.20 1n8sA1 PHE 291 HE2 0.50 0.01 -0.14 -0.04 7.38 7.71 1n8sA1 PHE 291 HZ 0.37 -0.04 -0.11 -0.04 7.32 7.50 1n8sA1 THR 292 H -0.09 0.67 0.03 -0.55 8.28 8.35 1n8sA1 THR 292 HA -0.19 0.01 0.33 -0.75 4.39 3.80 1n8sA1 THR 292 HB -0.13 -0.05 0.13 -0.04 4.32 4.23 1n8sA1 THR 292 HG23 -0.54 0.05 0.05 -0.04 1.22 0.74 1n8sA1 ALA 293 H -0.09 0.46 -0.59 -0.55 8.40 7.63 1n8sA1 ALA 293 HA -0.07 0.08 0.67 -0.75 4.34 4.27 1n8sA1 ALA 293 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.38 1n8sA1 ASN 294 H -0.15 0.36 -0.74 -0.55 8.53 7.45 1n8sA1 ASN 294 HA -0.23 0.09 0.25 -0.75 4.76 4.12 1n8sA1 ASN 294 HB2 -0.07 -0.01 -0.14 -0.04 2.88 2.62 1n8sA1 ASN 294 HB3 -0.12 -0.03 0.09 -0.04 2.79 2.68 1n8sA1 ASN 294 HD21 -0.04 0.01 0.15 -0.04 7.03 7.11 1n8sA1 ASN 294 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 1n8sA1 LYS 295 H -0.11 0.16 -0.27 -0.55 8.42 7.65 1n8sA1 LYS 295 HA -0.03 0.20 0.97 -0.75 4.32 4.70 1n8sA1 LYS 295 HB2 -0.04 0.35 -0.02 -0.04 1.87 2.12 1n8sA1 LYS 295 HB3 -0.02 -0.16 -0.10 -0.04 1.79 1.47 1n8sA1 LYS 295 HG2 -0.01 -0.11 0.01 -0.04 1.46 1.32 1n8sA1 LYS 295 HG3 -0.01 0.02 0.12 -0.04 1.46 1.55 1n8sA1 LYS 295 HD2 -0.01 -0.10 0.00 -0.04 1.69 1.54 1n8sA1 LYS 295 HD3 -0.02 0.09 -0.04 -0.04 1.68 1.67 1n8sA1 LYS 295 HE2 -0.03 0.27 0.04 -0.04 2.99 3.23 1n8sA1 LYS 295 HE3 -0.02 -0.13 -0.00 -0.04 2.99 2.80 1n8sA1 CYS 296 H -0.07 0.25 -0.07 -0.55 8.50 8.05 1n8sA1 CYS 296 HA 0.03 0.17 0.67 -0.75 4.58 4.70 1n8sA1 CYS 296 HB2 0.22 -0.10 -0.02 -0.04 2.97 3.03 1n8sA1 CYS 296 HB3 0.15 0.19 -0.10 -0.04 2.97 3.17 1n8sA1 PHE 297 H -0.02 0.34 -0.10 -0.55 8.34 8.01 1n8sA1 PHE 297 HA -0.50 -0.05 0.02 -0.75 4.62 3.34 1n8sA1 PHE 297 HB2 -0.40 0.13 0.18 -0.04 3.15 3.02 1n8sA1 PHE 297 HB3 -0.20 0.01 -0.20 -0.04 3.06 2.63 1n8sA1 PHE 297 HD2 -0.44 0.03 -0.23 -0.04 7.28 6.60 1n8sA1 PHE 297 HE2 -0.11 0.01 -0.26 -0.04 7.38 6.98 1n8sA1 PHE 297 HZ -0.08 -0.02 -0.46 -0.04 7.32 6.73 1n8sA1 PRO 298 HA -1.60 -0.06 0.24 -0.51 4.44 2.51 1n8sA1 PRO 298 HB2 -0.24 0.28 -0.13 -0.04 2.28 2.15 1n8sA1 PRO 298 HB3 -0.44 -0.00 0.00 -0.04 2.02 1.54 1n8sA1 PRO 298 HG2 -0.05 0.20 -0.16 -0.04 2.03 1.97 1n8sA1 PRO 298 HG3 0.00 -0.03 -0.03 -0.04 2.03 1.93 1n8sA1 PRO 298 HD2 0.05 0.14 0.57 -0.04 3.68 4.40 1n8sA1 PRO 298 HD3 0.20 0.00 -0.10 -0.04 3.65 3.71 1n8sA1 CYS 299 H -0.06 0.61 0.19 -0.55 8.50 8.70 1n8sA1 CYS 299 HA 0.25 0.01 0.46 -0.75 4.58 4.55 1n8sA1 CYS 299 HB2 0.06 0.03 -0.00 -0.04 2.97 3.01 1n8sA1 CYS 299 HB3 0.10 0.08 -0.55 -0.04 2.97 2.57 1n8sA1 PRO 300 HA 0.07 0.07 0.56 -0.51 4.44 4.63 1n8sA1 PRO 300 HB2 0.14 0.18 0.00 -0.04 2.28 2.56 1n8sA1 PRO 300 HB3 0.09 -0.13 0.12 -0.04 2.02 2.06 1n8sA1 PRO 300 HG2 0.12 0.02 0.11 -0.04 2.03 2.24 1n8sA1 PRO 300 HG3 0.09 0.04 0.05 -0.04 2.03 2.16 1n8sA1 PRO 300 HD2 0.19 0.18 0.28 -0.04 3.68 4.29 1n8sA1 PRO 300 HD3 0.17 0.20 0.17 -0.04 3.65 4.14 1n8sA1 SER 301 H 0.06 0.10 0.06 -0.55 8.46 8.13 1n8sA1 SER 301 HA 0.04 0.07 0.24 -0.75 4.49 4.09 1n8sA1 SER 301 HB2 0.04 0.00 0.05 -0.04 3.95 4.00 1n8sA1 SER 301 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 1n8sA1 GLY 302 H 0.07 0.12 -0.39 -0.55 8.43 7.69 1n8sA1 GLY 302 HA2 0.03 0.08 0.84 -0.51 4.01 4.44 1n8sA1 GLY 302 HA3 0.02 -0.04 0.31 -0.51 4.01 3.78 1n8sA1 GLY 303 H 0.07 0.15 -0.03 -0.55 8.43 8.07 1n8sA1 GLY 303 HA2 0.08 -0.04 0.24 -0.51 4.01 3.79 1n8sA1 GLY 303 HA3 0.13 0.05 0.28 -0.51 4.01 3.95 1n8sA1 CYS 304 H 0.05 0.02 0.15 -0.55 8.50 8.17 1n8sA1 CYS 304 HA 0.05 0.23 0.69 -0.75 4.58 4.80 1n8sA1 CYS 304 HB2 -0.11 -0.13 0.03 -0.04 2.97 2.73 1n8sA1 CYS 304 HB3 -0.23 0.03 -0.05 -0.04 2.97 2.68 1n8sA1 PRO 305 HA -0.17 0.08 0.72 -0.51 4.44 4.56 1n8sA1 PRO 305 HB2 -0.24 -0.04 -0.12 -0.04 2.28 1.85 1n8sA1 PRO 305 HB3 -0.66 0.06 0.03 -0.04 2.02 1.41 1n8sA1 PRO 305 HG2 -2.26 0.04 -0.08 -0.04 2.03 -0.31 1n8sA1 PRO 305 HG3 -2.07 0.07 -0.17 -0.04 2.03 -0.17 1n8sA1 PRO 305 HD2 -0.47 -0.03 0.21 -0.04 3.68 3.35 1n8sA1 PRO 305 HD3 -0.22 0.20 0.18 -0.04 3.65 3.77 1n8sA1 GLN 306 H -0.08 0.13 -0.02 -0.55 8.47 7.95 1n8sA1 GLN 306 HA -0.20 0.31 0.85 -0.75 4.36 4.57 1n8sA1 GLN 306 HB2 -0.03 -0.08 -0.11 -0.04 2.15 1.89 1n8sA1 GLN 306 HB3 -0.06 -0.00 -0.22 -0.04 2.02 1.70 1n8sA1 GLN 306 HG2 -0.05 -0.04 -0.06 -0.04 2.40 2.21 1n8sA1 GLN 306 HG3 -0.03 0.26 -0.08 -0.04 2.39 2.51 1n8sA1 GLN 306 HE21 -0.13 0.19 -0.30 -0.04 6.97 6.69 1n8sA1 GLN 306 HE22 -0.09 -0.04 -0.17 -0.04 7.69 7.36 1n8sA1 MET 307 H -0.42 0.37 0.00 -0.55 8.47 7.87 1n8sA1 MET 307 HA -2.09 0.04 0.38 -0.75 4.52 2.09 1n8sA1 MET 307 HB2 -0.99 -0.03 -0.07 -0.04 2.15 1.01 1n8sA1 MET 307 HB3 -0.44 0.02 -0.09 -0.04 2.03 1.47 1n8sA1 MET 307 HG2 -0.40 -0.01 -0.23 -0.04 2.63 1.94 1n8sA1 MET 307 HG3 -0.40 0.01 -0.54 -0.04 2.56 1.59 1n8sA1 MET 307 HE3 -0.19 -0.01 -0.16 -0.04 2.10 1.70 1n8sA1 GLY 308 H -0.41 0.13 0.05 -0.55 8.43 7.66 1n8sA1 GLY 308 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 1n8sA1 GLY 308 HA3 -0.39 0.07 0.43 -0.51 4.01 3.62 1n8sA1 HIS 309 H -0.70 0.20 0.04 -0.55 8.41 7.40 1n8sA1 HIS 309 HA -0.28 0.02 -0.04 -0.75 4.63 3.58 1n8sA1 HIS 309 HB2 -0.90 0.01 -0.03 -0.04 3.26 2.31 1n8sA1 HIS 309 HB3 -0.78 0.10 -0.27 -0.04 3.20 2.21 1n8sA1 HIS 309 HD2 -0.65 0.11 -0.09 -0.04 6.97 6.29 1n8sA1 HIS 309 HE1 -0.08 -0.00 -0.08 -0.04 7.75 7.54 1n8sA1 TYR 310 H -0.14 0.13 -0.48 -0.55 8.29 7.25 1n8sA1 TYR 310 HA -0.27 0.21 0.77 -0.75 4.56 4.52 1n8sA1 TYR 310 HB2 -0.12 0.03 -0.02 -0.04 3.06 2.90 1n8sA1 TYR 310 HB3 -0.10 -0.02 0.13 -0.04 2.98 2.94 1n8sA1 TYR 310 HD2 -0.11 -0.01 -0.06 -0.04 7.15 6.92 1n8sA1 TYR 310 HE2 -0.01 0.12 -0.04 -0.04 6.85 6.88 1n8sA1 ALA 311 H -0.05 0.67 -0.18 -0.55 8.40 8.29 1n8sA1 ALA 311 HA 0.03 -0.06 0.16 -0.75 4.34 3.71 1n8sA1 ALA 311 HB3 0.23 0.03 0.03 -0.04 1.41 1.65 1n8sA1 ASP 312 H 0.03 0.17 -0.52 -0.55 8.40 7.54 1n8sA1 ASP 312 HA -0.07 0.05 0.32 -0.75 4.63 4.18 1n8sA1 ASP 312 HB2 -0.03 0.02 -0.15 -0.04 2.71 2.51 1n8sA1 ASP 312 HB3 0.06 -0.00 0.00 -0.04 2.70 2.72 1n8sA1 ARG 313 H 0.02 0.63 -0.14 -0.55 8.46 8.42 1n8sA1 ARG 313 HA -0.03 0.12 0.52 -0.75 4.34 4.19 1n8sA1 ARG 313 HB2 0.04 0.16 0.14 -0.04 1.90 2.20 1n8sA1 ARG 313 HB3 0.01 -0.07 0.08 -0.04 1.80 1.78 1n8sA1 ARG 313 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.60 1n8sA1 ARG 313 HG3 0.04 -0.00 -0.01 -0.04 1.67 1.66 1n8sA1 ARG 313 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1n8sA1 ARG 313 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 1n8sA1 TYR 314 H 0.08 0.24 -0.29 -0.55 8.29 7.77 1n8sA1 TYR 314 HA -0.06 0.06 0.29 -0.75 4.56 4.10 1n8sA1 TYR 314 HB2 -0.07 -0.13 0.12 -0.04 3.06 2.94 1n8sA1 TYR 314 HB3 -0.12 0.15 0.13 -0.04 2.98 3.11 1n8sA1 TYR 314 HD2 -0.07 0.05 -0.20 -0.04 7.15 6.88 1n8sA1 TYR 314 HE2 0.06 0.24 -0.33 -0.04 6.85 6.77 1n8sA1 PRO 315 HA -0.22 0.11 0.24 -0.51 4.44 4.06 1n8sA1 PRO 315 HB2 -0.18 -0.02 0.07 -0.04 2.28 2.11 1n8sA1 PRO 315 HB3 -0.13 0.05 0.14 -0.04 2.02 2.03 1n8sA1 PRO 315 HG2 -0.37 0.03 -0.00 -0.04 2.03 1.64 1n8sA1 PRO 315 HG3 -0.13 -0.02 0.04 -0.04 2.03 1.89 1n8sA1 PRO 315 HD2 -0.15 0.06 0.10 -0.04 3.68 3.64 1n8sA1 PRO 315 HD3 -0.08 0.21 0.24 -0.04 3.65 3.98 1n8sA1 GLY 316 H -1.68 0.13 -0.33 -0.55 8.43 6.01 1n8sA1 GLY 316 HA2 -0.22 0.24 0.99 -0.51 4.01 4.51 1n8sA1 GLY 316 HA3 -0.28 -0.01 0.32 -0.51 4.01 3.53 1n8sA1 LYS 317 H -0.24 0.42 -0.26 -0.55 8.42 7.79 1n8sA1 LYS 317 HA 0.33 0.01 0.05 -0.75 4.32 3.95 1n8sA1 LYS 317 HB2 -0.47 -0.09 0.01 -0.04 1.87 1.29 1n8sA1 LYS 317 HB3 -0.13 0.12 0.07 -0.04 1.79 1.82 1n8sA1 LYS 317 HG2 -0.38 -0.06 0.01 -0.04 1.46 0.99 1n8sA1 LYS 317 HG3 -0.82 -0.03 -0.17 -0.04 1.46 0.40 1n8sA1 LYS 317 HD2 -2.00 -0.12 -0.06 -0.04 1.69 -0.54 1n8sA1 LYS 317 HD3 -0.49 0.21 -0.00 -0.04 1.68 1.36 1n8sA1 LYS 317 HE2 -0.46 -0.08 -0.05 -0.04 2.99 2.37 1n8sA1 LYS 317 HE3 -0.30 0.16 0.07 -0.04 2.99 2.88 1n8sA1 THR 318 H -0.12 0.10 -0.29 -0.55 8.28 7.42 1n8sA1 THR 318 HA -0.15 0.26 1.05 -0.75 4.39 4.80 1n8sA1 THR 318 HB -0.14 0.01 0.22 -0.04 4.32 4.37 1n8sA1 THR 318 HG23 -0.44 0.01 0.03 -0.04 1.22 0.78 1n8sA1 ASN 319 H 0.06 0.55 -0.14 -0.55 8.53 8.46 1n8sA1 ASN 319 HA 0.03 0.09 0.52 -0.75 4.76 4.64 1n8sA1 ASN 319 HB2 0.07 0.13 0.13 -0.04 2.88 3.17 1n8sA1 ASN 319 HB3 0.05 -0.06 0.08 -0.04 2.79 2.81 1n8sA1 ASN 319 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.97 1n8sA1 ASN 319 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75 1n8sA1 ASP 320 H 0.14 0.29 -0.08 -0.55 8.40 8.20 1n8sA1 ASP 320 HA 0.11 0.07 0.22 -0.75 4.63 4.27 1n8sA1 ASP 320 HB2 0.08 0.07 -0.08 -0.04 2.71 2.74 1n8sA1 ASP 320 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.73 1n8sA1 VAL 321 H 0.10 0.12 0.17 -0.55 8.24 8.08 1n8sA1 VAL 321 HA 0.15 0.15 1.07 -0.75 4.13 4.74 1n8sA1 VAL 321 HB -0.00 0.04 0.08 -0.04 2.12 2.20 1n8sA1 VAL 321 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 1n8sA1 VAL 321 HG23 0.04 -0.02 0.01 -0.04 0.95 0.95 1n8sA1 GLY 322 H 0.07 0.51 0.23 -0.55 8.43 8.70 1n8sA1 GLY 322 HA2 0.06 -0.12 0.06 -0.51 4.01 3.51 1n8sA1 GLY 322 HA3 0.05 0.00 0.01 -0.51 4.01 3.56 1n8sA1 GLN 323 H 0.12 0.40 -0.43 -0.55 8.47 8.01 1n8sA1 GLN 323 HA -0.02 0.00 0.39 -0.75 4.36 3.98 1n8sA1 GLN 323 HB2 0.28 0.07 0.24 -0.04 2.15 2.70 1n8sA1 GLN 323 HB3 0.05 0.00 0.04 -0.04 2.02 2.07 1n8sA1 GLN 323 HG2 0.11 -0.06 -0.05 -0.04 2.40 2.35 1n8sA1 GLN 323 HG3 0.15 0.02 -0.27 -0.04 2.39 2.26 1n8sA1 GLN 323 HE21 0.44 0.04 -0.07 -0.04 6.97 7.34 1n8sA1 GLN 323 HE22 0.40 -0.03 -0.04 -0.04 7.69 7.98 1n8sA1 LYS 324 H -0.10 0.11 0.24 -0.55 8.42 8.12 1n8sA1 LYS 324 HA 0.03 0.18 0.82 -0.75 4.32 4.59 1n8sA1 LYS 324 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1n8sA1 LYS 324 HB3 -0.10 -0.08 -0.05 -0.04 1.79 1.52 1n8sA1 LYS 324 HG2 0.26 -0.00 0.01 -0.04 1.46 1.69 1n8sA1 LYS 324 HG3 0.11 0.10 0.01 -0.04 1.46 1.64 1n8sA1 LYS 324 HD2 -0.03 -0.09 -0.11 -0.04 1.69 1.42 1n8sA1 LYS 324 HD3 -0.16 -0.02 -0.03 -0.04 1.68 1.43 1n8sA1 LYS 324 HE2 0.01 0.05 0.04 -0.04 2.99 3.05 1n8sA1 LYS 324 HE3 0.00 0.02 0.08 -0.04 2.99 3.04 1n8sA1 PHE 325 H -0.07 0.47 0.28 -0.55 8.34 8.47 1n8sA1 PHE 325 HA 0.09 0.19 0.55 -0.75 4.62 4.70 1n8sA1 PHE 325 HB2 -0.19 -0.11 -0.18 -0.04 3.15 2.63 1n8sA1 PHE 325 HB3 0.07 -0.09 -0.31 -0.04 3.06 2.69 1n8sA1 PHE 325 HD2 -0.24 -0.03 -0.51 -0.04 7.28 6.46 1n8sA1 PHE 325 HE2 -0.12 0.05 -0.08 -0.04 7.38 7.19 1n8sA1 PHE 325 HZ -0.08 0.01 -0.09 -0.04 7.32 7.11 1n8sA1 TYR 326 H 0.36 0.86 0.38 -0.55 8.29 9.35 1n8sA1 TYR 326 HA 0.01 0.12 0.88 -0.75 4.56 4.82 1n8sA1 TYR 326 HB2 -0.33 0.05 0.07 -0.04 3.06 2.81 1n8sA1 TYR 326 HB3 -0.48 -0.00 0.09 -0.04 2.98 2.54 1n8sA1 TYR 326 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.02 1n8sA1 TYR 326 HE2 -0.13 0.10 -0.24 -0.04 6.85 6.54 1n8sA1 LEU 327 H -0.08 0.32 0.22 -0.55 8.37 8.28 1n8sA1 LEU 327 HA 0.14 0.13 0.40 -0.75 4.35 4.27 1n8sA1 LEU 327 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 1n8sA1 LEU 327 HB3 0.02 0.24 0.06 -0.04 1.64 1.91 1n8sA1 LEU 327 HG 0.03 -0.14 -0.40 -0.04 1.64 1.10 1n8sA1 LEU 327 HD13 -0.03 -0.00 -0.35 -0.04 0.93 0.51 1n8sA1 LEU 327 HD23 -0.07 -0.00 -0.44 -0.04 0.89 0.33 1n8sA1 ASP 328 H 0.18 0.30 0.20 -0.55 8.40 8.54 1n8sA1 ASP 328 HA 0.12 0.02 1.00 -0.75 4.63 5.02 1n8sA1 ASP 328 HB2 0.24 -0.02 0.06 -0.04 2.71 2.95 1n8sA1 ASP 328 HB3 0.17 0.16 0.10 -0.04 2.70 3.08 1n8sA1 THR 329 H 0.06 0.20 0.22 -0.55 8.28 8.20 1n8sA1 THR 329 HA -0.13 0.25 0.92 -0.75 4.39 4.67 1n8sA1 THR 329 HB 0.01 0.03 0.18 -0.04 4.32 4.49 1n8sA1 THR 329 HG23 -0.36 -0.04 -0.19 -0.04 1.22 0.59 1n8sA1 GLY 330 H 0.06 0.48 0.21 -0.55 8.43 8.64 1n8sA1 GLY 330 HA2 0.02 0.10 0.62 -0.51 4.01 4.24 1n8sA1 GLY 330 HA3 -0.07 0.10 0.39 -0.51 4.01 3.92 1n8sA1 ASP 331 H -0.05 0.14 0.11 -0.55 8.40 8.06 1n8sA1 ASP 331 HA 0.17 0.43 0.76 -0.75 4.63 5.24 1n8sA1 ASP 331 HB2 0.06 -0.07 -0.13 -0.04 2.71 2.53 1n8sA1 ASP 331 HB3 0.06 0.00 -0.15 -0.04 2.70 2.57 1n8sA1 ALA 332 H -0.50 0.33 -0.00 -0.55 8.40 7.68 1n8sA1 ALA 332 HA -0.24 0.05 0.09 -0.75 4.34 3.49 1n8sA1 ALA 332 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1n8sA1 SER 333 H -0.15 0.11 0.04 -0.55 8.46 7.91 1n8sA1 SER 333 HA -0.04 0.03 0.31 -0.75 4.49 4.04 1n8sA1 SER 333 HB2 -0.12 0.07 -0.12 -0.04 3.95 3.73 1n8sA1 SER 333 HB3 -0.04 0.04 0.02 -0.04 3.93 3.91 1n8sA1 ASN 334 H -0.08 0.15 0.16 -0.55 8.53 8.21 1n8sA1 ASN 334 HA 0.10 0.13 0.84 -0.75 4.76 5.07 1n8sA1 ASN 334 HB2 0.06 0.02 0.13 -0.04 2.88 3.04 1n8sA1 ASN 334 HB3 0.04 0.05 0.16 -0.04 2.79 3.00 1n8sA1 ASN 334 HD21 0.19 0.04 0.02 -0.04 7.03 7.23 1n8sA1 ASN 334 HD22 0.13 0.01 0.04 -0.04 7.74 7.88 1n8sA1 PHE 335 H 0.32 0.16 0.07 -0.55 8.34 8.34 1n8sA1 PHE 335 HA 0.06 0.17 0.47 -0.75 4.62 4.57 1n8sA1 PHE 335 HB2 0.40 0.03 -0.04 -0.04 3.15 3.50 1n8sA1 PHE 335 HB3 0.28 -0.04 -0.05 -0.04 3.06 3.22 1n8sA1 PHE 335 HD2 0.18 0.05 -0.20 -0.04 7.28 7.27 1n8sA1 PHE 335 HE2 0.14 0.05 -0.29 -0.04 7.38 7.25 1n8sA1 PHE 335 HZ 0.05 -0.02 -0.26 -0.04 7.32 7.05 1n8sA1 ALA 336 H -0.08 -0.05 -0.26 -0.55 8.40 7.46 1n8sA1 ALA 336 HA -1.26 0.17 0.33 -0.75 4.34 2.83 1n8sA1 ALA 336 HB3 -0.74 0.00 0.04 -0.04 1.41 0.67 1n8sA1 ARG 337 H -1.17 0.65 0.32 -0.55 8.46 7.71 1n8sA1 ARG 337 HA -0.08 0.17 0.50 -0.75 4.34 4.17 1n8sA1 ARG 337 HB2 -0.26 0.00 -0.31 -0.04 1.90 1.29 1n8sA1 ARG 337 HB3 -0.18 -0.03 -0.14 -0.04 1.80 1.42 1n8sA1 ARG 337 HG2 0.06 -0.12 -0.40 -0.04 1.67 1.16 1n8sA1 ARG 337 HG3 0.04 0.12 0.13 -0.04 1.67 1.93 1n8sA1 ARG 337 HD2 -0.00 -0.02 -0.43 -0.04 3.22 2.73 1n8sA1 ARG 337 HD3 0.09 -0.00 -0.29 -0.04 3.22 2.97 1n8sA1 TRP 338 H 0.37 0.86 0.18 -0.55 7.97 8.84 1n8sA1 TRP 338 HA -0.15 0.14 0.85 -0.75 4.62 4.71 1n8sA1 TRP 338 HB2 -0.12 0.06 -0.06 -0.04 3.23 3.08 1n8sA1 TRP 338 HB3 -0.39 -0.05 0.00 -0.04 3.23 2.75 1n8sA1 TRP 338 HD1 -0.12 -0.02 -0.05 -0.04 7.22 6.99 1n8sA1 TRP 338 HE1 -0.07 -0.05 -0.28 -0.04 10.20 9.75 1n8sA1 TRP 338 HE3 -0.03 0.28 -0.38 -0.04 7.59 7.41 1n8sA1 TRP 338 HZ2 -0.06 -0.05 -0.13 -0.04 7.44 7.17 1n8sA1 TRP 338 HZ3 -0.06 0.24 -0.34 -0.04 7.13 6.93 1n8sA1 TRP 338 HH2 -0.06 0.03 -0.10 -0.04 7.19 7.02 1n8sA1 ARG 339 H 0.01 0.17 0.17 -0.55 8.46 8.26 1n8sA1 ARG 339 HA -0.15 0.37 1.13 -0.75 4.34 4.93 1n8sA1 ARG 339 HB2 0.19 -0.04 -0.03 -0.04 1.90 1.99 1n8sA1 ARG 339 HB3 0.44 -0.04 0.10 -0.04 1.80 2.26 1n8sA1 ARG 339 HG2 -0.16 -0.01 -0.33 -0.04 1.67 1.13 1n8sA1 ARG 339 HG3 -0.19 0.07 -0.03 -0.04 1.67 1.49 1n8sA1 ARG 339 HD2 0.18 -0.02 -0.08 -0.04 3.22 3.26 1n8sA1 ARG 339 HD3 -0.20 0.07 -0.10 -0.04 3.22 2.95 1n8sA1 TYR 340 H -0.47 0.66 0.46 -0.55 8.29 8.39 1n8sA1 TYR 340 HA -0.22 0.23 0.89 -0.75 4.56 4.71 1n8sA1 TYR 340 HB2 -1.32 -0.04 0.07 -0.04 3.06 1.73 1n8sA1 TYR 340 HB3 -0.46 0.04 -0.05 -0.04 2.98 2.48 1n8sA1 TYR 340 HD2 -0.21 0.04 -0.05 -0.04 7.15 6.90 1n8sA1 TYR 340 HE2 -0.04 0.09 -0.00 -0.04 6.85 6.86 1n8sA1 LYS 341 H -0.32 0.60 0.29 -0.55 8.42 8.43 1n8sA1 LYS 341 HA -0.41 0.34 1.07 -0.75 4.32 4.57 1n8sA1 LYS 341 HB2 -1.00 0.00 0.03 -0.04 1.87 0.86 1n8sA1 LYS 341 HB3 -0.24 -0.04 0.20 -0.04 1.79 1.67 1n8sA1 LYS 341 HG2 -0.12 0.01 -0.16 -0.04 1.46 1.15 1n8sA1 LYS 341 HG3 -0.22 0.04 -0.10 -0.04 1.46 1.14 1n8sA1 LYS 341 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1n8sA1 LYS 341 HD3 -0.01 -0.07 -0.14 -0.04 1.68 1.42 1n8sA1 LYS 341 HE2 0.04 0.09 -0.14 -0.04 2.99 2.93 1n8sA1 LYS 341 HE3 0.04 -0.02 -0.09 -0.04 2.99 2.88 1n8sA1 VAL 342 H 0.04 0.49 0.25 -0.55 8.24 8.46 1n8sA1 VAL 342 HA 0.06 0.39 1.31 -0.75 4.13 5.14 1n8sA1 VAL 342 HB 0.13 0.04 -0.05 -0.04 2.12 2.20 1n8sA1 VAL 342 HG13 0.16 -0.04 -0.21 -0.04 0.97 0.85 1n8sA1 VAL 342 HG23 0.22 -0.02 -0.10 -0.04 0.95 1.01 1n8sA1 SER 343 H 0.07 0.43 0.26 -0.55 8.46 8.68 1n8sA1 SER 343 HA 0.07 0.43 1.23 -0.75 4.49 5.46 1n8sA1 SER 343 HB2 0.05 -0.04 0.14 -0.04 3.95 4.05 1n8sA1 SER 343 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.85 1n8sA1 VAL 344 H 0.08 0.62 0.34 -0.55 8.24 8.73 1n8sA1 VAL 344 HA 0.11 0.19 1.00 -0.75 4.13 4.68 1n8sA1 VAL 344 HB 0.17 -0.03 0.05 -0.04 2.12 2.27 1n8sA1 VAL 344 HG13 0.29 -0.01 -0.22 -0.04 0.97 0.99 1n8sA1 VAL 344 HG23 0.17 0.01 -0.29 -0.04 0.95 0.80 1n8sA1 THR 345 H 0.03 0.76 0.30 -0.55 8.28 8.81 1n8sA1 THR 345 HA -0.04 0.28 1.05 -0.75 4.39 4.92 1n8sA1 THR 345 HB -0.03 -0.22 0.14 -0.04 4.32 4.16 1n8sA1 THR 345 HG23 -0.05 0.02 -0.19 -0.04 1.22 0.95 1n8sA1 LEU 346 H -0.04 0.79 0.19 -0.55 8.37 8.76 1n8sA1 LEU 346 HA -0.12 0.19 0.69 -0.75 4.35 4.35 1n8sA1 LEU 346 HB2 -0.05 0.07 0.17 -0.04 1.64 1.78 1n8sA1 LEU 346 HB3 -0.08 0.02 -0.13 -0.04 1.64 1.40 1n8sA1 LEU 346 HG 0.07 0.10 -0.06 -0.04 1.64 1.71 1n8sA1 LEU 346 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1n8sA1 LEU 346 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.77 1n8sA1 SER 347 H -0.19 0.56 0.21 -0.55 8.46 8.50 1n8sA1 SER 347 HA -0.09 0.08 0.64 -0.75 4.49 4.37 1n8sA1 SER 347 HB2 -0.07 0.02 0.08 -0.04 3.95 3.93 1n8sA1 SER 347 HB3 -0.09 -0.02 -0.06 -0.04 3.93 3.72 1n8sA1 GLY 348 H -0.08 0.18 0.14 -0.55 8.43 8.13 1n8sA1 GLY 348 HA2 -0.07 0.01 0.29 -0.51 4.01 3.73 1n8sA1 GLY 348 HA3 -0.13 0.17 1.11 -0.51 4.01 4.65 1n8sA1 LYS 349 H -0.15 0.23 0.06 -0.55 8.42 8.00 1n8sA1 LYS 349 HA -0.08 0.13 0.64 -0.75 4.32 4.25 1n8sA1 LYS 349 HB2 -0.13 -0.10 -0.04 -0.04 1.87 1.57 1n8sA1 LYS 349 HB3 -0.08 0.11 0.03 -0.04 1.79 1.80 1n8sA1 LYS 349 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1n8sA1 LYS 349 HG3 -0.04 0.05 -0.01 -0.04 1.46 1.41 1n8sA1 LYS 349 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.54 1n8sA1 LYS 349 HD3 -0.02 -0.27 0.11 -0.04 1.68 1.47 1n8sA1 LYS 349 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1n8sA1 LYS 349 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1n8sA1 LYS 350 H -0.07 0.10 0.17 -0.55 8.42 8.06 1n8sA1 LYS 350 HA -0.09 0.40 0.93 -0.75 4.32 4.81 1n8sA1 LYS 350 HB2 -0.05 0.00 0.14 -0.04 1.87 1.93 1n8sA1 LYS 350 HB3 -0.04 -0.08 0.18 -0.04 1.79 1.81 1n8sA1 LYS 350 HG2 -0.04 -0.01 -0.42 -0.04 1.46 0.95 1n8sA1 LYS 350 HG3 -0.03 0.02 -0.12 -0.04 1.46 1.28 1n8sA1 LYS 350 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1n8sA1 LYS 350 HD3 -0.02 -0.05 -0.12 -0.04 1.68 1.46 1n8sA1 LYS 350 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1n8sA1 LYS 350 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1n8sA1 VAL 351 H -0.14 0.65 0.23 -0.55 8.24 8.43 1n8sA1 VAL 351 HA -0.06 0.14 0.58 -0.75 4.13 4.03 1n8sA1 VAL 351 HB -0.33 0.01 -0.24 -0.04 2.12 1.52 1n8sA1 VAL 351 HG13 0.04 -0.04 0.06 -0.04 0.97 0.99 1n8sA1 VAL 351 HG23 -0.43 0.05 -0.43 -0.04 0.95 0.10 1n8sA1 THR 352 H 0.01 0.15 0.09 -0.55 8.28 7.99 1n8sA1 THR 352 HA -0.02 0.27 0.87 -0.75 4.39 4.76 1n8sA1 THR 352 HB -0.02 -0.01 -0.01 -0.04 4.32 4.24 1n8sA1 THR 352 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1n8sA1 GLY 353 H -0.04 0.76 0.33 -0.55 8.43 8.94 1n8sA1 GLY 353 HA2 -0.08 -0.02 0.43 -0.51 4.01 3.83 1n8sA1 GLY 353 HA3 0.22 0.05 0.46 -0.51 4.01 4.22 1n8sA1 HIS 354 H -0.10 0.46 0.43 -0.55 8.41 8.64 1n8sA1 HIS 354 HA -0.07 0.35 1.13 -0.75 4.63 5.29 1n8sA1 HIS 354 HB2 -0.82 -0.07 0.18 -0.04 3.26 2.52 1n8sA1 HIS 354 HB3 -0.10 0.06 0.02 -0.04 3.20 3.13 1n8sA1 HIS 354 HD2 -0.84 0.06 -0.02 -0.04 6.97 6.12 1n8sA1 HIS 354 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 1n8sA1 ILE 355 H 0.11 0.41 0.29 -0.55 8.25 8.51 1n8sA1 ILE 355 HA 0.01 0.28 1.16 -0.75 4.18 4.88 1n8sA1 ILE 355 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 1n8sA1 ILE 355 HG12 0.11 0.03 -0.03 -0.04 1.49 1.56 1n8sA1 ILE 355 HG13 0.11 -0.19 0.01 -0.04 1.21 1.10 1n8sA1 ILE 355 HG23 0.26 0.00 -0.17 -0.04 0.93 0.98 1n8sA1 ILE 355 HD13 0.16 0.02 -0.17 -0.04 0.88 0.85 1n8sA1 LEU 356 H -0.27 0.61 0.32 -0.55 8.37 8.48 1n8sA1 LEU 356 HA -0.03 0.08 0.96 -0.75 4.35 4.61 1n8sA1 LEU 356 HB2 -0.09 -0.03 -0.15 -0.04 1.64 1.33 1n8sA1 LEU 356 HB3 -0.08 0.05 -0.33 -0.04 1.64 1.24 1n8sA1 LEU 356 HG 0.01 -0.04 -0.29 -0.04 1.64 1.27 1n8sA1 LEU 356 HD13 0.23 -0.02 -0.52 -0.04 0.93 0.58 1n8sA1 LEU 356 HD23 -0.07 -0.01 -0.24 -0.04 0.89 0.52 1n8sA1 VAL 357 H -0.07 0.55 0.22 -0.55 8.24 8.39 1n8sA1 VAL 357 HA -0.02 0.38 0.97 -0.75 4.13 4.71 1n8sA1 VAL 357 HB 0.04 -0.04 -0.25 -0.04 2.12 1.82 1n8sA1 VAL 357 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1n8sA1 VAL 357 HG23 0.09 -0.03 0.00 -0.04 0.95 0.98 1n8sA1 SER 358 H 0.06 0.32 0.20 -0.55 8.46 8.50 1n8sA1 SER 358 HA -0.00 0.15 0.60 -0.75 4.49 4.49 1n8sA1 SER 358 HB2 -0.09 0.12 -0.32 -0.04 3.95 3.61 1n8sA1 SER 358 HB3 -0.02 -0.04 -0.48 -0.04 3.93 3.34 1n8sA1 LEU 359 H -0.08 0.10 0.10 -0.55 8.37 7.94 1n8sA1 LEU 359 HA 0.02 0.21 0.64 -0.75 4.35 4.46 1n8sA1 LEU 359 HB2 -0.24 -0.04 -0.00 -0.04 1.64 1.32 1n8sA1 LEU 359 HB3 -0.20 0.05 0.03 -0.04 1.64 1.48 1n8sA1 LEU 359 HG -0.03 -0.07 -0.20 -0.04 1.64 1.30 1n8sA1 LEU 359 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.86 1n8sA1 LEU 359 HD23 -0.23 0.02 -0.12 -0.04 0.89 0.52 1n8sA1 PHE 360 H 0.08 0.46 0.31 -0.55 8.34 8.65 1n8sA1 PHE 360 HA -0.05 0.23 0.90 -0.75 4.62 4.94 1n8sA1 PHE 360 HB2 -0.05 -0.07 0.14 -0.04 3.15 3.13 1n8sA1 PHE 360 HB3 -0.02 0.03 0.04 -0.04 3.06 3.06 1n8sA1 PHE 360 HD2 -0.05 -0.01 -0.19 -0.04 7.28 6.99 1n8sA1 PHE 360 HE2 -0.04 0.02 -0.20 -0.04 7.38 7.13 1n8sA1 PHE 360 HZ -0.04 -0.04 -0.19 -0.04 7.32 7.01 1n8sA1 GLY 361 H 0.03 0.65 0.33 -0.55 8.43 8.89 1n8sA1 GLY 361 HA2 0.09 0.05 0.82 -0.51 4.01 4.46 1n8sA1 GLY 361 HA3 0.02 -0.02 -0.07 -0.51 4.01 3.42 1n8sA1 ASN 362 H 0.06 0.44 0.21 -0.55 8.53 8.69 1n8sA1 ASN 362 HA 0.04 0.04 0.25 -0.75 4.76 4.34 1n8sA1 ASN 362 HB2 0.02 0.02 0.06 -0.04 2.88 2.94 1n8sA1 ASN 362 HB3 0.05 0.01 0.15 -0.04 2.79 2.96 1n8sA1 ASN 362 HD21 0.05 -0.08 0.10 -0.04 7.03 7.05 1n8sA1 ASN 362 HD22 0.04 0.07 0.06 -0.04 7.74 7.87 1n8sA1 LYS 363 H -0.02 0.37 0.01 -0.55 8.42 8.22 1n8sA1 LYS 363 HA -0.02 0.25 1.14 -0.75 4.32 4.94 1n8sA1 LYS 363 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 1n8sA1 LYS 363 HB3 -0.04 -0.10 -0.05 -0.04 1.79 1.57 1n8sA1 LYS 363 HG2 -0.09 -0.03 -1.02 -0.04 1.46 0.28 1n8sA1 LYS 363 HG3 -0.14 0.17 -0.31 -0.04 1.46 1.14 1n8sA1 LYS 363 HD2 -0.17 -0.04 -0.19 -0.04 1.69 1.26 1n8sA1 LYS 363 HD3 -0.08 0.03 -0.07 -0.04 1.68 1.51 1n8sA1 LYS 363 HE2 -0.07 -0.13 -0.10 -0.04 2.99 2.65 1n8sA1 LYS 363 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.88 1n8sA1 GLY 364 H -0.03 0.37 -0.03 -0.55 8.43 8.19 1n8sA1 GLY 364 HA2 -0.04 0.00 0.10 -0.51 4.01 3.57 1n8sA1 GLY 364 HA3 -0.08 0.16 0.85 -0.51 4.01 4.43 1n8sA1 ASN 365 H -0.13 0.24 0.16 -0.55 8.53 8.25 1n8sA1 ASN 365 HA -0.31 0.15 0.89 -0.75 4.76 4.74 1n8sA1 ASN 365 HB2 -1.17 0.16 0.09 -0.04 2.88 1.92 1n8sA1 ASN 365 HB3 -0.63 -0.09 0.02 -0.04 2.79 2.05 1n8sA1 ASN 365 HD21 -0.13 -0.10 -0.05 -0.04 7.03 6.71 1n8sA1 ASN 365 HD22 -0.34 0.35 -0.17 -0.04 7.74 7.54 1n8sA1 SER 366 H -0.28 0.30 0.15 -0.55 8.46 8.09 1n8sA1 SER 366 HA 0.01 0.03 0.32 -0.75 4.49 4.09 1n8sA1 SER 366 HB2 0.48 -0.09 0.17 -0.04 3.95 4.47 1n8sA1 SER 366 HB3 0.04 -0.04 0.10 -0.04 3.93 3.99 1n8sA1 LYS 367 H -0.06 0.04 0.09 -0.55 8.42 7.93 1n8sA1 LYS 367 HA -0.17 0.22 0.77 -0.75 4.32 4.39 1n8sA1 LYS 367 HB2 -0.26 -0.10 0.13 -0.04 1.87 1.60 1n8sA1 LYS 367 HB3 -0.17 0.05 0.03 -0.04 1.79 1.65 1n8sA1 LYS 367 HG2 -0.33 -0.11 0.01 -0.04 1.46 0.99 1n8sA1 LYS 367 HG3 -0.99 0.07 -0.42 -0.04 1.46 0.07 1n8sA1 LYS 367 HD2 -0.27 0.02 -0.03 -0.04 1.69 1.37 1n8sA1 LYS 367 HD3 -0.16 0.00 -0.02 -0.04 1.68 1.47 1n8sA1 LYS 367 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.83 1n8sA1 LYS 367 HE3 -0.15 -0.05 -0.02 -0.04 2.99 2.72 1n8sA1 GLN 368 H -0.28 0.12 0.05 -0.55 8.47 7.82 1n8sA1 GLN 368 HA -0.17 0.27 0.29 -0.75 4.36 3.99 1n8sA1 GLN 368 HB2 -0.18 -0.04 0.07 -0.04 2.15 1.95 1n8sA1 GLN 368 HB3 -0.14 0.00 -0.18 -0.04 2.02 1.66 1n8sA1 GLN 368 HG2 -0.08 0.06 -0.35 -0.04 2.40 1.99 1n8sA1 GLN 368 HG3 -0.10 -0.04 -0.23 -0.04 2.39 1.98 1n8sA1 GLN 368 HE21 -0.05 0.00 -0.16 -0.04 6.97 6.72 1n8sA1 GLN 368 HE22 -0.02 0.02 -0.20 -0.04 7.69 7.45 1n8sA1 TYR 369 H -0.12 0.58 0.33 -0.55 8.29 8.52 1n8sA1 TYR 369 HA -0.21 0.14 0.99 -0.75 4.56 4.72 1n8sA1 TYR 369 HB2 -1.20 -0.02 0.09 -0.04 3.06 1.89 1n8sA1 TYR 369 HB3 -0.58 0.08 -0.01 -0.04 2.98 2.43 1n8sA1 TYR 369 HD2 -0.29 0.07 0.02 -0.04 7.15 6.91 1n8sA1 TYR 369 HE2 0.05 0.00 -0.00 -0.04 6.85 6.86 1n8sA1 GLU 370 H -0.04 0.11 0.11 -0.55 8.60 8.24 1n8sA1 GLU 370 HA 0.01 0.06 0.56 -0.75 4.29 4.17 1n8sA1 GLU 370 HB2 0.02 -0.02 0.09 -0.04 2.09 2.13 1n8sA1 GLU 370 HB3 0.04 -0.00 0.06 -0.04 1.99 2.04 1n8sA1 GLU 370 HG2 0.07 -0.01 -0.27 -0.04 2.34 2.09 1n8sA1 GLU 370 HG3 0.11 0.08 0.07 -0.04 2.34 2.56 1n8sA1 ILE 371 H 0.06 0.60 0.41 -0.55 8.25 8.76 1n8sA1 ILE 371 HA 0.10 0.20 0.92 -0.75 4.18 4.65 1n8sA1 ILE 371 HB 0.12 -0.01 -0.09 -0.04 1.89 1.87 1n8sA1 ILE 371 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 1n8sA1 ILE 371 HG13 0.09 -0.03 -0.19 -0.04 1.21 1.04 1n8sA1 ILE 371 HG23 0.16 -0.00 -0.22 -0.04 0.93 0.82 1n8sA1 ILE 371 HD13 0.05 0.05 -0.30 -0.04 0.88 0.63 1n8sA1 PHE 372 H 0.12 0.30 0.30 -0.55 8.34 8.51 1n8sA1 PHE 372 HA -0.04 0.11 0.58 -0.75 4.62 4.51 1n8sA1 PHE 372 HB2 -0.12 0.19 -0.29 -0.04 3.15 2.88 1n8sA1 PHE 372 HB3 -0.23 -0.10 -0.17 -0.04 3.06 2.52 1n8sA1 PHE 372 HD2 -0.15 0.00 -0.19 -0.04 7.28 6.91 1n8sA1 PHE 372 HE2 -0.03 -0.05 -0.12 -0.04 7.38 7.14 1n8sA1 PHE 372 HZ 0.02 -0.06 0.05 -0.04 7.32 7.29 1n8sA1 LYS 373 H -1.01 0.35 0.24 -0.55 8.42 7.45 1n8sA1 LYS 373 HA -0.32 0.25 0.91 -0.75 4.32 4.39 1n8sA1 LYS 373 HB2 -0.09 0.00 -0.20 -0.04 1.87 1.55 1n8sA1 LYS 373 HB3 -0.30 0.01 0.07 -0.04 1.79 1.53 1n8sA1 LYS 373 HG2 -0.35 0.00 -0.08 -0.04 1.46 1.00 1n8sA1 LYS 373 HG3 -0.73 -0.02 -0.01 -0.04 1.46 0.66 1n8sA1 LYS 373 HD2 -0.13 0.01 -0.04 -0.04 1.69 1.49 1n8sA1 LYS 373 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1n8sA1 LYS 373 HE2 0.25 -0.01 -0.04 -0.04 2.99 3.14 1n8sA1 LYS 373 HE3 0.09 0.00 -0.06 -0.04 2.99 2.97 1n8sA1 GLY 374 H -0.27 0.24 0.22 -0.55 8.43 8.08 1n8sA1 GLY 374 HA2 -0.13 -0.02 0.31 -0.51 4.01 3.66 1n8sA1 GLY 374 HA3 -0.15 0.19 0.83 -0.51 4.01 4.37 1n8sA1 THR 375 H 0.09 0.17 0.16 -0.55 8.28 8.16 1n8sA1 THR 375 HA 0.02 0.10 0.60 -0.75 4.39 4.35 1n8sA1 THR 375 HB 0.08 0.02 0.18 -0.04 4.32 4.55 1n8sA1 THR 375 HG23 0.01 0.00 -0.20 -0.04 1.22 0.99 1n8sA1 LEU 376 H -0.01 0.61 0.48 -0.55 8.37 8.91 1n8sA1 LEU 376 HA -0.04 0.08 0.60 -0.75 4.35 4.24 1n8sA1 LEU 376 HB2 -0.14 -0.02 0.13 -0.04 1.64 1.56 1n8sA1 LEU 376 HB3 -0.12 0.02 -0.05 -0.04 1.64 1.44 1n8sA1 LEU 376 HG 0.02 0.13 -0.09 -0.04 1.64 1.65 1n8sA1 LEU 376 HD13 -0.02 -0.04 -0.39 -0.04 0.93 0.44 1n8sA1 LEU 376 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 1n8sA1 LYS 377 H -0.01 0.29 0.11 -0.55 8.42 8.26 1n8sA1 LYS 377 HA -0.05 0.09 0.67 -0.75 4.32 4.28 1n8sA1 LYS 377 HB2 -0.00 -0.04 -0.08 -0.04 1.87 1.70 1n8sA1 LYS 377 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 1n8sA1 LYS 377 HG2 -0.03 0.11 -0.09 -0.04 1.46 1.40 1n8sA1 LYS 377 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.38 1n8sA1 LYS 377 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 1n8sA1 LYS 377 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1n8sA1 LYS 377 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1n8sA1 LYS 377 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1n8sA1 PRO 378 HA -0.08 -0.03 0.16 -0.51 4.44 3.98 1n8sA1 PRO 378 HB2 -0.05 -0.03 -0.04 -0.04 2.28 2.12 1n8sA1 PRO 378 HB3 -0.07 -0.05 -0.07 -0.04 2.02 1.79 1n8sA1 PRO 378 HG2 -0.07 -0.01 -0.17 -0.04 2.03 1.75 1n8sA1 PRO 378 HG3 -0.10 0.20 -0.60 -0.04 2.03 1.49 1n8sA1 PRO 378 HD2 -0.05 0.03 0.12 -0.04 3.68 3.73 1n8sA1 PRO 378 HD3 -0.07 0.24 0.16 -0.04 3.65 3.94 1n8sA1 ASP 379 H -0.07 0.65 0.16 -0.55 8.40 8.60 1n8sA1 ASP 379 HA -0.06 0.06 0.33 -0.75 4.63 4.21 1n8sA1 ASP 379 HB2 -0.05 0.12 -0.32 -0.04 2.71 2.42 1n8sA1 ASP 379 HB3 -0.05 -0.04 0.16 -0.04 2.70 2.74 1n8sA1 SER 380 H -0.07 0.40 -0.39 -0.55 8.46 7.85 1n8sA1 SER 380 HA -0.13 0.07 0.80 -0.75 4.49 4.47 1n8sA1 SER 380 HB2 -0.19 -0.01 0.13 -0.04 3.95 3.84 1n8sA1 SER 380 HB3 -0.08 0.00 0.02 -0.04 3.93 3.83 1n8sA1 THR 381 H -0.23 0.11 0.20 -0.55 8.28 7.81 1n8sA1 THR 381 HA -0.15 0.36 0.94 -0.75 4.39 4.79 1n8sA1 THR 381 HB -0.15 -0.02 0.14 -0.04 4.32 4.24 1n8sA1 THR 381 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.96 1n8sA1 HIS 382 H -0.04 0.39 0.38 -0.55 8.41 8.60 1n8sA1 HIS 382 HA -0.09 0.11 0.52 -0.75 4.63 4.42 1n8sA1 HIS 382 HB2 -0.08 -0.07 0.00 -0.04 3.26 3.08 1n8sA1 HIS 382 HB3 -0.03 0.10 0.06 -0.04 3.20 3.28 1n8sA1 HIS 382 HD2 -0.24 -0.01 -0.31 -0.04 6.97 6.37 1n8sA1 HIS 382 HE1 -0.84 -0.05 0.03 -0.04 7.75 6.85 1n8sA1 SER 383 H 0.12 0.26 0.24 -0.55 8.46 8.54 1n8sA1 SER 383 HA 0.07 0.37 1.11 -0.75 4.49 5.28 1n8sA1 SER 383 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 1n8sA1 SER 383 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1n8sA1 ASN 384 H 0.05 0.40 0.31 -0.55 8.53 8.75 1n8sA1 ASN 384 HA 0.03 0.12 0.52 -0.75 4.76 4.67 1n8sA1 ASN 384 HB2 0.13 0.02 -0.03 -0.04 2.88 2.96 1n8sA1 ASN 384 HB3 0.22 -0.07 -0.04 -0.04 2.79 2.86 1n8sA1 ASN 384 HD21 0.07 -0.11 0.07 -0.04 7.03 7.02 1n8sA1 ASN 384 HD22 0.10 0.26 0.15 -0.04 7.74 8.20 1n8sA1 GLU 385 H -0.04 0.25 0.27 -0.55 8.60 8.53 1n8sA1 GLU 385 HA -0.38 0.34 1.21 -0.75 4.29 4.71 1n8sA1 GLU 385 HB2 -0.23 -0.02 0.20 -0.04 2.09 2.00 1n8sA1 GLU 385 HB3 -0.34 -0.02 0.03 -0.04 1.99 1.62 1n8sA1 GLU 385 HG2 -0.90 0.01 -0.03 -0.04 2.34 1.37 1n8sA1 GLU 385 HG3 -0.37 -0.06 -0.14 -0.04 2.34 1.73 1n8sA1 PHE 386 H -0.63 0.65 0.43 -0.55 8.34 8.24 1n8sA1 PHE 386 HA -0.05 0.14 0.60 -0.75 4.62 4.56 1n8sA1 PHE 386 HB2 -0.14 -0.06 0.08 -0.04 3.15 3.00 1n8sA1 PHE 386 HB3 -0.06 0.16 -0.15 -0.04 3.06 2.97 1n8sA1 PHE 386 HD2 -0.63 0.01 -0.34 -0.04 7.28 6.28 1n8sA1 PHE 386 HE2 -0.32 -0.03 -0.12 -0.04 7.38 6.87 1n8sA1 PHE 386 HZ -0.22 -0.05 -0.12 -0.04 7.32 6.89 1n8sA1 ASP 387 H 0.17 0.21 0.09 -0.55 8.40 8.32 1n8sA1 ASP 387 HA 0.03 0.22 0.88 -0.75 4.63 5.00 1n8sA1 ASP 387 HB2 0.14 -0.01 0.11 -0.04 2.71 2.91 1n8sA1 ASP 387 HB3 0.09 0.07 -0.13 -0.04 2.70 2.68 1n8sA1 SER 388 H 0.11 0.75 0.33 -0.55 8.46 9.10 1n8sA1 SER 388 HA 0.31 -0.00 0.55 -0.75 4.49 4.59 1n8sA1 SER 388 HB2 0.43 -0.02 0.09 -0.04 3.95 4.41 1n8sA1 SER 388 HB3 0.47 0.08 0.13 -0.04 3.93 4.57 1n8sA1 ASP 389 H 0.33 0.16 0.21 -0.55 8.40 8.55 1n8sA1 ASP 389 HA 0.28 0.24 0.61 -0.75 4.63 5.01 1n8sA1 ASP 389 HB2 0.13 0.08 0.14 -0.04 2.71 3.03 1n8sA1 ASP 389 HB3 0.17 0.02 0.14 -0.04 2.70 2.98 1n8sA1 VAL 390 H 0.24 0.05 -0.43 -0.55 8.24 7.55 1n8sA1 VAL 390 HA -0.12 0.25 0.81 -0.75 4.13 4.32 1n8sA1 VAL 390 HB -0.02 -0.12 -0.36 -0.04 2.12 1.57 1n8sA1 VAL 390 HG13 -0.16 0.10 -0.23 -0.04 0.97 0.64 1n8sA1 VAL 390 HG23 0.00 0.02 -0.23 -0.04 0.95 0.71 1n8sA1 ASP 391 H -1.00 0.21 -0.05 -0.55 8.40 7.01 1n8sA1 ASP 391 HA -0.52 0.07 0.52 -0.75 4.63 3.94 1n8sA1 ASP 391 HB2 -2.41 0.04 -0.02 -0.04 2.71 0.28 1n8sA1 ASP 391 HB3 -0.90 0.06 0.04 -0.04 2.70 1.86 1n8sA1 VAL 392 H 0.03 0.15 -0.03 -0.55 8.24 7.84 1n8sA1 VAL 392 HA -0.12 0.26 0.38 -0.75 4.13 3.89 1n8sA1 VAL 392 HB -0.10 0.04 -0.25 -0.04 2.12 1.77 1n8sA1 VAL 392 HG13 -0.14 0.01 -0.41 -0.04 0.97 0.39 1n8sA1 VAL 392 HG23 -0.15 0.01 -0.28 -0.04 0.95 0.48 1n8sA1 GLY 393 H -0.08 0.05 -0.19 -0.55 8.43 7.66 1n8sA1 GLY 393 HA2 -0.03 0.08 0.20 -0.51 4.01 3.74 1n8sA1 GLY 393 HA3 -0.02 0.04 0.73 -0.51 4.01 4.26 1n8sA1 ASP 394 H 0.07 0.13 0.15 -0.55 8.40 8.20 1n8sA1 ASP 394 HA 0.15 0.08 0.62 -0.75 4.63 4.73 1n8sA1 ASP 394 HB2 0.18 -0.01 0.10 -0.04 2.71 2.94 1n8sA1 ASP 394 HB3 0.43 0.11 0.09 -0.04 2.70 3.28 1n8sA1 LEU 395 H 0.07 0.09 0.12 -0.55 8.37 8.11 1n8sA1 LEU 395 HA 0.07 0.12 0.44 -0.75 4.35 4.23 1n8sA1 LEU 395 HB2 0.47 -0.03 0.05 -0.04 1.64 2.09 1n8sA1 LEU 395 HB3 0.17 0.09 -0.08 -0.04 1.64 1.79 1n8sA1 LEU 395 HG -0.15 -0.02 -0.14 -0.04 1.64 1.28 1n8sA1 LEU 395 HD13 -0.66 -0.01 -0.01 -0.04 0.93 0.21 1n8sA1 LEU 395 HD23 -0.16 -0.00 -0.08 -0.04 0.89 0.60 1n8sA1 GLN 396 H 0.14 0.82 0.42 -0.55 8.47 9.31 1n8sA1 GLN 396 HA 0.21 0.15 0.90 -0.75 4.36 4.86 1n8sA1 GLN 396 HB2 0.12 -0.02 -0.01 -0.04 2.15 2.20 1n8sA1 GLN 396 HB3 0.10 -0.01 0.03 -0.04 2.02 2.10 1n8sA1 GLN 396 HG2 0.12 0.04 -0.00 -0.04 2.40 2.52 1n8sA1 GLN 396 HG3 0.14 -0.01 -0.47 -0.04 2.39 2.01 1n8sA1 GLN 396 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.97 1n8sA1 GLN 396 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 1n8sA1 MET 397 H 0.09 0.19 0.24 -0.55 8.47 8.44 1n8sA1 MET 397 HA 0.11 0.20 0.93 -0.75 4.52 5.00 1n8sA1 MET 397 HB2 -0.02 0.32 0.26 -0.04 2.15 2.66 1n8sA1 MET 397 HB3 -0.00 -0.08 -0.10 -0.04 2.03 1.81 1n8sA1 MET 397 HG2 -0.23 -0.14 -0.16 -0.04 2.63 2.06 1n8sA1 MET 397 HG3 -0.33 0.18 -0.21 -0.04 2.56 2.15 1n8sA1 MET 397 HE3 -0.06 -0.03 -0.05 -0.04 2.10 1.91 1n8sA1 VAL 398 H -0.19 0.37 0.18 -0.55 8.24 8.05 1n8sA1 VAL 398 HA -0.02 0.17 0.78 -0.75 4.13 4.31 1n8sA1 VAL 398 HB -0.30 -0.03 -0.09 -0.04 2.12 1.66 1n8sA1 VAL 398 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 1n8sA1 VAL 398 HG23 -1.13 -0.01 -0.37 -0.04 0.95 -0.60 1n8sA1 LYS 399 H 0.11 0.29 0.27 -0.55 8.42 8.54 1n8sA1 LYS 399 HA 0.04 0.19 0.66 -0.75 4.32 4.45 1n8sA1 LYS 399 HB2 0.16 -0.03 -0.09 -0.04 1.87 1.87 1n8sA1 LYS 399 HB3 0.05 -0.01 -0.18 -0.04 1.79 1.60 1n8sA1 LYS 399 HG2 -0.17 0.09 -0.06 -0.04 1.46 1.28 1n8sA1 LYS 399 HG3 -0.29 -0.02 -0.53 -0.04 1.46 0.58 1n8sA1 LYS 399 HD2 0.05 -0.01 -0.17 -0.04 1.69 1.51 1n8sA1 LYS 399 HD3 -0.05 -0.02 -0.15 -0.04 1.68 1.41 1n8sA1 LYS 399 HE2 -0.30 0.01 -0.06 -0.04 2.99 2.59 1n8sA1 LYS 399 HE3 -1.06 0.00 -0.14 -0.04 2.99 1.75 1n8sA1 PHE 400 H 0.21 0.42 0.10 -0.55 8.34 8.52 1n8sA1 PHE 400 HA 0.07 0.27 0.89 -0.75 4.62 5.10 1n8sA1 PHE 400 HB2 0.07 -0.01 -0.14 -0.04 3.15 3.03 1n8sA1 PHE 400 HB3 0.07 0.08 0.03 -0.04 3.06 3.20 1n8sA1 PHE 400 HD2 0.12 -0.02 -0.30 -0.04 7.28 7.04 1n8sA1 PHE 400 HE2 0.26 -0.01 -0.27 -0.04 7.38 7.32 1n8sA1 PHE 400 HZ 0.08 -0.03 -0.22 -0.04 7.32 7.12 1n8sA1 ILE 401 H -0.90 0.41 0.27 -0.55 8.25 7.48 1n8sA1 ILE 401 HA 0.03 0.17 0.62 -0.75 4.18 4.24 1n8sA1 ILE 401 HB -0.05 0.04 -0.56 -0.04 1.89 1.28 1n8sA1 ILE 401 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.30 1n8sA1 ILE 401 HG13 -0.04 0.08 -0.09 -0.04 1.21 1.11 1n8sA1 ILE 401 HG23 -0.10 0.02 -0.27 -0.04 0.93 0.55 1n8sA1 ILE 401 HD13 -0.08 -0.00 -0.26 -0.04 0.88 0.50 1n8sA1 TRP 402 H -0.11 0.20 0.27 -0.55 7.97 7.79 1n8sA1 TRP 402 HA -0.02 0.48 0.99 -0.75 4.62 5.33 1n8sA1 TRP 402 HB2 0.05 0.05 0.03 -0.04 3.23 3.32 1n8sA1 TRP 402 HB3 0.09 -0.01 -0.21 -0.04 3.23 3.05 1n8sA1 TRP 402 HD1 0.43 0.03 -0.19 -0.04 7.22 7.45 1n8sA1 TRP 402 HE1 0.12 0.35 -0.24 -0.04 10.20 10.39 1n8sA1 TRP 402 HE3 0.01 0.03 -0.17 -0.04 7.59 7.42 1n8sA1 TRP 402 HZ2 0.06 0.15 -0.11 -0.04 7.44 7.50 1n8sA1 TRP 402 HZ3 0.02 0.07 -0.13 -0.04 7.13 7.04 1n8sA1 TRP 402 HH2 0.04 0.00 -0.07 -0.04 7.19 7.12 1n8sA1 TYR 403 H 0.07 0.36 0.41 -0.55 8.29 8.58 1n8sA1 TYR 403 HA -0.59 0.03 0.48 -0.75 4.56 3.73 1n8sA1 TYR 403 HB2 -0.17 0.02 0.17 -0.04 3.06 3.04 1n8sA1 TYR 403 HB3 -0.24 0.14 0.01 -0.04 2.98 2.84 1n8sA1 TYR 403 HD2 -0.06 0.01 -0.31 -0.04 7.15 6.76 1n8sA1 TYR 403 HE2 -0.14 0.01 -0.15 -0.04 6.85 6.53 1n8sA1 ASN 404 H 0.04 0.40 0.31 -0.55 8.53 8.73 1n8sA1 ASN 404 HA -0.02 0.09 0.60 -0.75 4.76 4.67 1n8sA1 ASN 404 HB2 0.06 -0.07 0.10 -0.04 2.88 2.92 1n8sA1 ASN 404 HB3 0.11 0.23 0.18 -0.04 2.79 3.27 1n8sA1 ASN 404 HD21 0.41 -0.07 -0.01 -0.04 7.03 7.31 1n8sA1 ASN 404 HD22 0.42 0.45 0.07 -0.04 7.74 8.64 1n8sA1 ASN 406 H 0.06 0.18 0.04 -0.55 8.53 8.27 1n8sA1 ASN 406 HA 0.07 0.25 1.05 -0.75 4.76 5.37 1n8sA1 ASN 406 HB2 0.05 0.02 0.13 -0.04 2.88 3.05 1n8sA1 ASN 406 HB3 0.09 0.01 0.01 -0.04 2.79 2.86 1n8sA1 ASN 406 HD21 0.04 0.00 0.04 -0.04 7.03 7.07 1n8sA1 ASN 406 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 1n8sA1 VAL 407 H 0.05 0.43 -0.31 -0.55 8.24 7.85 1n8sA1 VAL 407 HA 0.03 0.12 0.58 -0.75 4.13 4.10 1n8sA1 VAL 407 HB 0.04 0.11 -0.05 -0.04 2.12 2.18 1n8sA1 VAL 407 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1n8sA1 VAL 407 HG23 0.06 -0.04 -0.14 -0.04 0.95 0.79 1n8sA1 ILE 408 H 0.02 0.12 0.11 -0.55 8.25 7.96 1n8sA1 ILE 408 HA 0.02 0.06 0.42 -0.75 4.18 3.93 1n8sA1 ILE 408 HB 0.02 -0.00 0.03 -0.04 1.89 1.90 1n8sA1 ILE 408 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1n8sA1 ILE 408 HG13 0.02 -0.07 0.14 -0.04 1.21 1.26 1n8sA1 ILE 408 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 1n8sA1 ILE 408 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1n8sA1 ASN 409 H 0.04 0.15 0.19 -0.55 8.53 8.36 1n8sA1 ASN 409 HA 0.07 0.24 0.94 -0.75 4.76 5.26 1n8sA1 ASN 409 HB2 0.09 0.01 0.25 -0.04 2.88 3.19 1n8sA1 ASN 409 HB3 0.15 -0.06 0.13 -0.04 2.79 2.96 1n8sA1 ASN 409 HD21 0.13 -0.07 -0.10 -0.04 7.03 6.95 1n8sA1 ASN 409 HD22 0.08 0.04 -0.79 -0.04 7.74 7.03 1n8sA1 PRO 410 HA 0.03 0.08 0.13 -0.51 4.44 4.17 1n8sA1 PRO 410 HB2 0.03 0.00 0.09 -0.04 2.28 2.36 1n8sA1 PRO 410 HB3 0.02 0.04 0.05 -0.04 2.02 2.10 1n8sA1 PRO 410 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 1n8sA1 PRO 410 HG3 0.03 0.05 0.01 -0.04 2.03 2.08 1n8sA1 PRO 410 HD2 0.04 0.03 0.19 -0.04 3.68 3.91 1n8sA1 PRO 410 HD3 0.05 0.43 0.43 -0.04 3.65 4.52 1n8sA1 THR 411 H 0.04 0.10 -0.00 -0.55 8.28 7.87 1n8sA1 THR 411 HA 0.03 0.05 0.36 -0.75 4.39 4.08 1n8sA1 THR 411 HB 0.05 0.02 -0.31 -0.04 4.32 4.04 1n8sA1 THR 411 HG23 0.02 0.01 -0.00 -0.04 1.22 1.20 1n8sA1 LEU 412 H 0.07 0.28 -0.57 -0.55 8.37 7.60 1n8sA1 LEU 412 HA 0.09 0.01 0.33 -0.75 4.35 4.03 1n8sA1 LEU 412 HB2 0.05 0.02 -0.01 -0.04 1.64 1.66 1n8sA1 LEU 412 HB3 0.05 0.24 0.29 -0.04 1.64 2.18 1n8sA1 LEU 412 HG 0.07 -0.00 0.11 -0.04 1.64 1.78 1n8sA1 LEU 412 HD13 0.03 -0.02 0.05 -0.04 0.93 0.96 1n8sA1 LEU 412 HD23 0.04 -0.01 0.06 -0.04 0.89 0.93 1n8sA1 PRO 413 HA 0.07 0.09 0.22 -0.51 4.44 4.30 1n8sA1 PRO 413 HB2 0.09 0.01 -0.16 -0.04 2.28 2.18 1n8sA1 PRO 413 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 1n8sA1 PRO 413 HG2 0.17 0.03 -0.00 -0.04 2.03 2.19 1n8sA1 PRO 413 HG3 0.09 -0.01 -0.04 -0.04 2.03 2.03 1n8sA1 PRO 413 HD2 0.34 0.08 0.09 -0.04 3.68 4.15 1n8sA1 PRO 413 HD3 0.15 0.02 0.08 -0.04 3.65 3.86 1n8sA1 ARG 414 H 0.02 0.12 0.07 -0.55 8.46 8.12 1n8sA1 ARG 414 HA 0.29 0.27 0.81 -0.75 4.34 4.96 1n8sA1 ARG 414 HB2 0.05 -0.07 0.03 -0.04 1.90 1.87 1n8sA1 ARG 414 HB3 0.09 -0.04 -0.21 -0.04 1.80 1.60 1n8sA1 ARG 414 HG2 0.15 -0.02 -0.32 -0.04 1.67 1.43 1n8sA1 ARG 414 HG3 0.10 0.15 -0.48 -0.04 1.67 1.40 1n8sA1 ARG 414 HD2 0.06 0.03 -0.11 -0.04 3.22 3.15 1n8sA1 ARG 414 HD3 0.05 -0.04 -0.12 -0.04 3.22 3.06 1n8sA1 VAL 415 H 0.10 0.40 0.21 -0.55 8.24 8.40 1n8sA1 VAL 415 HA -0.23 0.15 1.05 -0.75 4.13 4.35 1n8sA1 VAL 415 HB -1.07 -0.05 -0.03 -0.04 2.12 0.92 1n8sA1 VAL 415 HG13 -0.27 0.07 0.03 -0.04 0.97 0.76 1n8sA1 VAL 415 HG23 -0.88 0.00 -0.18 -0.04 0.95 -0.14 1n8sA1 GLY 416 H -0.26 0.76 0.33 -0.55 8.43 8.71 1n8sA1 GLY 416 HA2 -0.40 0.06 0.37 -0.51 4.01 3.52 1n8sA1 GLY 416 HA3 -0.20 0.14 0.28 -0.51 4.01 3.72 1n8sA1 ALA 417 H -0.31 0.31 0.03 -0.55 8.40 7.88 1n8sA1 ALA 417 HA -0.29 0.15 1.11 -0.75 4.34 4.55 1n8sA1 ALA 417 HB3 -0.33 -0.00 -0.22 -0.04 1.41 0.81 1n8sA1 SER 418 H -0.09 0.52 0.15 -0.55 8.46 8.49 1n8sA1 SER 418 HA -0.05 0.25 0.35 -0.75 4.49 4.29 1n8sA1 SER 418 HB2 -0.03 -0.11 0.10 -0.04 3.95 3.87 1n8sA1 SER 418 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 1n8sA1 LYS 419 H -0.00 0.15 0.21 -0.55 8.42 8.23 1n8sA1 LYS 419 HA 0.06 0.43 0.84 -0.75 4.32 4.90 1n8sA1 LYS 419 HB2 0.04 0.03 0.16 -0.04 1.87 2.06 1n8sA1 LYS 419 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 1n8sA1 LYS 419 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1n8sA1 LYS 419 HG3 0.04 0.00 -0.23 -0.04 1.46 1.23 1n8sA1 LYS 419 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 1n8sA1 LYS 419 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.57 1n8sA1 LYS 419 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1n8sA1 LYS 419 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.89 1n8sA1 ILE 420 H 0.17 0.71 0.31 -0.55 8.25 8.89 1n8sA1 ILE 420 HA 0.14 0.39 0.78 -0.75 4.18 4.73 1n8sA1 ILE 420 HB 0.20 -0.02 -0.03 -0.04 1.89 2.00 1n8sA1 ILE 420 HG12 0.17 0.05 0.08 -0.04 1.49 1.75 1n8sA1 ILE 420 HG13 0.13 0.04 -0.36 -0.04 1.21 0.98 1n8sA1 ILE 420 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.82 1n8sA1 ILE 420 HD13 0.29 -0.01 -0.20 -0.04 0.88 0.92 1n8sA1 ILE 421 H 0.13 0.58 0.26 -0.55 8.25 8.67 1n8sA1 ILE 421 HA 0.25 0.33 1.20 -0.75 4.18 5.20 1n8sA1 ILE 421 HB 0.09 -0.08 0.11 -0.04 1.89 1.96 1n8sA1 ILE 421 HG12 0.07 -0.00 -0.06 -0.04 1.49 1.45 1n8sA1 ILE 421 HG13 0.08 -0.09 -0.27 -0.04 1.21 0.89 1n8sA1 ILE 421 HG23 0.12 0.03 -0.17 -0.04 0.93 0.87 1n8sA1 ILE 421 HD13 0.04 0.00 -0.08 -0.04 0.88 0.80 1n8sA1 VAL 422 H 0.32 0.55 0.29 -0.55 8.24 8.85 1n8sA1 VAL 422 HA 0.09 0.25 0.94 -0.75 4.13 4.65 1n8sA1 VAL 422 HB 0.19 -0.05 0.09 -0.04 2.12 2.32 1n8sA1 VAL 422 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 1n8sA1 VAL 422 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.73 1n8sA1 GLU 423 H 0.06 0.75 0.35 -0.55 8.60 9.22 1n8sA1 GLU 423 HA 0.18 0.34 0.95 -0.75 4.29 5.01 1n8sA1 GLU 423 HB2 0.12 -0.06 -0.02 -0.04 2.09 2.10 1n8sA1 GLU 423 HB3 0.13 -0.06 0.18 -0.04 1.99 2.20 1n8sA1 GLU 423 HG2 0.32 0.14 -0.12 -0.04 2.34 2.64 1n8sA1 GLU 423 HG3 0.18 0.08 -0.23 -0.04 2.34 2.33 1n8sA1 THR 424 H 0.15 0.65 0.19 -0.55 8.28 8.72 1n8sA1 THR 424 HA 0.26 0.12 0.68 -0.75 4.39 4.70 1n8sA1 THR 424 HB 0.10 -0.08 0.19 -0.04 4.32 4.50 1n8sA1 THR 424 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 1n8sA1 ASN 425 H 0.10 0.16 0.24 -0.55 8.53 8.49 1n8sA1 ASN 425 HA -0.46 0.15 0.48 -0.75 4.76 4.17 1n8sA1 ASN 425 HB2 0.32 -0.00 0.10 -0.04 2.88 3.26 1n8sA1 ASN 425 HB3 0.26 0.26 0.25 -0.04 2.79 3.51 1n8sA1 ASN 425 HD21 0.04 0.07 0.05 -0.04 7.03 7.15 1n8sA1 ASN 425 HD22 0.14 -0.07 0.12 -0.04 7.74 7.89 1n8sA1 VAL 426 H 0.07 -0.01 -0.08 -0.55 8.24 7.67 1n8sA1 VAL 426 HA 0.04 0.14 0.60 -0.75 4.13 4.15 1n8sA1 VAL 426 HB 0.06 0.04 0.09 -0.04 2.12 2.26 1n8sA1 VAL 426 HG13 0.09 -0.07 0.03 -0.04 0.97 0.98 1n8sA1 VAL 426 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 1n8sA1 GLY 427 H 0.10 -0.12 -0.42 -0.55 8.43 7.44 1n8sA1 GLY 427 HA2 0.10 0.15 0.15 -0.51 4.01 3.90 1n8sA1 GLY 427 HA3 0.06 0.28 0.72 -0.51 4.01 4.56 1n8sA1 LYS 428 H 0.15 -0.09 -0.01 -0.55 8.42 7.93 1n8sA1 LYS 428 HA 0.17 0.11 0.54 -0.75 4.32 4.39 1n8sA1 LYS 428 HB2 0.31 -0.16 0.14 -0.04 1.87 2.12 1n8sA1 LYS 428 HB3 0.70 0.09 -0.07 -0.04 1.79 2.46 1n8sA1 LYS 428 HG2 0.17 0.07 0.04 -0.04 1.46 1.70 1n8sA1 LYS 428 HG3 0.16 0.01 -0.01 -0.04 1.46 1.59 1n8sA1 LYS 428 HD2 0.52 0.01 -0.00 -0.04 1.69 2.17 1n8sA1 LYS 428 HD3 0.19 0.04 0.00 -0.04 1.68 1.86 1n8sA1 LYS 428 HE2 0.15 0.02 -0.01 -0.04 2.99 3.12 1n8sA1 LYS 428 HE3 0.22 -0.10 0.03 -0.04 2.99 3.09 1n8sA1 GLN 429 H 0.18 0.17 0.24 -0.55 8.47 8.52 1n8sA1 GLN 429 HA 0.26 0.31 1.01 -0.75 4.36 5.19 1n8sA1 GLN 429 HB2 0.10 -0.05 0.13 -0.04 2.15 2.30 1n8sA1 GLN 429 HB3 0.12 -0.01 -0.02 -0.04 2.02 2.07 1n8sA1 GLN 429 HG2 0.15 0.02 -0.09 -0.04 2.40 2.43 1n8sA1 GLN 429 HG3 0.13 0.12 -0.09 -0.04 2.39 2.51 1n8sA1 GLN 429 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 1n8sA1 GLN 429 HE22 0.10 0.00 -0.08 -0.04 7.69 7.66 1n8sA1 PHE 430 H 0.38 0.69 0.38 -0.55 8.34 9.24 1n8sA1 PHE 430 HA -0.03 0.14 0.84 -0.75 4.62 4.82 1n8sA1 PHE 430 HB2 0.29 -0.02 0.16 -0.04 3.15 3.54 1n8sA1 PHE 430 HB3 0.24 0.06 0.02 -0.04 3.06 3.34 1n8sA1 PHE 430 HD2 0.17 0.00 -0.46 -0.04 7.28 6.96 1n8sA1 PHE 430 HE2 0.09 -0.03 0.01 -0.04 7.38 7.41 1n8sA1 PHE 430 HZ 0.08 -0.02 0.03 -0.04 7.32 7.37 1n8sA1 ASN 431 H -0.31 0.21 0.18 -0.55 8.53 8.07 1n8sA1 ASN 431 HA -0.01 0.24 1.07 -0.75 4.76 5.30 1n8sA1 ASN 431 HB2 -0.18 0.02 0.13 -0.04 2.88 2.80 1n8sA1 ASN 431 HB3 -0.09 -0.01 0.02 -0.04 2.79 2.67 1n8sA1 ASN 431 HD21 -0.02 0.04 -0.17 -0.04 7.03 6.85 1n8sA1 ASN 431 HD22 -0.09 0.03 -0.04 -0.04 7.74 7.60 1n8sA1 PHE 432 H 0.11 0.43 0.33 -0.55 8.34 8.66 1n8sA1 PHE 432 HA 0.04 0.22 0.81 -0.75 4.62 4.94 1n8sA1 PHE 432 HB2 0.07 -0.01 0.04 -0.04 3.15 3.20 1n8sA1 PHE 432 HB3 0.06 -0.06 -0.14 -0.04 3.06 2.88 1n8sA1 PHE 432 HD2 0.08 0.09 -0.27 -0.04 7.28 7.13 1n8sA1 PHE 432 HE2 0.15 0.19 -0.24 -0.04 7.38 7.44 1n8sA1 PHE 432 HZ 0.27 -0.04 -0.29 -0.04 7.32 7.23 1n8sA1 CYS 433 H 0.09 0.68 0.30 -0.55 8.50 9.01 1n8sA1 CYS 433 HA 0.05 0.38 1.16 -0.75 4.58 5.42 1n8sA1 CYS 433 HB2 0.01 0.02 0.07 -0.04 2.97 3.02 1n8sA1 CYS 433 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 1n8sA1 SER 434 H 0.01 0.66 0.37 -0.55 8.46 8.94 1n8sA1 SER 434 HA 0.01 0.08 0.42 -0.75 4.49 4.24 1n8sA1 SER 434 HB2 0.02 -0.00 -0.08 -0.04 3.95 3.85 1n8sA1 SER 434 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 1n8sA1 PRO 435 HA -0.02 0.10 0.67 -0.51 4.44 4.67 1n8sA1 PRO 435 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 1n8sA1 PRO 435 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1n8sA1 PRO 435 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.97 1n8sA1 PRO 435 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 1n8sA1 PRO 435 HD2 0.00 0.13 0.23 -0.04 3.68 3.99 1n8sA1 PRO 435 HD3 -0.00 0.12 0.06 -0.04 3.65 3.79 1n8sA1 GLU 436 H -0.01 0.03 -0.15 -0.55 8.60 7.92 1n8sA1 GLU 436 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1n8sA1 GLU 436 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1n8sA1 GLU 436 HB3 0.01 0.08 -0.07 -0.04 1.99 1.97 1n8sA1 GLU 436 HG2 0.02 0.12 0.09 -0.04 2.34 2.52 1n8sA1 GLU 436 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 1n8sA1 THR 437 H 0.01 0.21 0.14 -0.55 8.28 8.09 1n8sA1 THR 437 HA -0.04 0.10 0.05 -0.75 4.39 3.74 1n8sA1 THR 437 HB -0.03 -0.02 -0.61 -0.04 4.32 3.62 1n8sA1 THR 437 HG23 -0.04 0.01 -0.25 -0.04 1.22 0.90 1n8sA1 VAL 438 H 0.16 0.83 0.14 -0.55 8.24 8.82 1n8sA1 VAL 438 HA 0.12 0.10 0.73 -0.75 4.13 4.32 1n8sA1 VAL 438 HB 0.15 -0.02 0.04 -0.04 2.12 2.25 1n8sA1 VAL 438 HG13 0.10 -0.02 -0.27 -0.04 0.97 0.74 1n8sA1 VAL 438 HG23 0.35 0.01 -0.09 -0.04 0.95 1.18 1n8sA1 ARG 439 H 0.13 0.10 0.13 -0.55 8.46 8.26 1n8sA1 ARG 439 HA 0.28 0.23 0.51 -0.75 4.34 4.60 1n8sA1 ARG 439 HB2 0.08 -0.06 0.11 -0.04 1.90 1.99 1n8sA1 ARG 439 HB3 0.04 0.08 0.02 -0.04 1.80 1.89 1n8sA1 ARG 439 HG2 0.07 0.01 0.02 -0.04 1.67 1.73 1n8sA1 ARG 439 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 1n8sA1 ARG 439 HD2 0.17 -0.24 0.23 -0.04 3.22 3.34 1n8sA1 ARG 439 HD3 0.14 0.22 -0.09 -0.04 3.22 3.45 1n8sA1 GLU 440 H 0.13 0.19 0.16 -0.55 8.60 8.53 1n8sA1 GLU 440 HA -1.64 -0.00 0.55 -0.75 4.29 2.45 1n8sA1 GLU 440 HB2 -1.05 0.01 0.15 -0.04 2.09 1.16 1n8sA1 GLU 440 HB3 -0.28 0.00 0.19 -0.04 1.99 1.86 1n8sA1 GLU 440 HG2 -0.33 0.04 -0.06 -0.04 2.34 1.95 1n8sA1 GLU 440 HG3 -0.80 0.01 0.17 -0.04 2.34 1.68 1n8sA1 GLU 441 H -0.59 0.33 0.37 -0.55 8.60 8.16 1n8sA1 GLU 441 HA -0.19 0.02 0.38 -0.75 4.29 3.74 1n8sA1 GLU 441 HB2 -0.17 0.07 -0.21 -0.04 2.09 1.74 1n8sA1 GLU 441 HB3 -0.13 -0.01 0.23 -0.04 1.99 2.04 1n8sA1 GLU 441 HG2 -0.20 -0.00 0.03 -0.04 2.34 2.12 1n8sA1 GLU 441 HG3 -0.18 0.03 0.12 -0.04 2.34 2.27 1n8sA1 VAL 442 H -0.07 0.31 0.08 -0.55 8.24 8.01 1n8sA1 VAL 442 HA -0.02 0.15 0.88 -0.75 4.13 4.38 1n8sA1 VAL 442 HB 0.06 -0.03 -0.03 -0.04 2.12 2.08 1n8sA1 VAL 442 HG13 0.02 0.00 -0.06 -0.04 0.97 0.90 1n8sA1 VAL 442 HG23 -0.01 0.05 -0.24 -0.04 0.95 0.71 1n8sA1 LEU 443 H 0.01 0.15 0.11 -0.55 8.37 8.09 1n8sA1 LEU 443 HA 0.06 0.29 0.58 -0.75 4.35 4.52 1n8sA1 LEU 443 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 1n8sA1 LEU 443 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1n8sA1 LEU 443 HG 0.01 0.06 -0.23 -0.04 1.64 1.43 1n8sA1 LEU 443 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1n8sA1 LEU 443 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 1n8sA1 LEU 444 H 0.19 0.62 0.34 -0.55 8.37 8.97 1n8sA1 LEU 444 HA 0.08 0.12 0.57 -0.75 4.35 4.36 1n8sA1 LEU 444 HB2 0.23 0.05 -0.00 -0.04 1.64 1.88 1n8sA1 LEU 444 HB3 0.30 -0.09 0.15 -0.04 1.64 1.95 1n8sA1 LEU 444 HG 0.07 -0.00 -0.26 -0.04 1.64 1.41 1n8sA1 LEU 444 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1n8sA1 LEU 444 HD23 0.04 -0.00 -0.26 -0.04 0.89 0.62 1n8sA1 THR 445 H 0.01 0.21 0.16 -0.55 8.28 8.12 1n8sA1 THR 445 HA -0.03 0.08 0.63 -0.75 4.39 4.32 1n8sA1 THR 445 HB -0.02 -0.06 0.17 -0.04 4.32 4.36 1n8sA1 THR 445 HG23 -0.09 0.05 -0.01 -0.04 1.22 1.14 1n8sA1 LEU 446 H 0.03 0.18 0.15 -0.55 8.37 8.18 1n8sA1 LEU 446 HA 0.07 0.23 0.81 -0.75 4.35 4.70 1n8sA1 LEU 446 HB2 0.11 -0.11 -0.08 -0.04 1.64 1.52 1n8sA1 LEU 446 HB3 0.21 -0.08 -0.10 -0.04 1.64 1.63 1n8sA1 LEU 446 HG 0.06 0.07 -0.20 -0.04 1.64 1.53 1n8sA1 LEU 446 HD13 0.12 0.02 -0.23 -0.04 0.93 0.80 1n8sA1 LEU 446 HD23 0.12 -0.00 -0.43 -0.04 0.89 0.54 1n8sA1 THR 447 H 0.17 0.39 0.28 -0.55 8.28 8.57 1n8sA1 THR 447 HA 0.28 0.13 0.78 -0.75 4.39 4.83 1n8sA1 THR 447 HB 0.08 0.06 0.11 -0.04 4.32 4.52 1n8sA1 THR 447 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.12 1n8sA1 PRO 448 HA -0.37 0.27 0.36 -0.51 4.44 4.19 1n8sA1 PRO 448 HB2 -0.13 0.05 0.10 -0.04 2.28 2.26 1n8sA1 PRO 448 HB3 -0.17 0.04 0.19 -0.04 2.02 2.04 1n8sA1 PRO 448 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 1n8sA1 PRO 448 HG3 0.02 0.03 0.15 -0.04 2.03 2.19 1n8sA1 PRO 448 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 1n8sA1 PRO 448 HD3 0.20 0.31 0.31 -0.04 3.65 4.43 1n8sA1 CYS 449 H -0.21 0.21 0.01 -0.55 8.50 7.97 1n8sA1 CYS 449 HA -0.06 0.16 0.35 -0.75 4.58 4.27 1n8sA1 CYS 449 HB2 -0.04 -0.01 0.05 -0.04 2.97 2.94 1n8sA1 CYS 449 HB3 -0.03 0.12 -0.00 -0.04 2.97 3.02