============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 9 1.000 35.712 -3.799 61.404 -99.200 -91.000 PHE 38 1.000 39.722 -6.494 48.086 -99.200 -91.000 PHE 40 1.000 41.573 -8.841 54.196 -99.200 -91.000 TYR 49 0.840 43.241 -10.593 48.238 -99.200 -91.000 PHE 65 1.000 53.721 -5.998 38.993 -99.200 -91.000 PHE 75 1.000 53.017 -22.810 57.024 -99.200 -91.000 PHE 79 1.000 53.447 -31.475 51.322 -99.200 -91.000 PHE 85 1.000 51.728 -25.562 43.247 -99.200 -91.000 TRP 88 1.040 61.593 -18.047 46.512 -99.200 -91.000 TRP6 88 1.020 60.025 -16.310 46.847 -99.200 -91.000 HIS 90 0.900 65.199 -16.333 43.857 -99.200 -91.000 TRP 94 1.040 60.730 -22.473 37.879 -99.200 -91.000 TRP6 94 1.020 61.112 -21.168 35.950 -99.200 -91.000 HIS 98 0.900 59.944 -23.383 32.188 -99.200 -91.000 PHE 105 1.000 54.364 -32.004 32.691 -99.200 -91.000 TYR 113 0.840 52.775 -38.050 29.344 -99.200 -91.000 HIS 114 0.900 44.406 -41.266 24.158 -99.200 -91.000 TRP 128 1.040 31.162 -43.852 38.154 -99.200 -91.000 TRP6 128 1.020 31.136 -41.742 37.100 -99.200 -91.000 HIS 136 0.900 25.168 -41.833 46.672 -99.200 -91.000 PHE 156 1.000 55.146 -42.458 41.096 -99.200 -91.000 TYR 158 0.840 53.537 -47.315 43.329 -99.200 -91.000 PHE 160 1.000 49.737 -43.372 43.805 -99.200 -91.000 PHE 163 1.000 38.538 -45.469 39.950 -99.200 -91.000 TYR 164 0.840 41.670 -53.095 41.331 -99.200 -91.000 HIS 169 0.900 50.174 -46.921 47.747 -99.200 -91.000 PHE 171 1.000 52.920 -40.610 47.388 -99.200 -91.000 TYR 191 0.840 47.887 -26.446 67.206 -99.200 -91.000 PHE 198 1.000 54.250 -31.192 57.376 -99.200 -91.000 HIS 229 0.900 59.332 -38.301 28.811 -99.200 -91.000 TYR 249 0.840 62.114 -32.333 47.578 -99.200 -91.000 PHE 254 1.000 55.759 -34.081 37.458 -99.200 -91.000 HIS 259 0.900 45.672 -34.012 45.079 -99.200 -91.000 PHE 268 1.000 33.641 -26.268 41.251 -99.200 -91.000 TYR 271 0.840 26.661 -27.158 40.390 -99.200 -91.000 PHE 272 1.000 28.892 -24.317 36.748 -99.200 -91.000 HIS 278 0.900 17.068 -27.445 27.120 -99.200 -91.000 TYR 298 0.840 46.619 -36.727 20.664 -99.200 -91.000 TYR 306 0.840 28.738 -27.458 23.761 -99.200 -91.000 TRP 318 1.040 32.174 -21.700 40.825 -99.200 -91.000 TRP6 318 1.020 32.571 -19.989 42.382 -99.200 -91.000 PHE 324 1.000 47.993 -15.741 38.768 -99.200 -91.000 TYR 327 0.840 59.034 -11.052 43.691 -99.200 -91.000 TYR 338 0.840 45.173 2.186 42.472 -99.200 -91.000 HIS 354 0.900 38.599 -16.919 34.926 -99.200 -91.000 TRP 360 1.040 34.754 -12.779 30.885 -99.200 -91.000 TRP6 360 1.020 35.332 -14.603 29.534 -99.200 -91.000 PHE 367 1.000 28.458 -24.574 32.108 -99.200 -91.000 PHE 372 1.000 35.714 -20.038 27.620 -99.200 -91.000 HIS 381 0.900 48.048 -11.361 29.726 -99.200 -91.000 PHE 383 1.000 39.559 -19.455 30.426 -99.200 -91.000 TRP 386 1.040 44.895 -23.293 31.778 -99.200 -91.000 TRP6 386 1.020 44.484 -25.420 32.680 -99.200 -91.000 PHE 398 1.000 48.951 -35.825 32.844 -99.200 -91.000 HIS 401 0.900 44.503 -36.216 25.469 -99.200 -91.000 HIS 413 0.900 30.882 -45.873 27.456 -99.200 -91.000 PHE 414 1.000 28.305 -44.617 32.979 -99.200 -91.000 PHE 416 1.000 26.706 -38.829 34.191 -99.200 -91.000 HIS 419 0.900 21.059 -39.036 43.902 -99.200 -91.000 TYR 422 0.840 26.152 -30.375 45.380 -99.200 -91.000 PHE 437 1.000 27.746 -32.897 41.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0wB1 LYS 3 HA -0.18 0.19 0.27 -0.75 4.32 3.85 1p0wB1 LYS 3 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.83 1p0wB1 LYS 3 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 1p0wB1 LYS 3 HG2 -0.08 -0.02 0.07 -0.04 1.46 1.40 1p0wB1 LYS 3 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.37 1p0wB1 LYS 3 HD2 -0.05 -0.06 0.05 -0.04 1.69 1.59 1p0wB1 LYS 3 HD3 -0.13 0.25 0.18 -0.04 1.68 1.95 1p0wB1 LYS 3 HE2 -0.04 -0.07 0.04 -0.04 2.99 2.88 1p0wB1 LYS 3 HE3 -0.06 -0.01 0.05 -0.04 2.99 2.93 1p0wB1 GLU 4 H 0.04 0.05 0.09 -0.55 8.60 8.24 1p0wB1 GLU 4 HA 0.09 0.03 0.54 -0.75 4.29 4.19 1p0wB1 MET 5 H 0.12 0.05 0.14 -0.55 8.47 8.23 1p0wB1 MET 5 HA 0.14 0.19 0.51 -0.75 4.52 4.60 1p0wB1 MET 5 HB2 0.02 0.00 0.04 -0.04 2.15 2.18 1p0wB1 MET 5 HB3 0.01 -0.07 0.09 -0.04 2.03 2.02 1p0wB1 MET 5 HG2 -0.08 0.21 -0.13 -0.04 2.63 2.58 1p0wB1 MET 5 HG3 -0.50 -0.01 -0.10 -0.04 2.56 1.91 1p0wB1 MET 5 HE3 -0.16 0.00 -0.10 -0.04 2.10 1.80 1p0wB1 PRO 6 HA 0.05 -0.00 0.47 -0.51 4.44 4.44 1p0wB1 PRO 6 HB2 0.10 0.13 0.18 -0.04 2.28 2.65 1p0wB1 PRO 6 HB3 0.05 -0.01 0.18 -0.04 2.02 2.20 1p0wB1 PRO 6 HG2 0.08 0.04 0.17 -0.04 2.03 2.29 1p0wB1 PRO 6 HG3 0.09 0.01 0.14 -0.04 2.03 2.23 1p0wB1 PRO 6 HD2 -0.05 0.12 0.20 -0.04 3.68 3.90 1p0wB1 PRO 6 HD3 0.15 0.24 0.28 -0.04 3.65 4.28 1p0wB1 GLN 7 H 0.03 0.25 0.21 -0.55 8.47 8.41 1p0wB1 GLN 7 HA 0.13 0.19 0.66 -0.75 4.36 4.59 1p0wB1 GLN 7 HB2 0.05 0.04 -0.08 -0.04 2.15 2.11 1p0wB1 GLN 7 HB3 0.01 -0.08 0.02 -0.04 2.02 1.93 1p0wB1 GLN 7 HG2 -0.04 0.27 -0.15 -0.04 2.40 2.45 1p0wB1 GLN 7 HG3 0.04 0.22 0.10 -0.04 2.39 2.70 1p0wB1 GLN 7 HE21 -0.05 -0.06 -0.07 -0.04 6.97 6.75 1p0wB1 GLN 7 HE22 -0.10 -0.07 -0.05 -0.04 7.69 7.44 1p0wB1 PRO 8 HA -0.07 0.04 0.51 -0.51 4.44 4.42 1p0wB1 PRO 8 HB2 -0.03 0.11 -0.06 -0.04 2.28 2.26 1p0wB1 PRO 8 HB3 -0.06 -0.01 0.12 -0.04 2.02 2.03 1p0wB1 PRO 8 HG2 0.11 0.00 0.07 -0.04 2.03 2.17 1p0wB1 PRO 8 HG3 -0.21 0.02 0.04 -0.04 2.03 1.83 1p0wB1 PRO 8 HD2 0.05 0.10 0.27 -0.04 3.68 4.06 1p0wB1 PRO 8 HD3 0.14 0.18 0.20 -0.04 3.65 4.13 1p0wB1 LYS 9 H -0.08 0.05 0.14 -0.55 8.42 7.98 1p0wB1 LYS 9 HA -0.21 0.01 0.36 -0.75 4.32 3.73 1p0wB1 LYS 9 HB2 -0.16 -0.01 0.14 -0.04 1.87 1.80 1p0wB1 LYS 9 HB3 -0.19 -0.02 0.10 -0.04 1.79 1.64 1p0wB1 LYS 9 HG2 -0.54 -0.05 -0.04 -0.04 1.46 0.78 1p0wB1 LYS 9 HG3 -1.37 0.10 -0.34 -0.04 1.46 -0.19 1p0wB1 LYS 9 HD2 -0.30 -0.06 0.14 -0.04 1.69 1.43 1p0wB1 LYS 9 HD3 -0.20 -0.04 0.05 -0.04 1.68 1.45 1p0wB1 LYS 9 HE2 -0.27 -0.07 0.02 -0.04 2.99 2.63 1p0wB1 LYS 9 HE3 -0.43 0.31 0.11 -0.04 2.99 2.94 1p0wB1 THR 10 H -0.28 0.08 0.17 -0.55 8.28 7.70 1p0wB1 THR 10 HA -0.18 0.29 0.68 -0.75 4.39 4.43 1p0wB1 THR 10 HB -0.09 -0.02 0.01 -0.04 4.32 4.18 1p0wB1 THR 10 HG23 -0.11 0.02 -0.09 -0.04 1.22 1.00 1p0wB1 PHE 11 H 0.09 0.58 0.04 -0.55 8.34 8.50 1p0wB1 PHE 11 HA -0.02 0.12 0.82 -0.75 4.62 4.79 1p0wB1 PHE 11 HB2 -0.02 0.05 0.09 -0.04 3.15 3.22 1p0wB1 PHE 11 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.01 1p0wB1 PHE 11 HD2 -0.03 0.08 -0.07 -0.04 7.28 7.22 1p0wB1 PHE 11 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 1p0wB1 PHE 11 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 1p0wB1 GLY 12 H -0.00 0.21 -0.08 -0.55 8.43 8.01 1p0wB1 GLY 12 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1p0wB1 GLY 12 HA3 0.03 0.00 0.39 -0.51 4.01 3.93 1p0wB1 GLU 13 H 0.02 0.12 0.21 -0.55 8.60 8.41 1p0wB1 GLU 13 HA 0.01 0.09 0.25 -0.75 4.29 3.89 1p0wB1 GLU 13 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 1p0wB1 GLU 13 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 1p0wB1 GLU 13 HG2 0.02 0.04 -0.17 -0.04 2.34 2.20 1p0wB1 GLU 13 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1p0wB1 LEU 14 H 0.06 0.46 -0.26 -0.55 8.37 8.08 1p0wB1 LEU 14 HA 0.03 0.08 0.60 -0.75 4.35 4.31 1p0wB1 LEU 14 HB2 0.09 0.13 -0.00 -0.04 1.64 1.82 1p0wB1 LEU 14 HB3 0.04 -0.07 0.09 -0.04 1.64 1.65 1p0wB1 LEU 14 HG 0.04 -0.04 0.03 -0.04 1.64 1.63 1p0wB1 LEU 14 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1p0wB1 LEU 14 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1p0wB1 LYS 15 H 0.03 0.43 -0.34 -0.55 8.42 7.99 1p0wB1 LYS 15 HA -0.03 0.01 0.25 -0.75 4.32 3.80 1p0wB1 LYS 15 HB2 -0.04 0.06 -0.41 -0.04 1.87 1.44 1p0wB1 LYS 15 HB3 -0.09 -0.04 -0.06 -0.04 1.79 1.57 1p0wB1 LYS 15 HG2 -0.00 0.09 -0.42 -0.04 1.46 1.09 1p0wB1 LYS 15 HG3 -0.02 0.08 -0.35 -0.04 1.46 1.12 1p0wB1 LYS 15 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.51 1p0wB1 LYS 15 HD3 -0.01 0.19 -0.07 -0.04 1.68 1.74 1p0wB1 LYS 15 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 1p0wB1 LYS 15 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 1p0wB1 ASN 16 H -0.23 0.58 0.32 -0.55 8.53 8.66 1p0wB1 ASN 16 HA -0.02 0.25 0.79 -0.75 4.76 5.02 1p0wB1 ASN 16 HB2 -1.52 0.08 0.17 -0.04 2.88 1.57 1p0wB1 ASN 16 HB3 -0.70 -0.05 0.14 -0.04 2.79 2.13 1p0wB1 ASN 16 HD21 -0.15 0.27 -0.36 -0.04 7.03 6.76 1p0wB1 ASN 16 HD22 -0.13 0.35 -0.20 -0.04 7.74 7.72 1p0wB1 LEU 17 H -0.01 0.42 0.02 -0.55 8.37 8.25 1p0wB1 LEU 17 HA 0.21 -0.02 0.31 -0.75 4.35 4.10 1p0wB1 LEU 17 HB2 0.07 -0.06 0.26 -0.04 1.64 1.87 1p0wB1 LEU 17 HB3 0.05 0.10 0.19 -0.04 1.64 1.94 1p0wB1 LEU 17 HG 0.06 -0.01 -0.16 -0.04 1.64 1.48 1p0wB1 LEU 17 HD13 0.12 -0.01 0.06 -0.04 0.93 1.05 1p0wB1 LEU 17 HD23 0.04 -0.02 0.05 -0.04 0.89 0.92 1p0wB1 PRO 18 HA -0.04 0.02 0.28 -0.51 4.44 4.19 1p0wB1 PRO 18 HB2 -0.41 0.07 -0.10 -0.04 2.28 1.81 1p0wB1 PRO 18 HB3 -0.30 -0.01 0.05 -0.04 2.02 1.71 1p0wB1 PRO 18 HG2 -0.13 0.02 -0.03 -0.04 2.03 1.85 1p0wB1 PRO 18 HG3 -0.07 -0.02 0.01 -0.04 2.03 1.91 1p0wB1 PRO 18 HD2 0.15 0.23 -0.39 -0.04 3.68 3.63 1p0wB1 PRO 18 HD3 0.06 0.14 -0.09 -0.04 3.65 3.72 1p0wB1 LEU 19 H 0.11 0.57 -0.39 -0.55 8.37 8.11 1p0wB1 LEU 19 HA 0.04 0.07 0.69 -0.75 4.35 4.39 1p0wB1 LEU 19 HB2 0.25 0.16 0.02 -0.04 1.64 2.02 1p0wB1 LEU 19 HB3 0.13 -0.07 0.10 -0.04 1.64 1.75 1p0wB1 LEU 19 HG 0.27 0.02 -0.03 -0.04 1.64 1.86 1p0wB1 LEU 19 HD13 0.13 -0.01 0.02 -0.04 0.93 1.03 1p0wB1 LEU 19 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1p0wB1 LEU 20 H 0.14 0.63 -0.24 -0.55 8.37 8.36 1p0wB1 LEU 20 HA 0.03 0.16 0.79 -0.75 4.35 4.58 1p0wB1 LEU 20 HB2 0.21 0.06 0.09 -0.04 1.64 1.96 1p0wB1 LEU 20 HB3 0.03 -0.05 0.29 -0.04 1.64 1.88 1p0wB1 LEU 20 HG -0.21 0.04 -0.11 -0.04 1.64 1.33 1p0wB1 LEU 20 HD13 -0.24 -0.02 -0.04 -0.04 0.93 0.59 1p0wB1 LEU 20 HD23 -0.11 0.01 0.03 -0.04 0.89 0.78 1p0wB1 ASN 21 H 0.01 0.24 -0.32 -0.55 8.53 7.92 1p0wB1 ASN 21 HA 0.01 0.15 0.73 -0.75 4.76 4.89 1p0wB1 ASN 21 HB2 -0.01 0.04 0.05 -0.04 2.88 2.93 1p0wB1 ASN 21 HB3 -0.01 0.01 0.19 -0.04 2.79 2.93 1p0wB1 ASN 21 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 1p0wB1 ASN 21 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 1p0wB1 THR 22 H 0.00 0.52 -0.06 -0.55 8.28 8.19 1p0wB1 THR 22 HA -0.01 0.14 0.70 -0.75 4.39 4.46 1p0wB1 THR 22 HB -0.01 0.15 -0.44 -0.04 4.32 3.98 1p0wB1 THR 22 HG23 -0.02 0.02 -0.46 -0.04 1.22 0.72 1p0wB1 ASP 23 H -0.02 0.18 0.12 -0.55 8.40 8.13 1p0wB1 ASP 23 HA -0.01 0.27 0.88 -0.75 4.63 5.02 1p0wB1 ASP 23 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.76 1p0wB1 ASP 23 HB3 -0.01 0.05 0.25 -0.04 2.70 2.94 1p0wB1 LYS 24 H -0.02 0.04 -0.32 -0.55 8.42 7.57 1p0wB1 LYS 24 HA -0.02 0.20 0.79 -0.75 4.32 4.53 1p0wB1 LYS 24 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1p0wB1 LYS 24 HB3 -0.04 -0.04 0.16 -0.04 1.79 1.83 1p0wB1 LYS 24 HG2 -0.05 0.16 0.05 -0.04 1.46 1.58 1p0wB1 LYS 24 HG3 -0.04 -0.12 -0.31 -0.04 1.46 0.95 1p0wB1 LYS 24 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1p0wB1 LYS 24 HD3 -0.08 0.02 0.04 -0.04 1.68 1.61 1p0wB1 LYS 24 HE2 -0.07 0.14 -0.17 -0.04 2.99 2.85 1p0wB1 LYS 24 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.78 1p0wB1 PRO 25 HA -0.06 0.08 0.36 -0.51 4.44 4.31 1p0wB1 PRO 25 HB2 -0.08 0.04 -0.04 -0.04 2.28 2.15 1p0wB1 PRO 25 HB3 -0.05 0.12 0.02 -0.04 2.02 2.07 1p0wB1 PRO 25 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.98 1p0wB1 PRO 25 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.06 1p0wB1 PRO 25 HD2 -0.01 0.24 -0.07 -0.04 3.68 3.79 1p0wB1 PRO 25 HD3 -0.01 0.16 -0.40 -0.04 3.65 3.36 1p0wB1 VAL 26 H -0.01 0.18 -0.19 -0.55 8.24 7.67 1p0wB1 VAL 26 HA -0.04 0.09 0.28 -0.75 4.13 3.70 1p0wB1 VAL 26 HB 0.04 -0.01 0.00 -0.04 2.12 2.11 1p0wB1 VAL 26 HG13 0.08 0.03 -0.21 -0.04 0.97 0.83 1p0wB1 VAL 26 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1p0wB1 GLN 27 H 0.02 0.10 -0.21 -0.55 8.47 7.83 1p0wB1 GLN 27 HA 0.12 0.10 0.49 -0.75 4.36 4.32 1p0wB1 GLN 27 HB2 -0.00 0.06 0.07 -0.04 2.15 2.23 1p0wB1 GLN 27 HB3 0.04 0.02 -0.01 -0.04 2.02 2.03 1p0wB1 GLN 27 HG2 0.12 0.06 0.01 -0.04 2.40 2.55 1p0wB1 GLN 27 HG3 0.05 -0.07 -0.01 -0.04 2.39 2.31 1p0wB1 GLN 27 HE21 -0.15 0.28 0.12 -0.04 6.97 7.18 1p0wB1 GLN 27 HE22 -0.08 -0.11 0.01 -0.04 7.69 7.47 1p0wB1 ALA 28 H -0.02 0.35 -0.27 -0.55 8.40 7.91 1p0wB1 ALA 28 HA -0.01 0.05 0.52 -0.75 4.34 4.14 1p0wB1 ALA 28 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1p0wB1 LEU 29 H -0.08 0.67 -0.04 -0.55 8.37 8.36 1p0wB1 LEU 29 HA -0.09 0.01 0.42 -0.75 4.35 3.93 1p0wB1 LEU 29 HB2 -0.17 0.09 0.11 -0.04 1.64 1.64 1p0wB1 LEU 29 HB3 -0.25 -0.06 -0.05 -0.04 1.64 1.24 1p0wB1 LEU 29 HG -0.30 0.11 0.04 -0.04 1.64 1.45 1p0wB1 LEU 29 HD13 -0.49 -0.04 -0.19 -0.04 0.93 0.17 1p0wB1 LEU 29 HD23 -0.71 -0.01 -0.07 -0.04 0.89 0.06 1p0wB1 MET 30 H -0.00 0.53 -0.22 -0.55 8.47 8.24 1p0wB1 MET 30 HA 0.03 0.01 0.48 -0.75 4.52 4.28 1p0wB1 MET 30 HB2 0.06 0.17 0.12 -0.04 2.15 2.45 1p0wB1 MET 30 HB3 0.03 -0.00 -0.05 -0.04 2.03 1.96 1p0wB1 MET 30 HG2 -0.00 -0.06 -0.06 -0.04 2.63 2.47 1p0wB1 MET 30 HG3 0.03 0.10 0.00 -0.04 2.56 2.65 1p0wB1 MET 30 HE3 -0.14 0.03 -0.14 -0.04 2.10 1.81 1p0wB1 LYS 31 H -0.00 0.37 -0.29 -0.55 8.42 7.94 1p0wB1 LYS 31 HA -0.00 0.04 0.56 -0.75 4.32 4.16 1p0wB1 LYS 31 HB2 -0.02 0.17 0.15 -0.04 1.87 2.12 1p0wB1 LYS 31 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 1p0wB1 LYS 31 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1p0wB1 LYS 31 HG3 0.02 0.13 0.09 -0.04 1.46 1.66 1p0wB1 LYS 31 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 1p0wB1 LYS 31 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 1p0wB1 LYS 31 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1p0wB1 LYS 31 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1p0wB1 ILE 32 H -0.08 0.42 -0.10 -0.55 8.25 7.95 1p0wB1 ILE 32 HA -0.17 0.02 0.52 -0.75 4.18 3.80 1p0wB1 ILE 32 HB -0.37 0.09 0.13 -0.04 1.89 1.70 1p0wB1 ILE 32 HG12 -0.12 -0.05 0.03 -0.04 1.49 1.31 1p0wB1 ILE 32 HG13 -0.10 0.15 0.07 -0.04 1.21 1.29 1p0wB1 ILE 32 HG23 -0.87 -0.01 -0.09 -0.04 0.93 -0.09 1p0wB1 ILE 32 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1p0wB1 ALA 33 H 0.01 0.57 -0.17 -0.55 8.40 8.27 1p0wB1 ALA 33 HA 0.16 0.06 0.32 -0.75 4.34 4.13 1p0wB1 ALA 33 HB3 0.16 0.02 0.01 -0.04 1.41 1.56 1p0wB1 ASP 34 H -0.00 0.46 -0.26 -0.55 8.40 8.06 1p0wB1 ASP 34 HA 0.02 -0.01 0.40 -0.75 4.63 4.28 1p0wB1 ASP 34 HB2 -0.00 0.14 0.15 -0.04 2.71 2.96 1p0wB1 ASP 34 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 1p0wB1 GLU 35 H -0.05 0.34 -0.32 -0.55 8.60 8.03 1p0wB1 GLU 35 HA -0.01 0.04 0.64 -0.75 4.29 4.20 1p0wB1 GLU 35 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 1p0wB1 GLU 35 HB3 -0.09 0.11 0.18 -0.04 1.99 2.16 1p0wB1 GLU 35 HG2 -0.04 0.02 -0.24 -0.04 2.34 2.04 1p0wB1 GLU 35 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1p0wB1 LEU 36 H -0.07 0.66 0.07 -0.55 8.37 8.48 1p0wB1 LEU 36 HA -0.00 0.13 0.77 -0.75 4.35 4.49 1p0wB1 LEU 36 HB2 -0.11 0.07 -0.10 -0.04 1.64 1.46 1p0wB1 LEU 36 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 1p0wB1 LEU 36 HG -0.18 0.04 -0.04 -0.04 1.64 1.42 1p0wB1 LEU 36 HD13 -0.21 -0.04 -0.22 -0.04 0.93 0.42 1p0wB1 LEU 36 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 1p0wB1 GLY 37 H 0.04 0.66 -0.05 -0.55 8.43 8.53 1p0wB1 GLY 37 HA2 0.06 0.03 0.26 -0.51 4.01 3.84 1p0wB1 GLY 37 HA3 0.07 0.10 0.70 -0.51 4.01 4.36 1p0wB1 GLU 38 H 0.06 0.15 0.17 -0.55 8.60 8.44 1p0wB1 GLU 38 HA 0.05 0.02 0.17 -0.75 4.29 3.78 1p0wB1 GLU 38 HB2 0.02 -0.25 0.17 -0.04 2.09 2.00 1p0wB1 GLU 38 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 1p0wB1 GLU 38 HG2 0.06 0.08 0.11 -0.04 2.34 2.56 1p0wB1 GLU 38 HG3 0.03 0.08 -0.17 -0.04 2.34 2.25 1p0wB1 ILE 39 H 0.06 0.25 -0.34 -0.55 8.25 7.66 1p0wB1 ILE 39 HA -0.10 0.40 0.82 -0.75 4.18 4.55 1p0wB1 ILE 39 HB -0.14 -0.08 -0.16 -0.04 1.89 1.47 1p0wB1 ILE 39 HG12 -0.31 0.02 -0.32 -0.04 1.49 0.83 1p0wB1 ILE 39 HG13 -0.23 0.08 -0.10 -0.04 1.21 0.92 1p0wB1 ILE 39 HG23 -0.29 -0.01 -0.05 -0.04 0.93 0.54 1p0wB1 ILE 39 HD13 -0.38 -0.02 -0.14 -0.04 0.88 0.30 1p0wB1 PHE 40 H -0.30 0.45 0.24 -0.55 8.34 8.17 1p0wB1 PHE 40 HA -0.04 0.29 0.55 -0.75 4.62 4.68 1p0wB1 PHE 40 HB2 0.05 0.08 -0.14 -0.04 3.15 3.10 1p0wB1 PHE 40 HB3 0.02 0.05 -0.25 -0.04 3.06 2.85 1p0wB1 PHE 40 HD2 0.12 0.17 -0.41 -0.04 7.28 7.11 1p0wB1 PHE 40 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.19 1p0wB1 PHE 40 HZ -0.32 -0.02 -0.04 -0.04 7.32 6.89 1p0wB1 LYS 41 H 0.15 0.76 0.29 -0.55 8.42 9.06 1p0wB1 LYS 41 HA 0.05 0.14 0.91 -0.75 4.32 4.66 1p0wB1 LYS 41 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1p0wB1 LYS 41 HB3 0.07 0.06 0.12 -0.04 1.79 2.00 1p0wB1 LYS 41 HG2 0.06 -0.04 -0.22 -0.04 1.46 1.23 1p0wB1 LYS 41 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1p0wB1 LYS 41 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1p0wB1 LYS 41 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 1p0wB1 LYS 41 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 1p0wB1 LYS 41 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1p0wB1 PHE 42 H 0.23 0.66 0.36 -0.55 8.34 9.03 1p0wB1 PHE 42 HA 0.19 0.13 0.86 -0.75 4.62 5.05 1p0wB1 PHE 42 HB2 0.50 0.06 -0.22 -0.04 3.15 3.45 1p0wB1 PHE 42 HB3 0.39 -0.08 0.02 -0.04 3.06 3.34 1p0wB1 PHE 42 HD2 0.18 -0.03 -0.23 -0.04 7.28 7.16 1p0wB1 PHE 42 HE2 0.06 -0.01 -0.20 -0.04 7.38 7.19 1p0wB1 PHE 42 HZ 0.05 0.04 -0.27 -0.04 7.32 7.10 1p0wB1 GLU 43 H -0.38 0.19 0.19 -0.55 8.60 8.05 1p0wB1 GLU 43 HA 0.05 0.33 1.30 -0.75 4.29 5.22 1p0wB1 GLU 43 HB2 -0.10 -0.15 0.05 -0.04 2.09 1.85 1p0wB1 GLU 43 HB3 -0.02 0.20 0.07 -0.04 1.99 2.19 1p0wB1 GLU 43 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 1p0wB1 GLU 43 HG3 -0.02 -0.06 -0.16 -0.04 2.34 2.06 1p0wB1 ALA 44 H 0.06 0.66 0.29 -0.55 8.40 8.86 1p0wB1 ALA 44 HA 0.01 0.15 0.68 -0.75 4.34 4.42 1p0wB1 ALA 44 HB3 0.15 -0.01 0.04 -0.04 1.41 1.55 1p0wB1 PRO 45 HA 0.02 0.10 0.40 -0.51 4.44 4.44 1p0wB1 PRO 45 HB2 0.03 -0.05 0.15 -0.04 2.28 2.36 1p0wB1 PRO 45 HB3 0.02 0.05 0.14 -0.04 2.02 2.18 1p0wB1 PRO 45 HG2 0.03 -0.00 0.14 -0.04 2.03 2.15 1p0wB1 PRO 45 HG3 0.02 0.30 0.22 -0.04 2.03 2.53 1p0wB1 PRO 45 HD2 0.05 0.06 0.24 -0.04 3.68 3.99 1p0wB1 PRO 45 HD3 0.03 0.25 0.20 -0.04 3.65 4.09 1p0wB1 GLY 46 H 0.04 0.04 -0.12 -0.55 8.43 7.85 1p0wB1 GLY 46 HA2 0.02 0.07 0.42 -0.51 4.01 4.02 1p0wB1 GLY 46 HA3 0.03 -0.03 0.27 -0.51 4.01 3.76 1p0wB1 ARG 47 H 0.05 -0.01 -0.12 -0.55 8.46 7.83 1p0wB1 VAL 48 H 0.03 0.27 0.22 -0.55 8.24 8.20 1p0wB1 VAL 48 HA 0.06 0.25 1.06 -0.75 4.13 4.75 1p0wB1 VAL 48 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 1p0wB1 VAL 48 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 1p0wB1 VAL 48 HG23 0.01 0.00 -0.14 -0.04 0.95 0.79 1p0wB1 THR 49 H 0.10 0.63 0.37 -0.55 8.28 8.83 1p0wB1 THR 49 HA -0.08 0.23 0.81 -0.75 4.39 4.60 1p0wB1 THR 49 HB -0.28 -0.01 -0.15 -0.04 4.32 3.85 1p0wB1 THR 49 HG23 -0.31 -0.07 -0.05 -0.04 1.22 0.76 1p0wB1 ARG 50 H -0.29 0.26 0.18 -0.55 8.46 8.06 1p0wB1 ARG 50 HA -0.16 0.29 1.04 -0.75 4.34 4.76 1p0wB1 ARG 50 HB2 -0.19 0.02 0.22 -0.04 1.90 1.91 1p0wB1 ARG 50 HB3 -0.19 0.02 -0.06 -0.04 1.80 1.53 1p0wB1 ARG 50 HG2 -0.07 0.03 -0.12 -0.04 1.67 1.46 1p0wB1 ARG 50 HG3 -0.07 -0.12 -0.51 -0.04 1.67 0.93 1p0wB1 ARG 50 HD2 -0.07 0.04 -0.10 -0.04 3.22 3.05 1p0wB1 ARG 50 HD3 -0.07 0.01 -0.11 -0.04 3.22 3.01 1p0wB1 TYR 51 H -0.41 0.70 0.30 -0.55 8.29 8.34 1p0wB1 TYR 51 HA -0.33 0.16 0.88 -0.75 4.56 4.51 1p0wB1 TYR 51 HB2 -1.65 0.04 0.11 -0.04 3.06 1.52 1p0wB1 TYR 51 HB3 -0.51 0.03 -0.08 -0.04 2.98 2.38 1p0wB1 TYR 51 HD2 -0.32 0.08 -0.12 -0.04 7.15 6.75 1p0wB1 TYR 51 HE2 -0.12 -0.01 -0.15 -0.04 6.85 6.53 1p0wB1 LEU 52 H -0.22 0.65 0.44 -0.55 8.37 8.69 1p0wB1 LEU 52 HA -0.14 0.31 1.02 -0.75 4.35 4.79 1p0wB1 LEU 52 HB2 -0.22 0.03 0.10 -0.04 1.64 1.50 1p0wB1 LEU 52 HB3 -0.14 -0.08 -0.07 -0.04 1.64 1.30 1p0wB1 LEU 52 HG -0.16 0.00 -0.06 -0.04 1.64 1.38 1p0wB1 LEU 52 HD13 -0.25 0.00 -0.30 -0.04 0.93 0.33 1p0wB1 LEU 52 HD23 -0.25 -0.01 -0.21 -0.04 0.89 0.37 1p0wB1 SER 53 H -0.04 0.48 0.40 -0.55 8.46 8.75 1p0wB1 SER 53 HA -0.03 0.18 0.97 -0.75 4.49 4.85 1p0wB1 SER 53 HB2 0.04 0.02 -0.09 -0.04 3.95 3.88 1p0wB1 SER 53 HB3 0.03 0.00 -0.22 -0.04 3.93 3.71 1p0wB1 SER 54 H -0.00 0.07 0.25 -0.55 8.46 8.23 1p0wB1 SER 54 HA 0.05 0.29 0.96 -0.75 4.49 5.05 1p0wB1 SER 54 HB2 0.04 -0.03 0.16 -0.04 3.95 4.07 1p0wB1 SER 54 HB3 0.04 0.09 0.14 -0.04 3.93 4.15 1p0wB1 GLN 55 H 0.07 0.22 0.19 -0.55 8.47 8.41 1p0wB1 GLN 55 HA 0.08 0.17 0.47 -0.75 4.36 4.32 1p0wB1 GLN 55 HB2 0.10 0.14 0.14 -0.04 2.15 2.50 1p0wB1 GLN 55 HB3 0.04 -0.09 0.10 -0.04 2.02 2.04 1p0wB1 GLN 55 HG2 0.11 0.08 -0.21 -0.04 2.40 2.33 1p0wB1 GLN 55 HG3 0.04 0.04 -0.13 -0.04 2.39 2.30 1p0wB1 GLN 55 HE21 0.02 -0.10 -0.09 -0.04 6.97 6.75 1p0wB1 GLN 55 HE22 0.04 0.46 -0.16 -0.04 7.69 7.99 1p0wB1 ARG 56 H 0.04 0.06 -0.16 -0.55 8.46 7.84 1p0wB1 ARG 56 HA 0.03 0.14 0.30 -0.75 4.34 4.06 1p0wB1 ARG 56 HB2 0.03 0.05 0.05 -0.04 1.90 1.99 1p0wB1 ARG 56 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1p0wB1 ARG 56 HG2 0.03 -0.13 0.04 -0.04 1.67 1.57 1p0wB1 ARG 56 HG3 0.04 0.04 -0.15 -0.04 1.67 1.55 1p0wB1 ARG 56 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1p0wB1 ARG 56 HD3 0.03 0.00 0.02 -0.04 3.22 3.22 1p0wB1 LEU 57 H 0.01 0.07 -0.22 -0.55 8.37 7.68 1p0wB1 LEU 57 HA 0.00 0.11 0.57 -0.75 4.35 4.28 1p0wB1 LEU 57 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 1p0wB1 LEU 57 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 1p0wB1 LEU 57 HG 0.04 -0.08 -0.04 -0.04 1.64 1.52 1p0wB1 LEU 57 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1p0wB1 LEU 57 HD23 0.08 0.02 -0.11 -0.04 0.89 0.85 1p0wB1 ILE 58 H -0.01 0.54 -0.15 -0.55 8.25 8.07 1p0wB1 ILE 58 HA -0.12 -0.02 0.28 -0.75 4.18 3.58 1p0wB1 ILE 58 HB 0.02 0.12 0.03 -0.04 1.89 2.01 1p0wB1 ILE 58 HG12 -0.15 -0.04 -0.13 -0.04 1.49 1.13 1p0wB1 ILE 58 HG13 -0.08 -0.13 -0.15 -0.04 1.21 0.81 1p0wB1 ILE 58 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1p0wB1 ILE 58 HD13 -0.06 0.05 -0.36 -0.04 0.88 0.47 1p0wB1 LYS 59 H 0.01 0.58 -0.28 -0.55 8.42 8.18 1p0wB1 LYS 59 HA -0.20 0.01 0.33 -0.75 4.32 3.71 1p0wB1 LYS 59 HB2 0.16 0.06 0.00 -0.04 1.87 2.05 1p0wB1 LYS 59 HB3 0.05 0.19 0.09 -0.04 1.79 2.08 1p0wB1 GLU 60 H -0.01 0.27 -0.31 -0.55 8.60 8.00 1p0wB1 GLU 60 HA 0.04 0.03 0.44 -0.75 4.29 4.05 1p0wB1 GLU 60 HB2 0.00 0.18 0.18 -0.04 2.09 2.40 1p0wB1 GLU 60 HB3 0.09 -0.05 -0.02 -0.04 1.99 1.97 1p0wB1 GLU 60 HG2 0.05 -0.00 0.04 -0.04 2.34 2.39 1p0wB1 GLU 60 HG3 0.04 0.12 0.07 -0.04 2.34 2.53 1p0wB1 ALA 61 H -0.14 0.45 -0.10 -0.55 8.40 8.07 1p0wB1 ALA 61 HA -0.74 0.01 0.37 -0.75 4.34 3.23 1p0wB1 ALA 61 HB3 -0.33 0.00 -0.05 -0.04 1.41 0.99 1p0wB1 CYS 62 H -0.12 0.46 -0.50 -0.55 8.50 7.79 1p0wB1 CYS 62 HA 0.01 0.05 0.40 -0.75 4.58 4.28 1p0wB1 CYS 62 HB2 -0.48 0.19 0.07 -0.04 2.97 2.70 1p0wB1 CYS 62 HB3 -0.29 -0.15 0.08 -0.04 2.97 2.56 1p0wB1 ASP 63 H 0.09 0.44 -0.56 -0.55 8.40 7.82 1p0wB1 ASP 63 HA 0.04 0.01 0.58 -0.75 4.63 4.50 1p0wB1 ASP 63 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 1p0wB1 ASP 63 HB3 0.13 0.12 0.21 -0.04 2.70 3.13 1p0wB1 GLU 64 H 0.03 0.18 0.23 -0.55 8.60 8.50 1p0wB1 GLU 64 HA 0.00 0.42 0.35 -0.75 4.29 4.31 1p0wB1 GLU 64 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1p0wB1 GLU 64 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1p0wB1 GLU 64 HG2 0.00 0.06 0.04 -0.04 2.34 2.41 1p0wB1 GLU 64 HG3 0.03 0.19 0.11 -0.04 2.34 2.64 1p0wB1 SER 65 H -0.01 0.04 -0.26 -0.55 8.46 7.68 1p0wB1 SER 65 HA -0.05 0.13 0.60 -0.75 4.49 4.42 1p0wB1 SER 65 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 1p0wB1 SER 65 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1p0wB1 ARG 66 H -0.10 0.29 -0.20 -0.55 8.46 7.90 1p0wB1 ARG 66 HA -0.32 0.13 0.92 -0.75 4.34 4.31 1p0wB1 ARG 66 HB2 -0.22 0.18 0.10 -0.04 1.90 1.92 1p0wB1 ARG 66 HB3 -0.83 -0.04 -0.02 -0.04 1.80 0.86 1p0wB1 ARG 66 HG2 -0.18 0.02 -0.05 -0.04 1.67 1.42 1p0wB1 ARG 66 HG3 -0.11 -0.13 -0.19 -0.04 1.67 1.20 1p0wB1 ARG 66 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1p0wB1 ARG 66 HD3 0.02 0.06 0.02 -0.04 3.22 3.27 1p0wB1 PHE 67 H -0.08 0.52 0.14 -0.55 8.34 8.37 1p0wB1 PHE 67 HA -0.23 0.16 1.04 -0.75 4.62 4.84 1p0wB1 PHE 67 HB2 -0.09 0.22 0.00 -0.04 3.15 3.24 1p0wB1 PHE 67 HB3 -0.13 -0.06 -0.04 -0.04 3.06 2.80 1p0wB1 PHE 67 HD2 -0.08 0.08 -0.22 -0.04 7.28 7.03 1p0wB1 PHE 67 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.12 1p0wB1 PHE 67 HZ -0.02 -0.07 -0.20 -0.04 7.32 6.99 1p0wB1 ASP 68 H -0.47 0.43 0.26 -0.55 8.40 8.07 1p0wB1 ASP 68 HA -0.10 0.16 0.84 -0.75 4.63 4.78 1p0wB1 ASP 68 HB2 -0.20 0.08 -0.11 -0.04 2.71 2.44 1p0wB1 ASP 68 HB3 -0.55 0.01 -0.00 -0.04 2.70 2.12 1p0wB1 LYS 69 H -0.07 0.08 0.17 -0.55 8.42 8.04 1p0wB1 LYS 69 HA 0.03 0.19 0.60 -0.75 4.32 4.40 1p0wB1 LYS 69 HB2 -0.10 0.03 0.16 -0.04 1.87 1.92 1p0wB1 LYS 69 HB3 -0.15 -0.12 0.19 -0.04 1.79 1.67 1p0wB1 LYS 69 HG2 -0.21 -0.08 -0.26 -0.04 1.46 0.86 1p0wB1 LYS 69 HG3 -0.11 0.16 -0.04 -0.04 1.46 1.43 1p0wB1 LYS 69 HD2 -0.12 -0.00 0.09 -0.04 1.69 1.62 1p0wB1 LYS 69 HD3 -0.19 -0.02 0.06 -0.04 1.68 1.49 1p0wB1 LYS 69 HE2 -0.31 0.08 -0.04 -0.04 2.99 2.68 1p0wB1 LYS 69 HE3 -0.30 -0.05 -0.01 -0.04 2.99 2.59 1p0wB1 ASN 70 H 0.07 0.66 0.25 -0.55 8.53 8.96 1p0wB1 ASN 70 HA 0.41 0.14 0.82 -0.75 4.76 5.37 1p0wB1 ASN 70 HB2 0.35 0.01 -0.38 -0.04 2.88 2.82 1p0wB1 ASN 70 HB3 0.07 -0.09 -0.36 -0.04 2.79 2.37 1p0wB1 ASN 70 HD21 0.02 0.03 -0.21 -0.04 7.03 6.82 1p0wB1 ASN 70 HD22 -0.00 -0.10 -0.25 -0.04 7.74 7.34 1p0wB1 LEU 71 H -0.94 0.15 0.02 -0.55 8.37 7.05 1p0wB1 LEU 71 HA -0.48 0.14 0.77 -0.75 4.35 4.03 1p0wB1 LEU 71 HB2 -1.06 -0.03 0.13 -0.04 1.64 0.64 1p0wB1 LEU 71 HB3 -0.58 0.02 -0.06 -0.04 1.64 0.98 1p0wB1 LEU 71 HG -2.40 -0.07 -0.15 -0.04 1.64 -1.02 1p0wB1 LEU 71 HD13 -0.92 -0.01 -0.16 -0.04 0.93 -0.20 1p0wB1 LEU 71 HD23 -0.63 0.04 -0.31 -0.04 0.89 -0.05 1p0wB1 SER 72 H -0.21 0.18 0.06 -0.55 8.46 7.94 1p0wB1 SER 72 HA -0.10 0.19 0.49 -0.75 4.49 4.31 1p0wB1 SER 72 HB2 -0.08 -0.07 0.13 -0.04 3.95 3.88 1p0wB1 SER 72 HB3 -0.09 0.13 0.08 -0.04 3.93 4.01 1p0wB1 GLN 73 H -0.11 0.20 0.12 -0.55 8.47 8.13 1p0wB1 GLN 73 HA -0.30 0.12 0.33 -0.75 4.36 3.76 1p0wB1 GLN 73 HB2 -0.14 0.05 0.11 -0.04 2.15 2.12 1p0wB1 GLN 73 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 1p0wB1 GLN 73 HG2 -0.17 0.08 -0.01 -0.04 2.40 2.26 1p0wB1 GLN 73 HG3 -0.53 0.01 -0.12 -0.04 2.39 1.71 1p0wB1 GLN 73 HE21 -0.83 0.02 -0.04 -0.04 6.97 6.08 1p0wB1 GLN 73 HE22 -2.53 -0.04 0.02 -0.04 7.69 5.11 1p0wB1 ALA 74 H -0.08 0.06 -0.20 -0.55 8.40 7.63 1p0wB1 ALA 74 HA 0.09 0.16 0.36 -0.75 4.34 4.19 1p0wB1 ALA 74 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1p0wB1 LEU 75 H -0.16 0.05 -0.21 -0.55 8.37 7.50 1p0wB1 LEU 75 HA -0.20 0.02 0.39 -0.75 4.35 3.80 1p0wB1 LEU 75 HB2 -0.31 0.00 0.07 -0.04 1.64 1.36 1p0wB1 LEU 75 HB3 -0.39 0.08 -0.01 -0.04 1.64 1.28 1p0wB1 LEU 75 HG -0.26 -0.10 0.09 -0.04 1.64 1.33 1p0wB1 LEU 75 HD13 -0.46 0.06 0.13 -0.04 0.93 0.62 1p0wB1 LEU 75 HD23 -0.61 0.00 -0.03 -0.04 0.89 0.21 1p0wB1 LYS 76 H -0.24 0.55 -0.28 -0.55 8.42 7.89 1p0wB1 LYS 76 HA -0.19 0.06 0.52 -0.75 4.32 3.95 1p0wB1 LYS 76 HB2 -0.35 0.06 0.04 -0.04 1.87 1.59 1p0wB1 LYS 76 HB3 -0.20 -0.03 -0.05 -0.04 1.79 1.46 1p0wB1 LYS 76 HG2 -0.11 -0.04 -0.02 -0.04 1.46 1.25 1p0wB1 LYS 76 HG3 -0.24 0.02 -0.12 -0.04 1.46 1.08 1p0wB1 LYS 76 HD2 -0.15 -0.01 -0.22 -0.04 1.69 1.27 1p0wB1 LYS 76 HD3 -0.12 -0.04 -0.06 -0.04 1.68 1.43 1p0wB1 LYS 76 HE2 0.16 -0.06 -0.02 -0.04 2.99 3.03 1p0wB1 LYS 76 HE3 0.06 0.09 -0.01 -0.04 2.99 3.09 1p0wB1 PHE 77 H -0.14 0.49 -0.19 -0.55 8.34 7.95 1p0wB1 PHE 77 HA -0.02 0.04 0.62 -0.75 4.62 4.51 1p0wB1 PHE 77 HB2 -0.04 0.11 0.20 -0.04 3.15 3.38 1p0wB1 PHE 77 HB3 -0.02 -0.09 0.08 -0.04 3.06 2.99 1p0wB1 PHE 77 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.17 1p0wB1 PHE 77 HE2 -0.05 -0.01 -0.15 -0.04 7.38 7.13 1p0wB1 PHE 77 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 1p0wB1 VAL 78 H -0.00 0.61 -0.03 -0.55 8.24 8.26 1p0wB1 VAL 78 HA -0.45 0.02 0.41 -0.75 4.13 3.36 1p0wB1 VAL 78 HB -0.13 0.11 0.12 -0.04 2.12 2.18 1p0wB1 VAL 78 HG13 -0.19 -0.03 -0.07 -0.04 0.97 0.64 1p0wB1 VAL 78 HG23 0.10 0.04 -0.00 -0.04 0.95 1.04 1p0wB1 ARG 79 H -0.16 0.45 -0.44 -0.55 8.46 7.76 1p0wB1 ARG 79 HA -0.23 -0.07 0.26 -0.75 4.34 3.54 1p0wB1 ARG 79 HB2 -0.19 0.12 0.16 -0.04 1.90 1.95 1p0wB1 ARG 79 HB3 -0.11 0.20 0.13 -0.04 1.80 1.98 1p0wB1 ARG 79 HG2 -0.11 -0.08 -0.11 -0.04 1.67 1.33 1p0wB1 ARG 79 HG3 -0.19 0.09 0.07 -0.04 1.67 1.60 1p0wB1 ARG 79 HD2 -0.19 0.34 0.07 -0.04 3.22 3.40 1p0wB1 ARG 79 HD3 -0.11 -0.04 0.01 -0.04 3.22 3.04 1p0wB1 ASP 80 H -0.00 0.44 -0.47 -0.55 8.40 7.82 1p0wB1 ASP 80 HA 0.06 0.00 0.41 -0.75 4.63 4.35 1p0wB1 ASP 80 HB2 0.43 0.23 0.13 -0.04 2.71 3.45 1p0wB1 ASP 80 HB3 0.32 -0.08 0.06 -0.04 2.70 2.96 1p0wB1 PHE 81 H -0.45 0.48 -0.18 -0.55 8.34 7.64 1p0wB1 PHE 81 HA 0.04 0.22 0.99 -0.75 4.62 5.11 1p0wB1 PHE 81 HB2 -0.04 -0.06 0.07 -0.04 3.15 3.08 1p0wB1 PHE 81 HB3 -0.17 0.00 -0.06 -0.04 3.06 2.79 1p0wB1 PHE 81 HD2 0.05 -0.02 -0.17 -0.04 7.28 7.09 1p0wB1 PHE 81 HE2 0.18 0.02 -0.10 -0.04 7.38 7.44 1p0wB1 PHE 81 HZ 0.12 -0.07 -0.05 -0.04 7.32 7.28 1p0wB1 ALA 82 H -0.40 0.54 0.17 -0.55 8.40 8.16 1p0wB1 ALA 82 HA 0.12 0.09 0.63 -0.75 4.34 4.44 1p0wB1 ALA 82 HB3 -0.10 -0.03 -0.06 -0.04 1.41 1.18 1p0wB1 GLY 83 H -0.30 0.43 -0.15 -0.55 8.43 7.86 1p0wB1 GLY 83 HA2 -0.51 0.18 0.28 -0.51 4.01 3.45 1p0wB1 GLY 83 HA3 -1.82 -0.06 0.26 -0.51 4.01 1.88 1p0wB1 ASP 84 H -0.46 0.08 0.06 -0.55 8.40 7.53 1p0wB1 ASP 84 HA -0.10 0.29 0.74 -0.75 4.63 4.82 1p0wB1 ASP 84 HB2 0.03 -0.06 0.11 -0.04 2.71 2.75 1p0wB1 ASP 84 HB3 -0.03 0.03 0.01 -0.04 2.70 2.67 1p0wB1 GLY 85 H -0.11 0.43 -0.52 -0.55 8.43 7.69 1p0wB1 GLY 85 HA2 0.04 0.07 0.43 -0.51 4.01 4.05 1p0wB1 GLY 85 HA3 0.03 0.11 0.12 -0.51 4.01 3.76 1p0wB1 LEU 86 H 0.08 0.13 0.07 -0.55 8.37 8.10 1p0wB1 LEU 86 HA 0.29 0.12 0.08 -0.75 4.35 4.09 1p0wB1 LEU 86 HB2 0.16 -0.07 0.06 -0.04 1.64 1.76 1p0wB1 LEU 86 HB3 0.29 0.09 -0.05 -0.04 1.64 1.93 1p0wB1 LEU 86 HG 0.05 -0.05 0.01 -0.04 1.64 1.60 1p0wB1 LEU 86 HD13 0.11 0.02 -0.07 -0.04 0.93 0.94 1p0wB1 LEU 86 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.65 1p0wB1 PHE 87 H 0.24 0.00 -0.23 -0.55 8.34 7.80 1p0wB1 PHE 87 HA 0.03 0.18 0.48 -0.75 4.62 4.55 1p0wB1 PHE 87 HB2 0.04 -0.05 0.04 -0.04 3.15 3.14 1p0wB1 PHE 87 HB3 -0.01 -0.02 -0.00 -0.04 3.06 2.98 1p0wB1 PHE 87 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 1p0wB1 PHE 87 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1p0wB1 PHE 87 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 1p0wB1 THR 88 H 0.01 0.17 -0.36 -0.55 8.28 7.56 1p0wB1 THR 88 HA -0.36 0.19 0.78 -0.75 4.39 4.24 1p0wB1 THR 88 HB -0.24 0.03 0.11 -0.04 4.32 4.17 1p0wB1 THR 88 HG23 -0.18 -0.06 -0.22 -0.04 1.22 0.72 1p0wB1 SER 89 H -0.06 0.25 -0.36 -0.55 8.46 7.74 1p0wB1 SER 89 HA -0.18 0.12 0.87 -0.75 4.49 4.55 1p0wB1 SER 89 HB2 0.10 -0.12 0.05 -0.04 3.95 3.94 1p0wB1 SER 89 HB3 0.04 0.00 -0.15 -0.04 3.93 3.79 1p0wB1 TRP 90 H -0.01 0.06 0.14 -0.55 7.97 7.61 1p0wB1 TRP 90 HA -0.22 0.22 0.65 -0.75 4.62 4.52 1p0wB1 TRP 90 HB2 -0.84 -0.11 0.04 -0.04 3.23 2.29 1p0wB1 TRP 90 HB3 -0.48 -0.04 0.07 -0.04 3.23 2.74 1p0wB1 TRP 90 HD1 -0.14 -0.04 0.04 -0.04 7.22 7.04 1p0wB1 TRP 90 HE1 -0.06 0.03 -0.00 -0.04 10.20 10.13 1p0wB1 TRP 90 HE3 0.00 0.06 0.08 -0.04 7.59 7.70 1p0wB1 TRP 90 HZ2 -0.09 0.04 0.01 -0.04 7.44 7.36 1p0wB1 TRP 90 HZ3 -0.14 0.08 0.09 -0.04 7.13 7.12 1p0wB1 TRP 90 HH2 -0.15 0.08 0.04 -0.04 7.19 7.12 1p0wB1 THR 91 H -0.04 0.23 0.14 -0.55 8.28 8.06 1p0wB1 THR 91 HA -0.80 0.12 0.27 -0.75 4.39 3.22 1p0wB1 THR 91 HB -0.09 0.00 0.09 -0.04 4.32 4.28 1p0wB1 THR 91 HG23 -0.45 0.01 -0.04 -0.04 1.22 0.71 1p0wB1 HIS 92 H -0.08 0.03 -0.29 -0.55 8.41 7.52 1p0wB1 HIS 92 HA 0.10 0.17 0.42 -0.75 4.63 4.56 1p0wB1 HIS 92 HB2 0.02 0.02 0.08 -0.04 3.26 3.35 1p0wB1 HIS 92 HB3 0.02 0.03 0.04 -0.04 3.20 3.24 1p0wB1 HIS 92 HD2 0.00 -0.03 -0.29 -0.04 6.97 6.60 1p0wB1 HIS 92 HE1 -1.14 0.05 -0.01 -0.04 7.75 6.61 1p0wB1 GLU 93 H -0.04 0.38 -0.37 -0.55 8.60 8.01 1p0wB1 GLU 93 HA 0.15 0.08 0.58 -0.75 4.29 4.35 1p0wB1 GLU 93 HB2 0.14 0.14 0.12 -0.04 2.09 2.46 1p0wB1 GLU 93 HB3 0.12 -0.11 0.04 -0.04 1.99 2.00 1p0wB1 GLU 93 HG2 0.11 0.04 0.03 -0.04 2.34 2.48 1p0wB1 GLU 93 HG3 -0.10 -0.05 0.04 -0.04 2.34 2.19 1p0wB1 LYS 94 H 0.12 0.18 0.21 -0.55 8.42 8.38 1p0wB1 LYS 94 HA 0.12 0.12 0.39 -0.75 4.32 4.19 1p0wB1 LYS 94 HB2 0.08 0.08 0.17 -0.04 1.87 2.16 1p0wB1 LYS 94 HB3 0.08 -0.06 0.15 -0.04 1.79 1.92 1p0wB1 LYS 94 HG2 0.05 -0.04 -0.24 -0.04 1.46 1.19 1p0wB1 LYS 94 HG3 0.06 0.02 0.05 -0.04 1.46 1.54 1p0wB1 LYS 94 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 1p0wB1 LYS 94 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1p0wB1 LYS 94 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1p0wB1 LYS 94 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1p0wB1 ASN 95 H 0.10 0.10 -0.13 -0.55 8.53 8.04 1p0wB1 ASN 95 HA 0.04 0.04 0.45 -0.75 4.76 4.54 1p0wB1 ASN 95 HB2 0.08 -0.00 0.03 -0.04 2.88 2.95 1p0wB1 ASN 95 HB3 0.06 0.14 -0.01 -0.04 2.79 2.93 1p0wB1 ASN 95 HD21 0.06 -0.02 0.03 -0.04 7.03 7.05 1p0wB1 ASN 95 HD22 0.07 0.04 0.03 -0.04 7.74 7.83 1p0wB1 TRP 96 H 0.24 0.23 -0.42 -0.55 7.97 7.47 1p0wB1 TRP 96 HA 0.03 0.07 0.46 -0.75 4.62 4.43 1p0wB1 TRP 96 HB2 -0.00 -0.01 -0.05 -0.04 3.23 3.13 1p0wB1 TRP 96 HB3 0.01 0.19 0.06 -0.04 3.23 3.45 1p0wB1 TRP 96 HD1 0.01 0.04 -0.00 -0.04 7.22 7.22 1p0wB1 TRP 96 HE1 0.02 0.05 0.00 -0.04 10.20 10.23 1p0wB1 TRP 96 HE3 -0.01 0.14 -0.05 -0.04 7.59 7.63 1p0wB1 TRP 96 HZ2 -0.31 0.34 0.02 -0.04 7.44 7.44 1p0wB1 TRP 96 HZ3 -0.11 -0.02 -0.02 -0.04 7.13 6.95 1p0wB1 TRP 96 HH2 -0.55 -0.05 -0.02 -0.04 7.19 6.54 1p0wB1 LYS 97 H 0.24 0.42 -0.04 -0.55 8.42 8.49 1p0wB1 LYS 97 HA -0.75 0.05 0.38 -0.75 4.32 3.24 1p0wB1 LYS 97 HB2 0.31 0.11 0.09 -0.04 1.87 2.34 1p0wB1 LYS 97 HB3 0.09 0.03 0.06 -0.04 1.79 1.93 1p0wB1 LYS 97 HG2 0.12 0.02 -0.01 -0.04 1.46 1.55 1p0wB1 LYS 97 HG3 0.02 -0.07 -0.11 -0.04 1.46 1.26 1p0wB1 LYS 97 HD2 -0.11 -0.09 0.12 -0.04 1.69 1.57 1p0wB1 LYS 97 HD3 0.13 0.05 0.04 -0.04 1.68 1.86 1p0wB1 LYS 97 HE2 0.21 0.02 0.01 -0.04 2.99 3.19 1p0wB1 LYS 97 HE3 0.11 -0.01 0.01 -0.04 2.99 3.05 1p0wB1 LYS 98 H -0.03 0.53 -0.10 -0.55 8.42 8.27 1p0wB1 LYS 98 HA -0.04 -0.02 0.51 -0.75 4.32 4.01 1p0wB1 LYS 98 HB2 -0.00 0.08 0.15 -0.04 1.87 2.05 1p0wB1 LYS 98 HB3 -0.01 0.02 -0.10 -0.04 1.79 1.65 1p0wB1 LYS 98 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 1p0wB1 LYS 98 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1p0wB1 LYS 98 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1p0wB1 LYS 98 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.49 1p0wB1 LYS 98 HE2 0.01 -0.09 -0.22 -0.04 2.99 2.65 1p0wB1 LYS 98 HE3 0.01 0.07 -0.38 -0.04 2.99 2.65 1p0wB1 ALA 99 H -0.10 0.49 -0.14 -0.55 8.40 8.10 1p0wB1 ALA 99 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1p0wB1 ALA 99 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 1p0wB1 HIS 100 H -0.44 0.63 -0.18 -0.55 8.41 7.87 1p0wB1 HIS 100 HA -0.25 -0.03 0.43 -0.75 4.63 4.02 1p0wB1 HIS 100 HB2 -1.39 0.05 0.11 -0.04 3.26 1.99 1p0wB1 HIS 100 HB3 -0.99 0.07 0.19 -0.04 3.20 2.43 1p0wB1 HIS 100 HD2 -0.21 -0.01 -0.07 -0.04 6.97 6.64 1p0wB1 HIS 100 HE1 0.13 0.01 0.03 -0.04 7.75 7.88 1p0wB1 ASN 101 H -0.15 0.55 -0.07 -0.55 8.53 8.32 1p0wB1 ASN 101 HA -0.17 0.01 0.46 -0.75 4.76 4.30 1p0wB1 ASN 101 HB2 -0.05 0.06 0.16 -0.04 2.88 3.02 1p0wB1 ASN 101 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.68 1p0wB1 ASN 101 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1p0wB1 ASN 101 HD22 -0.00 -0.19 0.05 -0.04 7.74 7.57 1p0wB1 ILE 102 H -0.07 0.55 -0.16 -0.55 8.25 8.01 1p0wB1 ILE 102 HA -0.03 0.07 0.51 -0.75 4.18 3.98 1p0wB1 ILE 102 HB -0.01 0.02 0.09 -0.04 1.89 1.95 1p0wB1 ILE 102 HG12 -0.01 -0.02 -0.49 -0.04 1.49 0.93 1p0wB1 ILE 102 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.04 1p0wB1 ILE 102 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 1p0wB1 ILE 102 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1p0wB1 LEU 103 H -0.03 0.76 -0.04 -0.55 8.37 8.50 1p0wB1 LEU 103 HA 0.06 0.09 0.63 -0.75 4.35 4.38 1p0wB1 LEU 103 HB2 0.10 0.17 0.11 -0.04 1.64 1.98 1p0wB1 LEU 103 HB3 0.38 -0.09 0.01 -0.04 1.64 1.90 1p0wB1 LEU 103 HG 0.13 -0.00 -0.04 -0.04 1.64 1.69 1p0wB1 LEU 103 HD13 0.33 -0.03 -0.03 -0.04 0.93 1.16 1p0wB1 LEU 103 HD23 0.27 -0.00 -0.04 -0.04 0.89 1.08 1p0wB1 LEU 104 H -0.13 0.56 -0.10 -0.55 8.37 8.15 1p0wB1 LEU 104 HA 0.01 -0.02 0.18 -0.75 4.35 3.76 1p0wB1 LEU 104 HB2 -0.16 0.15 0.14 -0.04 1.64 1.72 1p0wB1 LEU 104 HB3 -0.08 -0.10 -0.09 -0.04 1.64 1.33 1p0wB1 LEU 104 HG -0.64 0.15 0.04 -0.04 1.64 1.15 1p0wB1 LEU 104 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.73 1p0wB1 LEU 104 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 1p0wB1 PRO 105 HA -0.04 -0.03 0.47 -0.51 4.44 4.32 1p0wB1 PRO 105 HB2 -0.11 0.07 0.01 -0.04 2.28 2.21 1p0wB1 PRO 105 HB3 -0.07 -0.03 0.11 -0.04 2.02 1.99 1p0wB1 PRO 105 HG2 -0.06 0.13 0.07 -0.04 2.03 2.12 1p0wB1 PRO 105 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 1p0wB1 PRO 105 HD2 -0.06 0.31 -0.39 -0.04 3.68 3.50 1p0wB1 PRO 105 HD3 -0.08 0.13 0.06 -0.04 3.65 3.72 1p0wB1 SER 106 H -0.08 0.38 -0.34 -0.55 8.46 7.88 1p0wB1 SER 106 HA -0.26 0.04 0.51 -0.75 4.49 4.03 1p0wB1 SER 106 HB2 -0.13 0.14 0.11 -0.04 3.95 4.03 1p0wB1 SER 106 HB3 -0.14 -0.07 0.12 -0.04 3.93 3.79 1p0wB1 PHE 107 H 0.10 0.53 -0.38 -0.55 8.34 8.04 1p0wB1 PHE 107 HA 0.11 0.13 0.86 -0.75 4.62 4.96 1p0wB1 PHE 107 HB2 -0.04 0.09 0.05 -0.04 3.15 3.22 1p0wB1 PHE 107 HB3 -0.02 0.07 0.20 -0.04 3.06 3.28 1p0wB1 PHE 107 HD2 -0.06 0.05 -0.06 -0.04 7.28 7.17 1p0wB1 PHE 107 HE2 -0.39 -0.05 -0.07 -0.04 7.38 6.83 1p0wB1 PHE 107 HZ -1.44 -0.04 -0.07 -0.04 7.32 5.73 1p0wB1 SER 108 H 0.04 0.28 -0.15 -0.55 8.46 8.09 1p0wB1 SER 108 HA 0.05 0.13 0.45 -0.75 4.49 4.37 1p0wB1 SER 108 HB2 0.00 -0.08 0.17 -0.04 3.95 4.00 1p0wB1 SER 108 HB3 0.00 0.17 0.16 -0.04 3.93 4.22 1p0wB1 GLN 109 H 0.03 0.18 0.17 -0.55 8.47 8.30 1p0wB1 GLN 109 HA 0.06 0.10 0.40 -0.75 4.36 4.17 1p0wB1 GLN 109 HB2 0.04 0.05 0.13 -0.04 2.15 2.33 1p0wB1 GLN 109 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 1p0wB1 GLN 109 HG2 0.07 0.05 -0.01 -0.04 2.40 2.47 1p0wB1 GLN 109 HG3 0.13 -0.01 -0.17 -0.04 2.39 2.30 1p0wB1 GLN 109 HE21 0.09 0.04 0.01 -0.04 6.97 7.07 1p0wB1 GLN 109 HE22 0.05 -0.01 0.03 -0.04 7.69 7.72 1p0wB1 GLN 110 H -0.01 0.10 -0.10 -0.55 8.47 7.91 1p0wB1 GLN 110 HA -0.08 0.07 0.43 -0.75 4.36 4.02 1p0wB1 GLN 110 HB2 -0.05 0.00 0.06 -0.04 2.15 2.12 1p0wB1 GLN 110 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1p0wB1 GLN 110 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.34 1p0wB1 GLN 110 HG3 -0.04 0.06 0.03 -0.04 2.39 2.39 1p0wB1 GLN 110 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1p0wB1 GLN 110 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1p0wB1 ALA 111 H -0.05 0.11 -0.41 -0.55 8.40 7.50 1p0wB1 ALA 111 HA -0.20 0.03 0.40 -0.75 4.34 3.82 1p0wB1 ALA 111 HB3 -0.08 0.12 -0.05 -0.04 1.41 1.36 1p0wB1 MET 112 H -0.03 0.42 -0.43 -0.55 8.47 7.88 1p0wB1 MET 112 HA 0.10 0.01 0.40 -0.75 4.52 4.28 1p0wB1 MET 112 HB2 0.03 0.18 0.09 -0.04 2.15 2.40 1p0wB1 MET 112 HB3 -0.36 -0.09 0.02 -0.04 2.03 1.56 1p0wB1 MET 112 HG2 0.08 0.17 -0.08 -0.04 2.63 2.76 1p0wB1 MET 112 HG3 0.05 0.01 -0.12 -0.04 2.56 2.46 1p0wB1 MET 112 HE3 0.31 0.03 -0.23 -0.04 2.10 2.17 1p0wB1 LYS 113 H -0.36 0.42 -0.29 -0.55 8.42 7.63 1p0wB1 LYS 113 HA -0.56 -0.06 0.43 -0.75 4.32 3.37 1p0wB1 LYS 113 HB2 -0.35 0.16 0.13 -0.04 1.87 1.77 1p0wB1 LYS 113 HB3 -0.41 -0.06 0.07 -0.04 1.79 1.35 1p0wB1 LYS 113 HG2 -1.84 -0.11 0.05 -0.04 1.46 -0.48 1p0wB1 LYS 113 HG3 -0.81 0.09 0.13 -0.04 1.46 0.82 1p0wB1 LYS 113 HD2 -0.28 0.09 0.09 -0.04 1.69 1.55 1p0wB1 LYS 113 HD3 -0.33 -0.04 0.04 -0.04 1.68 1.31 1p0wB1 LYS 113 HE2 -0.29 -0.06 0.00 -0.04 2.99 2.60 1p0wB1 LYS 113 HE3 -0.21 0.01 0.01 -0.04 2.99 2.75 1p0wB1 GLY 114 H -0.31 0.39 -0.30 -0.55 8.43 7.66 1p0wB1 GLY 114 HA2 -0.15 0.02 0.51 -0.51 4.01 3.88 1p0wB1 GLY 114 HA3 -0.29 0.09 0.31 -0.51 4.01 3.61 1p0wB1 TYR 115 H -0.19 0.33 -0.15 -0.55 8.29 7.73 1p0wB1 TYR 115 HA 0.00 0.21 0.88 -0.75 4.56 4.90 1p0wB1 TYR 115 HB2 -0.10 0.03 0.03 -0.04 3.06 2.98 1p0wB1 TYR 115 HB3 -0.05 -0.11 0.09 -0.04 2.98 2.87 1p0wB1 TYR 115 HD2 0.03 -0.05 0.02 -0.04 7.15 7.10 1p0wB1 TYR 115 HE2 -0.04 0.07 0.02 -0.04 6.85 6.85 1p0wB1 HIS 116 H 0.11 0.43 -0.20 -0.55 8.41 8.21 1p0wB1 HIS 116 HA 0.14 -0.00 0.39 -0.75 4.63 4.41 1p0wB1 HIS 116 HB2 0.12 0.13 0.12 -0.04 3.26 3.61 1p0wB1 HIS 116 HB3 0.05 0.11 0.17 -0.04 3.20 3.50 1p0wB1 HIS 116 HD2 0.09 0.01 -0.12 -0.04 6.97 6.90 1p0wB1 HIS 116 HE1 0.09 0.05 -0.31 -0.04 7.75 7.53 1p0wB1 ALA 117 H 0.10 0.24 -0.16 -0.55 8.40 8.03 1p0wB1 ALA 117 HA -0.03 0.06 0.38 -0.75 4.34 3.99 1p0wB1 ALA 117 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1p0wB1 MET 118 H 0.03 0.23 -0.24 -0.55 8.47 7.94 1p0wB1 MET 118 HA -0.00 0.03 0.52 -0.75 4.52 4.31 1p0wB1 MET 118 HB2 0.08 0.17 0.12 -0.04 2.15 2.47 1p0wB1 MET 118 HB3 0.03 -0.07 -0.01 -0.04 2.03 1.95 1p0wB1 MET 118 HG2 0.01 -0.03 -0.01 -0.04 2.63 2.55 1p0wB1 MET 118 HG3 0.03 -0.02 0.02 -0.04 2.56 2.54 1p0wB1 MET 118 HE3 0.18 0.08 0.08 -0.04 2.10 2.39 1p0wB1 MET 119 H -0.02 0.57 -0.08 -0.55 8.47 8.39 1p0wB1 MET 119 HA -0.02 -0.00 0.46 -0.75 4.52 4.21 1p0wB1 MET 119 HB2 -0.09 0.09 0.06 -0.04 2.15 2.18 1p0wB1 MET 119 HB3 -0.06 -0.05 0.03 -0.04 2.03 1.92 1p0wB1 MET 119 HG2 -0.15 -0.05 -0.01 -0.04 2.63 2.38 1p0wB1 MET 119 HG3 -0.04 0.20 -0.09 -0.04 2.56 2.60 1p0wB1 MET 119 HE3 -0.88 0.02 -0.02 -0.04 2.10 1.17 1p0wB1 VAL 120 H -0.18 0.62 -0.11 -0.55 8.24 8.02 1p0wB1 VAL 120 HA -0.10 -0.00 0.43 -0.75 4.13 3.70 1p0wB1 VAL 120 HB -0.14 0.11 0.17 -0.04 2.12 2.22 1p0wB1 VAL 120 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 1p0wB1 VAL 120 HG23 -0.36 0.04 -0.02 -0.04 0.95 0.57 1p0wB1 ASP 121 H -0.04 0.53 -0.18 -0.55 8.40 8.17 1p0wB1 ASP 121 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 1p0wB1 ASP 121 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 1p0wB1 ASP 121 HB3 -0.00 0.16 0.22 -0.04 2.70 3.04 1p0wB1 ILE 122 H 0.01 0.47 -0.09 -0.55 8.25 8.09 1p0wB1 ILE 122 HA 0.09 -0.02 0.48 -0.75 4.18 3.98 1p0wB1 ILE 122 HB 0.07 0.13 0.11 -0.04 1.89 2.15 1p0wB1 ILE 122 HG12 0.04 0.23 0.08 -0.04 1.49 1.79 1p0wB1 ILE 122 HG13 0.07 -0.06 -0.27 -0.04 1.21 0.92 1p0wB1 ILE 122 HG23 0.20 -0.01 0.03 -0.04 0.93 1.11 1p0wB1 ILE 122 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.79 1p0wB1 ALA 123 H -0.02 0.63 -0.14 -0.55 8.40 8.32 1p0wB1 ALA 123 HA -0.06 -0.03 0.37 -0.75 4.34 3.87 1p0wB1 ALA 123 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1p0wB1 VAL 124 H -0.06 0.72 -0.16 -0.55 8.24 8.18 1p0wB1 VAL 124 HA -0.13 0.01 0.42 -0.75 4.13 3.68 1p0wB1 VAL 124 HB -0.06 0.18 0.14 -0.04 2.12 2.34 1p0wB1 VAL 124 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.73 1p0wB1 VAL 124 HG23 -0.05 0.03 0.03 -0.04 0.95 0.92 1p0wB1 GLN 125 H -0.08 0.40 -0.17 -0.55 8.47 8.07 1p0wB1 GLN 125 HA -0.18 0.01 0.46 -0.75 4.36 3.90 1p0wB1 GLN 125 HB2 0.04 0.12 0.17 -0.04 2.15 2.44 1p0wB1 GLN 125 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.86 1p0wB1 GLN 125 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1p0wB1 GLN 125 HG3 0.02 0.27 0.09 -0.04 2.39 2.73 1p0wB1 GLN 125 HE21 0.15 -0.10 -0.05 -0.04 6.97 6.93 1p0wB1 GLN 125 HE22 0.08 0.07 -0.12 -0.04 7.69 7.68 1p0wB1 LEU 126 H -0.35 0.48 -0.16 -0.55 8.37 7.80 1p0wB1 LEU 126 HA -1.18 -0.00 0.46 -0.75 4.35 2.87 1p0wB1 LEU 126 HB2 -0.30 -0.02 0.09 -0.04 1.64 1.37 1p0wB1 LEU 126 HB3 -0.41 0.18 0.14 -0.04 1.64 1.51 1p0wB1 LEU 126 HG -0.28 -0.03 -0.05 -0.04 1.64 1.24 1p0wB1 LEU 126 HD13 -1.29 0.00 -0.24 -0.04 0.93 -0.63 1p0wB1 LEU 126 HD23 -0.50 -0.02 -0.04 -0.04 0.89 0.29 1p0wB1 VAL 127 H -0.33 0.51 -0.06 -0.55 8.24 7.81 1p0wB1 VAL 127 HA -0.14 0.02 0.40 -0.75 4.13 3.66 1p0wB1 VAL 127 HB -0.20 0.03 0.13 -0.04 2.12 2.04 1p0wB1 VAL 127 HG13 -0.28 -0.00 -0.13 -0.04 0.97 0.52 1p0wB1 VAL 127 HG23 -0.08 0.05 -0.03 -0.04 0.95 0.85 1p0wB1 GLN 128 H -0.20 0.65 -0.12 -0.55 8.47 8.25 1p0wB1 GLN 128 HA -0.05 -0.00 0.49 -0.75 4.36 4.04 1p0wB1 GLN 128 HB2 -0.16 0.11 0.17 -0.04 2.15 2.23 1p0wB1 GLN 128 HB3 -0.10 -0.03 0.01 -0.04 2.02 1.86 1p0wB1 GLN 128 HG2 -0.08 -0.06 0.03 -0.04 2.40 2.26 1p0wB1 GLN 128 HG3 -0.12 0.07 0.07 -0.04 2.39 2.38 1p0wB1 GLN 128 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.84 1p0wB1 GLN 128 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 1p0wB1 LYS 129 H -0.32 0.51 -0.21 -0.55 8.42 7.86 1p0wB1 LYS 129 HA -0.09 0.01 0.32 -0.75 4.32 3.80 1p0wB1 LYS 129 HB2 -0.36 -0.01 0.14 -0.04 1.87 1.60 1p0wB1 LYS 129 HB3 -0.43 0.12 0.22 -0.04 1.79 1.66 1p0wB1 LYS 129 HG2 0.26 -0.00 -0.25 -0.04 1.46 1.43 1p0wB1 LYS 129 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.43 1p0wB1 LYS 129 HD2 0.14 0.02 0.02 -0.04 1.69 1.83 1p0wB1 LYS 129 HD3 0.13 -0.05 0.01 -0.04 1.68 1.73 1p0wB1 LYS 129 HE2 0.20 -0.03 -0.03 -0.04 2.99 3.09 1p0wB1 LYS 129 HE3 0.10 0.02 -0.02 -0.04 2.99 3.04 1p0wB1 TRP 130 H -0.05 0.47 -0.15 -0.55 7.97 7.70 1p0wB1 TRP 130 HA -0.16 0.00 0.32 -0.75 4.62 4.03 1p0wB1 TRP 130 HB2 -0.35 0.11 0.09 -0.04 3.23 3.03 1p0wB1 TRP 130 HB3 -0.67 -0.05 -0.01 -0.04 3.23 2.46 1p0wB1 TRP 130 HD1 -0.15 -0.05 -0.17 -0.04 7.22 6.80 1p0wB1 TRP 130 HE1 -0.06 -0.07 -0.04 -0.04 10.20 9.99 1p0wB1 TRP 130 HE3 -0.86 0.05 -0.09 -0.04 7.59 6.65 1p0wB1 TRP 130 HZ2 -0.02 -0.06 -0.10 -0.04 7.44 7.21 1p0wB1 TRP 130 HZ3 0.25 0.03 -0.10 -0.04 7.13 7.26 1p0wB1 TRP 130 HH2 -0.02 -0.02 -0.11 -0.04 7.19 7.00 1p0wB1 GLU 131 H 0.24 0.61 -0.11 -0.55 8.60 8.79 1p0wB1 GLU 131 HA 0.33 -0.02 0.42 -0.75 4.29 4.26 1p0wB1 GLU 131 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 1p0wB1 GLU 131 HB3 0.06 -0.08 -0.01 -0.04 1.99 1.93 1p0wB1 GLU 131 HG2 0.17 0.20 -0.01 -0.04 2.34 2.65 1p0wB1 GLU 131 HG3 -0.03 -0.12 -0.05 -0.04 2.34 2.09 1p0wB1 ARG 132 H 0.06 0.46 -0.39 -0.55 8.46 8.03 1p0wB1 ARG 132 HA 0.02 0.07 0.63 -0.75 4.34 4.30 1p0wB1 ARG 132 HB2 -0.00 0.12 0.11 -0.04 1.90 2.08 1p0wB1 ARG 132 HB3 -0.00 -0.12 0.14 -0.04 1.80 1.77 1p0wB1 ARG 132 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.53 1p0wB1 ARG 132 HG3 -0.00 0.04 -0.07 -0.04 1.67 1.60 1p0wB1 ARG 132 HD2 -0.05 0.04 -0.15 -0.04 3.22 3.03 1p0wB1 ARG 132 HD3 -0.03 -0.06 -0.02 -0.04 3.22 3.07 1p0wB1 LEU 133 H 0.04 0.30 -0.35 -0.55 8.37 7.81 1p0wB1 LEU 133 HA -0.02 -0.06 0.48 -0.75 4.35 3.99 1p0wB1 LEU 133 HB2 -0.03 0.24 0.12 -0.04 1.64 1.92 1p0wB1 LEU 133 HB3 -0.07 0.08 -0.09 -0.04 1.64 1.51 1p0wB1 LEU 133 HG -0.11 -0.08 -0.02 -0.04 1.64 1.39 1p0wB1 LEU 133 HD13 -0.00 0.05 -0.04 -0.04 0.93 0.89 1p0wB1 LEU 133 HD23 -0.18 -0.03 -0.09 -0.04 0.89 0.55 1p0wB1 ASN 134 H -0.03 0.02 0.19 -0.55 8.53 8.17 1p0wB1 ASN 134 HA -0.01 0.16 0.56 -0.75 4.76 4.71 1p0wB1 ASN 134 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.84 1p0wB1 ASN 134 HB3 -0.02 -0.07 0.14 -0.04 2.79 2.80 1p0wB1 ASN 134 HD21 -0.01 0.04 0.05 -0.04 7.03 7.06 1p0wB1 ASN 134 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.71 1p0wB1 ALA 135 H -0.02 0.12 0.17 -0.55 8.40 8.12 1p0wB1 ALA 135 HA -0.03 0.14 0.35 -0.75 4.34 4.05 1p0wB1 ALA 135 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 1p0wB1 ASP 136 H -0.03 -0.01 -0.16 -0.55 8.40 7.66 1p0wB1 ASP 136 HA -0.03 0.22 0.74 -0.75 4.63 4.81 1p0wB1 ASP 136 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.65 1p0wB1 ASP 136 HB3 -0.01 0.00 0.14 -0.04 2.70 2.79 1p0wB1 GLU 137 H -0.06 0.47 -0.27 -0.55 8.60 8.19 1p0wB1 GLU 137 HA -0.05 0.10 0.71 -0.75 4.29 4.29 1p0wB1 GLU 137 HB2 -0.10 0.11 0.04 -0.04 2.09 2.10 1p0wB1 GLU 137 HB3 -0.15 -0.02 0.15 -0.04 1.99 1.93 1p0wB1 GLU 137 HG2 -0.06 0.01 -0.06 -0.04 2.34 2.19 1p0wB1 GLU 137 HG3 -0.05 -0.11 -0.06 -0.04 2.34 2.07 1p0wB1 HIS 138 H -0.35 0.16 0.23 -0.55 8.41 7.91 1p0wB1 HIS 138 HA -0.30 0.16 0.88 -0.75 4.63 4.62 1p0wB1 HIS 138 HB2 -0.28 0.06 0.06 -0.04 3.26 3.06 1p0wB1 HIS 138 HB3 -0.29 0.07 -0.22 -0.04 3.20 2.71 1p0wB1 HIS 138 HD2 -0.03 0.07 -0.03 -0.04 6.97 6.92 1p0wB1 HIS 138 HE1 -0.02 -0.03 -0.11 -0.04 7.75 7.54 1p0wB1 ILE 139 H -0.21 0.83 0.41 -0.55 8.25 8.73 1p0wB1 ILE 139 HA -0.28 0.14 0.91 -0.75 4.18 4.20 1p0wB1 ILE 139 HB -0.57 -0.01 0.06 -0.04 1.89 1.34 1p0wB1 ILE 139 HG12 -1.29 0.02 -0.08 -0.04 1.49 0.11 1p0wB1 ILE 139 HG13 -0.63 -0.03 -0.24 -0.04 1.21 0.27 1p0wB1 ILE 139 HG23 -0.53 -0.03 -0.34 -0.04 0.93 -0.01 1p0wB1 ILE 139 HD13 -1.58 0.00 -0.12 -0.04 0.88 -0.86 1p0wB1 GLU 140 H -0.08 0.20 0.12 -0.55 8.60 8.30 1p0wB1 GLU 140 HA -0.06 0.23 0.81 -0.75 4.29 4.52 1p0wB1 GLU 140 HB2 0.00 -0.06 0.21 -0.04 2.09 2.20 1p0wB1 GLU 140 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 1p0wB1 GLU 140 HG2 0.07 0.07 -0.07 -0.04 2.34 2.37 1p0wB1 GLU 140 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.24 1p0wB1 VAL 141 H -0.24 0.63 0.18 -0.55 8.24 8.26 1p0wB1 VAL 141 HA 0.00 0.02 0.36 -0.75 4.13 3.76 1p0wB1 VAL 141 HB -0.24 0.11 0.06 -0.04 2.12 2.00 1p0wB1 VAL 141 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.88 1p0wB1 VAL 141 HG23 -0.65 0.03 -0.17 -0.04 0.95 0.11 1p0wB1 PRO 142 HA 0.03 0.09 0.26 -0.51 4.44 4.31 1p0wB1 PRO 142 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.17 1p0wB1 PRO 142 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 1p0wB1 PRO 142 HG2 -0.04 -0.06 0.06 -0.04 2.03 1.95 1p0wB1 PRO 142 HG3 -0.08 0.25 0.05 -0.04 2.03 2.21 1p0wB1 PRO 142 HD2 -0.07 0.13 0.12 -0.04 3.68 3.82 1p0wB1 PRO 142 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 1p0wB1 GLU 143 H 0.01 0.14 -0.38 -0.55 8.60 7.82 1p0wB1 GLU 143 HA 0.03 0.05 0.40 -0.75 4.29 4.01 1p0wB1 GLU 143 HB2 0.04 0.10 0.06 -0.04 2.09 2.25 1p0wB1 GLU 143 HB3 0.04 0.05 -0.02 -0.04 1.99 2.01 1p0wB1 GLU 143 HG2 0.02 0.06 0.01 -0.04 2.34 2.38 1p0wB1 GLU 143 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.29 1p0wB1 ASP 144 H 0.13 0.59 -0.02 -0.55 8.40 8.55 1p0wB1 ASP 144 HA 0.23 0.04 0.53 -0.75 4.63 4.68 1p0wB1 ASP 144 HB2 0.38 0.14 0.12 -0.04 2.71 3.31 1p0wB1 ASP 144 HB3 0.42 -0.03 -0.06 -0.04 2.70 3.00 1p0wB1 MET 145 H 0.15 0.68 -0.07 -0.55 8.47 8.67 1p0wB1 MET 145 HA 0.14 0.04 0.54 -0.75 4.52 4.47 1p0wB1 MET 145 HB2 0.09 0.05 0.05 -0.04 2.15 2.30 1p0wB1 MET 145 HB3 0.10 -0.06 0.09 -0.04 2.03 2.12 1p0wB1 MET 145 HG2 0.16 0.26 0.01 -0.04 2.63 3.02 1p0wB1 MET 145 HG3 0.12 -0.01 -0.14 -0.04 2.56 2.48 1p0wB1 MET 145 HE3 0.23 0.00 -0.18 -0.04 2.10 2.11 1p0wB1 THR 146 H 0.07 0.56 -0.24 -0.55 8.28 8.12 1p0wB1 THR 146 HA 0.08 0.04 0.55 -0.75 4.39 4.31 1p0wB1 THR 146 HB 0.05 0.14 0.17 -0.04 4.32 4.63 1p0wB1 THR 146 HG23 0.14 -0.03 -0.06 -0.04 1.22 1.23 1p0wB1 ARG 147 H 0.01 0.48 -0.14 -0.55 8.46 8.27 1p0wB1 ARG 147 HA -0.13 -0.03 0.36 -0.75 4.34 3.78 1p0wB1 ARG 147 HB2 -0.18 0.21 0.20 -0.04 1.90 2.10 1p0wB1 ARG 147 HB3 -0.94 -0.13 -0.10 -0.04 1.80 0.60 1p0wB1 ARG 147 HG2 -0.13 -0.09 0.02 -0.04 1.67 1.42 1p0wB1 ARG 147 HG3 -0.03 0.28 0.09 -0.04 1.67 1.97 1p0wB1 ARG 147 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.15 1p0wB1 ARG 147 HD3 -0.26 0.03 -0.20 -0.04 3.22 2.75 1p0wB1 LEU 148 H 0.06 0.59 -0.21 -0.55 8.37 8.27 1p0wB1 LEU 148 HA 0.12 -0.03 0.43 -0.75 4.35 4.11 1p0wB1 LEU 148 HB2 0.25 0.04 0.08 -0.04 1.64 1.97 1p0wB1 LEU 148 HB3 0.13 0.19 0.14 -0.04 1.64 2.06 1p0wB1 LEU 148 HG 0.11 -0.12 -0.24 -0.04 1.64 1.35 1p0wB1 LEU 148 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 1p0wB1 LEU 148 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 1p0wB1 THR 149 H 0.10 0.61 -0.05 -0.55 8.28 8.39 1p0wB1 THR 149 HA 0.16 0.02 0.52 -0.75 4.39 4.34 1p0wB1 THR 149 HB 0.18 -0.02 0.04 -0.04 4.32 4.48 1p0wB1 THR 149 HG23 0.13 0.05 -0.04 -0.04 1.22 1.32 1p0wB1 LEU 150 H 0.11 0.70 -0.08 -0.55 8.37 8.55 1p0wB1 LEU 150 HA 0.18 0.04 0.55 -0.75 4.35 4.36 1p0wB1 LEU 150 HB2 0.02 0.12 0.16 -0.04 1.64 1.91 1p0wB1 LEU 150 HB3 -0.03 -0.11 -0.02 -0.04 1.64 1.44 1p0wB1 LEU 150 HG 0.16 0.05 0.09 -0.04 1.64 1.89 1p0wB1 LEU 150 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1p0wB1 LEU 150 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.74 1p0wB1 ASP 151 H 0.09 0.59 -0.10 -0.55 8.40 8.44 1p0wB1 ASP 151 HA 0.27 -0.06 0.54 -0.75 4.63 4.62 1p0wB1 ASP 151 HB2 0.05 0.24 0.20 -0.04 2.71 3.16 1p0wB1 ASP 151 HB3 0.08 -0.04 0.05 -0.04 2.70 2.75 1p0wB1 THR 152 H 0.14 0.58 -0.16 -0.55 8.28 8.28 1p0wB1 THR 152 HA 0.10 0.01 0.51 -0.75 4.39 4.25 1p0wB1 THR 152 HB 0.19 0.07 0.13 -0.04 4.32 4.67 1p0wB1 THR 152 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.19 1p0wB1 ILE 153 H 0.22 0.68 -0.11 -0.55 8.25 8.48 1p0wB1 ILE 153 HA 0.18 0.03 0.45 -0.75 4.18 4.08 1p0wB1 ILE 153 HB 0.22 0.09 0.11 -0.04 1.89 2.27 1p0wB1 ILE 153 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.32 1p0wB1 ILE 153 HG13 0.26 0.07 0.03 -0.04 1.21 1.53 1p0wB1 ILE 153 HG23 0.15 -0.01 -0.26 -0.04 0.93 0.77 1p0wB1 ILE 153 HD13 0.17 0.03 -0.19 -0.04 0.88 0.84 1p0wB1 GLY 154 H 0.24 0.64 -0.09 -0.55 8.43 8.68 1p0wB1 GLY 154 HA2 0.12 -0.00 0.49 -0.51 4.01 4.10 1p0wB1 GLY 154 HA3 -0.21 0.06 0.34 -0.51 4.01 3.69 1p0wB1 LEU 155 H -0.03 0.59 -0.08 -0.55 8.37 8.30 1p0wB1 LEU 155 HA -0.18 -0.06 0.42 -0.75 4.35 3.77 1p0wB1 LEU 155 HB2 -0.06 0.07 0.14 -0.04 1.64 1.74 1p0wB1 LEU 155 HB3 0.01 0.05 0.16 -0.04 1.64 1.82 1p0wB1 LEU 155 HG -0.01 -0.02 -0.11 -0.04 1.64 1.45 1p0wB1 LEU 155 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1p0wB1 LEU 155 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1p0wB1 CYS 156 H 0.08 0.69 0.04 -0.55 8.50 8.76 1p0wB1 CYS 156 HA 0.12 0.06 0.54 -0.75 4.58 4.55 1p0wB1 CYS 156 HB2 0.24 0.08 0.11 -0.04 2.97 3.35 1p0wB1 CYS 156 HB3 -0.05 -0.02 0.08 -0.04 2.97 2.94 1p0wB1 GLY 157 H 0.10 0.57 -0.26 -0.55 8.43 8.29 1p0wB1 GLY 157 HA2 0.04 -0.02 0.67 -0.51 4.01 4.18 1p0wB1 GLY 157 HA3 0.26 0.12 0.34 -0.51 4.01 4.22 1p0wB1 PHE 158 H 0.09 0.50 -0.01 -0.55 8.34 8.36 1p0wB1 PHE 158 HA -0.00 0.00 0.52 -0.75 4.62 4.38 1p0wB1 PHE 158 HB2 -0.04 0.02 0.16 -0.04 3.15 3.25 1p0wB1 PHE 158 HB3 -0.01 0.06 -0.05 -0.04 3.06 3.02 1p0wB1 PHE 158 HD2 -0.09 -0.03 -0.05 -0.04 7.28 7.08 1p0wB1 PHE 158 HE2 -0.37 -0.02 -0.06 -0.04 7.38 6.89 1p0wB1 PHE 158 HZ -0.54 -0.05 -0.08 -0.04 7.32 6.61 1p0wB1 ASN 159 H -0.05 0.33 0.04 -0.55 8.53 8.30 1p0wB1 ASN 159 HA -0.12 0.10 0.43 -0.75 4.76 4.42 1p0wB1 ASN 159 HB2 -0.03 -0.10 -0.11 -0.04 2.88 2.60 1p0wB1 ASN 159 HB3 -0.04 0.12 -0.04 -0.04 2.79 2.78 1p0wB1 ASN 159 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 1p0wB1 ASN 159 HD22 -0.04 0.02 -0.00 -0.04 7.74 7.69 1p0wB1 TYR 160 H -0.56 0.36 -0.29 -0.55 8.29 7.24 1p0wB1 TYR 160 HA -0.42 0.17 0.86 -0.75 4.56 4.42 1p0wB1 TYR 160 HB2 -1.13 0.15 -0.15 -0.04 3.06 1.89 1p0wB1 TYR 160 HB3 -1.76 -0.09 -0.10 -0.04 2.98 0.99 1p0wB1 TYR 160 HD2 -0.88 -0.01 -0.21 -0.04 7.15 6.01 1p0wB1 TYR 160 HE2 -0.33 -0.03 -0.09 -0.04 6.85 6.36 1p0wB1 ARG 161 H -0.88 0.25 0.07 -0.55 8.46 7.35 1p0wB1 ARG 161 HA -0.35 0.11 0.81 -0.75 4.34 4.16 1p0wB1 ARG 161 HB2 -0.33 0.08 0.13 -0.04 1.90 1.73 1p0wB1 ARG 161 HB3 -0.17 -0.09 -0.01 -0.04 1.80 1.49 1p0wB1 ARG 161 HG2 -0.15 0.00 -0.11 -0.04 1.67 1.37 1p0wB1 ARG 161 HG3 -0.24 0.03 -0.21 -0.04 1.67 1.21 1p0wB1 ARG 161 HD2 -0.15 0.04 -0.02 -0.04 3.22 3.05 1p0wB1 ARG 161 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.03 1p0wB1 PHE 162 H -0.21 0.21 0.19 -0.55 8.34 7.97 1p0wB1 PHE 162 HA -0.10 0.14 0.55 -0.75 4.62 4.45 1p0wB1 PHE 162 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.11 1p0wB1 PHE 162 HB3 0.03 -0.04 0.06 -0.04 3.06 3.07 1p0wB1 PHE 162 HD2 -0.28 -0.00 -0.09 -0.04 7.28 6.87 1p0wB1 PHE 162 HE2 -0.19 0.03 -0.05 -0.04 7.38 7.14 1p0wB1 PHE 162 HZ -0.28 0.05 -0.08 -0.04 7.32 6.97 1p0wB1 ASN 163 H 0.05 0.03 -0.18 -0.55 8.53 7.89 1p0wB1 ASN 163 HA 0.21 -0.00 0.24 -0.75 4.76 4.45 1p0wB1 ASN 163 HB2 0.05 0.17 -0.25 -0.04 2.88 2.82 1p0wB1 ASN 163 HB3 0.09 -0.00 0.11 -0.04 2.79 2.95 1p0wB1 ASN 163 HD21 -0.19 -0.00 -0.05 -0.04 7.03 6.75 1p0wB1 ASN 163 HD22 -0.12 0.06 -0.12 -0.04 7.74 7.52 1p0wB1 SER 164 H 0.06 0.03 -0.18 -0.55 8.46 7.81 1p0wB1 SER 164 HA 0.03 0.13 0.26 -0.75 4.49 4.16 1p0wB1 SER 164 HB2 -0.33 0.04 0.07 -0.04 3.95 3.68 1p0wB1 SER 164 HB3 -0.20 0.07 0.06 -0.04 3.93 3.82 1p0wB1 PHE 165 H 0.02 0.01 -0.28 -0.55 8.34 7.53 1p0wB1 PHE 165 HA -0.02 0.21 0.57 -0.75 4.62 4.63 1p0wB1 PHE 165 HB2 -0.13 -0.05 -0.01 -0.04 3.15 2.92 1p0wB1 PHE 165 HB3 -0.16 0.09 0.11 -0.04 3.06 3.05 1p0wB1 PHE 165 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.20 1p0wB1 PHE 165 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1p0wB1 PHE 165 HZ -0.06 0.05 -0.03 -0.04 7.32 7.24 1p0wB1 TYR 166 H 0.25 0.42 -0.45 -0.55 8.29 7.96 1p0wB1 TYR 166 HA 0.07 0.18 0.83 -0.75 4.56 4.88 1p0wB1 TYR 166 HB2 0.05 0.19 0.03 -0.04 3.06 3.29 1p0wB1 TYR 166 HB3 0.04 -0.03 0.11 -0.04 2.98 3.06 1p0wB1 TYR 166 HD2 0.05 -0.05 -0.04 -0.04 7.15 7.06 1p0wB1 TYR 166 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 1p0wB1 ARG 167 H 0.10 0.35 -0.21 -0.55 8.46 8.15 1p0wB1 ARG 167 HA 0.08 0.16 1.01 -0.75 4.34 4.84 1p0wB1 ARG 167 HB2 0.07 -0.02 -0.25 -0.04 1.90 1.65 1p0wB1 ARG 167 HB3 0.06 0.09 -0.21 -0.04 1.80 1.70 1p0wB1 ARG 167 HG2 0.09 -0.00 -0.13 -0.04 1.67 1.58 1p0wB1 ARG 167 HG3 0.15 0.00 -0.32 -0.04 1.67 1.46 1p0wB1 ARG 167 HD2 0.10 -0.18 -0.16 -0.04 3.22 2.93 1p0wB1 ARG 167 HD3 0.08 0.19 -0.17 -0.04 3.22 3.29 1p0wB1 ASP 168 H 0.04 0.09 0.12 -0.55 8.40 8.11 1p0wB1 ASP 168 HA 0.03 0.13 0.58 -0.75 4.63 4.62 1p0wB1 ASP 168 HB2 0.02 -0.06 0.17 -0.04 2.71 2.80 1p0wB1 ASP 168 HB3 0.02 0.01 0.04 -0.04 2.70 2.72 1p0wB1 GLN 169 H 0.03 0.03 0.10 -0.55 8.47 8.08 1p0wB1 GLN 169 HA 0.01 0.17 0.69 -0.75 4.36 4.48 1p0wB1 PRO 170 HA 0.05 0.07 0.19 -0.51 4.44 4.24 1p0wB1 PRO 170 HB2 0.00 -0.04 -0.10 -0.04 2.28 2.10 1p0wB1 PRO 170 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 1p0wB1 PRO 170 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.98 1p0wB1 PRO 170 HG3 -0.00 0.09 0.03 -0.04 2.03 2.11 1p0wB1 PRO 170 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 1p0wB1 PRO 170 HD3 0.01 0.32 0.29 -0.04 3.65 4.23 1p0wB1 HIS 171 H 0.18 0.09 0.12 -0.55 8.41 8.26 1p0wB1 HIS 171 HA 0.10 0.19 0.49 -0.75 4.63 4.66 1p0wB1 HIS 171 HB2 0.21 0.30 0.21 -0.04 3.26 3.93 1p0wB1 HIS 171 HB3 0.12 -0.20 0.13 -0.04 3.20 3.21 1p0wB1 HIS 171 HD2 0.22 0.16 0.08 -0.04 6.97 7.38 1p0wB1 HIS 171 HE1 0.30 0.04 0.00 -0.04 7.75 8.05 1p0wB1 PRO 172 HA 0.01 0.10 0.31 -0.51 4.44 4.35 1p0wB1 PRO 172 HB2 0.05 0.03 -0.05 -0.04 2.28 2.27 1p0wB1 PRO 172 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 1p0wB1 PRO 172 HG2 -0.19 0.05 0.09 -0.04 2.03 1.93 1p0wB1 PRO 172 HG3 -0.10 0.10 0.09 -0.04 2.03 2.08 1p0wB1 PRO 172 HD2 -0.99 0.09 0.23 -0.04 3.68 2.97 1p0wB1 PRO 172 HD3 -0.18 0.25 0.22 -0.04 3.65 3.90 1p0wB1 PHE 173 H 0.86 0.14 -0.23 -0.55 8.34 8.55 1p0wB1 PHE 173 HA 0.07 0.11 0.40 -0.75 4.62 4.45 1p0wB1 PHE 173 HB2 0.24 0.06 0.03 -0.04 3.15 3.44 1p0wB1 PHE 173 HB3 0.16 -0.06 -0.02 -0.04 3.06 3.09 1p0wB1 PHE 173 HD2 -0.15 0.01 -0.18 -0.04 7.28 6.93 1p0wB1 PHE 173 HE2 -0.05 0.05 -0.01 -0.04 7.38 7.34 1p0wB1 PHE 173 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1p0wB1 ILE 174 H 0.17 0.15 -0.26 -0.55 8.25 7.77 1p0wB1 ILE 174 HA -0.17 0.03 0.44 -0.75 4.18 3.73 1p0wB1 ILE 174 HB -0.05 0.10 0.08 -0.04 1.89 1.98 1p0wB1 ILE 174 HG12 -0.43 0.03 -0.00 -0.04 1.49 1.05 1p0wB1 ILE 174 HG13 -0.74 -0.06 -0.01 -0.04 1.21 0.35 1p0wB1 ILE 174 HG23 -0.10 0.01 -0.15 -0.04 0.93 0.65 1p0wB1 ILE 174 HD13 -0.37 -0.01 -0.00 -0.04 0.88 0.46 1p0wB1 THR 175 H -0.02 0.53 -0.18 -0.55 8.28 8.06 1p0wB1 THR 175 HA -0.06 0.00 0.37 -0.75 4.39 3.95 1p0wB1 THR 175 HB -0.03 0.07 0.04 -0.04 4.32 4.36 1p0wB1 THR 175 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1p0wB1 SER 176 H -0.13 0.56 -0.24 -0.55 8.46 8.10 1p0wB1 SER 176 HA -0.14 0.01 0.50 -0.75 4.49 4.10 1p0wB1 SER 176 HB2 -0.24 0.10 0.18 -0.04 3.95 3.96 1p0wB1 SER 176 HB3 -0.25 0.03 0.07 -0.04 3.93 3.74 1p0wB1 MET 177 H -0.45 0.67 -0.03 -0.55 8.47 8.12 1p0wB1 MET 177 HA -0.49 0.03 0.51 -0.75 4.52 3.82 1p0wB1 MET 177 HB2 -0.74 0.04 0.11 -0.04 2.15 1.51 1p0wB1 MET 177 HB3 -0.34 0.02 0.14 -0.04 2.03 1.81 1p0wB1 MET 177 HG2 -0.20 -0.05 -0.19 -0.04 2.63 2.16 1p0wB1 MET 177 HG3 -0.22 0.00 0.02 -0.04 2.56 2.33 1p0wB1 MET 177 HE3 -0.55 0.01 -0.13 -0.04 2.10 1.39 1p0wB1 VAL 178 H -0.18 0.77 -0.04 -0.55 8.24 8.24 1p0wB1 VAL 178 HA -0.06 0.02 0.39 -0.75 4.13 3.72 1p0wB1 VAL 178 HB 0.03 -0.05 0.08 -0.04 2.12 2.13 1p0wB1 VAL 178 HG13 -0.08 0.09 -0.00 -0.04 0.97 0.94 1p0wB1 VAL 178 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 1p0wB1 ARG 179 H -0.11 0.54 -0.17 -0.55 8.46 8.17 1p0wB1 ARG 179 HA -0.02 0.02 0.55 -0.75 4.34 4.13 1p0wB1 ARG 179 HB2 -0.05 0.11 0.14 -0.04 1.90 2.06 1p0wB1 ARG 179 HB3 -0.07 0.06 0.11 -0.04 1.80 1.86 1p0wB1 ARG 179 HG2 -0.00 -0.03 -0.11 -0.04 1.67 1.49 1p0wB1 ARG 179 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 1p0wB1 ARG 179 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1p0wB1 ARG 179 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1p0wB1 ALA 180 H -0.20 0.58 -0.17 -0.55 8.40 8.07 1p0wB1 ALA 180 HA 0.16 0.00 0.46 -0.75 4.34 4.20 1p0wB1 ALA 180 HB3 -0.65 0.03 0.08 -0.04 1.41 0.83 1p0wB1 LEU 181 H -0.15 0.65 -0.08 -0.55 8.37 8.24 1p0wB1 LEU 181 HA 0.43 0.02 0.49 -0.75 4.35 4.54 1p0wB1 LEU 181 HB2 0.06 0.22 0.18 -0.04 1.64 2.05 1p0wB1 LEU 181 HB3 0.12 0.03 0.01 -0.04 1.64 1.76 1p0wB1 LEU 181 HG 0.33 0.01 0.04 -0.04 1.64 1.98 1p0wB1 LEU 181 HD13 0.26 -0.01 -0.00 -0.04 0.93 1.14 1p0wB1 LEU 181 HD23 0.29 -0.02 0.03 -0.04 0.89 1.15 1p0wB1 ASP 182 H 0.03 0.58 -0.17 -0.55 8.40 8.30 1p0wB1 ASP 182 HA 0.04 -0.02 0.46 -0.75 4.63 4.36 1p0wB1 ASP 182 HB2 0.02 0.04 0.14 -0.04 2.71 2.86 1p0wB1 ASP 182 HB3 0.01 0.11 0.18 -0.04 2.70 2.96 1p0wB1 GLU 183 H 0.03 0.58 -0.18 -0.55 8.60 8.48 1p0wB1 GLU 183 HA -0.09 -0.01 0.45 -0.75 4.29 3.89 1p0wB1 GLU 183 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1p0wB1 GLU 183 HB3 0.03 0.13 0.19 -0.04 1.99 2.30 1p0wB1 GLU 183 HG2 -0.39 -0.01 -0.05 -0.04 2.34 1.85 1p0wB1 GLU 183 HG3 -0.66 0.04 -0.28 -0.04 2.34 1.40 1p0wB1 ALA 184 H 0.10 0.60 -0.17 -0.55 8.40 8.39 1p0wB1 ALA 184 HA -0.24 0.01 0.30 -0.75 4.34 3.66 1p0wB1 ALA 184 HB3 0.31 0.01 -0.01 -0.04 1.41 1.68 1p0wB1 MET 185 H 0.06 0.51 -0.15 -0.55 8.47 8.34 1p0wB1 MET 185 HA 0.08 0.01 0.42 -0.75 4.52 4.26 1p0wB1 MET 185 HB2 0.04 0.11 0.15 -0.04 2.15 2.41 1p0wB1 MET 185 HB3 0.04 -0.01 0.03 -0.04 2.03 2.05 1p0wB1 MET 185 HG2 0.11 0.22 0.07 -0.04 2.63 3.00 1p0wB1 MET 185 HG3 0.08 -0.17 0.02 -0.04 2.56 2.45 1p0wB1 MET 185 HE3 0.13 0.02 -0.13 -0.04 2.10 2.08 1p0wB1 ASN 186 H -0.05 0.57 -0.12 -0.55 8.53 8.38 1p0wB1 ASN 186 HA -0.04 0.02 0.38 -0.75 4.76 4.37 1p0wB1 ASN 186 HB2 -0.09 0.07 0.18 -0.04 2.88 2.99 1p0wB1 ASN 186 HB3 -0.07 -0.07 0.04 -0.04 2.79 2.65 1p0wB1 ASN 186 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.85 1p0wB1 ASN 186 HD22 -0.03 -0.06 -0.09 -0.04 7.74 7.52 1p0wB1 LYS 187 H -0.24 0.55 -0.30 -0.55 8.42 7.88 1p0wB1 LYS 187 HA -0.32 -0.04 0.27 -0.75 4.32 3.48 1p0wB1 LYS 187 HB2 -0.92 0.26 0.11 -0.04 1.87 1.28 1p0wB1 LYS 187 HB3 -0.98 -0.06 0.03 -0.04 1.79 0.74 1p0wB1 LYS 187 HG2 -0.52 -0.10 0.01 -0.04 1.46 0.81 1p0wB1 LYS 187 HG3 -0.53 0.20 0.01 -0.04 1.46 1.10 1p0wB1 LYS 187 HD2 -1.28 0.04 0.00 -0.04 1.69 0.41 1p0wB1 LYS 187 HD3 -0.95 -0.04 -0.01 -0.04 1.68 0.64 1p0wB1 LYS 187 HE2 -0.56 -0.06 -0.06 -0.04 2.99 2.27 1p0wB1 LYS 187 HE3 -0.95 -0.01 -0.15 -0.04 2.99 1.84 1p0wB1 LEU 188 H -0.01 0.42 -0.53 -0.55 8.37 7.70 1p0wB1 LEU 188 HA 0.20 -0.00 0.38 -0.75 4.35 4.17 1p0wB1 LEU 188 HB2 0.06 0.47 0.18 -0.04 1.64 2.30 1p0wB1 LEU 188 HB3 0.06 -0.03 -0.08 -0.04 1.64 1.54 1p0wB1 LEU 188 HG 0.07 -0.07 -0.01 -0.04 1.64 1.59 1p0wB1 LEU 188 HD13 0.24 -0.03 -0.15 -0.04 0.93 0.95 1p0wB1 LEU 188 HD23 0.07 -0.02 0.05 -0.04 0.89 0.95 1p0wB1 GLN 189 H -0.02 0.37 -0.17 -0.55 8.47 8.11 1p0wB1 GLN 189 HA 0.02 0.14 0.78 -0.75 4.36 4.54 1p0wB1 GLN 189 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 1p0wB1 GLN 189 HB3 0.01 -0.05 0.18 -0.04 2.02 2.12 1p0wB1 GLN 189 HG2 0.02 0.03 -0.07 -0.04 2.40 2.34 1p0wB1 GLN 189 HG3 0.01 0.00 -0.03 -0.04 2.39 2.34 1p0wB1 GLN 189 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1p0wB1 GLN 189 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 1p0wB1 ARG 190 H -0.07 0.40 -0.43 -0.55 8.46 7.81 1p0wB1 ARG 190 HA -0.05 0.16 0.56 -0.75 4.34 4.25 1p0wB1 ARG 190 HB2 -0.24 0.15 0.08 -0.04 1.90 1.85 1p0wB1 ARG 190 HB3 -0.24 -0.05 0.08 -0.04 1.80 1.56 1p0wB1 ARG 190 HG2 -0.55 -0.05 0.00 -0.04 1.67 1.03 1p0wB1 ARG 190 HG3 -0.29 0.06 -0.11 -0.04 1.67 1.29 1p0wB1 ARG 190 HD2 -0.58 0.04 -0.04 -0.04 3.22 2.60 1p0wB1 ARG 190 HD3 -1.89 -0.09 -0.09 -0.04 3.22 1.10 1p0wB1 PRO 196 HA -0.01 0.02 0.27 -0.51 4.44 4.21 1p0wB1 PRO 196 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 1p0wB1 PRO 196 HB3 -0.02 0.05 0.08 -0.04 2.02 2.10 1p0wB1 PRO 196 HG2 -0.12 -0.07 0.13 -0.04 2.03 1.93 1p0wB1 PRO 196 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 1p0wB1 PRO 196 HD2 -0.08 -0.01 0.16 -0.04 3.68 3.70 1p0wB1 PRO 196 HD3 0.04 0.10 0.08 -0.04 3.65 3.83 1p0wB1 ALA 197 H -0.23 0.26 0.12 -0.55 8.40 8.01 1p0wB1 ALA 197 HA -0.11 0.12 0.57 -0.75 4.34 4.16 1p0wB1 ALA 197 HB3 -0.26 0.04 0.14 -0.04 1.41 1.29 1p0wB1 TYR 198 H -0.05 0.20 -0.50 -0.55 8.29 7.39 1p0wB1 TYR 198 HA -0.03 0.16 0.77 -0.75 4.56 4.71 1p0wB1 TYR 198 HB2 -0.03 0.07 -0.07 -0.04 3.06 2.99 1p0wB1 TYR 198 HB3 -0.05 0.01 0.07 -0.04 2.98 2.96 1p0wB1 TYR 198 HD2 -0.03 0.01 -0.23 -0.04 7.15 6.85 1p0wB1 TYR 198 HE2 -0.02 0.03 0.10 -0.04 6.85 6.91 1p0wB1 ASP 199 H 0.02 0.32 -0.14 -0.55 8.40 8.04 1p0wB1 ASP 199 HA 0.05 0.09 0.41 -0.75 4.63 4.42 1p0wB1 ASP 199 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1p0wB1 ASP 199 HB3 0.02 0.00 0.00 -0.04 2.70 2.69 1p0wB1 GLU 200 H 0.02 0.17 -0.21 -0.55 8.60 8.03 1p0wB1 GLU 200 HA 0.02 0.11 0.52 -0.75 4.29 4.19 1p0wB1 GLU 200 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1p0wB1 GLU 200 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 1p0wB1 GLU 200 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 1p0wB1 GLU 200 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 1p0wB1 ASN 201 H 0.06 0.08 -0.32 -0.55 8.53 7.80 1p0wB1 ASN 201 HA 0.04 0.04 0.32 -0.75 4.76 4.40 1p0wB1 ASN 201 HB2 0.07 0.19 0.17 -0.04 2.88 3.27 1p0wB1 ASN 201 HB3 -0.02 0.03 0.03 -0.04 2.79 2.78 1p0wB1 ASN 201 HD21 0.11 0.03 0.01 -0.04 7.03 7.14 1p0wB1 ASN 201 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1p0wB1 LYS 202 H 0.05 0.58 -0.12 -0.55 8.42 8.37 1p0wB1 LYS 202 HA 0.07 0.03 0.32 -0.75 4.32 3.98 1p0wB1 LYS 202 HB2 0.05 0.10 0.14 -0.04 1.87 2.11 1p0wB1 LYS 202 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.77 1p0wB1 LYS 202 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 1p0wB1 LYS 202 HG3 0.03 0.13 0.02 -0.04 1.46 1.60 1p0wB1 LYS 202 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1p0wB1 LYS 202 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1p0wB1 LYS 202 HE2 0.05 -0.07 -0.15 -0.04 2.99 2.78 1p0wB1 LYS 202 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 1p0wB1 ARG 203 H 0.05 0.47 -0.15 -0.55 8.46 8.27 1p0wB1 ARG 203 HA 0.05 0.04 0.48 -0.75 4.34 4.15 1p0wB1 GLN 204 H 0.05 0.76 -0.06 -0.55 8.47 8.67 1p0wB1 GLN 204 HA 0.02 -0.01 0.47 -0.75 4.36 4.09 1p0wB1 GLN 204 HB2 0.03 0.01 0.09 -0.04 2.15 2.23 1p0wB1 GLN 204 HB3 0.05 0.13 0.12 -0.04 2.02 2.29 1p0wB1 GLN 204 HG2 0.01 0.00 -0.04 -0.04 2.40 2.34 1p0wB1 GLN 204 HG3 0.02 -0.03 -0.15 -0.04 2.39 2.20 1p0wB1 GLN 204 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1p0wB1 GLN 204 HE22 -0.02 -0.11 0.12 -0.04 7.69 7.64 1p0wB1 PHE 205 H 0.19 0.56 -0.22 -0.55 8.34 8.32 1p0wB1 PHE 205 HA -0.05 -0.03 0.35 -0.75 4.62 4.14 1p0wB1 PHE 205 HB2 -0.03 0.06 0.09 -0.04 3.15 3.23 1p0wB1 PHE 205 HB3 -0.01 0.12 0.18 -0.04 3.06 3.31 1p0wB1 PHE 205 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.22 1p0wB1 PHE 205 HE2 0.14 0.05 -0.01 -0.04 7.38 7.53 1p0wB1 PHE 205 HZ 0.27 0.09 -0.03 -0.04 7.32 7.61 1p0wB1 GLN 206 H 0.11 0.57 -0.06 -0.55 8.47 8.54 1p0wB1 GLN 206 HA -0.09 0.01 0.38 -0.75 4.36 3.90 1p0wB1 GLN 206 HB2 0.03 0.11 0.17 -0.04 2.15 2.42 1p0wB1 GLN 206 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 1p0wB1 GLN 206 HG2 0.10 0.15 0.09 -0.04 2.40 2.70 1p0wB1 GLN 206 HG3 0.05 -0.04 0.03 -0.04 2.39 2.39 1p0wB1 GLN 206 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1p0wB1 GLN 206 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1p0wB1 GLU 207 H -0.01 0.51 -0.24 -0.55 8.60 8.32 1p0wB1 GLU 207 HA -0.03 -0.01 0.47 -0.75 4.29 3.96 1p0wB1 GLU 207 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 1p0wB1 GLU 207 HB3 -0.02 0.10 0.21 -0.04 1.99 2.25 1p0wB1 GLU 207 HG2 -0.04 -0.01 -0.27 -0.04 2.34 1.98 1p0wB1 GLU 207 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.24 1p0wB1 ASP 208 H -0.08 0.82 -0.01 -0.55 8.40 8.58 1p0wB1 ASP 208 HA -0.13 -0.07 0.47 -0.75 4.63 4.14 1p0wB1 ASP 208 HB2 -0.16 0.10 0.20 -0.04 2.71 2.81 1p0wB1 ASP 208 HB3 -0.24 0.04 0.08 -0.04 2.70 2.55 1p0wB1 ILE 209 H -0.25 0.71 -0.09 -0.55 8.25 8.08 1p0wB1 ILE 209 HA -0.19 -0.02 0.42 -0.75 4.18 3.63 1p0wB1 ILE 209 HB -0.18 0.13 0.19 -0.04 1.89 1.99 1p0wB1 ILE 209 HG12 -0.19 -0.04 0.00 -0.04 1.49 1.22 1p0wB1 ILE 209 HG13 -0.63 0.03 0.04 -0.04 1.21 0.60 1p0wB1 ILE 209 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1p0wB1 ILE 209 HD13 -0.43 -0.01 -0.09 -0.04 0.88 0.30 1p0wB1 LYS 210 H -0.08 0.54 -0.13 -0.55 8.42 8.19 1p0wB1 LYS 210 HA -0.03 -0.02 0.49 -0.75 4.32 3.99 1p0wB1 VAL 211 H -0.07 0.68 -0.06 -0.55 8.24 8.24 1p0wB1 VAL 211 HA 0.00 -0.02 0.39 -0.75 4.13 3.75 1p0wB1 VAL 211 HB -0.10 0.13 0.17 -0.04 2.12 2.27 1p0wB1 VAL 211 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1p0wB1 VAL 211 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 1p0wB1 MET 212 H -0.12 0.58 -0.12 -0.55 8.47 8.27 1p0wB1 MET 212 HA 0.10 -0.07 0.48 -0.75 4.52 4.28 1p0wB1 MET 212 HB2 -0.12 0.16 0.19 -0.04 2.15 2.34 1p0wB1 MET 212 HB3 -0.00 -0.05 -0.03 -0.04 2.03 1.91 1p0wB1 MET 212 HG2 -1.04 -0.09 0.04 -0.04 2.63 1.49 1p0wB1 MET 212 HG3 -0.45 0.11 0.00 -0.04 2.56 2.18 1p0wB1 MET 212 HE3 -0.52 0.02 -0.14 -0.04 2.10 1.42 1p0wB1 ASN 213 H -0.02 0.75 0.03 -0.55 8.53 8.75 1p0wB1 ASN 213 HA -0.04 -0.02 0.48 -0.75 4.76 4.43 1p0wB1 ASN 213 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 1p0wB1 ASN 213 HB3 -0.06 -0.08 0.02 -0.04 2.79 2.63 1p0wB1 ASN 213 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 1p0wB1 ASN 213 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.63 1p0wB1 ASP 214 H 0.00 0.70 -0.10 -0.55 8.40 8.45 1p0wB1 ASP 214 HA -0.01 -0.01 0.37 -0.75 4.63 4.23 1p0wB1 ASP 214 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 1p0wB1 ASP 214 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.60 1p0wB1 LEU 215 H 0.07 0.52 -0.13 -0.55 8.37 8.29 1p0wB1 LEU 215 HA 0.02 0.04 0.48 -0.75 4.35 4.12 1p0wB1 LEU 215 HB2 0.14 -0.01 0.11 -0.04 1.64 1.84 1p0wB1 LEU 215 HB3 0.19 0.12 0.17 -0.04 1.64 2.08 1p0wB1 LEU 215 HG -0.21 0.01 -0.34 -0.04 1.64 1.06 1p0wB1 LEU 215 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.79 1p0wB1 LEU 215 HD23 -0.23 -0.02 -0.05 -0.04 0.89 0.56 1p0wB1 VAL 216 H -0.00 0.54 -0.06 -0.55 8.24 8.17 1p0wB1 VAL 216 HA -0.21 0.02 0.47 -0.75 4.13 3.65 1p0wB1 VAL 216 HB -0.11 0.11 0.18 -0.04 2.12 2.25 1p0wB1 VAL 216 HG13 -0.29 0.00 -0.00 -0.04 0.97 0.64 1p0wB1 VAL 216 HG23 -0.22 0.02 0.04 -0.04 0.95 0.75 1p0wB1 ASP 217 H -0.06 0.82 0.00 -0.55 8.40 8.61 1p0wB1 ASP 217 HA -0.07 -0.04 0.40 -0.75 4.63 4.17 1p0wB1 ASP 217 HB2 -0.04 0.13 0.13 -0.04 2.71 2.89 1p0wB1 ASP 217 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.57 1p0wB1 LYS 218 H -0.03 0.55 -0.33 -0.55 8.42 8.06 1p0wB1 LYS 218 HA -0.01 -0.03 0.49 -0.75 4.32 4.02 1p0wB1 LYS 218 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 1p0wB1 LYS 218 HB3 -0.00 0.11 0.25 -0.04 1.79 2.11 1p0wB1 LYS 218 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 1p0wB1 LYS 218 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1p0wB1 ILE 219 H -0.03 0.64 0.01 -0.55 8.25 8.31 1p0wB1 ILE 219 HA 0.03 -0.00 0.40 -0.75 4.18 3.85 1p0wB1 ILE 219 HB 0.01 0.06 0.15 -0.04 1.89 2.07 1p0wB1 ILE 219 HG12 -0.07 0.38 0.13 -0.04 1.49 1.89 1p0wB1 ILE 219 HG13 0.01 -0.08 -0.02 -0.04 1.21 1.08 1p0wB1 ILE 219 HG23 0.21 -0.01 -0.06 -0.04 0.93 1.03 1p0wB1 ILE 219 HD13 0.06 -0.02 -0.01 -0.04 0.88 0.86 1p0wB1 ILE 220 H -0.04 0.63 -0.11 -0.55 8.25 8.18 1p0wB1 ILE 220 HA -0.01 0.02 0.54 -0.75 4.18 3.98 1p0wB1 ILE 220 HB -0.05 0.07 0.16 -0.04 1.89 2.03 1p0wB1 ILE 220 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.35 1p0wB1 ILE 220 HG13 -0.08 0.05 0.03 -0.04 1.21 1.16 1p0wB1 ILE 220 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1p0wB1 ILE 220 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.57 1p0wB1 ALA 221 H -0.02 0.65 -0.06 -0.55 8.40 8.42 1p0wB1 ALA 221 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 1p0wB1 ALA 221 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1p0wB1 ASP 222 H 0.01 0.77 -0.03 -0.55 8.40 8.60 1p0wB1 ASP 222 HA 0.01 -0.02 0.29 -0.75 4.63 4.15 1p0wB1 ASP 222 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1p0wB1 ASP 222 HB3 0.02 -0.05 0.01 -0.04 2.70 2.63 1p0wB1 ARG 223 H 0.01 0.55 -0.19 -0.55 8.46 8.28 1p0wB1 ARG 223 HA 0.01 -0.05 0.46 -0.75 4.34 4.00 1p0wB1 ARG 223 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 1p0wB1 ARG 223 HB3 0.01 0.13 0.15 -0.04 1.80 2.06 1p0wB1 ARG 223 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.46 1p0wB1 ARG 223 HG3 0.00 0.04 -0.20 -0.04 1.67 1.47 1p0wB1 ARG 223 HD2 -0.00 0.17 -0.09 -0.04 3.22 3.25 1p0wB1 ARG 223 HD3 0.00 -0.09 0.02 -0.04 3.22 3.11 1p0wB1 LYS 224 H 0.00 0.56 -0.07 -0.55 8.42 8.36 1p0wB1 LYS 224 HA 0.00 0.05 0.52 -0.75 4.32 4.14 1p0wB1 LYS 224 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 1p0wB1 LYS 224 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 1p0wB1 LYS 224 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 1p0wB1 LYS 224 HG3 -0.00 0.16 0.02 -0.04 1.46 1.59 1p0wB1 LYS 224 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1p0wB1 LYS 224 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.56 1p0wB1 LYS 224 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1p0wB1 LYS 224 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1p0wB1 ALA 225 H 0.00 0.52 -0.13 -0.55 8.40 8.25 1p0wB1 ALA 225 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1p0wB1 ALA 225 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1p0wB1 SER 226 H 0.00 0.32 -0.23 -0.55 8.46 8.01 1p0wB1 SER 226 HA -0.00 0.14 0.80 -0.75 4.49 4.67 1p0wB1 SER 226 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.91 1p0wB1 SER 226 HB3 -0.00 0.00 0.06 -0.04 3.93 3.96 1p0wB1 GLY 227 H -0.00 0.43 -0.09 -0.55 8.43 8.22 1p0wB1 GLY 227 HA2 -0.00 0.05 0.31 -0.51 4.01 3.85 1p0wB1 GLY 227 HA3 -0.00 0.05 0.47 -0.51 4.01 4.02 1p0wB1 GLU 228 H -0.01 -0.01 -0.40 -0.55 8.60 7.64 1p0wB1 GLU 228 HA -0.01 0.02 0.26 -0.75 4.29 3.81 1p0wB1 GLU 228 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 1p0wB1 GLU 228 HB3 -0.01 0.01 -0.16 -0.04 1.99 1.79 1p0wB1 GLN 229 H -0.02 0.15 0.22 -0.55 8.47 8.28 1p0wB1 GLN 229 HA -0.03 0.11 0.80 -0.75 4.36 4.49 1p0wB1 GLN 229 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.19 1p0wB1 GLN 229 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1p0wB1 GLN 229 HG2 -0.01 0.14 -0.03 -0.04 2.40 2.45 1p0wB1 GLN 229 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.31 1p0wB1 GLN 229 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.81 1p0wB1 GLN 229 HE22 -0.01 0.32 -0.21 -0.04 7.69 7.76 1p0wB1 SER 230 H -0.06 0.18 0.18 -0.55 8.46 8.21 1p0wB1 SER 230 HA -0.04 0.25 0.87 -0.75 4.49 4.82 1p0wB1 SER 230 HB2 -0.03 -0.01 -0.05 -0.04 3.95 3.81 1p0wB1 SER 230 HB3 -0.03 -0.10 0.09 -0.04 3.93 3.85 1p0wB1 ASP 231 H -0.03 0.16 0.12 -0.55 8.40 8.10 1p0wB1 ASP 231 HA -0.10 0.19 0.61 -0.75 4.63 4.57 1p0wB1 ASP 231 HB2 -0.01 -0.06 0.16 -0.04 2.71 2.77 1p0wB1 ASP 231 HB3 -0.05 0.17 0.29 -0.04 2.70 3.06 1p0wB1 ASP 232 H -0.08 -0.01 -0.56 -0.55 8.40 7.21 1p0wB1 ASP 232 HA 0.19 0.39 0.98 -0.75 4.63 5.43 1p0wB1 ASP 232 HB2 0.07 0.01 -0.39 -0.04 2.71 2.37 1p0wB1 ASP 232 HB3 0.04 0.04 -0.09 -0.04 2.70 2.65 1p0wB1 LEU 233 H 0.07 0.48 0.35 -0.55 8.37 8.72 1p0wB1 LEU 233 HA 0.21 0.06 0.51 -0.75 4.35 4.37 1p0wB1 LEU 233 HB2 0.09 0.11 0.29 -0.04 1.64 2.09 1p0wB1 LEU 233 HB3 0.15 -0.05 0.05 -0.04 1.64 1.75 1p0wB1 LEU 233 HG -0.20 0.07 0.10 -0.04 1.64 1.56 1p0wB1 LEU 233 HD13 -0.88 -0.02 -0.01 -0.04 0.93 -0.02 1p0wB1 LEU 233 HD23 -0.46 0.02 -0.00 -0.04 0.89 0.40 1p0wB1 LEU 234 H 0.10 0.42 -0.02 -0.55 8.37 8.33 1p0wB1 LEU 234 HA 0.08 0.02 0.48 -0.75 4.35 4.18 1p0wB1 LEU 234 HB2 0.11 0.06 0.18 -0.04 1.64 1.95 1p0wB1 LEU 234 HB3 0.08 -0.07 0.08 -0.04 1.64 1.69 1p0wB1 LEU 234 HG 0.03 0.04 -0.20 -0.04 1.64 1.46 1p0wB1 LEU 234 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1p0wB1 LEU 234 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 1p0wB1 THR 235 H -0.06 0.12 -0.33 -0.55 8.28 7.46 1p0wB1 THR 235 HA -0.02 0.10 0.32 -0.75 4.39 4.03 1p0wB1 THR 235 HB -0.27 0.18 0.17 -0.04 4.32 4.37 1p0wB1 THR 235 HG23 -0.06 0.03 0.01 -0.04 1.22 1.16 1p0wB1 HIS 236 H -0.22 0.29 -0.12 -0.55 8.41 7.81 1p0wB1 HIS 236 HA 0.00 0.01 0.35 -0.75 4.63 4.24 1p0wB1 HIS 236 HB2 0.02 0.12 0.17 -0.04 3.26 3.54 1p0wB1 HIS 236 HB3 0.01 -0.01 0.02 -0.04 3.20 3.17 1p0wB1 HIS 236 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1p0wB1 HIS 236 HE1 -0.12 0.02 -0.10 -0.04 7.75 7.50 1p0wB1 MET 237 H 0.12 0.52 -0.15 -0.55 8.47 8.41 1p0wB1 MET 237 HA 0.08 0.03 0.49 -0.75 4.52 4.37 1p0wB1 MET 237 HB2 0.07 0.07 0.12 -0.04 2.15 2.37 1p0wB1 MET 237 HB3 0.06 -0.09 0.02 -0.04 2.03 1.97 1p0wB1 MET 237 HG2 0.13 -0.03 -0.04 -0.04 2.63 2.64 1p0wB1 MET 237 HG3 0.17 0.15 0.01 -0.04 2.56 2.86 1p0wB1 MET 237 HE3 0.17 -0.01 -0.15 -0.04 2.10 2.07 1p0wB1 LEU 238 H 0.04 0.54 -0.08 -0.55 8.37 8.32 1p0wB1 LEU 238 HA 0.02 -0.01 0.52 -0.75 4.35 4.12 1p0wB1 LEU 238 HB2 0.01 0.09 0.16 -0.04 1.64 1.86 1p0wB1 LEU 238 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1p0wB1 LEU 238 HG 0.02 0.07 0.05 -0.04 1.64 1.74 1p0wB1 LEU 238 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1p0wB1 LEU 238 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1p0wB1 ASN 239 H 0.04 0.47 -0.12 -0.55 8.53 8.38 1p0wB1 ASN 239 HA 0.02 0.13 0.74 -0.75 4.76 4.90 1p0wB1 ASN 239 HB2 0.05 0.03 -0.02 -0.04 2.88 2.89 1p0wB1 ASN 239 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 1p0wB1 ASN 239 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1p0wB1 ASN 239 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.62 1p0wB1 GLY 240 H 0.04 0.31 -0.10 -0.55 8.43 8.14 1p0wB1 GLY 240 HA2 0.02 0.02 0.58 -0.51 4.01 4.12 1p0wB1 GLY 240 HA3 0.03 0.02 0.30 -0.51 4.01 3.84 1p0wB1 LYS 241 H 0.00 0.20 0.16 -0.55 8.42 8.23 1p0wB1 LYS 241 HA 0.01 0.17 0.67 -0.75 4.32 4.42 1p0wB1 LYS 241 HB2 0.00 -0.06 -0.06 -0.04 1.87 1.72 1p0wB1 LYS 241 HB3 0.00 0.02 -0.37 -0.04 1.79 1.41 1p0wB1 LYS 241 HG2 0.01 0.08 -0.23 -0.04 1.46 1.28 1p0wB1 LYS 241 HG3 0.01 0.13 -0.53 -0.04 1.46 1.03 1p0wB1 LYS 241 HD2 0.01 0.05 -0.12 -0.04 1.69 1.58 1p0wB1 LYS 241 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.52 1p0wB1 LYS 241 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 1p0wB1 LYS 241 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1p0wB1 ASP 242 H 0.00 0.82 0.12 -0.55 8.40 8.79 1p0wB1 ASP 242 HA -0.01 0.13 0.40 -0.75 4.63 4.39 1p0wB1 ASP 242 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1p0wB1 ASP 242 HB3 0.00 -0.04 0.22 -0.04 2.70 2.84 1p0wB1 PRO 243 HA 0.00 0.12 0.41 -0.51 4.44 4.46 1p0wB1 PRO 243 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1p0wB1 PRO 243 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1p0wB1 PRO 243 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1p0wB1 PRO 243 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 1p0wB1 PRO 243 HD2 -0.01 -0.01 0.18 -0.04 3.68 3.79 1p0wB1 PRO 243 HD3 -0.02 0.29 0.23 -0.04 3.65 4.11 1p0wB1 GLU 244 H 0.01 0.04 -0.25 -0.55 8.60 7.85 1p0wB1 GLU 244 HA 0.02 0.13 0.39 -0.75 4.29 4.07 1p0wB1 GLU 244 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1p0wB1 GLU 244 HB3 0.02 -0.09 0.09 -0.04 1.99 1.97 1p0wB1 GLU 244 HG2 0.03 0.01 -0.31 -0.04 2.34 2.03 1p0wB1 GLU 244 HG3 0.03 0.03 -0.08 -0.04 2.34 2.28 1p0wB1 THR 245 H 0.01 0.01 -0.02 -0.55 8.28 7.74 1p0wB1 THR 245 HA 0.02 0.20 0.73 -0.75 4.39 4.58 1p0wB1 THR 245 HB 0.02 0.04 0.07 -0.04 4.32 4.41 1p0wB1 THR 245 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 1p0wB1 GLY 246 H 0.01 0.48 -0.22 -0.55 8.43 8.15 1p0wB1 GLY 246 HA2 0.01 0.09 0.19 -0.51 4.01 3.79 1p0wB1 GLY 246 HA3 0.01 0.06 0.37 -0.51 4.01 3.95 1p0wB1 GLU 247 H 0.01 -0.10 -0.39 -0.55 8.60 7.58 1p0wB1 GLU 247 HA 0.01 0.24 0.79 -0.75 4.29 4.57 1p0wB1 GLU 247 HB2 0.01 -0.16 -0.04 -0.04 2.09 1.87 1p0wB1 GLU 247 HB3 0.01 0.14 0.02 -0.04 1.99 2.12 1p0wB1 GLU 247 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1p0wB1 GLU 247 HG3 0.01 0.11 -0.17 -0.04 2.34 2.25 1p0wB1 PRO 248 HA 0.01 0.19 0.74 -0.51 4.44 4.87 1p0wB1 PRO 248 HB2 0.01 0.16 0.10 -0.04 2.28 2.51 1p0wB1 PRO 248 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1p0wB1 PRO 248 HG2 0.01 -0.03 -0.10 -0.04 2.03 1.87 1p0wB1 PRO 248 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 1p0wB1 PRO 248 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 1p0wB1 PRO 248 HD3 0.01 0.20 0.25 -0.04 3.65 4.07 1p0wB1 LEU 249 H 0.02 0.28 0.15 -0.55 8.37 8.27 1p0wB1 LEU 249 HA 0.02 -0.02 0.61 -0.75 4.35 4.21 1p0wB1 LEU 249 HB2 0.02 0.12 0.02 -0.04 1.64 1.76 1p0wB1 LEU 249 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.50 1p0wB1 LEU 249 HG 0.02 0.07 0.01 -0.04 1.64 1.70 1p0wB1 LEU 249 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1p0wB1 LEU 249 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1p0wB1 ASP 250 H 0.02 0.03 0.17 -0.55 8.40 8.07 1p0wB1 ASP 250 HA 0.01 0.26 0.62 -0.75 4.63 4.76 1p0wB1 ASP 250 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 1p0wB1 ASP 250 HB3 0.02 0.14 0.11 -0.04 2.70 2.93 1p0wB1 ASP 251 H -0.01 0.23 0.16 -0.55 8.40 8.23 1p0wB1 ASP 251 HA -0.03 0.14 0.38 -0.75 4.63 4.37 1p0wB1 ASP 251 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 1p0wB1 ASP 251 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.61 1p0wB1 GLU 252 H -0.02 0.09 -0.15 -0.55 8.60 7.98 1p0wB1 GLU 252 HA -0.15 0.12 0.49 -0.75 4.29 4.01 1p0wB1 GLU 252 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 1p0wB1 GLU 252 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1p0wB1 GLU 252 HG2 -0.11 -0.03 -0.28 -0.04 2.34 1.88 1p0wB1 GLU 252 HG3 -0.18 0.04 0.02 -0.04 2.34 2.18 1p0wB1 ASN 253 H 0.02 0.08 -0.22 -0.55 8.53 7.86 1p0wB1 ASN 253 HA 0.19 0.04 0.43 -0.75 4.76 4.67 1p0wB1 ASN 253 HB2 0.07 -0.05 0.09 -0.04 2.88 2.95 1p0wB1 ASN 253 HB3 0.04 0.09 0.08 -0.04 2.79 2.95 1p0wB1 ASN 253 HD21 0.07 0.33 -0.08 -0.04 7.03 7.31 1p0wB1 ASN 253 HD22 0.13 -0.11 -0.06 -0.04 7.74 7.65 1p0wB1 ILE 254 H -0.02 0.59 -0.15 -0.55 8.25 8.12 1p0wB1 ILE 254 HA -0.03 -0.00 0.35 -0.75 4.18 3.75 1p0wB1 ILE 254 HB -0.04 0.09 0.07 -0.04 1.89 1.97 1p0wB1 ILE 254 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.34 1p0wB1 ILE 254 HG13 0.00 0.10 -0.19 -0.04 1.21 1.08 1p0wB1 ILE 254 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.74 1p0wB1 ILE 254 HD13 0.00 0.04 -0.21 -0.04 0.88 0.67 1p0wB1 ARG 255 H -0.13 0.47 -0.28 -0.55 8.46 7.97 1p0wB1 ARG 255 HA -0.19 -0.00 0.40 -0.75 4.34 3.79 1p0wB1 ARG 255 HB2 -0.18 -0.00 0.05 -0.04 1.90 1.73 1p0wB1 ARG 255 HB3 -0.32 0.21 0.18 -0.04 1.80 1.83 1p0wB1 ARG 255 HG2 -0.20 -0.07 -0.22 -0.04 1.67 1.14 1p0wB1 ARG 255 HG3 -0.17 -0.05 0.01 -0.04 1.67 1.42 1p0wB1 ARG 255 HD2 -0.87 0.05 -0.07 -0.04 3.22 2.29 1p0wB1 ARG 255 HD3 -0.28 0.01 -0.06 -0.04 3.22 2.84 1p0wB1 TYR 256 H -0.20 0.45 -0.08 -0.55 8.29 7.92 1p0wB1 TYR 256 HA -0.04 0.06 0.51 -0.75 4.56 4.34 1p0wB1 TYR 256 HB2 -0.04 0.06 0.09 -0.04 3.06 3.14 1p0wB1 TYR 256 HB3 -0.03 0.07 -0.02 -0.04 2.98 2.95 1p0wB1 TYR 256 HD2 -0.00 0.01 -0.14 -0.04 7.15 6.98 1p0wB1 TYR 256 HE2 0.01 0.05 -0.13 -0.04 6.85 6.74 1p0wB1 GLN 257 H -0.06 0.62 -0.18 -0.55 8.47 8.31 1p0wB1 GLN 257 HA -0.27 -0.12 0.51 -0.75 4.36 3.72 1p0wB1 GLN 257 HB2 -0.22 0.17 0.10 -0.04 2.15 2.16 1p0wB1 GLN 257 HB3 -0.41 -0.05 0.02 -0.04 2.02 1.54 1p0wB1 GLN 257 HG2 -0.02 0.32 -0.03 -0.04 2.40 2.63 1p0wB1 GLN 257 HG3 0.00 0.00 -0.04 -0.04 2.39 2.31 1p0wB1 GLN 257 HE21 0.03 0.04 0.01 -0.04 6.97 7.02 1p0wB1 GLN 257 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1p0wB1 ILE 258 H -0.27 0.55 -0.10 -0.55 8.25 7.88 1p0wB1 ILE 258 HA -0.37 0.00 0.48 -0.75 4.18 3.54 1p0wB1 ILE 258 HB -0.32 0.11 0.19 -0.04 1.89 1.84 1p0wB1 ILE 258 HG12 -0.10 -0.03 -0.03 -0.04 1.49 1.29 1p0wB1 ILE 258 HG13 -0.16 0.07 0.04 -0.04 1.21 1.12 1p0wB1 ILE 258 HG23 -0.73 -0.02 -0.16 -0.04 0.93 -0.02 1p0wB1 ILE 258 HD13 -0.28 -0.01 -0.05 -0.04 0.88 0.50 1p0wB1 ILE 259 H -0.10 0.68 -0.02 -0.55 8.25 8.26 1p0wB1 ILE 259 HA 0.14 -0.03 0.39 -0.75 4.18 3.92 1p0wB1 ILE 259 HB 0.13 0.13 0.15 -0.04 1.89 2.26 1p0wB1 ILE 259 HG12 0.23 -0.08 -0.00 -0.04 1.49 1.59 1p0wB1 ILE 259 HG13 0.01 0.01 0.06 -0.04 1.21 1.25 1p0wB1 ILE 259 HG23 0.25 0.01 -0.18 -0.04 0.93 0.97 1p0wB1 ILE 259 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 1p0wB1 THR 260 H -0.06 0.70 -0.19 -0.55 8.28 8.18 1p0wB1 THR 260 HA 0.06 -0.04 0.49 -0.75 4.39 4.15 1p0wB1 THR 260 HB -0.19 0.13 0.28 -0.04 4.32 4.50 1p0wB1 THR 260 HG23 0.08 -0.08 -0.04 -0.04 1.22 1.14 1p0wB1 PHE 261 H -0.30 0.64 -0.12 -0.55 8.34 8.01 1p0wB1 PHE 261 HA -0.03 -0.05 0.15 -0.75 4.62 3.94 1p0wB1 PHE 261 HB2 0.03 0.11 0.12 -0.04 3.15 3.37 1p0wB1 PHE 261 HB3 -0.03 -0.07 0.03 -0.04 3.06 2.95 1p0wB1 PHE 261 HD2 0.02 -0.07 -0.01 -0.04 7.28 7.18 1p0wB1 PHE 261 HE2 0.09 -0.03 -0.06 -0.04 7.38 7.34 1p0wB1 PHE 261 HZ 0.18 0.01 -0.07 -0.04 7.32 7.40 1p0wB1 LEU 262 H 0.16 0.45 -0.26 -0.55 8.37 8.17 1p0wB1 LEU 262 HA 0.19 -0.02 0.40 -0.75 4.35 4.16 1p0wB1 LEU 262 HB2 0.18 0.22 0.19 -0.04 1.64 2.19 1p0wB1 LEU 262 HB3 0.13 -0.08 0.00 -0.04 1.64 1.66 1p0wB1 LEU 262 HG 0.26 0.03 -0.04 -0.04 1.64 1.85 1p0wB1 LEU 262 HD13 0.30 -0.00 -0.07 -0.04 0.93 1.11 1p0wB1 LEU 262 HD23 0.33 -0.03 -0.02 -0.04 0.89 1.13 1p0wB1 ILE 263 H 0.12 0.69 0.03 -0.55 8.25 8.55 1p0wB1 ILE 263 HA 0.20 -0.00 0.42 -0.75 4.18 4.04 1p0wB1 ILE 263 HB 0.24 -0.06 0.12 -0.04 1.89 2.14 1p0wB1 ILE 263 HG12 0.19 -0.02 -0.01 -0.04 1.49 1.60 1p0wB1 ILE 263 HG13 0.00 0.08 -0.07 -0.04 1.21 1.19 1p0wB1 ILE 263 HG23 0.30 0.06 -0.02 -0.04 0.93 1.22 1p0wB1 ILE 263 HD13 0.27 -0.02 -0.09 -0.04 0.88 1.01 1p0wB1 ALA 264 H -0.04 0.78 -0.03 -0.55 8.40 8.56 1p0wB1 ALA 264 HA -0.39 0.05 0.31 -0.75 4.34 3.56 1p0wB1 ALA 264 HB3 -0.52 -0.01 0.02 -0.04 1.41 0.86 1p0wB1 GLY 265 H 0.08 0.51 -0.18 -0.55 8.43 8.29 1p0wB1 GLY 265 HA2 0.08 0.06 0.72 -0.51 4.01 4.35 1p0wB1 GLY 265 HA3 0.09 0.08 0.26 -0.51 4.01 3.93 1p0wB1 HIS 266 H 0.30 0.65 0.00 -0.55 8.41 8.82 1p0wB1 HIS 266 HA 0.10 0.03 0.37 -0.75 4.63 4.38 1p0wB1 HIS 266 HB2 0.07 -0.08 0.03 -0.04 3.26 3.24 1p0wB1 HIS 266 HB3 0.09 0.10 0.15 -0.04 3.20 3.50 1p0wB1 HIS 266 HD2 0.03 -0.03 -0.08 -0.04 6.97 6.84 1p0wB1 HIS 266 HE1 0.07 0.01 0.03 -0.04 7.75 7.81 1p0wB1 GLU 267 H -0.71 0.25 -0.04 -0.55 8.60 7.56 1p0wB1 GLU 267 HA -0.18 0.11 0.71 -0.75 4.29 4.18 1p0wB1 GLU 267 HB2 -0.44 0.05 0.05 -0.04 2.09 1.71 1p0wB1 GLU 267 HB3 -0.13 0.06 -0.10 -0.04 1.99 1.78 1p0wB1 GLU 267 HG2 -0.13 -0.01 0.01 -0.04 2.34 2.17 1p0wB1 GLU 267 HG3 -0.49 -0.03 -0.08 -0.04 2.34 1.69 1p0wB1 THR 268 H -0.05 0.18 -0.20 -0.55 8.28 7.67 1p0wB1 THR 268 HA 0.04 0.13 0.46 -0.75 4.39 4.26 1p0wB1 THR 268 HB 0.07 -0.03 -0.08 -0.04 4.32 4.24 1p0wB1 THR 268 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1p0wB1 THR 269 H 0.09 0.41 -0.26 -0.55 8.28 7.97 1p0wB1 THR 269 HA 0.16 0.06 0.49 -0.75 4.39 4.35 1p0wB1 THR 269 HB 0.15 0.10 0.09 -0.04 4.32 4.62 1p0wB1 THR 269 HG23 0.19 -0.02 -0.01 -0.04 1.22 1.35 1p0wB1 SER 270 H 0.06 0.43 -0.11 -0.55 8.46 8.29 1p0wB1 SER 270 HA 0.09 0.05 0.41 -0.75 4.49 4.29 1p0wB1 SER 270 HB2 0.06 -0.08 -0.16 -0.04 3.95 3.73 1p0wB1 SER 270 HB3 0.07 0.08 -0.29 -0.04 3.93 3.75 1p0wB1 GLY 271 H 0.05 0.63 -0.22 -0.55 8.43 8.34 1p0wB1 GLY 271 HA2 -0.02 -0.08 0.51 -0.51 4.01 3.90 1p0wB1 GLY 271 HA3 0.11 0.31 0.37 -0.51 4.01 4.28 1p0wB1 LEU 272 H 0.15 0.43 -0.23 -0.55 8.37 8.17 1p0wB1 LEU 272 HA 0.27 0.08 0.47 -0.75 4.35 4.42 1p0wB1 LEU 272 HB2 0.12 0.01 0.11 -0.04 1.64 1.84 1p0wB1 LEU 272 HB3 0.15 0.10 0.20 -0.04 1.64 2.05 1p0wB1 LEU 272 HG 0.16 -0.02 -0.33 -0.04 1.64 1.42 1p0wB1 LEU 272 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.01 1p0wB1 LEU 272 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 1p0wB1 LEU 273 H 0.14 0.49 -0.11 -0.55 8.37 8.34 1p0wB1 LEU 273 HA 0.14 0.02 0.36 -0.75 4.35 4.12 1p0wB1 LEU 273 HB2 0.11 0.11 0.15 -0.04 1.64 1.97 1p0wB1 LEU 273 HB3 0.12 -0.05 -0.01 -0.04 1.64 1.67 1p0wB1 LEU 273 HG 0.12 0.01 0.06 -0.04 1.64 1.79 1p0wB1 LEU 273 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.94 1p0wB1 LEU 273 HD23 0.10 0.00 0.06 -0.04 0.89 1.01 1p0wB1 SER 274 H 0.09 0.45 -0.33 -0.55 8.46 8.12 1p0wB1 SER 274 HA 0.14 -0.03 0.25 -0.75 4.49 4.10 1p0wB1 SER 274 HB2 -0.15 0.11 0.18 -0.04 3.95 4.05 1p0wB1 SER 274 HB3 -0.04 -0.06 -0.00 -0.04 3.93 3.79 1p0wB1 PHE 275 H 0.10 0.76 0.01 -0.55 8.34 8.66 1p0wB1 PHE 275 HA -0.10 -0.02 0.49 -0.75 4.62 4.22 1p0wB1 PHE 275 HB2 0.15 0.15 0.15 -0.04 3.15 3.55 1p0wB1 PHE 275 HB3 0.31 -0.01 -0.01 -0.04 3.06 3.31 1p0wB1 PHE 275 HD2 -0.09 0.03 -0.07 -0.04 7.28 7.10 1p0wB1 PHE 275 HE2 -0.37 -0.01 -0.31 -0.04 7.38 6.65 1p0wB1 PHE 275 HZ -0.37 -0.06 -0.29 -0.04 7.32 6.55 1p0wB1 ALA 276 H 0.25 0.52 -0.35 -0.55 8.40 8.28 1p0wB1 ALA 276 HA 0.30 0.03 0.30 -0.75 4.34 4.22 1p0wB1 ALA 276 HB3 0.19 0.01 0.01 -0.04 1.41 1.58 1p0wB1 LEU 277 H 0.14 0.53 -0.11 -0.55 8.37 8.38 1p0wB1 LEU 277 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1p0wB1 LEU 277 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 1p0wB1 LEU 277 HB3 0.23 0.07 0.07 -0.04 1.64 1.97 1p0wB1 LEU 277 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 1p0wB1 LEU 277 HD13 -0.62 -0.01 -0.04 -0.04 0.93 0.22 1p0wB1 LEU 277 HD23 -0.27 -0.01 -0.12 -0.04 0.89 0.44 1p0wB1 TYR 278 H 0.02 0.64 -0.18 -0.55 8.29 8.22 1p0wB1 TYR 278 HA -0.63 -0.04 0.41 -0.75 4.56 3.55 1p0wB1 TYR 278 HB2 -1.30 -0.05 0.07 -0.04 3.06 1.74 1p0wB1 TYR 278 HB3 -0.51 0.13 0.18 -0.04 2.98 2.74 1p0wB1 TYR 278 HD2 -1.05 0.02 -0.08 -0.04 7.15 6.00 1p0wB1 TYR 278 HE2 -0.36 0.06 -0.07 -0.04 6.85 6.44 1p0wB1 PHE 279 H -0.06 0.71 -0.09 -0.55 8.34 8.35 1p0wB1 PHE 279 HA -0.53 0.02 0.35 -0.75 4.62 3.70 1p0wB1 PHE 279 HB2 -0.72 0.09 0.10 -0.04 3.15 2.58 1p0wB1 PHE 279 HB3 -2.17 -0.07 -0.04 -0.04 3.06 0.74 1p0wB1 PHE 279 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.14 1p0wB1 PHE 279 HE2 0.30 0.02 -0.03 -0.04 7.38 7.63 1p0wB1 PHE 279 HZ 0.44 0.03 -0.07 -0.04 7.32 7.68 1p0wB1 LEU 280 H -0.05 0.62 -0.17 -0.55 8.37 8.21 1p0wB1 LEU 280 HA 0.04 -0.00 0.48 -0.75 4.35 4.12 1p0wB1 LEU 280 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 1p0wB1 LEU 280 HB3 0.09 -0.09 0.01 -0.04 1.64 1.60 1p0wB1 LEU 280 HG 0.10 0.31 0.02 -0.04 1.64 2.02 1p0wB1 LEU 280 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.89 1p0wB1 LEU 280 HD23 0.24 -0.03 -0.16 -0.04 0.89 0.90 1p0wB1 VAL 281 H -0.05 0.63 -0.06 -0.55 8.24 8.21 1p0wB1 VAL 281 HA 0.04 0.04 0.37 -0.75 4.13 3.82 1p0wB1 VAL 281 HB 0.07 -0.11 0.07 -0.04 2.12 2.11 1p0wB1 VAL 281 HG13 0.08 0.03 -0.06 -0.04 0.97 0.99 1p0wB1 VAL 281 HG23 0.08 0.03 -0.03 -0.04 0.95 0.99 1p0wB1 LYS 282 H -0.25 0.43 -0.39 -0.55 8.42 7.66 1p0wB1 LYS 282 HA -0.12 0.04 0.60 -0.75 4.32 4.10 1p0wB1 LYS 282 HB2 -0.33 0.09 0.02 -0.04 1.87 1.61 1p0wB1 LYS 282 HB3 -0.16 -0.07 0.11 -0.04 1.79 1.62 1p0wB1 LYS 282 HG2 -0.88 0.20 0.02 -0.04 1.46 0.76 1p0wB1 LYS 282 HG3 -0.90 -0.06 -0.02 -0.04 1.46 0.44 1p0wB1 LYS 282 HD2 -0.12 -0.02 0.05 -0.04 1.69 1.56 1p0wB1 LYS 282 HD3 -0.14 -0.03 -0.08 -0.04 1.68 1.38 1p0wB1 LYS 282 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.81 1p0wB1 LYS 282 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1p0wB1 ASN 283 H -0.04 0.36 -0.50 -0.55 8.53 7.80 1p0wB1 ASN 283 HA 0.02 0.11 0.68 -0.75 4.76 4.82 1p0wB1 ASN 283 HB2 0.12 0.09 0.27 -0.04 2.88 3.32 1p0wB1 ASN 283 HB3 0.17 -0.19 0.22 -0.04 2.79 2.94 1p0wB1 ASN 283 HD21 0.14 -0.06 -0.03 -0.04 7.03 7.04 1p0wB1 ASN 283 HD22 -0.05 0.52 0.03 -0.04 7.74 8.21 1p0wB1 PRO 284 HA 0.05 0.11 0.43 -0.51 4.44 4.53 1p0wB1 PRO 284 HB2 -0.12 -0.02 0.07 -0.04 2.28 2.17 1p0wB1 PRO 284 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1p0wB1 PRO 284 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 1p0wB1 PRO 284 HG3 -0.01 0.15 0.10 -0.04 2.03 2.23 1p0wB1 PRO 284 HD2 -0.09 0.07 0.07 -0.04 3.68 3.69 1p0wB1 PRO 284 HD3 -0.03 0.23 -0.38 -0.04 3.65 3.43 1p0wB1 HIS 285 H -0.04 0.16 -0.20 -0.55 8.41 7.78 1p0wB1 HIS 285 HA 0.06 0.08 0.47 -0.75 4.63 4.48 1p0wB1 HIS 285 HB2 0.07 0.02 0.04 -0.04 3.26 3.35 1p0wB1 HIS 285 HB3 0.05 0.01 -0.01 -0.04 3.20 3.21 1p0wB1 HIS 285 HD2 0.04 0.02 0.02 -0.04 6.97 7.01 1p0wB1 HIS 285 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 1p0wB1 VAL 286 H 0.20 0.34 -0.11 -0.55 8.24 8.12 1p0wB1 VAL 286 HA 0.25 0.02 0.65 -0.75 4.13 4.29 1p0wB1 VAL 286 HB 0.28 0.23 0.22 -0.04 2.12 2.81 1p0wB1 VAL 286 HG13 0.46 -0.02 -0.05 -0.04 0.97 1.31 1p0wB1 VAL 286 HG23 0.28 -0.00 0.07 -0.04 0.95 1.25 1p0wB1 LEU 287 H 0.16 0.56 0.04 -0.55 8.37 8.58 1p0wB1 LEU 287 HA 0.18 -0.02 0.36 -0.75 4.35 4.11 1p0wB1 LEU 287 HB2 0.11 0.23 0.04 -0.04 1.64 1.98 1p0wB1 LEU 287 HB3 0.12 0.10 0.13 -0.04 1.64 1.95 1p0wB1 LEU 287 HG 0.16 -0.06 0.00 -0.04 1.64 1.69 1p0wB1 LEU 287 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.87 1p0wB1 LEU 287 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.92 1p0wB1 GLN 288 H 0.14 0.52 -0.19 -0.55 8.47 8.40 1p0wB1 GLN 288 HA 0.09 0.05 0.40 -0.75 4.36 4.15 1p0wB1 GLN 288 HB2 0.12 0.07 0.14 -0.04 2.15 2.43 1p0wB1 GLN 288 HB3 0.10 0.06 0.12 -0.04 2.02 2.27 1p0wB1 GLN 288 HG2 0.04 -0.03 -0.20 -0.04 2.40 2.16 1p0wB1 GLN 288 HG3 0.06 0.00 0.03 -0.04 2.39 2.44 1p0wB1 GLN 288 HE21 0.10 -0.03 -0.01 -0.04 6.97 6.99 1p0wB1 GLN 288 HE22 0.12 0.04 0.00 -0.04 7.69 7.81 1p0wB1 LYS 289 H 0.07 0.45 -0.13 -0.55 8.42 8.25 1p0wB1 LYS 289 HA -0.07 0.01 0.54 -0.75 4.32 4.04 1p0wB1 LYS 289 HB2 -0.11 0.04 0.18 -0.04 1.87 1.93 1p0wB1 LYS 289 HB3 -0.14 0.10 0.20 -0.04 1.79 1.90 1p0wB1 LYS 289 HG2 -1.18 -0.05 -0.11 -0.04 1.46 0.08 1p0wB1 LYS 289 HG3 -0.35 -0.03 0.06 -0.04 1.46 1.11 1p0wB1 LYS 289 HD2 -0.21 0.01 0.03 -0.04 1.69 1.48 1p0wB1 LYS 289 HD3 -0.37 0.01 0.02 -0.04 1.68 1.29 1p0wB1 LYS 289 HE2 -0.76 -0.04 -0.02 -0.04 2.99 2.13 1p0wB1 LYS 289 HE3 -0.23 0.01 -0.00 -0.04 2.99 2.72 1p0wB1 ALA 290 H 0.18 0.65 -0.16 -0.55 8.40 8.53 1p0wB1 ALA 290 HA 0.29 -0.09 0.38 -0.75 4.34 4.16 1p0wB1 ALA 290 HB3 0.29 0.02 0.03 -0.04 1.41 1.71 1p0wB1 ALA 291 H 0.13 0.68 -0.03 -0.55 8.40 8.62 1p0wB1 ALA 291 HA 0.11 0.00 0.39 -0.75 4.34 4.08 1p0wB1 ALA 291 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 1p0wB1 GLU 292 H 0.04 0.55 -0.21 -0.55 8.60 8.43 1p0wB1 GLU 292 HA 0.01 0.05 0.52 -0.75 4.29 4.12 1p0wB1 GLU 292 HB2 -0.02 0.09 0.19 -0.04 2.09 2.31 1p0wB1 GLU 292 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 1p0wB1 GLU 292 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1p0wB1 GLU 292 HG3 0.02 0.19 0.09 -0.04 2.34 2.60 1p0wB1 GLU 293 H 0.03 0.50 -0.12 -0.55 8.60 8.46 1p0wB1 GLU 293 HA 0.02 0.01 0.51 -0.75 4.29 4.08 1p0wB1 GLU 293 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 1p0wB1 GLU 293 HB3 0.10 0.13 0.20 -0.04 1.99 2.38 1p0wB1 GLU 293 HG2 0.06 0.05 -0.25 -0.04 2.34 2.16 1p0wB1 GLU 293 HG3 0.05 0.04 0.08 -0.04 2.34 2.47 1p0wB1 ALA 294 H 0.06 0.56 -0.11 -0.55 8.40 8.36 1p0wB1 ALA 294 HA 0.04 -0.09 0.29 -0.75 4.34 3.82 1p0wB1 ALA 294 HB3 0.06 0.05 0.05 -0.04 1.41 1.54 1p0wB1 ALA 295 H 0.01 0.60 -0.16 -0.55 8.40 8.31 1p0wB1 ALA 295 HA -0.03 0.07 0.44 -0.75 4.34 4.06 1p0wB1 ALA 295 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1p0wB1 ARG 296 H 0.01 0.48 -0.17 -0.55 8.46 8.22 1p0wB1 ARG 296 HA -0.00 0.02 0.45 -0.75 4.34 4.06 1p0wB1 ARG 296 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 1p0wB1 ARG 296 HB3 0.01 0.05 0.19 -0.04 1.80 2.00 1p0wB1 ARG 296 HG2 0.00 -0.01 -0.21 -0.04 1.67 1.42 1p0wB1 ARG 296 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1p0wB1 ARG 296 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.11 1p0wB1 ARG 296 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1p0wB1 VAL 297 H 0.01 0.61 -0.11 -0.55 8.24 8.20 1p0wB1 VAL 297 HA 0.01 0.05 0.71 -0.75 4.13 4.14 1p0wB1 VAL 297 HB 0.02 0.08 0.04 -0.04 2.12 2.22 1p0wB1 VAL 297 HG13 0.01 -0.05 -0.17 -0.04 0.97 0.72 1p0wB1 VAL 297 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.89 1p0wB1 LEU 298 H 0.00 0.74 -0.02 -0.55 8.37 8.55 1p0wB1 LEU 298 HA 0.01 -0.11 0.59 -0.75 4.35 4.09 1p0wB1 LEU 298 HB2 -0.01 0.21 0.16 -0.04 1.64 1.96 1p0wB1 LEU 298 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1p0wB1 LEU 298 HG 0.02 0.04 0.02 -0.04 1.64 1.67 1p0wB1 LEU 298 HD13 0.04 -0.00 -0.15 -0.04 0.93 0.77 1p0wB1 LEU 298 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 1p0wB1 VAL 299 H 0.01 0.31 0.03 -0.55 8.24 8.04 1p0wB1 VAL 299 HA -0.01 0.23 0.51 -0.75 4.13 4.10 1p0wB1 VAL 299 HB -0.00 -0.07 0.08 -0.04 2.12 2.09 1p0wB1 VAL 299 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.83 1p0wB1 VAL 299 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1p0wB1 ASP 300 H 0.02 -0.01 -0.20 -0.55 8.40 7.66 1p0wB1 ASP 300 HA 0.01 0.18 0.72 -0.75 4.63 4.79 1p0wB1 ASP 300 HB2 0.03 0.12 -0.05 -0.04 2.71 2.77 1p0wB1 ASP 300 HB3 0.03 -0.05 0.10 -0.04 2.70 2.73 1p0wB1 PRO 301 HA 0.04 0.23 0.37 -0.51 4.44 4.57 1p0wB1 PRO 301 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 1p0wB1 PRO 301 HB3 0.02 -0.20 0.06 -0.04 2.02 1.86 1p0wB1 PRO 301 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1p0wB1 PRO 301 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1p0wB1 PRO 301 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1p0wB1 PRO 301 HD3 0.02 0.20 0.23 -0.04 3.65 4.05 1p0wB1 VAL 302 H 0.04 0.14 -0.22 -0.55 8.24 7.65 1p0wB1 VAL 302 HA 0.06 0.21 0.60 -0.75 4.13 4.24 1p0wB1 VAL 302 HB 0.03 -0.17 -0.21 -0.04 2.12 1.73 1p0wB1 VAL 302 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 1p0wB1 VAL 302 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1p0wB1 PRO 303 HA 0.07 0.01 0.37 -0.51 4.44 4.38 1p0wB1 PRO 303 HB2 0.15 -0.01 -0.06 -0.04 2.28 2.32 1p0wB1 PRO 303 HB3 0.06 0.03 0.02 -0.04 2.02 2.09 1p0wB1 PRO 303 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 1p0wB1 PRO 303 HG3 0.06 0.13 -0.01 -0.04 2.03 2.18 1p0wB1 PRO 303 HD2 0.05 0.04 0.14 -0.04 3.68 3.87 1p0wB1 PRO 303 HD3 0.07 0.22 0.14 -0.04 3.65 4.04 1p0wB1 SER 304 H 0.06 0.09 0.19 -0.55 8.46 8.25 1p0wB1 SER 304 HA 0.10 0.23 0.77 -0.75 4.49 4.84 1p0wB1 SER 304 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 1p0wB1 SER 304 HB3 0.04 0.15 0.12 -0.04 3.93 4.20 1p0wB1 TYR 305 H -0.24 0.21 0.15 -0.55 8.29 7.86 1p0wB1 TYR 305 HA -0.42 0.12 0.39 -0.75 4.56 3.89 1p0wB1 TYR 305 HB2 -0.51 0.07 0.13 -0.04 3.06 2.71 1p0wB1 TYR 305 HB3 -0.23 -0.03 0.16 -0.04 2.98 2.84 1p0wB1 TYR 305 HD2 -0.18 -0.00 -0.16 -0.04 7.15 6.77 1p0wB1 TYR 305 HE2 -0.17 0.02 -0.09 -0.04 6.85 6.57 1p0wB1 LYS 306 H 0.05 0.08 -0.09 -0.55 8.42 7.90 1p0wB1 LYS 306 HA -0.09 0.11 0.42 -0.75 4.32 4.00 1p0wB1 LYS 306 HB2 0.03 -0.05 0.09 -0.04 1.87 1.89 1p0wB1 LYS 306 HB3 0.01 0.09 -0.11 -0.04 1.79 1.74 1p0wB1 LYS 306 HG2 0.05 0.05 0.03 -0.04 1.46 1.54 1p0wB1 LYS 306 HG3 0.15 -0.03 0.02 -0.04 1.46 1.55 1p0wB1 LYS 306 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 1p0wB1 LYS 306 HD3 0.03 0.04 -0.00 -0.04 1.68 1.71 1p0wB1 LYS 306 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1p0wB1 LYS 306 HE3 0.04 0.02 -0.00 -0.04 2.99 3.02 1p0wB1 GLN 307 H -0.03 -0.02 -0.31 -0.55 8.47 7.56 1p0wB1 GLN 307 HA -0.02 0.11 0.45 -0.75 4.36 4.15 1p0wB1 GLN 307 HB2 0.01 -0.10 0.14 -0.04 2.15 2.16 1p0wB1 GLN 307 HB3 0.01 0.10 -0.08 -0.04 2.02 2.01 1p0wB1 GLN 307 HG2 0.01 0.23 0.08 -0.04 2.40 2.68 1p0wB1 GLN 307 HG3 0.00 -0.11 0.04 -0.04 2.39 2.28 1p0wB1 GLN 307 HE21 0.02 -0.03 0.06 -0.04 6.97 6.97 1p0wB1 GLN 307 HE22 0.01 0.08 0.07 -0.04 7.69 7.81 1p0wB1 VAL 308 H -0.07 0.42 -0.22 -0.55 8.24 7.81 1p0wB1 VAL 308 HA -0.05 0.04 0.30 -0.75 4.13 3.67 1p0wB1 VAL 308 HB -0.13 0.11 0.13 -0.04 2.12 2.19 1p0wB1 VAL 308 HG13 -0.38 -0.00 -0.14 -0.04 0.97 0.41 1p0wB1 VAL 308 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1p0wB1 LYS 309 H -0.20 0.37 -0.27 -0.55 8.42 7.77 1p0wB1 LYS 309 HA -0.07 0.02 0.30 -0.75 4.32 3.82 1p0wB1 LYS 309 HB2 -0.18 0.14 0.17 -0.04 1.87 1.95 1p0wB1 LYS 309 HB3 -0.07 -0.02 0.04 -0.04 1.79 1.69 1p0wB1 LYS 309 HG2 -0.18 -0.05 -0.00 -0.04 1.46 1.18 1p0wB1 LYS 309 HG3 -0.09 -0.02 0.02 -0.04 1.46 1.33 1p0wB1 LYS 309 HD2 -0.95 0.23 0.02 -0.04 1.69 0.95 1p0wB1 LYS 309 HD3 -0.60 -0.06 -0.04 -0.04 1.68 0.95 1p0wB1 LYS 309 HE2 -0.05 0.04 -0.19 -0.04 2.99 2.76 1p0wB1 LYS 309 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.88 1p0wB1 GLN 310 H -0.04 0.36 -0.40 -0.55 8.47 7.84 1p0wB1 GLN 310 HA 0.00 0.06 0.48 -0.75 4.36 4.16 1p0wB1 GLN 310 HB2 -0.00 0.12 0.11 -0.04 2.15 2.33 1p0wB1 GLN 310 HB3 0.01 -0.06 0.15 -0.04 2.02 2.08 1p0wB1 GLN 310 HG2 -0.02 0.17 0.01 -0.04 2.40 2.52 1p0wB1 GLN 310 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.31 1p0wB1 GLN 310 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1p0wB1 GLN 310 HE22 0.01 -0.00 0.05 -0.04 7.69 7.71 1p0wB1 LEU 311 H -0.01 0.56 -0.46 -0.55 8.37 7.92 1p0wB1 LEU 311 HA 0.04 0.08 0.64 -0.75 4.35 4.36 1p0wB1 LEU 311 HB2 0.01 0.19 0.20 -0.04 1.64 2.00 1p0wB1 LEU 311 HB3 0.05 -0.20 0.15 -0.04 1.64 1.60 1p0wB1 LEU 311 HG 0.00 0.19 -0.03 -0.04 1.64 1.76 1p0wB1 LEU 311 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1p0wB1 LEU 311 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 1p0wB1 LYS 312 H 0.05 0.53 -0.17 -0.55 8.42 8.29 1p0wB1 LYS 312 HA 0.05 0.10 0.25 -0.75 4.32 3.97 1p0wB1 LYS 312 HB2 0.05 0.08 0.07 -0.04 1.87 2.02 1p0wB1 LYS 312 HB3 0.08 -0.03 0.13 -0.04 1.79 1.93 1p0wB1 LYS 312 HG2 0.10 -0.04 -0.30 -0.04 1.46 1.18 1p0wB1 LYS 312 HG3 0.06 0.01 -0.02 -0.04 1.46 1.47 1p0wB1 LYS 312 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 1p0wB1 LYS 312 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1p0wB1 LYS 312 HE2 0.05 -0.03 0.03 -0.04 2.99 3.01 1p0wB1 LYS 312 HE3 0.08 -0.07 -0.01 -0.04 2.99 2.96 1p0wB1 TYR 313 H 0.19 0.16 -0.02 -0.55 8.29 8.08 1p0wB1 TYR 313 HA 0.04 0.09 0.48 -0.75 4.56 4.42 1p0wB1 TYR 313 HB2 0.03 0.04 0.08 -0.04 3.06 3.17 1p0wB1 TYR 313 HB3 0.04 0.04 0.01 -0.04 2.98 3.03 1p0wB1 TYR 313 HD2 0.05 0.02 -0.14 -0.04 7.15 7.03 1p0wB1 TYR 313 HE2 0.06 0.04 -0.05 -0.04 6.85 6.85 1p0wB1 VAL 314 H 0.13 0.10 -0.30 -0.55 8.24 7.63 1p0wB1 VAL 314 HA 0.07 0.04 0.36 -0.75 4.13 3.85 1p0wB1 VAL 314 HB 0.06 0.16 0.11 -0.04 2.12 2.41 1p0wB1 VAL 314 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 1p0wB1 VAL 314 HG23 0.11 -0.01 -0.00 -0.04 0.95 1.01 1p0wB1 GLY 315 H 0.03 0.55 -0.18 -0.55 8.43 8.29 1p0wB1 GLY 315 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 1p0wB1 GLY 315 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 1p0wB1 MET 316 H -0.08 0.49 -0.16 -0.55 8.47 8.18 1p0wB1 MET 316 HA -0.14 0.02 0.46 -0.75 4.52 4.10 1p0wB1 MET 316 HB2 -0.37 0.03 0.14 -0.04 2.15 1.91 1p0wB1 MET 316 HB3 -0.18 0.06 -0.03 -0.04 2.03 1.84 1p0wB1 MET 316 HG2 0.07 0.06 -0.21 -0.04 2.63 2.51 1p0wB1 MET 316 HG3 0.01 0.09 -0.01 -0.04 2.56 2.61 1p0wB1 MET 316 HE3 0.08 -0.04 -0.26 -0.04 2.10 1.84 1p0wB1 VAL 317 H -0.25 0.74 -0.09 -0.55 8.24 8.10 1p0wB1 VAL 317 HA -0.13 -0.05 0.37 -0.75 4.13 3.57 1p0wB1 VAL 317 HB 0.01 0.18 0.17 -0.04 2.12 2.44 1p0wB1 VAL 317 HG13 0.26 -0.02 -0.15 -0.04 0.97 1.02 1p0wB1 VAL 317 HG23 -0.13 0.02 -0.02 -0.04 0.95 0.77 1p0wB1 LEU 318 H -0.01 0.49 -0.22 -0.55 8.37 8.09 1p0wB1 LEU 318 HA 0.10 -0.01 0.32 -0.75 4.35 4.01 1p0wB1 LEU 318 HB2 0.05 0.16 0.13 -0.04 1.64 1.93 1p0wB1 LEU 318 HB3 0.11 -0.08 -0.03 -0.04 1.64 1.61 1p0wB1 LEU 318 HG 0.08 0.14 -0.02 -0.04 1.64 1.79 1p0wB1 LEU 318 HD13 0.09 -0.01 -0.26 -0.04 0.93 0.70 1p0wB1 LEU 318 HD23 0.13 -0.02 -0.12 -0.04 0.89 0.84 1p0wB1 ASN 319 H -0.19 0.60 -0.10 -0.55 8.53 8.30 1p0wB1 ASN 319 HA -0.08 -0.03 0.39 -0.75 4.76 4.28 1p0wB1 ASN 319 HB2 -0.85 0.10 0.16 -0.04 2.88 2.25 1p0wB1 ASN 319 HB3 -2.19 -0.01 -0.04 -0.04 2.79 0.51 1p0wB1 ASN 319 HD21 0.39 -0.05 -0.05 -0.04 7.03 7.27 1p0wB1 ASN 319 HD22 0.37 -0.03 -0.02 -0.04 7.74 8.02 1p0wB1 GLU 320 H -0.38 0.64 -0.18 -0.55 8.60 8.14 1p0wB1 GLU 320 HA -0.17 0.07 0.46 -0.75 4.29 3.90 1p0wB1 GLU 320 HB2 -0.23 0.00 -0.01 -0.04 2.09 1.81 1p0wB1 GLU 320 HB3 -0.46 0.10 0.05 -0.04 1.99 1.65 1p0wB1 GLU 320 HG2 -1.11 -0.17 -0.35 -0.04 2.34 0.66 1p0wB1 GLU 320 HG3 -0.73 0.03 -0.17 -0.04 2.34 1.43 1p0wB1 ALA 321 H 0.06 0.50 -0.21 -0.55 8.40 8.21 1p0wB1 ALA 321 HA 0.21 0.03 0.31 -0.75 4.34 4.13 1p0wB1 ALA 321 HB3 0.33 -0.00 -0.03 -0.04 1.41 1.66 1p0wB1 LEU 322 H 0.01 0.49 -0.26 -0.55 8.37 8.06 1p0wB1 LEU 322 HA -0.01 -0.00 0.19 -0.75 4.35 3.77 1p0wB1 LEU 322 HB2 0.09 0.15 0.10 -0.04 1.64 1.94 1p0wB1 LEU 322 HB3 -0.19 -0.11 -0.06 -0.04 1.64 1.24 1p0wB1 LEU 322 HG 0.02 0.18 0.00 -0.04 1.64 1.80 1p0wB1 LEU 322 HD13 -0.21 -0.04 -0.10 -0.04 0.93 0.54 1p0wB1 LEU 322 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.67 1p0wB1 ARG 323 H -0.04 0.39 -0.31 -0.55 8.46 7.95 1p0wB1 ARG 323 HA -0.24 -0.03 0.52 -0.75 4.34 3.83 1p0wB1 ARG 323 HB2 -0.13 -0.06 0.08 -0.04 1.90 1.75 1p0wB1 ARG 323 HB3 -0.27 0.07 0.15 -0.04 1.80 1.71 1p0wB1 ARG 323 HG2 -0.55 0.12 -0.19 -0.04 1.67 1.00 1p0wB1 ARG 323 HG3 -0.82 -0.10 0.08 -0.04 1.67 0.79 1p0wB1 ARG 323 HD2 -2.50 0.06 0.03 -0.04 3.22 0.77 1p0wB1 ARG 323 HD3 -1.25 -0.12 -0.02 -0.04 3.22 1.79 1p0wB1 LEU 324 H -0.21 0.42 -0.11 -0.55 8.37 7.92 1p0wB1 LEU 324 HA -0.51 0.12 0.49 -0.75 4.35 3.70 1p0wB1 LEU 324 HB2 -0.24 -0.02 0.07 -0.04 1.64 1.41 1p0wB1 LEU 324 HB3 -0.58 -0.09 -0.07 -0.04 1.64 0.86 1p0wB1 LEU 324 HG -0.33 0.00 -0.03 -0.04 1.64 1.25 1p0wB1 LEU 324 HD13 -0.37 -0.01 -0.16 -0.04 0.93 0.35 1p0wB1 LEU 324 HD23 -0.27 0.05 -0.00 -0.04 0.89 0.62 1p0wB1 TRP 325 H -0.10 0.63 -0.19 -0.55 7.97 7.76 1p0wB1 TRP 325 HA -0.20 0.19 0.76 -0.75 4.62 4.61 1p0wB1 TRP 325 HB2 -1.09 -0.02 0.03 -0.04 3.23 2.10 1p0wB1 TRP 325 HB3 -1.06 -0.10 -0.05 -0.04 3.23 1.98 1p0wB1 TRP 325 HD1 0.08 -0.03 -0.14 -0.04 7.22 7.10 1p0wB1 TRP 325 HE1 0.13 -0.03 -0.10 -0.04 10.20 10.16 1p0wB1 TRP 325 HE3 -0.14 0.00 -0.02 -0.04 7.59 7.39 1p0wB1 TRP 325 HZ2 0.01 -0.03 -0.05 -0.04 7.44 7.32 1p0wB1 TRP 325 HZ3 -0.05 -0.10 -0.07 -0.04 7.13 6.87 1p0wB1 TRP 325 HH2 -0.02 -0.06 -0.04 -0.04 7.19 7.03 1p0wB1 PRO 326 HA -0.07 -0.08 0.46 -0.51 4.44 4.23 1p0wB1 PRO 326 HB2 -0.09 -0.04 -0.07 -0.04 2.28 2.03 1p0wB1 PRO 326 HB3 -0.04 0.13 0.06 -0.04 2.02 2.13 1p0wB1 PRO 326 HG2 -0.05 -0.10 0.01 -0.04 2.03 1.84 1p0wB1 PRO 326 HG3 -0.22 -0.00 -0.21 -0.04 2.03 1.56 1p0wB1 PRO 326 HD2 -0.09 0.11 -0.17 -0.04 3.68 3.50 1p0wB1 PRO 326 HD3 0.01 0.47 -0.39 -0.04 3.65 3.69 1p0wB1 THR 327 H -0.03 0.08 0.16 -0.55 8.28 7.94 1p0wB1 THR 327 HA 0.10 0.12 0.31 -0.75 4.39 4.17 1p0wB1 THR 327 HB 0.11 -0.07 0.27 -0.04 4.32 4.59 1p0wB1 THR 327 HG23 0.26 -0.01 -0.11 -0.04 1.22 1.32 1p0wB1 ALA 328 H -0.02 0.19 -0.36 -0.55 8.40 7.66 1p0wB1 ALA 328 HA 0.07 0.23 0.86 -0.75 4.34 4.75 1p0wB1 ALA 328 HB3 0.07 -0.00 0.14 -0.04 1.41 1.58 1p0wB1 PRO 329 HA 0.01 0.09 0.44 -0.51 4.44 4.47 1p0wB1 PRO 329 HB2 0.05 -0.09 -0.01 -0.04 2.28 2.19 1p0wB1 PRO 329 HB3 0.09 0.21 0.02 -0.04 2.02 2.29 1p0wB1 PRO 329 HG2 0.05 -0.02 -0.07 -0.04 2.03 1.96 1p0wB1 PRO 329 HG3 0.07 -0.03 -0.11 -0.04 2.03 1.92 1p0wB1 PRO 329 HD2 0.07 0.23 0.12 -0.04 3.68 4.06 1p0wB1 PRO 329 HD3 0.07 0.17 -0.30 -0.04 3.65 3.56 1p0wB1 ALA 330 H 0.07 0.23 -0.19 -0.55 8.40 7.96 1p0wB1 ALA 330 HA -0.02 0.33 0.90 -0.75 4.34 4.79 1p0wB1 ALA 330 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.29 1p0wB1 PHE 331 H -0.29 0.33 0.34 -0.55 8.34 8.16 1p0wB1 PHE 331 HA -0.05 0.20 0.94 -0.75 4.62 4.95 1p0wB1 PHE 331 HB2 -0.05 0.03 0.17 -0.04 3.15 3.25 1p0wB1 PHE 331 HB3 -0.02 0.08 0.06 -0.04 3.06 3.14 1p0wB1 PHE 331 HD2 -0.05 0.06 -0.15 -0.04 7.28 7.10 1p0wB1 PHE 331 HE2 -0.05 0.08 -0.12 -0.04 7.38 7.25 1p0wB1 PHE 331 HZ -0.02 0.04 -0.18 -0.04 7.32 7.12 1p0wB1 SER 332 H 0.07 0.21 0.27 -0.55 8.46 8.45 1p0wB1 SER 332 HA -0.13 0.29 1.02 -0.75 4.49 4.91 1p0wB1 SER 332 HB2 -0.07 -0.06 -0.00 -0.04 3.95 3.77 1p0wB1 SER 332 HB3 -0.05 0.08 0.13 -0.04 3.93 4.05 1p0wB1 LEU 333 H -0.07 0.67 0.47 -0.55 8.37 8.89 1p0wB1 LEU 333 HA 0.06 0.19 0.95 -0.75 4.35 4.80 1p0wB1 LEU 333 HB2 -0.14 -0.03 0.02 -0.04 1.64 1.45 1p0wB1 LEU 333 HB3 -0.01 0.07 -0.04 -0.04 1.64 1.61 1p0wB1 LEU 333 HG -0.03 -0.11 -0.47 -0.04 1.64 0.98 1p0wB1 LEU 333 HD13 -0.14 0.04 -0.23 -0.04 0.93 0.56 1p0wB1 LEU 333 HD23 0.14 0.01 -0.29 -0.04 0.89 0.71 1p0wB1 TYR 334 H -0.07 0.53 0.27 -0.55 8.29 8.47 1p0wB1 TYR 334 HA 0.08 0.36 0.83 -0.75 4.56 5.08 1p0wB1 TYR 334 HB2 0.06 0.08 -0.08 -0.04 3.06 3.08 1p0wB1 TYR 334 HB3 0.10 -0.06 -0.14 -0.04 2.98 2.84 1p0wB1 TYR 334 HD2 0.12 0.07 -0.37 -0.04 7.15 6.93 1p0wB1 TYR 334 HE2 0.12 0.07 -0.10 -0.04 6.85 6.89 1p0wB1 ALA 335 H 0.23 0.47 0.09 -0.55 8.40 8.65 1p0wB1 ALA 335 HA -0.10 0.20 0.72 -0.75 4.34 4.41 1p0wB1 ALA 335 HB3 0.10 0.04 0.02 -0.04 1.41 1.53 1p0wB1 LYS 336 H -0.33 0.71 0.29 -0.55 8.42 8.54 1p0wB1 LYS 336 HA 0.07 -0.01 0.47 -0.75 4.32 4.09 1p0wB1 LYS 336 HB2 -0.20 0.12 -0.03 -0.04 1.87 1.72 1p0wB1 LYS 336 HB3 -0.08 -0.05 -0.07 -0.04 1.79 1.55 1p0wB1 LYS 336 HG2 -0.16 -0.09 -0.11 -0.04 1.46 1.05 1p0wB1 LYS 336 HG3 -0.36 -0.03 -0.25 -0.04 1.46 0.77 1p0wB1 LYS 336 HD2 -0.14 0.02 -0.32 -0.04 1.69 1.21 1p0wB1 LYS 336 HD3 -0.18 -0.04 -0.78 -0.04 1.68 0.63 1p0wB1 LYS 336 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.88 1p0wB1 LYS 336 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 1p0wB1 GLU 337 H -0.16 0.28 -0.05 -0.55 8.60 8.13 1p0wB1 GLU 337 HA -0.03 0.08 0.56 -0.75 4.29 4.14 1p0wB1 GLU 337 HB2 -0.10 0.05 -0.04 -0.04 2.09 1.96 1p0wB1 GLU 337 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 1p0wB1 GLU 337 HG2 -0.07 -0.03 -0.42 -0.04 2.34 1.78 1p0wB1 GLU 337 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.20 1p0wB1 ASP 338 H -0.03 0.07 0.14 -0.55 8.40 8.04 1p0wB1 ASP 338 HA -0.01 0.07 0.42 -0.75 4.63 4.36 1p0wB1 ASP 338 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 1p0wB1 ASP 338 HB3 -0.01 0.09 0.06 -0.04 2.70 2.81 1p0wB1 THR 339 H 0.01 0.62 0.37 -0.55 8.28 8.73 1p0wB1 THR 339 HA -0.02 0.06 0.53 -0.75 4.39 4.21 1p0wB1 THR 339 HB -0.13 0.18 -0.32 -0.04 4.32 4.02 1p0wB1 THR 339 HG23 -0.09 -0.00 -0.22 -0.04 1.22 0.86 1p0wB1 VAL 340 H 0.03 0.23 0.09 -0.55 8.24 8.04 1p0wB1 VAL 340 HA 0.06 0.21 0.80 -0.75 4.13 4.45 1p0wB1 VAL 340 HB 0.02 -0.03 0.04 -0.04 2.12 2.10 1p0wB1 VAL 340 HG13 0.01 -0.02 -0.45 -0.04 0.97 0.46 1p0wB1 VAL 340 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 1p0wB1 LEU 341 H 0.13 0.88 0.16 -0.55 8.37 8.99 1p0wB1 LEU 341 HA 0.13 0.08 0.79 -0.75 4.35 4.59 1p0wB1 LEU 341 HB2 0.15 0.03 -0.01 -0.04 1.64 1.77 1p0wB1 LEU 341 HB3 0.17 0.09 0.13 -0.04 1.64 2.00 1p0wB1 LEU 341 HG 0.09 -0.03 -0.17 -0.04 1.64 1.48 1p0wB1 LEU 341 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 1p0wB1 LEU 341 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 1p0wB1 GLY 342 H 0.08 0.20 0.15 -0.55 8.43 8.31 1p0wB1 GLY 342 HA2 0.05 0.05 0.33 -0.51 4.01 3.94 1p0wB1 GLY 342 HA3 0.08 0.06 0.30 -0.51 4.01 3.94 1p0wB1 GLY 343 H 0.02 0.12 -0.62 -0.55 8.43 7.41 1p0wB1 GLY 343 HA2 -0.01 -0.02 0.17 -0.51 4.01 3.64 1p0wB1 GLY 343 HA3 -0.02 0.09 0.29 -0.51 4.01 3.85 1p0wB1 GLU 344 H -0.11 0.27 -0.42 -0.55 8.60 7.79 1p0wB1 GLU 344 HA -0.20 0.20 1.02 -0.75 4.29 4.56 1p0wB1 GLU 344 HB2 -1.11 -0.01 -0.12 -0.04 2.09 0.81 1p0wB1 GLU 344 HB3 -0.62 0.11 -0.03 -0.04 1.99 1.41 1p0wB1 GLU 344 HG2 -0.18 -0.01 -0.10 -0.04 2.34 2.00 1p0wB1 GLU 344 HG3 -0.15 0.08 -0.25 -0.04 2.34 1.98 1p0wB1 TYR 345 H -0.04 0.41 0.12 -0.55 8.29 8.22 1p0wB1 TYR 345 HA 0.01 0.46 1.23 -0.75 4.56 5.50 1p0wB1 TYR 345 HB2 0.01 -0.16 0.14 -0.04 3.06 3.02 1p0wB1 TYR 345 HB3 0.01 0.05 -0.05 -0.04 2.98 2.96 1p0wB1 TYR 345 HD2 0.01 0.05 -0.12 -0.04 7.15 7.04 1p0wB1 TYR 345 HE2 0.02 0.05 -0.29 -0.04 6.85 6.59 1p0wB1 PRO 346 HA 0.06 0.06 0.59 -0.51 4.44 4.64 1p0wB1 PRO 346 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.27 1p0wB1 PRO 346 HB3 0.03 0.00 0.01 -0.04 2.02 2.02 1p0wB1 PRO 346 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 1p0wB1 PRO 346 HG3 0.01 0.00 -0.05 -0.04 2.03 1.95 1p0wB1 PRO 346 HD2 0.08 0.13 0.23 -0.04 3.68 4.07 1p0wB1 PRO 346 HD3 0.01 0.45 0.07 -0.04 3.65 4.14 1p0wB1 LEU 347 H 0.06 0.73 0.48 -0.55 8.37 9.10 1p0wB1 LEU 347 HA 0.06 0.14 0.88 -0.75 4.35 4.67 1p0wB1 LEU 347 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 1p0wB1 LEU 347 HB3 0.11 0.02 0.02 -0.04 1.64 1.74 1p0wB1 LEU 347 HG 0.12 0.07 -0.18 -0.04 1.64 1.60 1p0wB1 LEU 347 HD13 0.21 -0.02 -0.16 -0.04 0.93 0.93 1p0wB1 LEU 347 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 1p0wB1 GLU 348 H 0.04 0.16 0.15 -0.55 8.60 8.41 1p0wB1 GLU 348 HA 0.02 0.12 0.91 -0.75 4.29 4.57 1p0wB1 GLU 348 HB2 0.02 0.04 -0.00 -0.04 2.09 2.10 1p0wB1 GLU 348 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 1p0wB1 GLU 348 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1p0wB1 GLU 348 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 1p0wB1 LYS 349 H 0.00 0.05 0.02 -0.55 8.42 7.95 1p0wB1 LYS 349 HA 0.03 0.13 0.04 -0.75 4.32 3.76 1p0wB1 LYS 349 HB2 -0.01 -0.13 0.08 -0.04 1.87 1.77 1p0wB1 LYS 349 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 1p0wB1 LYS 349 HG2 -0.00 -0.01 -0.26 -0.04 1.46 1.15 1p0wB1 LYS 349 HG3 0.02 0.24 -0.18 -0.04 1.46 1.50 1p0wB1 LYS 349 HD2 -0.02 -0.10 0.06 -0.04 1.69 1.59 1p0wB1 LYS 349 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1p0wB1 LYS 349 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.90 1p0wB1 LYS 349 HE3 -0.01 0.37 0.17 -0.04 2.99 3.47 1p0wB1 GLY 350 H 0.15 0.75 0.25 -0.55 8.43 9.04 1p0wB1 GLY 350 HA2 0.11 -0.01 0.32 -0.51 4.01 3.92 1p0wB1 GLY 350 HA3 0.01 0.09 0.56 -0.51 4.01 4.17 1p0wB1 ASP 351 H 0.08 0.54 -0.13 -0.55 8.40 8.35 1p0wB1 ASP 351 HA 0.04 0.04 0.43 -0.75 4.63 4.39 1p0wB1 ASP 351 HB2 0.08 0.02 0.14 -0.04 2.71 2.91 1p0wB1 ASP 351 HB3 0.04 0.06 -0.01 -0.04 2.70 2.75 1p0wB1 GLU 352 H 0.01 0.13 0.26 -0.55 8.60 8.46 1p0wB1 GLU 352 HA 0.06 0.31 1.08 -0.75 4.29 4.98 1p0wB1 GLU 352 HB2 0.03 0.03 0.13 -0.04 2.09 2.23 1p0wB1 GLU 352 HB3 -0.03 0.04 0.26 -0.04 1.99 2.23 1p0wB1 GLU 352 HG2 -0.11 -0.03 -0.22 -0.04 2.34 1.94 1p0wB1 GLU 352 HG3 -0.01 0.08 0.10 -0.04 2.34 2.46 1p0wB1 LEU 353 H -0.08 0.67 0.40 -0.55 8.37 8.82 1p0wB1 LEU 353 HA -0.24 0.23 1.06 -0.75 4.35 4.64 1p0wB1 LEU 353 HB2 -0.28 -0.08 -0.07 -0.04 1.64 1.18 1p0wB1 LEU 353 HB3 -0.30 0.03 -0.07 -0.04 1.64 1.25 1p0wB1 LEU 353 HG -0.13 0.01 -0.31 -0.04 1.64 1.16 1p0wB1 LEU 353 HD13 -0.74 -0.01 -0.17 -0.04 0.93 -0.03 1p0wB1 LEU 353 HD23 -0.16 0.03 -0.19 -0.04 0.89 0.54 1p0wB1 MET 354 H -0.45 0.85 0.45 -0.55 8.47 8.77 1p0wB1 MET 354 HA -0.31 0.24 1.13 -0.75 4.52 4.82 1p0wB1 MET 354 HB2 -0.99 -0.02 0.01 -0.04 2.15 1.11 1p0wB1 MET 354 HB3 -0.29 0.04 -0.14 -0.04 2.03 1.60 1p0wB1 MET 354 HG2 -0.47 -0.07 -0.24 -0.04 2.63 1.81 1p0wB1 MET 354 HG3 -0.55 -0.00 -0.14 -0.04 2.56 1.82 1p0wB1 MET 354 HE3 -0.08 0.05 -0.27 -0.04 2.10 1.76 1p0wB1 VAL 355 H -0.52 0.66 0.37 -0.55 8.24 8.21 1p0wB1 VAL 355 HA -0.33 0.13 0.76 -0.75 4.13 3.93 1p0wB1 VAL 355 HB -1.54 -0.09 0.18 -0.04 2.12 0.63 1p0wB1 VAL 355 HG13 -0.29 0.00 -0.22 -0.04 0.97 0.42 1p0wB1 VAL 355 HG23 -0.64 0.01 -0.12 -0.04 0.95 0.16 1p0wB1 LEU 356 H -0.14 0.65 0.28 -0.55 8.37 8.61 1p0wB1 LEU 356 HA -0.05 0.14 0.66 -0.75 4.35 4.35 1p0wB1 LEU 356 HB2 0.05 -0.02 -0.01 -0.04 1.64 1.63 1p0wB1 LEU 356 HB3 -0.03 0.06 0.20 -0.04 1.64 1.83 1p0wB1 LEU 356 HG -0.02 -0.12 -0.04 -0.04 1.64 1.41 1p0wB1 LEU 356 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 1p0wB1 LEU 356 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66 1p0wB1 ILE 357 H -0.10 0.57 0.27 -0.55 8.25 8.44 1p0wB1 ILE 357 HA -0.23 -0.06 0.21 -0.75 4.18 3.34 1p0wB1 ILE 357 HB -0.14 0.13 0.13 -0.04 1.89 1.97 1p0wB1 ILE 357 HG12 0.10 -0.09 -0.08 -0.04 1.49 1.39 1p0wB1 ILE 357 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.19 1p0wB1 ILE 357 HG23 -0.55 -0.01 -0.18 -0.04 0.93 0.15 1p0wB1 ILE 357 HD13 0.17 0.01 -0.08 -0.04 0.88 0.94 1p0wB1 PRO 358 HA -0.24 0.27 0.40 -0.51 4.44 4.36 1p0wB1 PRO 358 HB2 -0.11 -0.06 -0.10 -0.04 2.28 1.97 1p0wB1 PRO 358 HB3 -0.32 0.23 0.07 -0.04 2.02 1.97 1p0wB1 PRO 358 HG2 0.09 -0.07 -0.02 -0.04 2.03 1.98 1p0wB1 PRO 358 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 1p0wB1 PRO 358 HD2 -0.05 -0.03 -0.13 -0.04 3.68 3.42 1p0wB1 PRO 358 HD3 -0.07 0.27 0.25 -0.04 3.65 4.07 1p0wB1 GLN 359 H -0.09 0.19 -0.31 -0.55 8.47 7.71 1p0wB1 GLN 359 HA -0.06 0.08 0.53 -0.75 4.36 4.17 1p0wB1 GLN 359 HB2 -0.02 -0.08 0.06 -0.04 2.15 2.08 1p0wB1 GLN 359 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 1p0wB1 GLN 359 HG2 0.04 -0.03 -0.06 -0.04 2.40 2.32 1p0wB1 GLN 359 HG3 0.02 0.01 -0.08 -0.04 2.39 2.29 1p0wB1 GLN 359 HE21 0.01 0.00 -0.06 -0.04 6.97 6.89 1p0wB1 GLN 359 HE22 0.03 -0.03 -0.17 -0.04 7.69 7.48 1p0wB1 LEU 360 H -0.09 0.44 0.04 -0.55 8.37 8.23 1p0wB1 LEU 360 HA 0.06 0.20 0.34 -0.75 4.35 4.19 1p0wB1 LEU 360 HB2 -0.02 -0.11 -0.07 -0.04 1.64 1.40 1p0wB1 LEU 360 HB3 -0.13 0.12 0.13 -0.04 1.64 1.72 1p0wB1 LEU 360 HG 0.31 0.19 -0.27 -0.04 1.64 1.83 1p0wB1 LEU 360 HD13 0.14 -0.03 -0.17 -0.04 0.93 0.82 1p0wB1 LEU 360 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.76 1p0wB1 HIS 361 H -0.11 0.60 -0.18 -0.55 8.41 8.18 1p0wB1 HIS 361 HA 0.11 0.02 0.44 -0.75 4.63 4.45 1p0wB1 HIS 361 HB2 -0.20 0.18 0.15 -0.04 3.26 3.35 1p0wB1 HIS 361 HB3 -0.34 -0.07 0.15 -0.04 3.20 2.89 1p0wB1 HIS 361 HD2 0.25 0.18 -0.01 -0.04 6.97 7.35 1p0wB1 HIS 361 HE1 -0.30 -0.08 -0.11 -0.04 7.75 7.22 1p0wB1 ARG 362 H 0.01 0.48 -0.71 -0.55 8.46 7.69 1p0wB1 ARG 362 HA -0.11 0.10 0.70 -0.75 4.34 4.28 1p0wB1 ARG 362 HB2 -0.06 0.09 0.12 -0.04 1.90 2.01 1p0wB1 ARG 362 HB3 -0.04 -0.17 0.15 -0.04 1.80 1.70 1p0wB1 ARG 362 HG2 -0.16 -0.08 -0.09 -0.04 1.67 1.29 1p0wB1 ARG 362 HG3 -0.22 0.17 -0.22 -0.04 1.67 1.35 1p0wB1 ARG 362 HD2 -0.18 0.05 -0.07 -0.04 3.22 2.98 1p0wB1 ARG 362 HD3 -0.11 -0.14 -0.04 -0.04 3.22 2.90 1p0wB1 ASP 363 H 0.25 0.59 -0.01 -0.55 8.40 8.69 1p0wB1 ASP 363 HA 0.11 -0.01 0.69 -0.75 4.63 4.67 1p0wB1 ASP 363 HB2 0.14 0.18 0.35 -0.04 2.71 3.34 1p0wB1 ASP 363 HB3 0.26 0.11 0.33 -0.04 2.70 3.36 1p0wB1 LYS 364 H 0.09 0.23 0.27 -0.55 8.42 8.45 1p0wB1 LYS 364 HA 0.13 0.30 0.41 -0.75 4.32 4.40 1p0wB1 LYS 364 HB2 0.05 -0.05 0.13 -0.04 1.87 1.96 1p0wB1 LYS 364 HB3 0.05 -0.09 -0.07 -0.04 1.79 1.64 1p0wB1 LYS 364 HG2 0.05 0.08 0.11 -0.04 1.46 1.66 1p0wB1 LYS 364 HG3 0.05 0.21 0.14 -0.04 1.46 1.82 1p0wB1 LYS 364 HD2 0.03 -0.01 0.09 -0.04 1.69 1.75 1p0wB1 LYS 364 HD3 0.03 -0.10 0.08 -0.04 1.68 1.65 1p0wB1 LYS 364 HE2 0.02 0.24 0.21 -0.04 2.99 3.43 1p0wB1 LYS 364 HE3 0.02 0.06 0.11 -0.04 2.99 3.14 1p0wB1 THR 365 H 0.06 0.05 -0.22 -0.55 8.28 7.62 1p0wB1 THR 365 HA 0.01 0.10 0.28 -0.75 4.39 4.02 1p0wB1 THR 365 HB -0.00 0.04 0.12 -0.04 4.32 4.43 1p0wB1 THR 365 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1p0wB1 ILE 366 H 0.02 0.23 -0.49 -0.55 8.25 7.46 1p0wB1 ILE 366 HA -0.21 0.13 0.67 -0.75 4.18 4.02 1p0wB1 ILE 366 HB -0.23 0.17 0.14 -0.04 1.89 1.93 1p0wB1 ILE 366 HG12 -0.03 -0.20 -0.04 -0.04 1.49 1.19 1p0wB1 ILE 366 HG13 -0.05 0.03 0.04 -0.04 1.21 1.19 1p0wB1 ILE 366 HG23 -1.03 0.01 -0.15 -0.04 0.93 -0.28 1p0wB1 ILE 366 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 1p0wB1 TRP 367 H 0.18 0.46 0.11 -0.55 7.97 8.17 1p0wB1 TRP 367 HA -0.08 0.16 0.76 -0.75 4.62 4.70 1p0wB1 TRP 367 HB2 -0.05 0.08 -0.05 -0.04 3.23 3.18 1p0wB1 TRP 367 HB3 -0.09 -0.05 0.05 -0.04 3.23 3.10 1p0wB1 TRP 367 HD1 0.00 0.12 -0.03 -0.04 7.22 7.28 1p0wB1 TRP 367 HE1 0.09 0.09 0.02 -0.04 10.20 10.36 1p0wB1 TRP 367 HE3 -0.24 -0.04 0.01 -0.04 7.59 7.28 1p0wB1 TRP 367 HZ2 0.07 0.02 -0.21 -0.04 7.44 7.27 1p0wB1 TRP 367 HZ3 -0.78 -0.01 -0.08 -0.04 7.13 6.21 1p0wB1 TRP 367 HH2 -0.47 -0.07 -0.09 -0.04 7.19 6.51 1p0wB1 GLY 368 H 0.08 0.31 -0.16 -0.55 8.43 8.11 1p0wB1 GLY 368 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 1p0wB1 GLY 368 HA3 0.05 0.14 0.75 -0.51 4.01 4.43 1p0wB1 ASP 369 H 0.03 0.12 0.14 -0.55 8.40 8.14 1p0wB1 ASP 369 HA 0.04 0.12 0.45 -0.75 4.63 4.48 1p0wB1 ASP 369 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 1p0wB1 ASP 369 HB3 0.02 0.03 0.09 -0.04 2.70 2.79 1p0wB1 ASP 370 H 0.03 0.08 -0.24 -0.55 8.40 7.72 1p0wB1 ASP 370 HA 0.01 0.05 0.32 -0.75 4.63 4.26 1p0wB1 ASP 370 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1p0wB1 ASP 370 HB3 0.02 -0.05 0.08 -0.04 2.70 2.70 1p0wB1 VAL 371 H 0.01 0.41 -0.23 -0.55 8.24 7.87 1p0wB1 VAL 371 HA -0.08 0.11 0.08 -0.75 4.13 3.49 1p0wB1 VAL 371 HB -0.13 0.10 0.11 -0.04 2.12 2.17 1p0wB1 VAL 371 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 1p0wB1 VAL 371 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1p0wB1 GLU 372 H -0.02 0.02 -0.17 -0.55 8.60 7.88 1p0wB1 GLU 372 HA -0.07 0.20 0.59 -0.75 4.29 4.25 1p0wB1 GLU 372 HB2 0.02 -0.05 0.00 -0.04 2.09 2.02 1p0wB1 GLU 372 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 1p0wB1 GLU 372 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.28 1p0wB1 GLU 372 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 1p0wB1 GLU 373 H -0.02 0.35 -0.18 -0.55 8.60 8.21 1p0wB1 GLU 373 HA 0.06 0.03 0.56 -0.75 4.29 4.19 1p0wB1 GLU 373 HB2 -0.01 0.09 0.00 -0.04 2.09 2.13 1p0wB1 GLU 373 HB3 0.03 -0.05 -0.07 -0.04 1.99 1.87 1p0wB1 GLU 373 HG2 0.02 -0.02 0.00 -0.04 2.34 2.29 1p0wB1 GLU 373 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1p0wB1 PHE 374 H 0.16 0.11 0.13 -0.55 8.34 8.19 1p0wB1 PHE 374 HA -0.27 0.16 0.52 -0.75 4.62 4.28 1p0wB1 PHE 374 HB2 -0.22 0.06 0.08 -0.04 3.15 3.03 1p0wB1 PHE 374 HB3 -0.01 -0.04 0.21 -0.04 3.06 3.18 1p0wB1 PHE 374 HD2 -0.51 0.03 -0.08 -0.04 7.28 6.67 1p0wB1 PHE 374 HE2 -0.11 -0.03 -0.20 -0.04 7.38 7.00 1p0wB1 PHE 374 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1p0wB1 ARG 375 H -0.39 0.35 0.05 -0.55 8.46 7.92 1p0wB1 ARG 375 HA -0.17 0.18 0.90 -0.75 4.34 4.50 1p0wB1 ARG 375 HB2 -0.07 0.06 -0.27 -0.04 1.90 1.58 1p0wB1 ARG 375 HB3 -0.12 0.05 0.13 -0.04 1.80 1.82 1p0wB1 ARG 375 HG2 -0.04 -0.16 -0.09 -0.04 1.67 1.34 1p0wB1 ARG 375 HG3 -0.02 0.01 0.01 -0.04 1.67 1.63 1p0wB1 ARG 375 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 1p0wB1 ARG 375 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 1p0wB1 PRO 376 HA -0.22 0.16 0.30 -0.51 4.44 4.17 1p0wB1 PRO 376 HB2 -0.48 0.00 -0.10 -0.04 2.28 1.67 1p0wB1 PRO 376 HB3 -0.45 0.03 -0.34 -0.04 2.02 1.22 1p0wB1 PRO 376 HG2 -0.11 0.04 -0.02 -0.04 2.03 1.90 1p0wB1 PRO 376 HG3 -0.66 0.09 -0.07 -0.04 2.03 1.35 1p0wB1 PRO 376 HD2 -0.05 0.08 0.14 -0.04 3.68 3.81 1p0wB1 PRO 376 HD3 -0.57 0.27 -0.13 -0.04 3.65 3.18 1p0wB1 GLU 377 H 0.00 0.12 -0.28 -0.55 8.60 7.90 1p0wB1 GLU 377 HA 0.07 0.04 0.42 -0.75 4.29 4.06 1p0wB1 GLU 377 HB2 0.02 0.03 -0.02 -0.04 2.09 2.08 1p0wB1 GLU 377 HB3 0.03 0.03 0.03 -0.04 1.99 2.03 1p0wB1 GLU 377 HG2 0.07 0.03 0.00 -0.04 2.34 2.41 1p0wB1 GLU 377 HG3 0.16 0.00 0.01 -0.04 2.34 2.47 1p0wB1 ARG 378 H -0.07 0.44 -0.33 -0.55 8.46 7.94 1p0wB1 ARG 378 HA -0.10 0.02 0.34 -0.75 4.34 3.85 1p0wB1 ARG 378 HB2 -0.24 0.02 -0.04 -0.04 1.90 1.59 1p0wB1 ARG 378 HB3 -0.28 0.01 -0.05 -0.04 1.80 1.43 1p0wB1 ARG 378 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.63 1p0wB1 ARG 378 HG3 -0.10 0.05 0.11 -0.04 1.67 1.69 1p0wB1 ARG 378 HD2 -0.23 -0.03 0.01 -0.04 3.22 2.93 1p0wB1 ARG 378 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 1p0wB1 PHE 379 H 0.07 0.49 -0.40 -0.55 8.34 7.96 1p0wB1 PHE 379 HA -0.06 0.16 0.68 -0.75 4.62 4.64 1p0wB1 PHE 379 HB2 -0.13 0.09 0.09 -0.04 3.15 3.16 1p0wB1 PHE 379 HB3 -0.09 -0.06 0.12 -0.04 3.06 2.99 1p0wB1 PHE 379 HD2 -0.23 0.00 -0.04 -0.04 7.28 6.98 1p0wB1 PHE 379 HE2 -0.93 -0.00 -0.12 -0.04 7.38 6.29 1p0wB1 PHE 379 HZ -0.95 0.05 -0.12 -0.04 7.32 6.27 1p0wB1 GLU 380 H 0.00 0.57 -0.22 -0.55 8.60 8.40 1p0wB1 GLU 380 HA 0.07 0.03 0.39 -0.75 4.29 4.02 1p0wB1 GLU 380 HB2 0.03 0.20 0.18 -0.04 2.09 2.46 1p0wB1 GLU 380 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 1p0wB1 GLU 380 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 1p0wB1 GLU 380 HG3 0.09 -0.04 0.04 -0.04 2.34 2.39 1p0wB1 ASN 381 H -0.02 0.20 -0.37 -0.55 8.53 7.79 1p0wB1 ASN 381 HA 0.01 0.19 0.78 -0.75 4.76 4.99 1p0wB1 ASN 381 HB2 -0.01 0.03 -0.08 -0.04 2.88 2.78 1p0wB1 ASN 381 HB3 -0.03 0.03 0.11 -0.04 2.79 2.86 1p0wB1 ASN 381 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.93 1p0wB1 ASN 381 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1p0wB1 PRO 382 HA 0.03 0.12 0.32 -0.51 4.44 4.39 1p0wB1 PRO 382 HB2 0.07 -0.03 0.04 -0.04 2.28 2.32 1p0wB1 PRO 382 HB3 0.13 0.03 0.05 -0.04 2.02 2.20 1p0wB1 PRO 382 HG2 0.09 0.00 0.02 -0.04 2.03 2.10 1p0wB1 PRO 382 HG3 0.13 0.19 0.01 -0.04 2.03 2.32 1p0wB1 PRO 382 HD2 0.04 0.03 0.10 -0.04 3.68 3.81 1p0wB1 PRO 382 HD3 0.05 0.35 -0.47 -0.04 3.65 3.54 1p0wB1 SER 383 H 0.02 0.09 -0.21 -0.55 8.46 7.81 1p0wB1 SER 383 HA 0.01 0.07 0.31 -0.75 4.49 4.13 1p0wB1 SER 383 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 1p0wB1 SER 383 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1p0wB1 ALA 384 H -0.04 0.31 -0.41 -0.55 8.40 7.72 1p0wB1 ALA 384 HA -0.05 0.07 0.57 -0.75 4.34 4.18 1p0wB1 ALA 384 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 1p0wB1 ILE 385 H -0.08 0.42 -0.21 -0.55 8.25 7.83 1p0wB1 ILE 385 HA -0.29 0.08 0.44 -0.75 4.18 3.65 1p0wB1 ILE 385 HB -0.06 0.08 0.12 -0.04 1.89 2.00 1p0wB1 ILE 385 HG12 -0.40 0.05 0.01 -0.04 1.49 1.11 1p0wB1 ILE 385 HG13 -0.18 -0.02 0.04 -0.04 1.21 1.02 1p0wB1 ILE 385 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 1p0wB1 ILE 385 HD13 -0.27 -0.01 -0.01 -0.04 0.88 0.55 1p0wB1 PRO 386 HA -0.09 0.01 0.33 -0.51 4.44 4.18 1p0wB1 PRO 386 HB2 -0.13 -0.02 0.01 -0.04 2.28 2.11 1p0wB1 PRO 386 HB3 -0.09 -0.02 0.10 -0.04 2.02 1.97 1p0wB1 PRO 386 HG2 -0.24 0.03 0.10 -0.04 2.03 1.88 1p0wB1 PRO 386 HG3 -0.16 0.07 0.11 -0.04 2.03 2.01 1p0wB1 PRO 386 HD2 -0.47 0.05 0.16 -0.04 3.68 3.38 1p0wB1 PRO 386 HD3 -0.32 0.22 0.28 -0.04 3.65 3.78 1p0wB1 GLN 387 H -0.05 0.08 0.15 -0.55 8.47 8.10 1p0wB1 GLN 387 HA -0.11 0.04 0.44 -0.75 4.36 3.98 1p0wB1 GLN 387 HB2 -0.05 0.03 0.15 -0.04 2.15 2.24 1p0wB1 GLN 387 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1p0wB1 GLN 387 HG2 -0.60 0.02 -0.14 -0.04 2.40 1.64 1p0wB1 GLN 387 HG3 -0.23 0.00 0.05 -0.04 2.39 2.17 1p0wB1 GLN 387 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 1p0wB1 GLN 387 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 1p0wB1 HIS 388 H -0.18 0.13 0.15 -0.55 8.41 7.96 1p0wB1 HIS 388 HA 0.14 0.03 0.23 -0.75 4.63 4.28 1p0wB1 HIS 388 HB2 0.07 0.14 -0.16 -0.04 3.26 3.27 1p0wB1 HIS 388 HB3 0.10 -0.02 0.00 -0.04 3.20 3.24 1p0wB1 HIS 388 HD2 0.05 0.02 -0.18 -0.04 6.97 6.82 1p0wB1 HIS 388 HE1 0.07 -0.03 0.00 -0.04 7.75 7.75 1p0wB1 ALA 389 H 0.11 0.46 -0.43 -0.55 8.40 7.99 1p0wB1 ALA 389 HA 0.20 0.03 0.48 -0.75 4.34 4.30 1p0wB1 ALA 389 HB3 -0.06 0.00 -0.06 -0.04 1.41 1.25 1p0wB1 PHE 390 H 0.38 0.10 -0.20 -0.55 8.34 8.07 1p0wB1 PHE 390 HA 0.34 0.18 0.73 -0.75 4.62 5.12 1p0wB1 PHE 390 HB2 0.49 0.07 -0.11 -0.04 3.15 3.56 1p0wB1 PHE 390 HB3 0.28 -0.04 0.10 -0.04 3.06 3.36 1p0wB1 PHE 390 HD2 -0.10 0.03 -0.02 -0.04 7.28 7.15 1p0wB1 PHE 390 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.15 1p0wB1 PHE 390 HZ -0.24 -0.04 -0.00 -0.04 7.32 7.00 1p0wB1 LYS 391 H 0.63 0.24 -0.07 -0.55 8.42 8.66 1p0wB1 LYS 391 HA 0.05 0.14 0.76 -0.75 4.32 4.52 1p0wB1 LYS 391 HB2 0.19 0.05 -0.06 -0.04 1.87 2.01 1p0wB1 LYS 391 HB3 0.22 -0.05 0.09 -0.04 1.79 2.00 1p0wB1 LYS 391 HG2 0.23 0.12 -0.28 -0.04 1.46 1.49 1p0wB1 LYS 391 HG3 0.27 0.11 -0.59 -0.04 1.46 1.21 1p0wB1 LYS 391 HD2 0.33 -0.02 -0.11 -0.04 1.69 1.84 1p0wB1 LYS 391 HD3 0.27 -0.02 -0.15 -0.04 1.68 1.73 1p0wB1 LYS 391 HE2 0.21 -0.07 -0.14 -0.04 2.99 2.95 1p0wB1 LYS 391 HE3 0.17 0.30 -0.10 -0.04 2.99 3.32 1p0wB1 PRO 392 HA -0.25 0.15 0.37 -0.51 4.44 4.20 1p0wB1 PRO 392 HB2 -0.87 -0.05 0.01 -0.04 2.28 1.33 1p0wB1 PRO 392 HB3 -0.38 0.20 0.01 -0.04 2.02 1.81 1p0wB1 PRO 392 HG2 -1.65 -0.02 -0.08 -0.04 2.03 0.24 1p0wB1 PRO 392 HG3 -1.11 0.08 -0.08 -0.04 2.03 0.88 1p0wB1 PRO 392 HD2 -0.75 0.18 -0.28 -0.04 3.68 2.80 1p0wB1 PRO 392 HD3 -1.34 0.13 -0.11 -0.04 3.65 2.29 1p0wB1 TRP 393 H -0.15 0.14 -0.38 -0.55 7.97 7.03 1p0wB1 TRP 393 HA -0.04 0.14 0.65 -0.75 4.62 4.62 1p0wB1 TRP 393 HB2 -0.02 0.09 -0.00 -0.04 3.23 3.26 1p0wB1 TRP 393 HB3 -0.01 -0.10 0.15 -0.04 3.23 3.22 1p0wB1 TRP 393 HD1 -0.02 0.08 -0.06 -0.04 7.22 7.17 1p0wB1 TRP 393 HE1 0.06 0.04 -0.08 -0.04 10.20 10.18 1p0wB1 TRP 393 HE3 0.01 -0.03 -0.06 -0.04 7.59 7.47 1p0wB1 TRP 393 HZ2 0.07 0.03 -0.09 -0.04 7.44 7.40 1p0wB1 TRP 393 HZ3 0.06 -0.03 -0.12 -0.04 7.13 7.00 1p0wB1 TRP 393 HH2 0.08 -0.03 -0.11 -0.04 7.19 7.09 1p0wB1 GLY 394 H -0.12 0.40 -0.33 -0.55 8.43 7.83 1p0wB1 GLY 394 HA2 -1.22 0.06 0.22 -0.51 4.01 2.57 1p0wB1 GLY 394 HA3 -0.46 0.11 0.62 -0.51 4.01 3.77 1p0wB1 ASN 395 H -0.34 0.26 -0.04 -0.55 8.53 7.86 1p0wB1 ASN 395 HA 0.03 0.18 0.94 -0.75 4.76 5.16 1p0wB1 ASN 395 HB2 0.06 0.04 -0.28 -0.04 2.88 2.66 1p0wB1 ASN 395 HB3 -0.01 -0.02 -0.08 -0.04 2.79 2.64 1p0wB1 ASN 395 HD21 0.04 0.37 0.05 -0.04 7.03 7.45 1p0wB1 ASN 395 HD22 0.04 -0.06 -0.19 -0.04 7.74 7.49 1p0wB1 GLY 396 H 0.09 0.17 0.10 -0.55 8.43 8.24 1p0wB1 GLY 396 HA2 0.09 0.08 0.35 -0.51 4.01 4.01 1p0wB1 GLY 396 HA3 0.06 0.04 0.31 -0.51 4.01 3.91 1p0wB1 GLN 397 H 0.05 0.14 0.19 -0.55 8.47 8.31 1p0wB1 GLN 397 HA 0.18 0.09 0.39 -0.75 4.36 4.27 1p0wB1 GLN 397 HB2 0.18 0.03 0.12 -0.04 2.15 2.43 1p0wB1 GLN 397 HB3 0.10 -0.02 0.15 -0.04 2.02 2.21 1p0wB1 GLN 397 HG2 -0.06 -0.05 0.10 -0.04 2.40 2.34 1p0wB1 GLN 397 HG3 -0.25 0.05 -0.20 -0.04 2.39 1.95 1p0wB1 GLN 397 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 1p0wB1 GLN 397 HE22 -0.13 0.00 0.04 -0.04 7.69 7.56 1p0wB1 ARG 398 H -0.02 0.18 -0.19 -0.55 8.46 7.88 1p0wB1 ARG 398 HA 0.09 0.18 0.84 -0.75 4.34 4.70 1p0wB1 ARG 398 HB2 -0.11 0.04 0.12 -0.04 1.90 1.91 1p0wB1 ARG 398 HB3 -0.12 0.02 0.21 -0.04 1.80 1.87 1p0wB1 ARG 398 HG2 -0.30 -0.07 0.01 -0.04 1.67 1.27 1p0wB1 ARG 398 HG3 -0.31 -0.09 0.09 -0.04 1.67 1.32 1p0wB1 ARG 398 HD2 -0.51 0.12 -0.26 -0.04 3.22 2.53 1p0wB1 ARG 398 HD3 -1.43 -0.09 -0.05 -0.04 3.22 1.61 1p0wB1 ALA 399 H 0.08 0.39 -0.53 -0.55 8.40 7.79 1p0wB1 ALA 399 HA -0.02 0.05 0.47 -0.75 4.34 4.10 1p0wB1 ALA 399 HB3 0.08 -0.05 -0.25 -0.04 1.41 1.14 1p0wB1 CYS 400 H 0.15 0.64 0.21 -0.55 8.50 8.96 1p0wB1 CYS 400 HA 0.10 0.05 0.38 -0.75 4.58 4.36 1p0wB1 CYS 400 HB2 0.35 0.15 0.13 -0.04 2.97 3.56 1p0wB1 CYS 400 HB3 0.29 -0.06 0.15 -0.04 2.97 3.30 1p0wB1 ILE 401 H -0.02 0.19 0.18 -0.55 8.25 8.05 1p0wB1 ILE 401 HA -0.10 0.16 0.49 -0.75 4.18 3.97 1p0wB1 ILE 401 HB -0.07 0.11 0.08 -0.04 1.89 1.97 1p0wB1 ILE 401 HG12 -0.41 -0.02 -0.00 -0.04 1.49 1.01 1p0wB1 ILE 401 HG13 -0.09 0.03 0.02 -0.04 1.21 1.13 1p0wB1 ILE 401 HG23 -0.64 -0.02 -0.13 -0.04 0.93 0.10 1p0wB1 ILE 401 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.62 1p0wB1 GLY 402 H -0.15 0.08 -0.30 -0.55 8.43 7.52 1p0wB1 GLY 402 HA2 -0.11 0.13 0.42 -0.51 4.01 3.94 1p0wB1 GLY 402 HA3 -0.09 0.05 0.21 -0.51 4.01 3.68 1p0wB1 GLN 403 H -0.19 0.44 -0.55 -0.55 8.47 7.63 1p0wB1 GLN 403 HA -0.95 0.03 0.24 -0.75 4.36 2.92 1p0wB1 GLN 403 HB2 -0.84 0.08 0.05 -0.04 2.15 1.41 1p0wB1 GLN 403 HB3 -0.45 0.03 0.04 -0.04 2.02 1.61 1p0wB1 GLN 403 HG2 -0.75 -0.02 -0.39 -0.04 2.40 1.19 1p0wB1 GLN 403 HG3 -2.79 -0.02 -0.08 -0.04 2.39 -0.53 1p0wB1 GLN 403 HE21 -0.15 0.03 -0.06 -0.04 6.97 6.75 1p0wB1 GLN 403 HE22 -0.34 -0.02 -0.09 -0.04 7.69 7.20 1p0wB1 GLN 404 H -0.11 0.26 -0.11 -0.55 8.47 7.97 1p0wB1 GLN 404 HA -0.05 0.05 0.46 -0.75 4.36 4.07 1p0wB1 GLN 404 HB2 0.09 0.30 -0.03 -0.04 2.15 2.47 1p0wB1 GLN 404 HB3 0.07 -0.04 -0.12 -0.04 2.02 1.89 1p0wB1 GLN 404 HG2 0.02 -0.14 -0.01 -0.04 2.40 2.23 1p0wB1 GLN 404 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 1p0wB1 GLN 404 HE21 -0.13 0.06 -0.03 -0.04 6.97 6.83 1p0wB1 GLN 404 HE22 -0.10 0.01 -0.04 -0.04 7.69 7.51 1p0wB1 PHE 405 H 0.26 0.17 -0.29 -0.55 8.34 7.93 1p0wB1 PHE 405 HA 0.12 0.03 0.48 -0.75 4.62 4.50 1p0wB1 PHE 405 HB2 0.15 0.07 0.07 -0.04 3.15 3.40 1p0wB1 PHE 405 HB3 0.12 0.06 0.10 -0.04 3.06 3.30 1p0wB1 PHE 405 HD2 -0.16 0.06 -0.20 -0.04 7.28 6.94 1p0wB1 PHE 405 HE2 -0.36 0.01 -0.08 -0.04 7.38 6.91 1p0wB1 PHE 405 HZ -0.09 0.02 -0.15 -0.04 7.32 7.06 1p0wB1 ALA 406 H 0.25 0.79 -0.02 -0.55 8.40 8.87 1p0wB1 ALA 406 HA 0.31 -0.01 0.43 -0.75 4.34 4.31 1p0wB1 ALA 406 HB3 0.34 0.02 0.04 -0.04 1.41 1.76 1p0wB1 LEU 407 H 0.07 0.63 -0.13 -0.55 8.37 8.40 1p0wB1 LEU 407 HA 0.18 0.02 0.46 -0.75 4.35 4.25 1p0wB1 LEU 407 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 1p0wB1 LEU 407 HB3 0.10 -0.02 -0.00 -0.04 1.64 1.67 1p0wB1 LEU 407 HG 0.21 0.03 -0.01 -0.04 1.64 1.83 1p0wB1 LEU 407 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 1p0wB1 LEU 407 HD23 0.34 -0.00 -0.07 -0.04 0.89 1.12 1p0wB1 HIS 408 H 0.16 0.55 -0.21 -0.55 8.41 8.36 1p0wB1 HIS 408 HA 0.02 0.04 0.35 -0.75 4.63 4.29 1p0wB1 HIS 408 HB2 0.05 0.09 0.11 -0.04 3.26 3.48 1p0wB1 HIS 408 HB3 -0.03 0.02 0.13 -0.04 3.20 3.27 1p0wB1 HIS 408 HD2 0.06 0.00 -0.16 -0.04 6.97 6.82 1p0wB1 HIS 408 HE1 -0.30 0.03 0.02 -0.04 7.75 7.45 1p0wB1 GLU 409 H 0.04 0.63 -0.08 -0.55 8.60 8.63 1p0wB1 GLU 409 HA -0.04 -0.02 0.42 -0.75 4.29 3.89 1p0wB1 GLU 409 HB2 -0.10 -0.03 0.08 -0.04 2.09 2.00 1p0wB1 GLU 409 HB3 0.09 0.19 0.19 -0.04 1.99 2.41 1p0wB1 GLU 409 HG2 0.15 -0.01 -0.06 -0.04 2.34 2.37 1p0wB1 GLU 409 HG3 0.08 0.00 -0.45 -0.04 2.34 1.93 1p0wB1 ALA 410 H 0.10 0.70 -0.09 -0.55 8.40 8.56 1p0wB1 ALA 410 HA 0.08 -0.01 0.52 -0.75 4.34 4.18 1p0wB1 ALA 410 HB3 0.14 0.01 0.05 -0.04 1.41 1.57 1p0wB1 THR 411 H 0.02 0.62 -0.24 -0.55 8.28 8.12 1p0wB1 THR 411 HA 0.03 0.02 0.38 -0.75 4.39 4.07 1p0wB1 THR 411 HB -0.09 0.01 0.08 -0.04 4.32 4.29 1p0wB1 THR 411 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1p0wB1 LEU 412 H -0.14 0.61 -0.07 -0.55 8.37 8.21 1p0wB1 LEU 412 HA -0.06 -0.00 0.46 -0.75 4.35 3.99 1p0wB1 LEU 412 HB2 -0.21 -0.02 0.09 -0.04 1.64 1.45 1p0wB1 LEU 412 HB3 -0.11 0.14 0.17 -0.04 1.64 1.80 1p0wB1 LEU 412 HG -0.04 0.01 -0.45 -0.04 1.64 1.12 1p0wB1 LEU 412 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1p0wB1 LEU 412 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 1p0wB1 VAL 413 H -0.00 0.61 -0.18 -0.55 8.24 8.12 1p0wB1 VAL 413 HA 0.01 0.01 0.42 -0.75 4.13 3.81 1p0wB1 VAL 413 HB 0.04 0.08 0.16 -0.04 2.12 2.35 1p0wB1 VAL 413 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 1p0wB1 VAL 413 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1p0wB1 LEU 414 H 0.06 0.67 -0.07 -0.55 8.37 8.48 1p0wB1 LEU 414 HA 0.12 -0.01 0.34 -0.75 4.35 4.04 1p0wB1 LEU 414 HB2 0.10 -0.01 0.10 -0.04 1.64 1.79 1p0wB1 LEU 414 HB3 0.08 0.10 0.11 -0.04 1.64 1.89 1p0wB1 LEU 414 HG 0.12 -0.01 -0.14 -0.04 1.64 1.56 1p0wB1 LEU 414 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.96 1p0wB1 LEU 414 HD23 0.11 0.00 -0.08 -0.04 0.89 0.89 1p0wB1 GLY 415 H 0.06 0.55 -0.26 -0.55 8.43 8.23 1p0wB1 GLY 415 HA2 0.09 -0.02 0.39 -0.51 4.01 3.97 1p0wB1 GLY 415 HA3 0.06 0.08 0.30 -0.51 4.01 3.93 1p0wB1 MET 416 H 0.08 0.55 -0.11 -0.55 8.47 8.45 1p0wB1 MET 416 HA 0.15 0.05 0.48 -0.75 4.52 4.45 1p0wB1 MET 416 HB2 0.07 0.06 0.13 -0.04 2.15 2.37 1p0wB1 MET 416 HB3 0.15 -0.06 -0.02 -0.04 2.03 2.06 1p0wB1 MET 416 HG2 0.11 0.00 0.03 -0.04 2.63 2.73 1p0wB1 MET 416 HG3 0.06 0.13 0.08 -0.04 2.56 2.79 1p0wB1 MET 416 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.96 1p0wB1 MET 417 H 0.18 0.70 -0.08 -0.55 8.47 8.73 1p0wB1 MET 417 HA 0.59 -0.03 0.44 -0.75 4.52 4.76 1p0wB1 MET 417 HB2 0.26 0.12 0.15 -0.04 2.15 2.64 1p0wB1 MET 417 HB3 0.56 -0.05 -0.06 -0.04 2.03 2.44 1p0wB1 MET 417 HG2 0.30 -0.07 -0.04 -0.04 2.63 2.78 1p0wB1 MET 417 HG3 0.11 0.12 0.03 -0.04 2.56 2.77 1p0wB1 MET 417 HE3 0.18 -0.00 -0.08 -0.04 2.10 2.16 1p0wB1 LEU 418 H 0.25 0.51 -0.18 -0.55 8.37 8.40 1p0wB1 LEU 418 HA 0.37 0.08 0.44 -0.75 4.35 4.49 1p0wB1 LEU 418 HB2 0.15 0.08 0.10 -0.04 1.64 1.93 1p0wB1 LEU 418 HB3 0.16 -0.08 -0.00 -0.04 1.64 1.67 1p0wB1 LEU 418 HG 0.19 0.13 0.04 -0.04 1.64 1.97 1p0wB1 LEU 418 HD13 0.15 -0.06 -0.19 -0.04 0.93 0.79 1p0wB1 LEU 418 HD23 0.24 -0.01 -0.02 -0.04 0.89 1.06 1p0wB1 LYS 419 H 0.10 0.41 -0.20 -0.55 8.42 8.18 1p0wB1 LYS 419 HA -0.06 0.05 0.55 -0.75 4.32 4.11 1p0wB1 LYS 419 HB2 -0.06 -0.01 0.02 -0.04 1.87 1.78 1p0wB1 LYS 419 HB3 -0.14 0.03 0.15 -0.04 1.79 1.79 1p0wB1 LYS 419 HG2 -0.68 -0.04 -0.36 -0.04 1.46 0.35 1p0wB1 LYS 419 HG3 -0.21 0.00 -0.04 -0.04 1.46 1.18 1p0wB1 LYS 419 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.55 1p0wB1 LYS 419 HD3 -0.24 -0.09 -0.07 -0.04 1.68 1.24 1p0wB1 LYS 419 HE2 -0.29 -0.09 -0.12 -0.04 2.99 2.44 1p0wB1 LYS 419 HE3 -0.15 0.01 -0.04 -0.04 2.99 2.77 1p0wB1 HIS 420 H 0.05 0.46 -0.12 -0.55 8.41 8.26 1p0wB1 HIS 420 HA -0.26 0.10 0.68 -0.75 4.63 4.39 1p0wB1 HIS 420 HB2 -0.34 0.11 0.06 -0.04 3.26 3.04 1p0wB1 HIS 420 HB3 -1.01 -0.14 0.01 -0.04 3.20 2.02 1p0wB1 HIS 420 HD2 -0.02 0.09 0.06 -0.04 6.97 7.05 1p0wB1 HIS 420 HE1 -0.07 0.10 -0.24 -0.04 7.75 7.49 1p0wB1 PHE 421 H 0.13 0.53 -0.05 -0.55 8.34 8.39 1p0wB1 PHE 421 HA -0.09 0.14 0.96 -0.75 4.62 4.87 1p0wB1 PHE 421 HB2 -0.54 0.05 -0.12 -0.04 3.15 2.50 1p0wB1 PHE 421 HB3 -0.59 -0.02 -0.13 -0.04 3.06 2.28 1p0wB1 PHE 421 HD2 0.15 0.05 -0.18 -0.04 7.28 7.25 1p0wB1 PHE 421 HE2 0.11 -0.01 -0.15 -0.04 7.38 7.28 1p0wB1 PHE 421 HZ 0.10 0.15 -0.01 -0.04 7.32 7.52 1p0wB1 ASP 422 H -0.06 0.66 0.30 -0.55 8.40 8.76 1p0wB1 ASP 422 HA 0.02 0.20 0.83 -0.75 4.63 4.92 1p0wB1 ASP 422 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.74 1p0wB1 ASP 422 HB3 0.02 -0.00 0.07 -0.04 2.70 2.74 1p0wB1 PHE 423 H 0.19 0.20 0.17 -0.55 8.34 8.34 1p0wB1 PHE 423 HA -0.02 0.30 1.10 -0.75 4.62 5.25 1p0wB1 PHE 423 HB2 0.06 -0.01 0.06 -0.04 3.15 3.21 1p0wB1 PHE 423 HB3 0.00 -0.03 -0.06 -0.04 3.06 2.93 1p0wB1 PHE 423 HD2 -0.03 0.00 -0.13 -0.04 7.28 7.08 1p0wB1 PHE 423 HE2 -0.08 0.04 -0.26 -0.04 7.38 7.04 1p0wB1 PHE 423 HZ 0.47 -0.03 -0.13 -0.04 7.32 7.59 1p0wB1 GLU 424 H 0.08 0.71 0.38 -0.55 8.60 9.22 1p0wB1 GLU 424 HA 0.08 0.19 0.93 -0.75 4.29 4.74 1p0wB1 GLU 424 HB2 0.02 0.07 -0.10 -0.04 2.09 2.03 1p0wB1 GLU 424 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1p0wB1 GLU 424 HG2 0.10 -0.12 -0.45 -0.04 2.34 1.83 1p0wB1 GLU 424 HG3 0.05 0.05 -0.06 -0.04 2.34 2.34 1p0wB1 ASP 425 H 0.08 0.29 0.12 -0.55 8.40 8.34 1p0wB1 ASP 425 HA 0.13 0.14 0.65 -0.75 4.63 4.79 1p0wB1 ASP 425 HB2 0.11 0.07 0.09 -0.04 2.71 2.94 1p0wB1 ASP 425 HB3 0.06 0.09 0.25 -0.04 2.70 3.06 1p0wB1 HIS 426 H 0.34 0.36 0.02 -0.55 8.41 8.59 1p0wB1 HIS 426 HA -0.01 0.09 0.22 -0.75 4.63 4.17 1p0wB1 HIS 426 HB2 -0.03 0.05 0.04 -0.04 3.26 3.27 1p0wB1 HIS 426 HB3 -0.03 0.01 0.02 -0.04 3.20 3.15 1p0wB1 HIS 426 HD2 -0.08 0.05 0.12 -0.04 6.97 7.01 1p0wB1 HIS 426 HE1 -0.41 0.01 -0.13 -0.04 7.75 7.18 1p0wB1 THR 427 H -0.43 0.05 -0.23 -0.55 8.28 7.12 1p0wB1 THR 427 HA -0.19 0.28 0.99 -0.75 4.39 4.72 1p0wB1 THR 427 HB -0.14 0.03 0.08 -0.04 4.32 4.25 1p0wB1 THR 427 HG23 -0.64 -0.00 -0.10 -0.04 1.22 0.44 1p0wB1 ASN 428 H -0.03 0.46 -0.21 -0.55 8.53 8.20 1p0wB1 ASN 428 HA 0.02 0.04 0.33 -0.75 4.76 4.40 1p0wB1 ASN 428 HB2 -0.01 -0.01 -0.04 -0.04 2.88 2.78 1p0wB1 ASN 428 HB3 -0.02 0.12 0.16 -0.04 2.79 3.01 1p0wB1 ASN 428 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.98 1p0wB1 ASN 428 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 1p0wB1 TYR 429 H 0.18 -0.03 -0.11 -0.55 8.29 7.78 1p0wB1 TYR 429 HA -0.01 0.05 0.20 -0.75 4.56 4.05 1p0wB1 TYR 429 HB2 0.10 -0.03 0.08 -0.04 3.06 3.18 1p0wB1 TYR 429 HB3 0.20 -0.02 0.08 -0.04 2.98 3.19 1p0wB1 TYR 429 HD2 0.07 0.01 -0.14 -0.04 7.15 7.05 1p0wB1 TYR 429 HE2 -0.29 0.04 -0.18 -0.04 6.85 6.37 1p0wB1 GLU 430 H -0.41 0.13 0.12 -0.55 8.60 7.90 1p0wB1 GLU 430 HA -0.25 0.16 0.80 -0.75 4.29 4.24 1p0wB1 GLU 430 HB2 -0.16 0.05 0.09 -0.04 2.09 2.03 1p0wB1 GLU 430 HB3 -0.25 -0.05 0.12 -0.04 1.99 1.76 1p0wB1 LEU 431 H -0.28 0.17 0.10 -0.55 8.37 7.82 1p0wB1 LEU 431 HA -0.58 -0.04 0.27 -0.75 4.35 3.26 1p0wB1 LEU 431 HB2 -0.49 0.05 0.06 -0.04 1.64 1.22 1p0wB1 LEU 431 HB3 -0.23 0.01 0.09 -0.04 1.64 1.47 1p0wB1 LEU 431 HG -0.40 -0.05 -0.32 -0.04 1.64 0.83 1p0wB1 LEU 431 HD13 -0.80 -0.02 -0.08 -0.04 0.93 -0.01 1p0wB1 LEU 431 HD23 -0.35 0.02 -0.07 -0.04 0.89 0.45 1p0wB1 ASP 432 H -0.17 0.17 0.13 -0.55 8.40 7.98 1p0wB1 ASP 432 HA -0.17 0.10 0.78 -0.75 4.63 4.59 1p0wB1 ASP 432 HB2 -0.14 0.11 -0.08 -0.04 2.71 2.56 1p0wB1 ASP 432 HB3 -0.04 0.12 0.18 -0.04 2.70 2.92 1p0wB1 ILE 433 H -0.21 0.21 0.05 -0.55 8.25 7.74 1p0wB1 ILE 433 HA -0.18 0.26 0.95 -0.75 4.18 4.45 1p0wB1 ILE 433 HB -0.40 -0.01 0.11 -0.04 1.89 1.54 1p0wB1 ILE 433 HG12 -0.29 0.01 -0.22 -0.04 1.49 0.95 1p0wB1 ILE 433 HG13 -0.44 -0.11 -0.25 -0.04 1.21 0.37 1p0wB1 ILE 433 HG23 -0.22 -0.00 -0.19 -0.04 0.93 0.47 1p0wB1 ILE 433 HD13 -1.67 0.03 -0.10 -0.04 0.88 -0.91 1p0wB1 LYS 434 H -0.09 0.34 0.40 -0.55 8.42 8.51 1p0wB1 LYS 434 HA -0.05 0.08 0.65 -0.75 4.32 4.24 1p0wB1 LYS 434 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.87 1p0wB1 LYS 434 HB3 -0.04 -0.05 0.13 -0.04 1.79 1.79 1p0wB1 LYS 434 HG2 -0.01 0.07 -0.21 -0.04 1.46 1.26 1p0wB1 LYS 434 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1p0wB1 LYS 434 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.60 1p0wB1 LYS 434 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.50 1p0wB1 LYS 434 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1p0wB1 LYS 434 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.89 1p0wB1 GLU 435 H -0.02 0.22 0.27 -0.55 8.60 8.52 1p0wB1 GLU 435 HA 0.01 0.35 1.08 -0.75 4.29 4.97 1p0wB1 GLU 435 HB2 -0.01 0.16 0.30 -0.04 2.09 2.50 1p0wB1 GLU 435 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1p0wB1 GLU 435 HG2 -0.01 0.09 -0.14 -0.04 2.34 2.23 1p0wB1 GLU 435 HG3 -0.04 0.09 0.02 -0.04 2.34 2.38 1p0wB1 THR 436 H 0.03 0.66 0.05 -0.55 8.28 8.46 1p0wB1 THR 436 HA 0.03 0.17 0.72 -0.75 4.39 4.56 1p0wB1 THR 436 HB 0.05 -0.06 0.19 -0.04 4.32 4.46 1p0wB1 THR 436 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 1p0wB1 LEU 437 H 0.07 0.11 0.15 -0.55 8.37 8.15 1p0wB1 LEU 437 HA 0.08 0.09 0.49 -0.75 4.35 4.26 1p0wB1 LEU 437 HB2 0.13 -0.03 0.11 -0.04 1.64 1.81 1p0wB1 LEU 437 HB3 0.11 -0.02 0.03 -0.04 1.64 1.73 1p0wB1 LEU 437 HG 0.18 0.05 0.03 -0.04 1.64 1.86 1p0wB1 LEU 437 HD13 0.12 0.00 0.03 -0.04 0.93 1.05 1p0wB1 LEU 437 HD23 0.31 0.00 -0.04 -0.04 0.89 1.12 1p0wB1 THR 438 H 0.05 -0.10 -0.12 -0.55 8.28 7.57 1p0wB1 THR 438 HA 0.06 0.41 0.97 -0.75 4.39 5.08 1p0wB1 THR 438 HB 0.04 0.13 0.09 -0.04 4.32 4.54 1p0wB1 THR 438 HG23 0.03 -0.06 -0.19 -0.04 1.22 0.95 1p0wB1 LEU 439 H 0.10 0.39 0.28 -0.55 8.37 8.60 1p0wB1 LEU 439 HA 0.06 0.35 1.04 -0.75 4.35 5.05 1p0wB1 LEU 439 HB2 0.25 0.01 -0.08 -0.04 1.64 1.78 1p0wB1 LEU 439 HB3 0.21 -0.04 -0.10 -0.04 1.64 1.67 1p0wB1 LEU 439 HG 0.10 0.04 -0.15 -0.04 1.64 1.59 1p0wB1 LEU 439 HD13 0.18 0.01 -0.21 -0.04 0.93 0.86 1p0wB1 LEU 439 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 1p0wB1 LYS 440 H 0.01 0.42 0.26 -0.55 8.42 8.55 1p0wB1 LYS 440 HA -0.29 0.17 0.46 -0.75 4.32 3.91 1p0wB1 LYS 440 HB2 -0.18 -0.01 0.02 -0.04 1.87 1.66 1p0wB1 LYS 440 HB3 -0.06 0.11 -0.04 -0.04 1.79 1.75 1p0wB1 LYS 440 HG2 -0.05 0.06 -0.14 -0.04 1.46 1.29 1p0wB1 LYS 440 HG3 -0.10 -0.09 -0.26 -0.04 1.46 0.97 1p0wB1 LYS 440 HD2 -0.05 -0.05 -0.14 -0.04 1.69 1.41 1p0wB1 LYS 440 HD3 -0.04 0.02 -0.13 -0.04 1.68 1.48 1p0wB1 LYS 440 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1p0wB1 LYS 440 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1p0wB1 PRO 441 HA -0.34 0.21 0.59 -0.51 4.44 4.39 1p0wB1 PRO 441 HB2 -0.46 0.00 0.07 -0.04 2.28 1.85 1p0wB1 PRO 441 HB3 -0.84 0.07 0.01 -0.04 2.02 1.23 1p0wB1 PRO 441 HG2 -0.33 -0.05 0.05 -0.04 2.03 1.66 1p0wB1 PRO 441 HG3 -0.87 0.09 -0.22 -0.04 2.03 1.00 1p0wB1 PRO 441 HD2 -0.44 0.04 0.13 -0.04 3.68 3.38 1p0wB1 PRO 441 HD3 -1.51 0.22 0.13 -0.04 3.65 2.45 1p0wB1 GLU 442 H -0.11 0.48 0.37 -0.55 8.60 8.79 1p0wB1 GLU 442 HA -0.05 -0.07 0.40 -0.75 4.29 3.81 1p0wB1 GLU 442 HB2 -0.05 -0.04 0.15 -0.04 2.09 2.12 1p0wB1 GLU 442 HB3 -0.02 0.06 0.13 -0.04 1.99 2.12 1p0wB1 GLU 442 HG2 0.01 0.04 -0.22 -0.04 2.34 2.13 1p0wB1 GLU 442 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.25 1p0wB1 GLY 443 H -0.02 0.07 0.21 -0.55 8.43 8.14 1p0wB1 GLY 443 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 1p0wB1 GLY 443 HA3 0.08 0.12 0.35 -0.51 4.01 4.06 1p0wB1 PHE 444 H -0.15 0.35 -0.30 -0.55 8.34 7.70 1p0wB1 PHE 444 HA -1.55 0.03 0.45 -0.75 4.62 2.80 1p0wB1 PHE 444 HB2 -0.78 0.06 0.03 -0.04 3.15 2.42 1p0wB1 PHE 444 HB3 -0.39 -0.09 0.14 -0.04 3.06 2.67 1p0wB1 PHE 444 HD2 -0.58 -0.05 0.01 -0.04 7.28 6.62 1p0wB1 PHE 444 HE2 -0.08 -0.02 -0.09 -0.04 7.38 7.15 1p0wB1 PHE 444 HZ -0.10 0.06 -0.29 -0.04 7.32 6.96 1p0wB1 VAL 445 H -0.38 0.22 0.28 -0.55 8.24 7.82 1p0wB1 VAL 445 HA -0.31 0.29 0.89 -0.75 4.13 4.25 1p0wB1 VAL 445 HB -0.15 0.24 -0.05 -0.04 2.12 2.12 1p0wB1 VAL 445 HG13 -0.16 -0.03 -0.01 -0.04 0.97 0.73 1p0wB1 VAL 445 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 1p0wB1 VAL 446 H -0.23 0.46 0.37 -0.55 8.24 8.28 1p0wB1 VAL 446 HA 0.10 0.10 0.74 -0.75 4.13 4.32 1p0wB1 VAL 446 HB -0.01 0.10 0.12 -0.04 2.12 2.28 1p0wB1 VAL 446 HG13 -0.41 -0.02 -0.20 -0.04 0.97 0.30 1p0wB1 VAL 446 HG23 -0.35 -0.02 -0.20 -0.04 0.95 0.33 1p0wB1 LYS 447 H -0.05 0.53 0.42 -0.55 8.42 8.77 1p0wB1 LYS 447 HA -0.30 0.15 1.13 -0.75 4.32 4.55 1p0wB1 LYS 447 HB2 -0.19 -0.10 0.14 -0.04 1.87 1.68 1p0wB1 LYS 447 HB3 -0.21 0.19 0.08 -0.04 1.79 1.81 1p0wB1 LYS 447 HG2 -0.40 0.23 0.13 -0.04 1.46 1.38 1p0wB1 LYS 447 HG3 -1.19 -0.18 -0.08 -0.04 1.46 -0.03 1p0wB1 LYS 447 HD2 -0.19 -0.11 -0.00 -0.04 1.69 1.35 1p0wB1 LYS 447 HD3 -0.17 0.13 0.03 -0.04 1.68 1.63 1p0wB1 LYS 447 HE2 -0.31 -0.11 -0.08 -0.04 2.99 2.45 1p0wB1 LYS 447 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 1p0wB1 ALA 448 H -0.31 0.22 0.17 -0.55 8.40 7.92 1p0wB1 ALA 448 HA -0.41 0.32 1.10 -0.75 4.34 4.60 1p0wB1 ALA 448 HB3 -0.64 -0.01 -0.02 -0.04 1.41 0.70 1p0wB1 LYS 449 H -0.17 0.86 0.32 -0.55 8.42 8.88 1p0wB1 LYS 449 HA -0.01 0.17 0.85 -0.75 4.32 4.58 1p0wB1 SER 450 H 0.10 0.18 0.06 -0.55 8.46 8.25 1p0wB1 SER 450 HA 0.05 0.18 0.54 -0.75 4.49 4.51 1p0wB1 SER 450 HB2 0.16 0.11 0.15 -0.04 3.95 4.33 1p0wB1 SER 450 HB3 0.04 0.01 0.13 -0.04 3.93 4.06 1p0wB1 LYS 451 H -0.18 0.72 0.33 -0.55 8.42 8.74 1p0wB1 LYS 451 HA -0.04 0.11 0.63 -0.75 4.32 4.26 1p0wB1 LYS 451 HB2 -0.13 0.08 -0.01 -0.04 1.87 1.78 1p0wB1 LYS 451 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.74 1p0wB1 LYS 451 HG2 -0.03 -0.06 -0.12 -0.04 1.46 1.21 1p0wB1 LYS 451 HG3 -0.06 -0.05 -0.25 -0.04 1.46 1.06 1p0wB1 LYS 451 HD2 -0.01 0.01 -0.47 -0.04 1.69 1.18 1p0wB1 LYS 451 HD3 -0.08 0.26 -0.33 -0.04 1.68 1.49 1p0wB1 LYS 451 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.01 1p0wB1 LYS 451 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.82 1p0wB1 LYS 452 H -0.07 -0.00 -0.24 -0.55 8.42 7.56 1p0wB1 LYS 452 HA -0.03 -0.04 0.24 -0.75 4.32 3.74 1p0wB1 LYS 452 HB2 -0.02 0.17 -0.28 -0.04 1.87 1.69 1p0wB1 LYS 452 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1p0wB1 LYS 452 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1p0wB1 LYS 452 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1p0wB1 ILE 453 H -0.01 0.10 -0.12 -0.55 8.25 7.67 1p0wB1 ILE 453 HA -0.01 0.22 0.91 -0.75 4.18 4.55 1p0wB1 ILE 453 HB -0.14 -0.04 0.04 -0.04 1.89 1.70 1p0wB1 ILE 453 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.32 1p0wB1 ILE 453 HG13 -0.07 0.12 -0.43 -0.04 1.21 0.79 1p0wB1 ILE 453 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 1p0wB1 ILE 453 HD13 -0.15 0.03 0.00 -0.04 0.88 0.72 1p0wB1 PRO 454 HA 0.00 -0.01 0.34 -0.51 4.44 4.27 1p0wB1 PRO 454 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 1p0wB1 PRO 454 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1p0wB1 PRO 454 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1p0wB1 PRO 454 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1p0wB1 PRO 454 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 1p0wB1 PRO 454 HD3 -0.00 0.47 0.24 -0.04 3.65 4.31 1p0wB1 LEU 455 H -0.03 0.17 0.07 -0.55 8.37 8.04 1p0wB1 LEU 455 HA 0.02 0.40 0.50 -0.75 4.35 4.51 1p0wB1 LEU 455 HB2 -0.07 -0.06 0.09 -0.04 1.64 1.56 1p0wB1 LEU 455 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.57 1p0wB1 LEU 455 HG -0.27 0.08 -0.04 -0.04 1.64 1.36 1p0wB1 LEU 455 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.67 1p0wB1 LEU 455 HD23 -0.20 0.04 0.02 -0.04 0.89 0.70