============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 1 0.840 15.717 -14.952 38.107 -99.200 -91.000 TYR 6 0.840 32.566 -7.146 37.028 -99.200 -91.000 TYR 7 0.840 33.029 3.150 37.727 -99.200 -91.000 TRP 10 1.040 39.202 1.109 31.915 -99.200 -91.000 TRP6 10 1.020 38.963 -0.887 33.171 -99.200 -91.000 TYR 13 0.840 41.708 8.397 34.426 -99.200 -91.000 PHE 21 1.000 34.967 10.849 37.712 -99.200 -91.000 PHE 28 1.000 16.545 3.234 44.514 -99.200 -91.000 HIS 32 0.900 24.686 -8.737 44.330 -99.200 -91.000 TYR 35 0.840 36.331 1.435 41.984 -99.200 -91.000 PHE 37 1.000 39.477 -5.356 36.696 -99.200 -91.000 HIS 44 0.900 49.985 -6.115 53.170 -99.200 -91.000 TRP 48 1.040 45.189 0.299 38.463 -99.200 -91.000 TRP6 48 1.020 46.174 -1.786 37.959 -99.200 -91.000 TRP 50 1.040 44.306 9.904 40.089 -99.200 -91.000 TRP6 50 1.020 43.289 11.821 41.020 -99.200 -91.000 TYR 56 0.840 38.175 2.045 46.642 -99.200 -91.000 TRP 78 1.040 40.625 -7.304 31.235 -99.200 -91.000 TRP6 78 1.020 40.193 -9.416 30.280 -99.200 -91.000 PHE 80 1.000 47.433 -8.464 39.837 -99.200 -91.000 PHE 85 1.000 45.155 -12.425 41.318 -99.200 -91.000 PHE 98 1.000 44.797 -11.075 47.754 -99.200 -91.000 PHE 105 1.000 41.797 -1.607 50.249 -99.200 -91.000 HIS 109 0.900 39.516 2.000 51.693 -99.200 -91.000 PHE 111 1.000 34.645 -1.351 47.709 -99.200 -91.000 TRP 118 1.040 44.962 -15.445 38.074 -99.200 -91.000 TRP6 118 1.020 45.766 -16.942 39.716 -99.200 -91.000 TYR 120 0.840 40.567 -14.818 31.330 -99.200 -91.000 HIS 128 0.900 49.754 -22.939 43.194 -99.200 -91.000 PHE 129 1.000 40.638 -19.100 40.293 -99.200 -91.000 PHE 140 1.000 36.146 -12.428 52.004 -99.200 -91.000 TYR 168 0.840 38.403 -20.515 35.351 -99.200 -91.000 HIS 176 0.900 35.574 -23.900 49.238 -99.200 -91.000 PHE 179 1.000 28.365 -12.691 42.715 -99.200 -91.000 TYR 185 0.840 31.953 -10.512 28.458 -99.200 -91.000 PHE 187 1.000 31.538 -17.052 24.089 -99.200 -91.000 HIS 188 0.900 34.680 -14.558 15.018 -99.200 -91.000 TRP 191 1.040 42.181 -14.636 17.326 -99.200 -91.000 TRP6 191 1.020 42.156 -16.803 16.358 -99.200 -91.000 HIS 197 0.900 26.845 -10.913 18.527 -99.200 -91.000 HIS 198 0.900 31.251 -9.356 21.965 -99.200 -91.000 PHE 202 1.000 19.954 -20.703 22.087 -99.200 -91.000 PHE 213 1.000 34.216 -27.075 22.040 -99.200 -91.000 TYR 218 0.840 30.530 -26.004 25.125 -99.200 -91.000 TYR 222 0.840 32.861 -27.922 29.590 -99.200 -91.000 PHE 240 1.000 32.341 -5.751 25.478 -99.200 -91.000 PHE 244 1.000 35.120 -8.690 14.045 -99.200 -91.000 PHE 266 1.000 32.084 10.204 23.151 -99.200 -91.000 TYR 275 0.840 23.074 -0.124 23.028 -99.200 -91.000 TYR 276 0.840 29.277 5.742 25.363 -99.200 -91.000 PHE 281 1.000 28.627 1.104 12.723 -99.200 -91.000 HIS 288 0.900 21.834 -7.265 7.643 -99.200 -91.000 TYR 297 0.840 25.387 -8.862 10.678 -99.200 -91.000 TRP 304 1.040 29.876 -7.492 10.048 -99.200 -91.000 TRP6 304 1.020 29.682 -8.853 11.975 -99.200 -91.000 TYR 307 0.840 24.571 -3.933 17.981 -99.200 -91.000 TYR 319 0.840 20.547 -20.084 27.704 -99.200 -91.000 TRP 331 1.040 33.289 -5.494 31.144 -99.200 -91.000 TRP6 331 1.020 34.554 -5.862 33.104 -99.200 -91.000 PHE 338 1.000 28.187 7.357 31.219 -99.200 -91.000 PHE 342 1.000 26.782 9.486 23.461 -99.200 -91.000 PHE 349 1.000 23.352 3.624 33.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwsA1 TYR 22 HA -0.01 0.19 0.33 -0.75 4.56 4.31 1nwsA1 TYR 22 HB2 0.01 -0.04 0.06 -0.04 3.06 3.04 1nwsA1 TYR 22 HB3 0.00 -0.09 -0.05 -0.04 2.98 2.80 1nwsA1 TYR 22 HD2 0.00 0.18 -0.02 -0.04 7.15 7.27 1nwsA1 TYR 22 HE2 -0.00 0.13 0.03 -0.04 6.85 6.97 1nwsA1 LYS 23 H 0.08 0.64 0.27 -0.55 8.42 8.86 1nwsA1 LYS 23 HA 0.05 0.05 0.49 -0.75 4.32 4.16 1nwsA1 LYS 23 HB2 -0.20 -0.03 -0.14 -0.04 1.87 1.46 1nwsA1 LYS 23 HB3 -0.42 -0.16 -0.13 -0.04 1.79 1.05 1nwsA1 LYS 23 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.32 1nwsA1 LYS 23 HG3 -0.03 0.14 0.03 -0.04 1.46 1.55 1nwsA1 LYS 23 HD2 -0.23 0.01 -0.12 -0.04 1.69 1.31 1nwsA1 LYS 23 HD3 -0.79 -0.14 -0.16 -0.04 1.68 0.55 1nwsA1 LYS 23 HE2 0.04 0.05 -0.08 -0.04 2.99 2.97 1nwsA1 LYS 23 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1nwsA1 LEU 24 H 0.06 0.08 0.06 -0.55 8.37 8.03 1nwsA1 LEU 24 HA -0.00 0.33 0.90 -0.75 4.35 4.82 1nwsA1 LEU 24 HB2 0.04 0.18 -0.04 -0.04 1.64 1.77 1nwsA1 LEU 24 HB3 0.04 -0.17 0.28 -0.04 1.64 1.74 1nwsA1 LEU 24 HG 0.02 -0.15 -0.06 -0.04 1.64 1.41 1nwsA1 LEU 24 HD13 0.03 0.03 -0.16 -0.04 0.93 0.78 1nwsA1 LEU 24 HD23 0.02 0.07 -0.02 -0.04 0.89 0.92 1nwsA1 VAL 25 H -0.09 0.41 -0.06 -0.55 8.24 7.95 1nwsA1 VAL 25 HA -0.02 0.12 0.58 -0.75 4.13 4.07 1nwsA1 VAL 25 HB -0.01 -0.06 0.01 -0.04 2.12 2.01 1nwsA1 VAL 25 HG13 0.03 -0.03 -0.35 -0.04 0.97 0.58 1nwsA1 VAL 25 HG23 -0.68 0.03 -0.23 -0.04 0.95 0.03 1nwsA1 CYS 26 H -0.01 0.86 0.39 -0.55 8.50 9.19 1nwsA1 CYS 26 HA 0.08 0.10 1.13 -0.75 4.58 5.13 1nwsA1 CYS 26 HB2 -0.04 0.08 0.15 -0.04 2.97 3.12 1nwsA1 CYS 26 HB3 -0.02 -0.13 0.02 -0.04 2.97 2.80 1nwsA1 TYR 27 H 0.13 0.49 0.33 -0.55 8.29 8.69 1nwsA1 TYR 27 HA -0.12 0.26 0.94 -0.75 4.56 4.88 1nwsA1 TYR 27 HB2 -0.36 0.07 0.26 -0.04 3.06 2.98 1nwsA1 TYR 27 HB3 -0.99 -0.08 -0.07 -0.04 2.98 1.81 1nwsA1 TYR 27 HD2 0.08 0.07 -0.16 -0.04 7.15 7.10 1nwsA1 TYR 27 HE2 0.33 0.01 -0.23 -0.04 6.85 6.91 1nwsA1 TYR 28 H -0.15 0.91 0.40 -0.55 8.29 8.89 1nwsA1 TYR 28 HA -0.40 -0.03 0.88 -0.75 4.56 4.25 1nwsA1 TYR 28 HB2 -0.20 0.06 -0.08 -0.04 3.06 2.80 1nwsA1 TYR 28 HB3 -0.21 0.09 0.05 -0.04 2.98 2.86 1nwsA1 TYR 28 HD2 -0.41 -0.06 -0.14 -0.04 7.15 6.50 1nwsA1 TYR 28 HE2 -0.35 -0.01 -0.26 -0.04 6.85 6.20 1nwsA1 THR 29 H -1.34 0.14 0.12 -0.55 8.28 6.65 1nwsA1 THR 29 HA -1.27 0.29 1.06 -0.75 4.39 3.71 1nwsA1 THR 29 HB -3.91 -0.02 0.05 -0.04 4.32 0.41 1nwsA1 THR 29 HG23 -1.13 0.01 -0.13 -0.04 1.22 -0.07 1nwsA1 SER 30 H -0.82 0.86 0.41 -0.55 8.46 8.37 1nwsA1 SER 30 HA -0.50 0.12 0.42 -0.75 4.49 3.77 1nwsA1 SER 30 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1nwsA1 SER 30 HB3 -0.47 0.06 0.11 -0.04 3.93 3.59 1nwsA1 TRP 31 H -0.27 0.08 -0.20 -0.55 7.97 7.04 1nwsA1 TRP 31 HA -0.28 0.12 0.54 -0.75 4.62 4.26 1nwsA1 TRP 31 HB2 0.08 0.07 0.13 -0.04 3.23 3.47 1nwsA1 TRP 31 HB3 0.01 -0.01 0.09 -0.04 3.23 3.28 1nwsA1 TRP 31 HD1 -0.01 0.07 -0.19 -0.04 7.22 7.04 1nwsA1 TRP 31 HE1 -0.03 0.03 -0.08 -0.04 10.20 10.08 1nwsA1 TRP 31 HE3 -0.19 -0.01 0.06 -0.04 7.59 7.41 1nwsA1 TRP 31 HZ2 0.22 0.02 -0.05 -0.04 7.44 7.59 1nwsA1 TRP 31 HZ3 -0.20 -0.01 -0.16 -0.04 7.13 6.72 1nwsA1 TRP 31 HH2 0.51 -0.00 -0.05 -0.04 7.19 7.61 1nwsA1 SER 32 H -0.88 0.46 -0.39 -0.55 8.46 7.10 1nwsA1 SER 32 HA -0.21 0.08 0.46 -0.75 4.49 4.07 1nwsA1 SER 32 HB2 -0.31 0.08 0.17 -0.04 3.95 3.85 1nwsA1 SER 32 HB3 -0.73 -0.16 0.12 -0.04 3.93 3.12 1nwsA1 GLN 33 H -0.54 0.24 -0.38 -0.55 8.47 7.25 1nwsA1 GLN 33 HA -0.50 0.06 0.48 -0.75 4.36 3.64 1nwsA1 GLN 33 HB2 -1.18 -0.03 0.04 -0.04 2.15 0.93 1nwsA1 GLN 33 HB3 -0.96 0.05 0.17 -0.04 2.02 1.23 1nwsA1 GLN 33 HG2 -0.99 0.16 0.19 -0.04 2.40 1.71 1nwsA1 GLN 33 HG3 -1.55 0.01 -0.12 -0.04 2.39 0.69 1nwsA1 GLN 33 HE21 -0.14 -0.18 -0.02 -0.04 6.97 6.59 1nwsA1 GLN 33 HE22 -0.31 0.23 0.06 -0.04 7.69 7.63 1nwsA1 TYR 34 H -0.32 0.23 -0.23 -0.55 8.29 7.41 1nwsA1 TYR 34 HA 0.16 0.12 0.46 -0.75 4.56 4.54 1nwsA1 TYR 34 HB2 0.16 0.08 0.04 -0.04 3.06 3.30 1nwsA1 TYR 34 HB3 0.15 -0.02 0.09 -0.04 2.98 3.16 1nwsA1 TYR 34 HD2 0.22 0.07 -0.04 -0.04 7.15 7.36 1nwsA1 TYR 34 HE2 0.40 -0.03 -0.02 -0.04 6.85 7.16 1nwsA1 ARG 35 H 0.12 0.18 -0.49 -0.55 8.46 7.72 1nwsA1 ARG 35 HA 0.21 0.01 0.37 -0.75 4.34 4.18 1nwsA1 ARG 35 HB2 0.20 0.07 -0.57 -0.04 1.90 1.55 1nwsA1 ARG 35 HB3 0.28 -0.02 -0.03 -0.04 1.80 1.99 1nwsA1 ARG 35 HG2 0.14 -0.09 0.03 -0.04 1.67 1.70 1nwsA1 ARG 35 HG3 0.07 0.11 0.06 -0.04 1.67 1.88 1nwsA1 ARG 35 HD2 0.22 -0.11 -0.13 -0.04 3.22 3.16 1nwsA1 ARG 35 HD3 0.20 0.24 0.08 -0.04 3.22 3.69 1nwsA1 GLU 36 H 0.19 0.10 0.21 -0.55 8.60 8.55 1nwsA1 GLU 36 HA 0.17 0.11 0.41 -0.75 4.29 4.23 1nwsA1 GLU 36 HB2 0.07 0.03 0.19 -0.04 2.09 2.34 1nwsA1 GLU 36 HB3 0.07 -0.05 -0.02 -0.04 1.99 1.95 1nwsA1 GLU 36 HG2 0.08 -0.03 0.12 -0.04 2.34 2.47 1nwsA1 GLU 36 HG3 0.08 0.06 0.11 -0.04 2.34 2.55 1nwsA1 GLY 37 H 0.16 0.11 0.17 -0.55 8.43 8.32 1nwsA1 GLY 37 HA2 0.17 0.08 0.36 -0.51 4.01 4.10 1nwsA1 GLY 37 HA3 0.26 -0.06 0.39 -0.51 4.01 4.09 1nwsA1 ASP 38 H 0.28 0.08 0.16 -0.55 8.40 8.38 1nwsA1 ASP 38 HA 0.07 0.13 0.39 -0.75 4.63 4.47 1nwsA1 ASP 38 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.64 1nwsA1 ASP 38 HB3 -0.11 -0.03 0.10 -0.04 2.70 2.62 1nwsA1 GLY 39 H 0.35 0.25 -0.44 -0.55 8.43 8.05 1nwsA1 GLY 39 HA2 -0.14 -0.14 0.35 -0.51 4.01 3.58 1nwsA1 GLY 39 HA3 0.35 -0.03 0.16 -0.51 4.01 3.97 1nwsA1 SER 40 H 0.24 0.42 -0.38 -0.55 8.46 8.20 1nwsA1 SER 40 HA 0.13 0.02 0.36 -0.75 4.49 4.25 1nwsA1 SER 40 HB2 0.24 0.19 0.07 -0.04 3.95 4.41 1nwsA1 SER 40 HB3 0.25 -0.07 0.05 -0.04 3.93 4.12 1nwsA1 CYS 41 H -0.11 0.38 0.13 -0.55 8.50 8.35 1nwsA1 CYS 41 HA -0.10 0.17 0.95 -0.75 4.58 4.84 1nwsA1 CYS 41 HB2 -0.78 0.20 -0.05 -0.04 2.97 2.29 1nwsA1 CYS 41 HB3 -0.33 -0.14 0.05 -0.04 2.97 2.51 1nwsA1 PHE 42 H 0.12 0.25 0.11 -0.55 8.34 8.26 1nwsA1 PHE 42 HA -0.02 0.22 0.89 -0.75 4.62 4.95 1nwsA1 PHE 42 HB2 -0.03 0.03 0.02 -0.04 3.15 3.13 1nwsA1 PHE 42 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.91 1nwsA1 PHE 42 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.09 1nwsA1 PHE 42 HE2 0.04 0.04 -0.04 -0.04 7.38 7.38 1nwsA1 PHE 42 HZ 0.14 -0.01 -0.05 -0.04 7.32 7.36 1nwsA1 PRO 43 HA -0.51 0.04 0.31 -0.51 4.44 3.76 1nwsA1 PRO 43 HB2 -0.11 0.03 -0.13 -0.04 2.28 2.03 1nwsA1 PRO 43 HB3 -0.23 0.08 -0.00 -0.04 2.02 1.82 1nwsA1 PRO 43 HG2 -0.01 0.10 0.08 -0.04 2.03 2.16 1nwsA1 PRO 43 HG3 -0.98 -0.02 0.01 -0.04 2.03 1.00 1nwsA1 PRO 43 HD2 0.11 0.11 0.18 -0.04 3.68 4.04 1nwsA1 PRO 43 HD3 -0.18 0.15 0.20 -0.04 3.65 3.78 1nwsA1 ASP 44 H -0.00 0.03 -0.39 -0.55 8.40 7.49 1nwsA1 ASP 44 HA -0.05 0.23 0.42 -0.75 4.63 4.47 1nwsA1 ASP 44 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 1nwsA1 ASP 44 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.68 1nwsA1 ALA 45 H -0.00 0.58 -0.34 -0.55 8.40 8.09 1nwsA1 ALA 45 HA 0.09 0.15 0.67 -0.75 4.34 4.50 1nwsA1 ALA 45 HB3 0.11 -0.01 0.09 -0.04 1.41 1.56 1nwsA1 LEU 46 H -0.02 0.42 -0.33 -0.55 8.37 7.89 1nwsA1 LEU 46 HA 0.17 0.02 0.67 -0.75 4.35 4.45 1nwsA1 LEU 46 HB2 -0.12 0.20 0.03 -0.04 1.64 1.71 1nwsA1 LEU 46 HB3 -0.16 -0.04 -0.08 -0.04 1.64 1.32 1nwsA1 LEU 46 HG -0.19 0.01 -0.06 -0.04 1.64 1.36 1nwsA1 LEU 46 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.56 1nwsA1 LEU 46 HD23 0.06 -0.03 -0.19 -0.04 0.89 0.69 1nwsA1 ASP 47 H -0.37 0.06 0.11 -0.55 8.40 7.65 1nwsA1 ASP 47 HA -0.01 0.13 0.53 -0.75 4.63 4.52 1nwsA1 ASP 47 HB2 0.02 0.09 0.07 -0.04 2.71 2.85 1nwsA1 ASP 47 HB3 -0.34 -0.05 0.18 -0.04 2.70 2.44 1nwsA1 ARG 48 H -0.12 0.22 0.20 -0.55 8.46 8.22 1nwsA1 ARG 48 HA -0.22 0.09 0.30 -0.75 4.34 3.76 1nwsA1 ARG 48 HB2 -0.47 0.21 0.10 -0.04 1.90 1.70 1nwsA1 ARG 48 HB3 -0.24 0.00 0.18 -0.04 1.80 1.70 1nwsA1 ARG 48 HG2 -0.19 -0.06 0.11 -0.04 1.67 1.49 1nwsA1 ARG 48 HG3 -1.02 -0.03 -0.08 -0.04 1.67 0.50 1nwsA1 ARG 48 HD2 -0.16 -0.04 -0.04 -0.04 3.22 2.94 1nwsA1 ARG 48 HD3 -0.76 0.06 -0.14 -0.04 3.22 2.34 1nwsA1 PHE 49 H -0.02 -0.06 -0.36 -0.55 8.34 7.35 1nwsA1 PHE 49 HA -0.04 0.31 0.76 -0.75 4.62 4.90 1nwsA1 PHE 49 HB2 -0.02 -0.08 -0.03 -0.04 3.15 2.97 1nwsA1 PHE 49 HB3 -0.02 0.05 0.04 -0.04 3.06 3.08 1nwsA1 PHE 49 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 1nwsA1 PHE 49 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 1nwsA1 PHE 49 HZ -0.02 0.11 -0.08 -0.04 7.32 7.29 1nwsA1 LEU 50 H -0.05 0.19 -0.28 -0.55 8.37 7.68 1nwsA1 LEU 50 HA 0.01 0.05 0.36 -0.75 4.35 4.01 1nwsA1 LEU 50 HB2 -0.18 -0.10 0.08 -0.04 1.64 1.40 1nwsA1 LEU 50 HB3 -0.23 0.10 0.12 -0.04 1.64 1.59 1nwsA1 LEU 50 HG -0.13 0.04 -0.27 -0.04 1.64 1.24 1nwsA1 LEU 50 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1nwsA1 LEU 50 HD23 -0.64 -0.05 -0.02 -0.04 0.89 0.13 1nwsA1 CYS 51 H -0.08 0.15 -0.12 -0.55 8.50 7.90 1nwsA1 CYS 51 HA -0.00 0.20 0.89 -0.75 4.58 4.92 1nwsA1 CYS 51 HB2 -0.05 0.00 -0.11 -0.04 2.97 2.78 1nwsA1 CYS 51 HB3 -0.00 0.34 0.26 -0.04 2.97 3.53 1nwsA1 THR 52 H 0.06 0.20 0.27 -0.55 8.28 8.26 1nwsA1 THR 52 HA -0.02 0.23 0.70 -0.75 4.39 4.55 1nwsA1 THR 52 HB 0.05 0.09 0.07 -0.04 4.32 4.49 1nwsA1 THR 52 HG23 0.06 0.07 0.03 -0.04 1.22 1.35 1nwsA1 HIS 53 H 0.13 0.27 0.10 -0.55 8.41 8.36 1nwsA1 HIS 53 HA -0.01 0.46 0.85 -0.75 4.63 5.18 1nwsA1 HIS 53 HB2 -0.07 -0.18 -0.08 -0.04 3.26 2.89 1nwsA1 HIS 53 HB3 0.03 -0.03 -0.19 -0.04 3.20 2.97 1nwsA1 HIS 53 HD2 0.19 -0.05 -0.22 -0.04 6.97 6.85 1nwsA1 HIS 53 HE1 -0.04 0.08 -0.12 -0.04 7.75 7.62 1nwsA1 ILE 54 H 0.04 0.59 0.26 -0.55 8.25 8.58 1nwsA1 ILE 54 HA -0.03 0.24 1.08 -0.75 4.18 4.72 1nwsA1 ILE 54 HB -0.02 0.07 0.07 -0.04 1.89 1.98 1nwsA1 ILE 54 HG12 -0.06 -0.06 -0.09 -0.04 1.49 1.23 1nwsA1 ILE 54 HG13 -0.06 0.05 -0.44 -0.04 1.21 0.72 1nwsA1 ILE 54 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.61 1nwsA1 ILE 54 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.59 1nwsA1 ILE 55 H -0.16 0.76 0.33 -0.55 8.25 8.63 1nwsA1 ILE 55 HA 0.01 0.32 1.06 -0.75 4.18 4.82 1nwsA1 ILE 55 HB -0.91 -0.11 -0.06 -0.04 1.89 0.77 1nwsA1 ILE 55 HG12 -0.00 0.05 -0.34 -0.04 1.49 1.15 1nwsA1 ILE 55 HG13 -0.17 -0.00 -0.39 -0.04 1.21 0.61 1nwsA1 ILE 55 HG23 -0.02 -0.01 -0.39 -0.04 0.93 0.47 1nwsA1 ILE 55 HD13 -0.15 -0.01 -0.32 -0.04 0.88 0.36 1nwsA1 TYR 56 H 0.15 0.72 0.39 -0.55 8.29 9.00 1nwsA1 TYR 56 HA 0.08 0.09 0.74 -0.75 4.56 4.72 1nwsA1 TYR 56 HB2 0.22 0.12 0.09 -0.04 3.06 3.44 1nwsA1 TYR 56 HB3 -0.01 -0.06 0.20 -0.04 2.98 3.06 1nwsA1 TYR 56 HD2 0.20 0.01 -0.21 -0.04 7.15 7.11 1nwsA1 TYR 56 HE2 0.25 -0.03 -0.11 -0.04 6.85 6.92 1nwsA1 SER 57 H -0.59 0.50 0.41 -0.55 8.46 8.25 1nwsA1 SER 57 HA -0.20 0.22 1.06 -0.75 4.49 4.82 1nwsA1 SER 57 HB2 -0.80 -0.02 0.15 -0.04 3.95 3.24 1nwsA1 SER 57 HB3 -2.32 -0.06 0.00 -0.04 3.93 1.51 1nwsA1 PHE 58 H 0.05 0.14 0.22 -0.55 8.34 8.19 1nwsA1 PHE 58 HA 0.13 0.26 0.55 -0.75 4.62 4.81 1nwsA1 PHE 58 HB2 -0.27 -0.03 -0.02 -0.04 3.15 2.78 1nwsA1 PHE 58 HB3 0.02 0.14 -0.01 -0.04 3.06 3.17 1nwsA1 PHE 58 HD2 0.07 0.09 -0.18 -0.04 7.28 7.21 1nwsA1 PHE 58 HE2 0.37 0.02 -0.07 -0.04 7.38 7.66 1nwsA1 PHE 58 HZ 0.37 0.04 -0.06 -0.04 7.32 7.63 1nwsA1 ALA 59 H 0.33 0.71 0.41 -0.55 8.40 9.30 1nwsA1 ALA 59 HA 0.41 0.02 0.79 -0.75 4.34 4.80 1nwsA1 ALA 59 HB3 0.17 0.01 -0.05 -0.04 1.41 1.51 1nwsA1 ASN 60 H 0.37 0.48 0.11 -0.55 8.53 8.95 1nwsA1 ASN 60 HA 0.56 0.10 0.75 -0.75 4.76 5.42 1nwsA1 ASN 60 HB2 0.70 -0.07 -0.02 -0.04 2.88 3.44 1nwsA1 ASN 60 HB3 0.19 0.22 -0.08 -0.04 2.79 3.08 1nwsA1 ASN 60 HD21 -0.25 0.02 -0.06 -0.04 7.03 6.70 1nwsA1 ASN 60 HD22 -0.18 0.08 -0.05 -0.04 7.74 7.54 1nwsA1 ILE 61 H 0.09 0.20 0.07 -0.55 8.25 8.07 1nwsA1 ILE 61 HA 0.02 0.40 0.77 -0.75 4.18 4.61 1nwsA1 ILE 61 HB -0.01 -0.07 0.03 -0.04 1.89 1.79 1nwsA1 ILE 61 HG12 -0.15 0.14 -0.20 -0.04 1.49 1.24 1nwsA1 ILE 61 HG13 -0.14 -0.08 -0.49 -0.04 1.21 0.46 1nwsA1 ILE 61 HG23 -0.22 -0.02 -0.33 -0.04 0.93 0.32 1nwsA1 ILE 61 HD13 -1.32 -0.01 -0.19 -0.04 0.88 -0.68 1nwsA1 SER 62 H 0.03 0.67 0.11 -0.55 8.46 8.73 1nwsA1 SER 62 HA -0.06 0.11 0.91 -0.75 4.49 4.70 1nwsA1 SER 62 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1nwsA1 SER 62 HB3 -0.03 0.03 -0.06 -0.04 3.93 3.83 1nwsA1 ASN 63 H -0.02 0.16 0.11 -0.55 8.53 8.24 1nwsA1 ASN 63 HA 0.02 0.02 0.29 -0.75 4.76 4.34 1nwsA1 ASN 63 HB2 0.03 0.23 0.01 -0.04 2.88 3.11 1nwsA1 ASN 63 HB3 0.06 0.03 0.17 -0.04 2.79 3.00 1nwsA1 ASN 63 HD21 -0.03 0.00 -0.08 -0.04 7.03 6.88 1nwsA1 ASN 63 HD22 -0.03 0.09 -0.21 -0.04 7.74 7.54 1nwsA1 ASP 64 H 0.00 0.00 -0.38 -0.55 8.40 7.47 1nwsA1 ASP 64 HA -0.03 -0.03 0.10 -0.75 4.63 3.91 1nwsA1 ASP 64 HB2 0.04 0.22 -0.04 -0.04 2.71 2.89 1nwsA1 ASP 64 HB3 0.01 0.10 0.19 -0.04 2.70 2.96 1nwsA1 HIS 65 H 0.15 0.15 -0.50 -0.55 8.41 7.67 1nwsA1 HIS 65 HA 0.12 0.19 0.79 -0.75 4.63 4.98 1nwsA1 HIS 65 HB2 0.04 0.16 -0.01 -0.04 3.26 3.42 1nwsA1 HIS 65 HB3 0.05 0.09 -0.08 -0.04 3.20 3.22 1nwsA1 HIS 65 HD2 0.07 0.00 0.03 -0.04 6.97 7.03 1nwsA1 HIS 65 HE1 0.03 -0.08 -0.03 -0.04 7.75 7.63 1nwsA1 ILE 66 H 0.11 0.20 0.05 -0.55 8.25 8.07 1nwsA1 ILE 66 HA 0.07 0.10 0.50 -0.75 4.18 4.10 1nwsA1 ILE 66 HB 0.05 0.01 0.01 -0.04 1.89 1.93 1nwsA1 ILE 66 HG12 -0.28 0.01 -0.10 -0.04 1.49 1.08 1nwsA1 ILE 66 HG13 -0.81 -0.01 -0.27 -0.04 1.21 0.08 1nwsA1 ILE 66 HG23 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1nwsA1 ILE 66 HD13 0.06 0.02 -0.06 -0.04 0.88 0.87 1nwsA1 ASP 67 H -0.06 0.61 0.24 -0.55 8.40 8.64 1nwsA1 ASP 67 HA -0.09 0.13 0.66 -0.75 4.63 4.57 1nwsA1 ASP 67 HB2 0.05 0.12 -0.37 -0.04 2.71 2.47 1nwsA1 ASP 67 HB3 0.05 -0.09 -0.16 -0.04 2.70 2.46 1nwsA1 THR 68 H 0.27 0.14 0.10 -0.55 8.28 8.24 1nwsA1 THR 68 HA 0.37 0.06 0.47 -0.75 4.39 4.53 1nwsA1 THR 68 HB 0.12 -0.08 0.09 -0.04 4.32 4.42 1nwsA1 THR 68 HG23 0.15 0.01 0.03 -0.04 1.22 1.37 1nwsA1 TRP 69 H 0.41 -0.01 0.23 -0.55 7.97 8.06 1nwsA1 TRP 69 HA 0.13 0.23 0.89 -0.75 4.62 5.12 1nwsA1 TRP 69 HB2 0.22 0.01 -0.02 -0.04 3.23 3.40 1nwsA1 TRP 69 HB3 0.25 -0.02 0.24 -0.04 3.23 3.66 1nwsA1 TRP 69 HD1 0.23 -0.06 -0.38 -0.04 7.22 6.97 1nwsA1 TRP 69 HE1 0.16 -0.01 -0.05 -0.04 10.20 10.26 1nwsA1 TRP 69 HE3 0.16 -0.01 -0.20 -0.04 7.59 7.50 1nwsA1 TRP 69 HZ2 0.04 -0.00 -0.04 -0.04 7.44 7.40 1nwsA1 TRP 69 HZ3 0.05 0.01 -0.07 -0.04 7.13 7.08 1nwsA1 TRP 69 HH2 -0.01 0.18 -0.31 -0.04 7.19 7.01 1nwsA1 GLU 70 H 0.46 0.03 0.22 -0.55 8.60 8.77 1nwsA1 GLU 70 HA 0.44 0.21 0.73 -0.75 4.29 4.91 1nwsA1 GLU 70 HB2 0.37 0.02 0.13 -0.04 2.09 2.57 1nwsA1 GLU 70 HB3 0.08 -0.09 0.03 -0.04 1.99 1.96 1nwsA1 GLU 70 HG2 0.23 0.09 -0.01 -0.04 2.34 2.60 1nwsA1 GLU 70 HG3 0.42 -0.05 0.08 -0.04 2.34 2.74 1nwsA1 TRP 71 H 0.56 0.22 0.16 -0.55 7.97 8.37 1nwsA1 TRP 71 HA 0.08 0.11 0.31 -0.75 4.62 4.36 1nwsA1 TRP 71 HB2 0.07 0.06 0.07 -0.04 3.23 3.39 1nwsA1 TRP 71 HB3 0.08 0.05 0.15 -0.04 3.23 3.47 1nwsA1 TRP 71 HD1 0.21 -0.00 0.11 -0.04 7.22 7.49 1nwsA1 TRP 71 HE1 0.37 0.05 -0.00 -0.04 10.20 10.57 1nwsA1 TRP 71 HE3 0.07 0.02 -0.18 -0.04 7.59 7.46 1nwsA1 TRP 71 HZ2 0.25 0.04 -0.03 -0.04 7.44 7.66 1nwsA1 TRP 71 HZ3 0.07 0.03 -0.05 -0.04 7.13 7.14 1nwsA1 TRP 71 HH2 0.12 0.04 -0.03 -0.04 7.19 7.28 1nwsA1 ASN 72 H -1.04 0.02 -0.45 -0.55 8.53 6.51 1nwsA1 ASN 72 HA -0.46 0.26 0.92 -0.75 4.76 4.72 1nwsA1 ASN 72 HB2 -0.71 -0.01 0.16 -0.04 2.88 2.28 1nwsA1 ASN 72 HB3 -2.80 0.07 -0.03 -0.04 2.79 -0.01 1nwsA1 ASN 72 HD21 -0.08 0.05 -0.02 -0.04 7.03 6.94 1nwsA1 ASN 72 HD22 -0.18 0.03 0.00 -0.04 7.74 7.55 1nwsA1 ASP 73 H -0.20 0.68 -0.14 -0.55 8.40 8.18 1nwsA1 ASP 73 HA -0.20 0.03 0.37 -0.75 4.63 4.07 1nwsA1 ASP 73 HB2 -0.22 0.07 0.18 -0.04 2.71 2.70 1nwsA1 ASP 73 HB3 -0.93 0.09 -0.00 -0.04 2.70 1.82 1nwsA1 VAL 74 H -0.39 0.17 -0.10 -0.55 8.24 7.37 1nwsA1 VAL 74 HA -0.57 0.11 0.33 -0.75 4.13 3.25 1nwsA1 VAL 74 HB -0.11 -0.03 0.05 -0.04 2.12 1.99 1nwsA1 VAL 74 HG13 0.06 0.04 -0.08 -0.04 0.97 0.94 1nwsA1 VAL 74 HG23 -0.14 0.01 0.04 -0.04 0.95 0.83 1nwsA1 THR 75 H -0.20 0.09 -0.31 -0.55 8.28 7.32 1nwsA1 THR 75 HA -0.07 0.08 0.37 -0.75 4.39 4.03 1nwsA1 THR 75 HB -0.14 0.08 0.12 -0.04 4.32 4.34 1nwsA1 THR 75 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 1nwsA1 LEU 76 H -0.16 0.46 -0.05 -0.55 8.37 8.08 1nwsA1 LEU 76 HA 0.03 -0.01 0.48 -0.75 4.35 4.10 1nwsA1 LEU 76 HB2 0.08 0.05 0.13 -0.04 1.64 1.86 1nwsA1 LEU 76 HB3 0.22 -0.06 0.09 -0.04 1.64 1.85 1nwsA1 LEU 76 HG -0.07 0.22 0.04 -0.04 1.64 1.79 1nwsA1 LEU 76 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 1nwsA1 LEU 76 HD23 0.30 -0.02 -0.02 -0.04 0.89 1.12 1nwsA1 TYR 77 H -0.18 0.69 -0.12 -0.55 8.29 8.13 1nwsA1 TYR 77 HA -0.31 -0.04 0.39 -0.75 4.56 3.85 1nwsA1 TYR 77 HB2 -0.16 0.19 0.24 -0.04 3.06 3.29 1nwsA1 TYR 77 HB3 -0.29 0.18 0.01 -0.04 2.98 2.84 1nwsA1 TYR 77 HD2 -0.62 0.02 -0.05 -0.04 7.15 6.45 1nwsA1 TYR 77 HE2 -0.47 -0.03 -0.10 -0.04 6.85 6.21 1nwsA1 GLY 78 H -0.00 0.51 -0.02 -0.55 8.43 8.37 1nwsA1 GLY 78 HA2 -0.09 0.11 0.40 -0.51 4.01 3.92 1nwsA1 GLY 78 HA3 -0.05 0.05 0.31 -0.51 4.01 3.81 1nwsA1 MET 79 H -0.04 0.38 -0.25 -0.55 8.47 8.02 1nwsA1 MET 79 HA -0.05 0.03 0.38 -0.75 4.52 4.12 1nwsA1 MET 79 HB2 -0.01 0.14 0.17 -0.04 2.15 2.41 1nwsA1 MET 79 HB3 -0.02 0.01 0.08 -0.04 2.03 2.05 1nwsA1 MET 79 HG2 -0.03 -0.04 -0.01 -0.04 2.63 2.51 1nwsA1 MET 79 HG3 -0.03 0.05 0.04 -0.04 2.56 2.58 1nwsA1 MET 79 HE3 -0.03 0.03 -0.08 -0.04 2.10 1.98 1nwsA1 LEU 80 H -0.06 0.56 -0.22 -0.55 8.37 8.11 1nwsA1 LEU 80 HA -0.11 0.02 0.43 -0.75 4.35 3.94 1nwsA1 LEU 80 HB2 -0.02 -0.16 0.08 -0.04 1.64 1.49 1nwsA1 LEU 80 HB3 -0.05 0.17 0.21 -0.04 1.64 1.93 1nwsA1 LEU 80 HG -0.07 0.12 -0.40 -0.04 1.64 1.24 1nwsA1 LEU 80 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1nwsA1 LEU 80 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.96 1nwsA1 ASN 81 H -0.16 0.73 0.08 -0.55 8.53 8.63 1nwsA1 ASN 81 HA -0.16 0.06 0.44 -0.75 4.76 4.34 1nwsA1 ASN 81 HB2 -0.21 -0.01 0.11 -0.04 2.88 2.73 1nwsA1 ASN 81 HB3 -0.20 0.00 0.11 -0.04 2.79 2.66 1nwsA1 ASN 81 HD21 -1.45 -0.19 -0.18 -0.04 7.03 5.17 1nwsA1 ASN 81 HD22 -0.46 -0.03 -0.13 -0.04 7.74 7.09 1nwsA1 THR 82 H -0.10 0.46 -0.42 -0.55 8.28 7.67 1nwsA1 THR 82 HA -0.08 0.02 0.43 -0.75 4.39 4.01 1nwsA1 THR 82 HB -0.07 0.15 0.08 -0.04 4.32 4.44 1nwsA1 THR 82 HG23 -0.05 -0.04 -0.06 -0.04 1.22 1.03 1nwsA1 LEU 83 H -0.11 0.40 -0.35 -0.55 8.37 7.77 1nwsA1 LEU 83 HA -0.13 -0.06 0.37 -0.75 4.35 3.78 1nwsA1 LEU 83 HB2 -0.13 0.25 0.08 -0.04 1.64 1.80 1nwsA1 LEU 83 HB3 -0.17 -0.09 0.05 -0.04 1.64 1.39 1nwsA1 LEU 83 HG -0.10 0.08 0.10 -0.04 1.64 1.68 1nwsA1 LEU 83 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.77 1nwsA1 LEU 83 HD23 -0.10 -0.04 0.07 -0.04 0.89 0.77 1nwsA1 LYS 84 H -0.12 0.41 -0.66 -0.55 8.42 7.50 1nwsA1 LYS 84 HA -0.14 0.24 0.50 -0.75 4.32 4.17 1nwsA1 LYS 84 HB2 -0.11 0.20 0.11 -0.04 1.87 2.02 1nwsA1 LYS 84 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 1nwsA1 LYS 84 HG2 -0.11 0.12 -0.04 -0.04 1.46 1.39 1nwsA1 LYS 84 HG3 -0.12 -0.13 -0.06 -0.04 1.46 1.12 1nwsA1 LYS 84 HD2 -0.09 0.01 0.05 -0.04 1.69 1.63 1nwsA1 LYS 84 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.49 1nwsA1 LYS 84 HE2 -0.14 -0.13 0.04 -0.04 2.99 2.72 1nwsA1 LYS 84 HE3 -0.13 0.03 0.08 -0.04 2.99 2.93 1nwsA1 ASN 85 H -0.09 0.59 -0.23 -0.55 8.53 8.26 1nwsA1 ASN 85 HA -0.06 0.05 0.33 -0.75 4.76 4.33 1nwsA1 ASN 85 HB2 -0.05 -0.02 0.17 -0.04 2.88 2.94 1nwsA1 ASN 85 HB3 -0.04 -0.07 0.00 -0.04 2.79 2.64 1nwsA1 ASN 85 HD21 -0.05 -0.07 0.07 -0.04 7.03 6.93 1nwsA1 ASN 85 HD22 -0.05 -0.04 0.08 -0.04 7.74 7.69 1nwsA1 ARG 86 H -0.08 0.16 -0.08 -0.55 8.46 7.91 1nwsA1 ARG 86 HA 0.01 0.08 0.51 -0.75 4.34 4.18 1nwsA1 ARG 86 HB2 -0.06 0.04 0.01 -0.04 1.90 1.85 1nwsA1 ARG 86 HB3 0.10 0.00 0.10 -0.04 1.80 1.96 1nwsA1 ARG 86 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1nwsA1 ARG 86 HG3 -0.03 0.01 0.05 -0.04 1.67 1.65 1nwsA1 ARG 86 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1nwsA1 ARG 86 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1nwsA1 ASN 87 H -0.13 0.20 -0.69 -0.55 8.53 7.36 1nwsA1 ASN 87 HA -0.00 0.13 0.87 -0.75 4.76 5.01 1nwsA1 ASN 87 HB2 -0.79 -0.09 -0.16 -0.04 2.88 1.79 1nwsA1 ASN 87 HB3 -0.34 0.14 0.16 -0.04 2.79 2.71 1nwsA1 ASN 87 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 1nwsA1 ASN 87 HD22 -0.75 -0.07 -0.20 -0.04 7.74 6.68 1nwsA1 PRO 88 HA -0.05 0.21 0.50 -0.51 4.44 4.58 1nwsA1 PRO 88 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.20 1nwsA1 PRO 88 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1nwsA1 PRO 88 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 1nwsA1 PRO 88 HG3 -0.02 0.16 0.03 -0.04 2.03 2.17 1nwsA1 PRO 88 HD2 0.02 0.01 0.15 -0.04 3.68 3.82 1nwsA1 PRO 88 HD3 0.01 0.24 -0.33 -0.04 3.65 3.53 1nwsA1 ASN 89 H -0.02 0.03 -0.20 -0.55 8.53 7.80 1nwsA1 ASN 89 HA -0.04 0.09 0.48 -0.75 4.76 4.54 1nwsA1 ASN 89 HB2 0.00 -0.02 0.02 -0.04 2.88 2.84 1nwsA1 ASN 89 HB3 -0.02 0.02 0.01 -0.04 2.79 2.76 1nwsA1 ASN 89 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.95 1nwsA1 ASN 89 HD22 0.00 0.03 0.00 -0.04 7.74 7.73 1nwsA1 LEU 90 H -0.09 0.13 -0.31 -0.55 8.37 7.55 1nwsA1 LEU 90 HA -0.12 0.07 0.43 -0.75 4.35 3.97 1nwsA1 LEU 90 HB2 -0.16 0.05 0.10 -0.04 1.64 1.58 1nwsA1 LEU 90 HB3 -0.14 0.13 0.09 -0.04 1.64 1.68 1nwsA1 LEU 90 HG -0.11 -0.03 -0.42 -0.04 1.64 1.04 1nwsA1 LEU 90 HD13 -0.11 0.02 -0.23 -0.04 0.93 0.57 1nwsA1 LEU 90 HD23 -0.16 -0.02 -0.17 -0.04 0.89 0.50 1nwsA1 LYS 91 H -0.25 0.64 0.41 -0.55 8.42 8.67 1nwsA1 LYS 91 HA -0.10 0.17 0.81 -0.75 4.32 4.44 1nwsA1 LYS 91 HB2 -0.49 0.18 0.17 -0.04 1.87 1.69 1nwsA1 LYS 91 HB3 -0.37 -0.20 -0.01 -0.04 1.79 1.16 1nwsA1 LYS 91 HG2 -0.01 -0.06 -0.04 -0.04 1.46 1.31 1nwsA1 LYS 91 HG3 -0.02 -0.11 0.08 -0.04 1.46 1.37 1nwsA1 LYS 91 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1nwsA1 LYS 91 HD3 -0.09 0.16 -0.06 -0.04 1.68 1.66 1nwsA1 LYS 91 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1nwsA1 LYS 91 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 1nwsA1 THR 92 H 0.01 0.21 0.21 -0.55 8.28 8.17 1nwsA1 THR 92 HA 0.07 0.18 1.08 -0.75 4.39 4.96 1nwsA1 THR 92 HB 0.01 0.04 0.14 -0.04 4.32 4.46 1nwsA1 THR 92 HG23 0.25 -0.01 -0.12 -0.04 1.22 1.30 1nwsA1 LEU 93 H 0.15 0.55 0.30 -0.55 8.37 8.82 1nwsA1 LEU 93 HA 0.11 0.26 1.02 -0.75 4.35 4.98 1nwsA1 LEU 93 HB2 0.09 -0.10 -0.23 -0.04 1.64 1.35 1nwsA1 LEU 93 HB3 0.05 0.00 -0.41 -0.04 1.64 1.24 1nwsA1 LEU 93 HG 0.14 0.08 -0.40 -0.04 1.64 1.43 1nwsA1 LEU 93 HD13 0.30 -0.04 -0.49 -0.04 0.93 0.66 1nwsA1 LEU 93 HD23 0.11 0.02 -0.45 -0.04 0.89 0.54 1nwsA1 LEU 94 H -0.22 0.68 0.38 -0.55 8.37 8.66 1nwsA1 LEU 94 HA -0.33 0.08 1.00 -0.75 4.35 4.34 1nwsA1 LEU 94 HB2 -2.02 0.05 0.01 -0.04 1.64 -0.36 1nwsA1 LEU 94 HB3 -0.46 0.05 0.15 -0.04 1.64 1.34 1nwsA1 LEU 94 HG -0.07 -0.04 -0.29 -0.04 1.64 1.20 1nwsA1 LEU 94 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.73 1nwsA1 LEU 94 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 1nwsA1 SER 95 H 0.09 0.80 0.33 -0.55 8.46 9.14 1nwsA1 SER 95 HA 0.18 0.29 1.04 -0.75 4.49 5.24 1nwsA1 SER 95 HB2 0.29 -0.03 -0.15 -0.04 3.95 4.01 1nwsA1 SER 95 HB3 0.26 -0.02 0.12 -0.04 3.93 4.25 1nwsA1 VAL 96 H 0.20 0.65 0.37 -0.55 8.24 8.91 1nwsA1 VAL 96 HA 0.21 0.15 1.09 -0.75 4.13 4.83 1nwsA1 VAL 96 HB 0.16 0.01 -0.06 -0.04 2.12 2.19 1nwsA1 VAL 96 HG13 0.30 0.00 0.02 -0.04 0.97 1.25 1nwsA1 VAL 96 HG23 -0.07 0.05 -0.23 -0.04 0.95 0.66 1nwsA1 GLY 97 H 0.02 0.50 0.20 -0.55 8.43 8.60 1nwsA1 GLY 97 HA2 -0.72 -0.03 0.28 -0.51 4.01 3.03 1nwsA1 GLY 97 HA3 -0.16 0.24 0.78 -0.51 4.01 4.36 1nwsA1 GLY 98 H -0.74 0.65 0.23 -0.55 8.43 8.03 1nwsA1 GLY 98 HA2 -2.08 0.03 0.33 -0.51 4.01 1.79 1nwsA1 GLY 98 HA3 -1.50 0.13 0.77 -0.51 4.01 2.91 1nwsA1 TRP 99 H -0.30 0.13 0.16 -0.55 7.97 7.41 1nwsA1 TRP 99 HA -0.14 0.21 0.60 -0.75 4.62 4.54 1nwsA1 TRP 99 HB2 -0.17 -0.01 0.10 -0.04 3.23 3.12 1nwsA1 TRP 99 HB3 -0.09 0.07 0.06 -0.04 3.23 3.23 1nwsA1 TRP 99 HD1 0.06 -0.03 0.06 -0.04 7.22 7.27 1nwsA1 TRP 99 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.09 1nwsA1 TRP 99 HE3 -0.07 0.04 0.02 -0.04 7.59 7.54 1nwsA1 TRP 99 HZ2 -0.34 0.01 -0.09 -0.04 7.44 6.97 1nwsA1 TRP 99 HZ3 0.18 0.01 -0.05 -0.04 7.13 7.23 1nwsA1 TRP 99 HH2 0.07 0.02 -0.07 -0.04 7.19 7.17 1nwsA1 ASN 100 H -0.01 0.06 0.00 -0.55 8.53 8.04 1nwsA1 ASN 100 HA 0.13 0.16 0.47 -0.75 4.76 4.77 1nwsA1 ASN 100 HB2 0.13 -0.01 0.02 -0.04 2.88 2.98 1nwsA1 ASN 100 HB3 0.28 0.07 0.13 -0.04 2.79 3.23 1nwsA1 ASN 100 HD21 -0.19 0.03 0.01 -0.04 7.03 6.84 1nwsA1 ASN 100 HD22 -0.07 -0.00 0.02 -0.04 7.74 7.64 1nwsA1 PHE 101 H 0.12 0.09 -1.00 -0.55 8.34 7.00 1nwsA1 PHE 101 HA 0.26 0.09 0.37 -0.75 4.62 4.59 1nwsA1 PHE 101 HB2 -0.11 0.20 -0.29 -0.04 3.15 2.91 1nwsA1 PHE 101 HB3 -0.05 -0.08 -0.11 -0.04 3.06 2.77 1nwsA1 PHE 101 HD2 0.01 0.06 -0.24 -0.04 7.28 7.07 1nwsA1 PHE 101 HE2 -0.33 -0.10 -0.11 -0.04 7.38 6.80 1nwsA1 PHE 101 HZ -0.67 0.03 -0.12 -0.04 7.32 6.52 1nwsA1 GLY 102 H 0.24 0.17 -0.13 -0.55 8.43 8.16 1nwsA1 GLY 102 HA2 0.12 0.07 0.35 -0.51 4.01 4.04 1nwsA1 GLY 102 HA3 0.05 0.24 0.88 -0.51 4.01 4.68 1nwsA1 SER 103 H 0.17 0.30 0.10 -0.55 8.46 8.49 1nwsA1 SER 103 HA 0.18 0.01 0.19 -0.75 4.49 4.12 1nwsA1 SER 103 HB2 0.48 0.07 -0.05 -0.04 3.95 4.41 1nwsA1 SER 103 HB3 0.30 0.05 -0.08 -0.04 3.93 4.15 1nwsA1 GLN 104 H 0.12 0.01 -0.79 -0.55 8.47 7.26 1nwsA1 GLN 104 HA 0.10 0.06 0.36 -0.75 4.36 4.12 1nwsA1 GLN 104 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 1nwsA1 GLN 104 HB3 0.03 0.04 0.01 -0.04 2.02 2.07 1nwsA1 GLN 104 HG2 0.06 -0.05 -0.00 -0.04 2.40 2.36 1nwsA1 GLN 104 HG3 0.04 0.07 0.01 -0.04 2.39 2.47 1nwsA1 GLN 104 HE21 0.09 0.04 -0.05 -0.04 6.97 7.00 1nwsA1 GLN 104 HE22 0.08 -0.00 -0.02 -0.04 7.69 7.72 1nwsA1 ARG 105 H 0.03 0.38 0.01 -0.55 8.46 8.33 1nwsA1 ARG 105 HA -0.05 0.03 0.42 -0.75 4.34 4.00 1nwsA1 ARG 105 HB2 -0.14 0.06 0.06 -0.04 1.90 1.84 1nwsA1 ARG 105 HB3 -0.18 -0.02 0.01 -0.04 1.80 1.57 1nwsA1 ARG 105 HG2 -0.11 -0.06 0.06 -0.04 1.67 1.51 1nwsA1 ARG 105 HG3 -0.14 0.04 0.15 -0.04 1.67 1.68 1nwsA1 ARG 105 HD2 -0.26 -0.04 0.06 -0.04 3.22 2.93 1nwsA1 ARG 105 HD3 -0.21 -0.00 0.07 -0.04 3.22 3.04 1nwsA1 PHE 106 H 0.24 0.32 -0.23 -0.55 8.34 8.12 1nwsA1 PHE 106 HA -0.42 0.03 0.22 -0.75 4.62 3.69 1nwsA1 PHE 106 HB2 -0.65 -0.03 -0.09 -0.04 3.15 2.34 1nwsA1 PHE 106 HB3 -1.92 0.06 -0.14 -0.04 3.06 1.02 1nwsA1 PHE 106 HD2 -1.16 -0.04 -0.03 -0.04 7.28 6.01 1nwsA1 PHE 106 HE2 -0.49 0.06 -0.16 -0.04 7.38 6.75 1nwsA1 PHE 106 HZ -0.22 0.06 -0.13 -0.04 7.32 6.98 1nwsA1 SER 107 H -0.03 0.48 -0.54 -0.55 8.46 7.82 1nwsA1 SER 107 HA 0.22 -0.02 0.37 -0.75 4.49 4.30 1nwsA1 SER 107 HB2 0.34 0.05 0.10 -0.04 3.95 4.40 1nwsA1 SER 107 HB3 0.12 0.17 0.18 -0.04 3.93 4.36 1nwsA1 LYS 108 H -0.01 0.47 0.02 -0.55 8.42 8.34 1nwsA1 LYS 108 HA -0.03 -0.01 0.39 -0.75 4.32 3.91 1nwsA1 LYS 108 HB2 -0.05 0.11 0.21 -0.04 1.87 2.10 1nwsA1 LYS 108 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 1nwsA1 LYS 108 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1nwsA1 LYS 108 HG3 -0.00 0.12 0.11 -0.04 1.46 1.65 1nwsA1 LYS 108 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1nwsA1 LYS 108 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.59 1nwsA1 LYS 108 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1nwsA1 LYS 108 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1nwsA1 ILE 109 H -0.11 0.57 -0.13 -0.55 8.25 8.04 1nwsA1 ILE 109 HA -0.08 -0.07 0.29 -0.75 4.18 3.57 1nwsA1 ILE 109 HB -0.28 0.09 -0.00 -0.04 1.89 1.66 1nwsA1 ILE 109 HG12 -0.14 -0.08 -0.05 -0.04 1.49 1.18 1nwsA1 ILE 109 HG13 -0.14 0.19 -0.02 -0.04 1.21 1.19 1nwsA1 ILE 109 HG23 -0.28 -0.01 -0.25 -0.04 0.93 0.35 1nwsA1 ILE 109 HD13 -0.28 -0.02 -0.17 -0.04 0.88 0.37 1nwsA1 ALA 110 H -0.09 0.50 -0.22 -0.55 8.40 8.04 1nwsA1 ALA 110 HA 0.08 0.04 0.40 -0.75 4.34 4.11 1nwsA1 ALA 110 HB3 0.22 -0.01 0.02 -0.04 1.41 1.60 1nwsA1 SER 111 H -0.09 0.60 -0.12 -0.55 8.46 8.30 1nwsA1 SER 111 HA -0.80 -0.03 0.47 -0.75 4.49 3.38 1nwsA1 SER 111 HB2 -0.31 0.01 0.06 -0.04 3.95 3.67 1nwsA1 SER 111 HB3 -0.14 -0.01 0.15 -0.04 3.93 3.89 1nwsA1 ASN 112 H -0.06 0.75 0.03 -0.55 8.53 8.71 1nwsA1 ASN 112 HA -0.01 0.00 0.55 -0.75 4.76 4.55 1nwsA1 ASN 112 HB2 -0.02 0.05 0.12 -0.04 2.88 2.99 1nwsA1 ASN 112 HB3 -0.02 0.03 0.15 -0.04 2.79 2.91 1nwsA1 ASN 112 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1nwsA1 ASN 112 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 1nwsA1 THR 113 H 0.02 0.13 0.22 -0.55 8.28 8.10 1nwsA1 THR 113 HA 0.03 0.19 0.37 -0.75 4.39 4.23 1nwsA1 THR 113 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 1nwsA1 THR 113 HG23 0.02 0.01 -0.02 -0.04 1.22 1.20 1nwsA1 GLN 114 H 0.01 0.04 -0.08 -0.55 8.47 7.89 1nwsA1 GLN 114 HA 0.01 0.15 0.53 -0.75 4.36 4.29 1nwsA1 GLN 114 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 1nwsA1 GLN 114 HB3 0.01 0.06 -0.01 -0.04 2.02 2.05 1nwsA1 GLN 114 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1nwsA1 GLN 114 HG3 0.01 0.06 0.02 -0.04 2.39 2.44 1nwsA1 GLN 114 HE21 0.02 0.01 0.02 -0.04 6.97 6.97 1nwsA1 GLN 114 HE22 0.01 0.08 -0.06 -0.04 7.69 7.69 1nwsA1 SER 115 H 0.01 0.02 -0.13 -0.55 8.46 7.81 1nwsA1 SER 115 HA 0.01 0.02 0.35 -0.75 4.49 4.12 1nwsA1 SER 115 HB2 -0.01 0.29 0.16 -0.04 3.95 4.35 1nwsA1 SER 115 HB3 -0.03 -0.07 0.04 -0.04 3.93 3.82 1nwsA1 ARG 116 H 0.03 0.55 -0.22 -0.55 8.46 8.26 1nwsA1 ARG 116 HA 0.14 -0.05 0.30 -0.75 4.34 3.98 1nwsA1 ARG 116 HB2 0.06 0.28 0.10 -0.04 1.90 2.30 1nwsA1 ARG 116 HB3 0.05 0.00 0.08 -0.04 1.80 1.89 1nwsA1 ARG 116 HG2 0.06 -0.04 -0.17 -0.04 1.67 1.48 1nwsA1 ARG 116 HG3 0.14 -0.10 0.02 -0.04 1.67 1.69 1nwsA1 ARG 116 HD2 0.08 -0.11 -0.08 -0.04 3.22 3.07 1nwsA1 ARG 116 HD3 0.11 0.28 0.07 -0.04 3.22 3.64 1nwsA1 ARG 117 H 0.03 0.38 -0.22 -0.55 8.46 8.10 1nwsA1 ARG 117 HA 0.00 0.00 0.40 -0.75 4.34 3.99 1nwsA1 ARG 117 HB2 0.01 0.01 0.16 -0.04 1.90 2.03 1nwsA1 ARG 117 HB3 0.01 0.08 0.25 -0.04 1.80 2.09 1nwsA1 ARG 117 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1nwsA1 ARG 117 HG3 -0.00 0.01 -0.24 -0.04 1.67 1.40 1nwsA1 ARG 117 HD2 -0.01 -0.04 0.11 -0.04 3.22 3.24 1nwsA1 ARG 117 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1nwsA1 THR 118 H 0.00 0.64 -0.01 -0.55 8.28 8.37 1nwsA1 THR 118 HA -0.07 -0.04 0.38 -0.75 4.39 3.91 1nwsA1 THR 118 HB -0.03 0.04 0.22 -0.04 4.32 4.51 1nwsA1 THR 118 HG23 -0.27 0.04 -0.06 -0.04 1.22 0.88 1nwsA1 PHE 119 H 0.10 0.55 -0.03 -0.55 8.34 8.41 1nwsA1 PHE 119 HA -0.15 -0.01 0.38 -0.75 4.62 4.08 1nwsA1 PHE 119 HB2 -0.09 -0.12 -0.08 -0.04 3.15 2.82 1nwsA1 PHE 119 HB3 -0.06 0.17 0.10 -0.04 3.06 3.23 1nwsA1 PHE 119 HD2 -0.04 -0.00 -0.17 -0.04 7.28 7.02 1nwsA1 PHE 119 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.19 1nwsA1 PHE 119 HZ 0.03 -0.04 -0.13 -0.04 7.32 7.14 1nwsA1 ILE 120 H -0.05 0.70 -0.06 -0.55 8.25 8.30 1nwsA1 ILE 120 HA -0.48 -0.05 0.39 -0.75 4.18 3.28 1nwsA1 ILE 120 HB -0.07 0.10 0.16 -0.04 1.89 2.04 1nwsA1 ILE 120 HG12 -0.17 -0.09 0.02 -0.04 1.49 1.22 1nwsA1 ILE 120 HG13 0.00 0.18 0.08 -0.04 1.21 1.44 1nwsA1 ILE 120 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1nwsA1 ILE 120 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.61 1nwsA1 LYS 121 H -0.08 0.70 -0.10 -0.55 8.42 8.38 1nwsA1 LYS 121 HA -0.02 -0.00 0.46 -0.75 4.32 4.00 1nwsA1 LYS 121 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 1nwsA1 LYS 121 HB3 -0.05 0.12 0.15 -0.04 1.79 1.96 1nwsA1 LYS 121 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1nwsA1 LYS 121 HG3 0.00 -0.03 0.10 -0.04 1.46 1.49 1nwsA1 LYS 121 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1nwsA1 LYS 121 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1nwsA1 LYS 121 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1nwsA1 LYS 121 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1nwsA1 SER 122 H -0.13 0.46 -0.25 -0.55 8.46 8.00 1nwsA1 SER 122 HA 0.05 0.05 0.60 -0.75 4.49 4.43 1nwsA1 SER 122 HB2 0.14 -0.09 0.19 -0.04 3.95 4.16 1nwsA1 SER 122 HB3 -0.25 0.18 0.18 -0.04 3.93 3.99 1nwsA1 VAL 123 H -0.11 0.45 -0.26 -0.55 8.24 7.76 1nwsA1 VAL 123 HA 0.02 -0.05 0.47 -0.75 4.13 3.82 1nwsA1 VAL 123 HB 0.04 0.21 0.18 -0.04 2.12 2.51 1nwsA1 VAL 123 HG13 0.10 -0.04 -0.14 -0.04 0.97 0.85 1nwsA1 VAL 123 HG23 -0.46 0.06 0.03 -0.04 0.95 0.54 1nwsA1 PRO 124 HA -0.13 0.01 0.37 -0.51 4.44 4.18 1nwsA1 PRO 124 HB2 -0.00 0.07 0.06 -0.04 2.28 2.37 1nwsA1 PRO 124 HB3 -0.07 0.03 0.06 -0.04 2.02 1.99 1nwsA1 PRO 124 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 1nwsA1 PRO 124 HG3 0.04 -0.01 0.03 -0.04 2.03 2.05 1nwsA1 PRO 124 HD2 0.02 0.28 -0.01 -0.04 3.68 3.93 1nwsA1 PRO 124 HD3 0.09 0.19 0.22 -0.04 3.65 4.10 1nwsA1 PRO 125 HA 0.02 0.04 0.44 -0.51 4.44 4.43 1nwsA1 PRO 125 HB2 0.13 0.01 0.12 -0.04 2.28 2.49 1nwsA1 PRO 125 HB3 0.06 -0.01 0.07 -0.04 2.02 2.09 1nwsA1 PRO 125 HG2 0.06 0.10 0.10 -0.04 2.03 2.25 1nwsA1 PRO 125 HG3 0.03 -0.01 0.06 -0.04 2.03 2.08 1nwsA1 PRO 125 HD2 0.06 0.11 -0.53 -0.04 3.68 3.27 1nwsA1 PRO 125 HD3 0.03 0.13 0.05 -0.04 3.65 3.82 1nwsA1 PHE 126 H 0.26 0.43 -0.06 -0.55 8.34 8.43 1nwsA1 PHE 126 HA 0.14 -0.05 0.34 -0.75 4.62 4.29 1nwsA1 PHE 126 HB2 0.13 0.16 0.19 -0.04 3.15 3.59 1nwsA1 PHE 126 HB3 0.10 0.10 0.11 -0.04 3.06 3.33 1nwsA1 PHE 126 HD2 0.17 0.05 -0.16 -0.04 7.28 7.30 1nwsA1 PHE 126 HE2 0.14 -0.07 -0.10 -0.04 7.38 7.31 1nwsA1 PHE 126 HZ 0.20 -0.16 -0.18 -0.04 7.32 7.14 1nwsA1 LEU 127 H 0.19 0.63 -0.30 -0.55 8.37 8.33 1nwsA1 LEU 127 HA 0.28 -0.07 0.44 -0.75 4.35 4.25 1nwsA1 LEU 127 HB2 -0.02 0.14 0.08 -0.04 1.64 1.81 1nwsA1 LEU 127 HB3 0.05 0.05 -0.11 -0.04 1.64 1.58 1nwsA1 LEU 127 HG 0.10 0.15 -0.09 -0.04 1.64 1.76 1nwsA1 LEU 127 HD13 -0.14 -0.03 -0.26 -0.04 0.93 0.47 1nwsA1 LEU 127 HD23 0.07 -0.04 -0.09 -0.04 0.89 0.79 1nwsA1 ARG 128 H -0.00 0.64 0.10 -0.55 8.46 8.65 1nwsA1 ARG 128 HA -0.05 0.08 0.48 -0.75 4.34 4.10 1nwsA1 ARG 128 HB2 -0.04 0.05 0.17 -0.04 1.90 2.04 1nwsA1 ARG 128 HB3 -0.05 -0.06 0.06 -0.04 1.80 1.71 1nwsA1 ARG 128 HG2 -0.05 0.21 0.14 -0.04 1.67 1.93 1nwsA1 ARG 128 HG3 -0.04 -0.06 0.02 -0.04 1.67 1.55 1nwsA1 ARG 128 HD2 -0.05 -0.04 0.05 -0.04 3.22 3.14 1nwsA1 ARG 128 HD3 -0.06 0.04 0.01 -0.04 3.22 3.17 1nwsA1 THR 129 H -0.08 0.73 -0.12 -0.55 8.28 8.26 1nwsA1 THR 129 HA -0.18 0.00 0.36 -0.75 4.39 3.81 1nwsA1 THR 129 HB -0.33 0.10 0.08 -0.04 4.32 4.13 1nwsA1 THR 129 HG23 -0.70 -0.04 -0.14 -0.04 1.22 0.29 1nwsA1 HIS 130 H -0.11 0.37 -0.31 -0.55 8.41 7.82 1nwsA1 HIS 130 HA -0.13 0.20 0.97 -0.75 4.63 4.92 1nwsA1 HIS 130 HB2 -0.12 0.08 0.06 -0.04 3.26 3.25 1nwsA1 HIS 130 HB3 -0.10 -0.12 0.12 -0.04 3.20 3.06 1nwsA1 HIS 130 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1nwsA1 HIS 130 HE1 -0.58 -0.03 -0.03 -0.04 7.75 7.06 1nwsA1 GLY 131 H -0.12 0.35 -0.25 -0.55 8.43 7.87 1nwsA1 GLY 131 HA2 -0.14 0.07 0.29 -0.51 4.01 3.71 1nwsA1 GLY 131 HA3 -0.24 0.02 0.49 -0.51 4.01 3.77 1nwsA1 PHE 132 H 0.01 0.56 0.09 -0.55 8.34 8.45 1nwsA1 PHE 132 HA -0.08 0.13 0.75 -0.75 4.62 4.67 1nwsA1 PHE 132 HB2 -0.06 -0.00 0.08 -0.04 3.15 3.13 1nwsA1 PHE 132 HB3 -0.05 -0.05 0.06 -0.04 3.06 2.99 1nwsA1 PHE 132 HD2 -0.12 0.02 -0.24 -0.04 7.28 6.90 1nwsA1 PHE 132 HE2 -0.81 -0.04 -0.12 -0.04 7.38 6.37 1nwsA1 PHE 132 HZ -0.88 -0.11 -0.07 -0.04 7.32 6.22 1nwsA1 ASP 133 H 0.14 0.53 0.36 -0.55 8.40 8.88 1nwsA1 ASP 133 HA 0.00 0.20 0.78 -0.75 4.63 4.86 1nwsA1 ASP 133 HB2 0.05 -0.02 0.21 -0.04 2.71 2.91 1nwsA1 ASP 133 HB3 0.02 0.03 0.18 -0.04 2.70 2.88 1nwsA1 GLY 134 H 0.11 0.16 0.21 -0.55 8.43 8.37 1nwsA1 GLY 134 HA2 -0.07 0.09 0.47 -0.51 4.01 4.00 1nwsA1 GLY 134 HA3 0.07 0.05 0.47 -0.51 4.01 4.09 1nwsA1 LEU 135 H 0.21 0.80 0.36 -0.55 8.37 9.19 1nwsA1 LEU 135 HA 0.03 0.15 1.05 -0.75 4.35 4.84 1nwsA1 LEU 135 HB2 0.20 0.00 -0.00 -0.04 1.64 1.79 1nwsA1 LEU 135 HB3 0.39 0.07 0.12 -0.04 1.64 2.18 1nwsA1 LEU 135 HG 0.13 -0.05 -0.28 -0.04 1.64 1.40 1nwsA1 LEU 135 HD13 0.11 0.05 0.02 -0.04 0.93 1.07 1nwsA1 LEU 135 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.89 1nwsA1 ASP 136 H 0.08 0.72 0.33 -0.55 8.40 8.98 1nwsA1 ASP 136 HA 0.02 0.25 0.87 -0.75 4.63 5.02 1nwsA1 ASP 136 HB2 0.07 0.04 -0.34 -0.04 2.71 2.43 1nwsA1 ASP 136 HB3 0.15 -0.09 -0.19 -0.04 2.70 2.53 1nwsA1 LEU 137 H 0.05 0.83 0.34 -0.55 8.37 9.04 1nwsA1 LEU 137 HA 0.18 0.10 0.77 -0.75 4.35 4.64 1nwsA1 LEU 137 HB2 0.05 0.05 0.28 -0.04 1.64 1.98 1nwsA1 LEU 137 HB3 0.15 -0.08 0.07 -0.04 1.64 1.74 1nwsA1 LEU 137 HG 0.05 0.06 -0.02 -0.04 1.64 1.69 1nwsA1 LEU 137 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.78 1nwsA1 LEU 137 HD23 0.28 -0.00 -0.05 -0.04 0.89 1.08 1nwsA1 ALA 138 H 0.13 0.81 0.25 -0.55 8.40 9.05 1nwsA1 ALA 138 HA -0.01 0.22 0.85 -0.75 4.34 4.65 1nwsA1 ALA 138 HB3 0.08 -0.02 -0.10 -0.04 1.41 1.33 1nwsA1 TRP 139 H 0.02 0.25 -0.19 -0.55 7.97 7.51 1nwsA1 TRP 139 HA -0.60 0.01 0.56 -0.75 4.62 3.83 1nwsA1 TRP 139 HB2 -1.11 0.04 0.04 -0.04 3.23 2.16 1nwsA1 TRP 139 HB3 -0.41 0.06 0.14 -0.04 3.23 2.98 1nwsA1 TRP 139 HD1 -0.32 -0.01 -0.55 -0.04 7.22 6.30 1nwsA1 TRP 139 HE1 -0.08 0.06 -0.32 -0.04 10.20 9.82 1nwsA1 TRP 139 HE3 -0.13 0.04 -0.05 -0.04 7.59 7.41 1nwsA1 TRP 139 HZ2 0.01 -0.04 -0.09 -0.04 7.44 7.29 1nwsA1 TRP 139 HZ3 0.17 0.06 -0.14 -0.04 7.13 7.18 1nwsA1 TRP 139 HH2 0.10 0.02 -0.06 -0.04 7.19 7.20 1nwsA1 LEU 140 H -0.24 0.21 0.08 -0.55 8.37 7.87 1nwsA1 LEU 140 HA -0.94 0.21 0.99 -0.75 4.35 3.86 1nwsA1 LEU 140 HB2 -1.13 -0.01 0.07 -0.04 1.64 0.53 1nwsA1 LEU 140 HB3 -2.06 0.01 -0.04 -0.04 1.64 -0.50 1nwsA1 LEU 140 HG -0.80 0.20 -0.26 -0.04 1.64 0.75 1nwsA1 LEU 140 HD13 -2.01 -0.04 -0.16 -0.04 0.93 -1.32 1nwsA1 LEU 140 HD23 -0.67 0.05 -0.44 -0.04 0.89 -0.21 1nwsA1 TYR 141 H 0.19 0.20 0.14 -0.55 8.29 8.27 1nwsA1 TYR 141 HA -0.21 0.41 0.13 -0.75 4.56 4.13 1nwsA1 TYR 141 HB2 -0.16 0.03 -0.00 -0.04 3.06 2.88 1nwsA1 TYR 141 HB3 -0.30 0.11 0.09 -0.04 2.98 2.84 1nwsA1 TYR 141 HD2 -0.03 0.06 -0.08 -0.04 7.15 7.06 1nwsA1 TYR 141 HE2 0.16 0.01 -0.10 -0.04 6.85 6.89 1nwsA1 PRO 142 HA -0.72 0.01 0.38 -0.51 4.44 3.60 1nwsA1 PRO 142 HB2 -0.79 0.11 -0.06 -0.04 2.28 1.49 1nwsA1 PRO 142 HB3 -1.39 -0.00 0.03 -0.04 2.02 0.61 1nwsA1 PRO 142 HG2 -1.88 0.12 0.01 -0.04 2.03 0.23 1nwsA1 PRO 142 HG3 -3.04 -0.02 -0.00 -0.04 2.03 -1.07 1nwsA1 PRO 142 HD2 -0.49 0.07 0.11 -0.04 3.68 3.34 1nwsA1 PRO 142 HD3 -0.71 0.40 0.16 -0.04 3.65 3.45 1nwsA1 GLY 143 H -0.13 0.04 0.13 -0.55 8.43 7.93 1nwsA1 GLY 143 HA2 -0.11 0.26 0.79 -0.51 4.01 4.44 1nwsA1 GLY 143 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.79 1nwsA1 ARG 144 H -0.06 0.17 0.12 -0.55 8.46 8.13 1nwsA1 ARG 144 HA -0.10 0.46 0.38 -0.75 4.34 4.32 1nwsA1 ARG 145 H -0.00 0.00 -0.24 -0.55 8.46 7.66 1nwsA1 ARG 145 HA 0.01 0.17 0.49 -0.75 4.34 4.25 1nwsA1 ASP 146 H -0.03 0.50 -0.43 -0.55 8.40 7.88 1nwsA1 ASP 146 HA 0.27 0.21 0.98 -0.75 4.63 5.33 1nwsA1 ASP 146 HB2 -0.28 0.04 0.08 -0.04 2.71 2.51 1nwsA1 ASP 146 HB3 0.11 -0.00 0.12 -0.04 2.70 2.88 1nwsA1 LYS 147 H -0.07 0.36 -0.10 -0.55 8.42 8.05 1nwsA1 LYS 147 HA -0.06 0.30 0.34 -0.75 4.32 4.14 1nwsA1 LYS 147 HB2 -0.08 0.30 0.18 -0.04 1.87 2.23 1nwsA1 LYS 147 HB3 -0.05 -0.08 0.07 -0.04 1.79 1.69 1nwsA1 LYS 147 HG2 -0.01 -0.10 -0.28 -0.04 1.46 1.03 1nwsA1 LYS 147 HG3 0.00 -0.03 -0.42 -0.04 1.46 0.97 1nwsA1 LYS 147 HD2 -0.06 0.18 -0.32 -0.04 1.69 1.46 1nwsA1 LYS 147 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.47 1nwsA1 LYS 147 HE2 -0.01 -0.13 -0.12 -0.04 2.99 2.68 1nwsA1 LYS 147 HE3 0.00 -0.03 -0.77 -0.04 2.99 2.16 1nwsA1 GLN 148 H -0.08 0.11 -0.31 -0.55 8.47 7.64 1nwsA1 GLN 148 HA -0.00 0.12 0.62 -0.75 4.36 4.34 1nwsA1 GLN 148 HB2 -0.18 0.01 0.07 -0.04 2.15 2.01 1nwsA1 GLN 148 HB3 -0.11 0.03 -0.04 -0.04 2.02 1.86 1nwsA1 GLN 148 HG2 -0.06 0.03 0.00 -0.04 2.40 2.34 1nwsA1 GLN 148 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 1nwsA1 GLN 148 HE21 -0.02 0.06 -0.07 -0.04 6.97 6.89 1nwsA1 GLN 148 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1nwsA1 HIS 149 H -0.15 0.11 -0.07 -0.55 8.41 7.75 1nwsA1 HIS 149 HA 0.11 0.08 0.39 -0.75 4.63 4.46 1nwsA1 HIS 149 HB2 0.25 -0.00 0.13 -0.04 3.26 3.60 1nwsA1 HIS 149 HB3 0.26 0.05 -0.15 -0.04 3.20 3.32 1nwsA1 HIS 149 HD2 0.14 0.00 0.13 -0.04 6.97 7.19 1nwsA1 HIS 149 HE1 0.06 0.02 0.07 -0.04 7.75 7.85 1nwsA1 PHE 150 H 0.24 0.72 -0.23 -0.55 8.34 8.52 1nwsA1 PHE 150 HA 0.17 -0.03 0.35 -0.75 4.62 4.36 1nwsA1 PHE 150 HB2 -0.40 -0.04 0.03 -0.04 3.15 2.70 1nwsA1 PHE 150 HB3 -0.11 0.22 0.04 -0.04 3.06 3.16 1nwsA1 PHE 150 HD2 -0.05 -0.00 -0.03 -0.04 7.28 7.16 1nwsA1 PHE 150 HE2 -0.21 -0.06 -0.05 -0.04 7.38 7.03 1nwsA1 PHE 150 HZ -0.22 0.02 -0.05 -0.04 7.32 7.03 1nwsA1 THR 151 H 0.10 0.28 -0.31 -0.55 8.28 7.80 1nwsA1 THR 151 HA -0.08 0.00 0.44 -0.75 4.39 4.00 1nwsA1 THR 151 HB 0.02 0.11 0.25 -0.04 4.32 4.66 1nwsA1 THR 151 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.10 1nwsA1 THR 152 H 0.04 0.64 0.05 -0.55 8.28 8.46 1nwsA1 THR 152 HA -0.03 -0.01 0.36 -0.75 4.39 3.95 1nwsA1 THR 152 HB 0.11 0.14 0.20 -0.04 4.32 4.73 1nwsA1 THR 152 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1nwsA1 LEU 153 H 0.07 0.72 -0.12 -0.55 8.37 8.49 1nwsA1 LEU 153 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 1nwsA1 LEU 153 HB2 0.20 0.05 0.10 -0.04 1.64 1.95 1nwsA1 LEU 153 HB3 0.05 0.08 0.15 -0.04 1.64 1.88 1nwsA1 LEU 153 HG 0.07 0.01 -0.26 -0.04 1.64 1.42 1nwsA1 LEU 153 HD13 0.26 -0.01 -0.02 -0.04 0.93 1.12 1nwsA1 LEU 153 HD23 0.36 -0.02 -0.05 -0.04 0.89 1.13 1nwsA1 ILE 154 H -0.22 0.51 -0.08 -0.55 8.25 7.91 1nwsA1 ILE 154 HA -0.21 -0.03 0.38 -0.75 4.18 3.56 1nwsA1 ILE 154 HB -0.24 0.11 0.18 -0.04 1.89 1.90 1nwsA1 ILE 154 HG12 -0.38 -0.07 0.01 -0.04 1.49 1.02 1nwsA1 ILE 154 HG13 -0.65 0.09 0.14 -0.04 1.21 0.74 1nwsA1 ILE 154 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.62 1nwsA1 ILE 154 HD13 -0.88 -0.03 -0.04 -0.04 0.88 -0.11 1nwsA1 LYS 155 H -0.19 0.64 -0.17 -0.55 8.42 8.14 1nwsA1 LYS 155 HA -0.79 0.03 0.43 -0.75 4.32 3.22 1nwsA1 LYS 155 HB2 -0.37 -0.02 0.06 -0.04 1.87 1.50 1nwsA1 LYS 155 HB3 -0.20 0.12 0.21 -0.04 1.79 1.88 1nwsA1 LYS 155 HG2 -0.26 -0.01 -0.24 -0.04 1.46 0.90 1nwsA1 LYS 155 HG3 -0.60 -0.01 0.00 -0.04 1.46 0.81 1nwsA1 LYS 155 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.53 1nwsA1 LYS 155 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 1nwsA1 LYS 155 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1nwsA1 LYS 155 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1nwsA1 GLU 156 H -0.15 0.79 0.09 -0.55 8.60 8.79 1nwsA1 GLU 156 HA -0.13 0.00 0.52 -0.75 4.29 3.93 1nwsA1 GLU 156 HB2 -0.06 0.10 0.11 -0.04 2.09 2.20 1nwsA1 GLU 156 HB3 -0.06 -0.06 0.02 -0.04 1.99 1.85 1nwsA1 GLU 156 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.23 1nwsA1 GLU 156 HG3 -0.07 0.07 0.08 -0.04 2.34 2.38 1nwsA1 MET 157 H -0.18 0.72 -0.09 -0.55 8.47 8.37 1nwsA1 MET 157 HA -0.26 -0.01 0.43 -0.75 4.52 3.93 1nwsA1 MET 157 HB2 -0.19 0.01 0.08 -0.04 2.15 2.00 1nwsA1 MET 157 HB3 -0.32 0.11 0.10 -0.04 2.03 1.89 1nwsA1 MET 157 HG2 -0.32 -0.07 -0.05 -0.04 2.63 2.15 1nwsA1 MET 157 HG3 -1.08 0.03 -0.15 -0.04 2.56 1.31 1nwsA1 MET 157 HE3 -0.42 -0.01 -0.07 -0.04 2.10 1.56 1nwsA1 LYS 158 H -0.29 0.48 -0.22 -0.55 8.42 7.83 1nwsA1 LYS 158 HA -0.39 0.03 0.46 -0.75 4.32 3.68 1nwsA1 LYS 158 HB2 -0.16 0.08 0.14 -0.04 1.87 1.89 1nwsA1 LYS 158 HB3 -0.15 0.07 0.18 -0.04 1.79 1.84 1nwsA1 LYS 158 HG2 0.03 0.09 0.10 -0.04 1.46 1.64 1nwsA1 LYS 158 HG3 -0.01 -0.10 -0.07 -0.04 1.46 1.23 1nwsA1 LYS 158 HD2 -0.04 -0.12 0.11 -0.04 1.69 1.61 1nwsA1 LYS 158 HD3 -0.07 0.06 0.11 -0.04 1.68 1.74 1nwsA1 LYS 158 HE2 0.05 -0.09 0.02 -0.04 2.99 2.93 1nwsA1 LYS 158 HE3 0.08 -0.04 0.04 -0.04 2.99 3.03 1nwsA1 ALA 159 H -0.16 0.43 -0.11 -0.55 8.40 8.02 1nwsA1 ALA 159 HA -0.04 0.01 0.38 -0.75 4.34 3.94 1nwsA1 ALA 159 HB3 -0.07 0.05 0.16 -0.04 1.41 1.50 1nwsA1 GLU 160 H -0.07 0.57 -0.13 -0.55 8.60 8.42 1nwsA1 GLU 160 HA 0.03 -0.05 0.42 -0.75 4.29 3.93 1nwsA1 GLU 160 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 1nwsA1 GLU 160 HB3 0.03 0.18 0.17 -0.04 1.99 2.33 1nwsA1 GLU 160 HG2 0.05 0.15 -0.06 -0.04 2.34 2.44 1nwsA1 GLU 160 HG3 0.14 -0.03 -0.16 -0.04 2.34 2.24 1nwsA1 PHE 161 H 0.13 0.52 -0.10 -0.55 8.34 8.34 1nwsA1 PHE 161 HA -0.02 -0.06 0.40 -0.75 4.62 4.18 1nwsA1 PHE 161 HB2 -0.02 0.16 0.20 -0.04 3.15 3.45 1nwsA1 PHE 161 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 1nwsA1 PHE 161 HD2 -0.03 0.08 -0.13 -0.04 7.28 7.15 1nwsA1 PHE 161 HE2 -0.06 0.05 -0.07 -0.04 7.38 7.26 1nwsA1 PHE 161 HZ -0.05 -0.13 -0.03 -0.04 7.32 7.06 1nwsA1 ILE 162 H 0.11 0.61 -0.20 -0.55 8.25 8.22 1nwsA1 ILE 162 HA 0.07 0.01 0.42 -0.75 4.18 3.93 1nwsA1 ILE 162 HB 0.03 0.17 0.21 -0.04 1.89 2.25 1nwsA1 ILE 162 HG12 0.05 -0.04 0.03 -0.04 1.49 1.49 1nwsA1 ILE 162 HG13 0.06 0.21 0.06 -0.04 1.21 1.50 1nwsA1 ILE 162 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.79 1nwsA1 ILE 162 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1nwsA1 LYS 163 H 0.05 0.59 0.01 -0.55 8.42 8.51 1nwsA1 LYS 163 HA 0.02 -0.02 0.46 -0.75 4.32 4.03 1nwsA1 LYS 163 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1nwsA1 LYS 163 HB3 0.03 0.11 0.31 -0.04 1.79 2.20 1nwsA1 LYS 163 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 1nwsA1 LYS 163 HG3 0.01 -0.05 0.03 -0.04 1.46 1.42 1nwsA1 LYS 163 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1nwsA1 LYS 163 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1nwsA1 LYS 163 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1nwsA1 LYS 163 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1nwsA1 GLU 164 H 0.05 0.68 0.12 -0.55 8.60 8.89 1nwsA1 GLU 164 HA 0.01 -0.06 0.34 -0.75 4.29 3.83 1nwsA1 GLU 164 HB2 0.03 -0.02 0.13 -0.04 2.09 2.18 1nwsA1 GLU 164 HB3 0.01 0.13 0.10 -0.04 1.99 2.19 1nwsA1 GLU 164 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 1nwsA1 GLU 164 HG3 -0.03 -0.08 0.00 -0.04 2.34 2.19 1nwsA1 ALA 165 H 0.03 0.34 -0.66 -0.55 8.40 7.56 1nwsA1 ALA 165 HA -0.00 0.04 0.88 -0.75 4.34 4.51 1nwsA1 ALA 165 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1nwsA1 GLN 166 H 0.02 0.63 0.08 -0.55 8.47 8.65 1nwsA1 GLN 166 HA 0.01 -0.04 0.41 -0.75 4.36 3.99 1nwsA1 PRO 167 HA 0.00 -0.01 0.42 -0.51 4.44 4.33 1nwsA1 PRO 167 HB2 -0.00 -0.00 -0.05 -0.04 2.28 2.18 1nwsA1 PRO 167 HB3 0.00 -0.05 0.08 -0.04 2.02 2.00 1nwsA1 PRO 167 HG2 -0.00 0.01 -0.06 -0.04 2.03 1.94 1nwsA1 PRO 167 HG3 -0.00 0.00 0.00 -0.04 2.03 1.99 1nwsA1 PRO 167 HD2 0.01 0.21 -0.34 -0.04 3.68 3.52 1nwsA1 PRO 167 HD3 0.00 0.02 0.03 -0.04 3.65 3.66 1nwsA1 GLY 168 H 0.00 0.46 -0.20 -0.55 8.43 8.14 1nwsA1 GLY 168 HA2 0.00 0.04 0.28 -0.51 4.01 3.81 1nwsA1 GLY 168 HA3 -0.00 0.06 0.88 -0.51 4.01 4.44 1nwsA1 LYS 169 H -0.00 0.16 0.21 -0.55 8.42 8.23 1nwsA1 LYS 169 HA -0.01 0.10 0.63 -0.75 4.32 4.29 1nwsA1 LYS 169 HB2 -0.02 0.03 -0.08 -0.04 1.87 1.76 1nwsA1 LYS 169 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 1nwsA1 LYS 169 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.34 1nwsA1 LYS 169 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 1nwsA1 LYS 169 HD2 -0.03 0.06 -0.02 -0.04 1.69 1.67 1nwsA1 LYS 169 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 1nwsA1 LYS 169 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.86 1nwsA1 LYS 169 HE3 -0.01 0.16 0.09 -0.04 2.99 3.19 1nwsA1 LYS 170 H -0.02 0.11 0.12 -0.55 8.42 8.08 1nwsA1 LYS 170 HA -0.00 0.06 0.57 -0.75 4.32 4.20 1nwsA1 LYS 170 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1nwsA1 LYS 170 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.90 1nwsA1 LYS 170 HG2 -0.00 0.12 -0.11 -0.04 1.46 1.43 1nwsA1 LYS 170 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1nwsA1 LYS 170 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1nwsA1 LYS 170 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1nwsA1 LYS 170 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.91 1nwsA1 LYS 170 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1nwsA1 GLN 171 H 0.01 0.13 0.14 -0.55 8.47 8.21 1nwsA1 GLN 171 HA -0.00 -0.01 0.31 -0.75 4.36 3.90 1nwsA1 GLN 171 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1nwsA1 GLN 171 HB3 0.05 -0.04 0.05 -0.04 2.02 2.03 1nwsA1 GLN 171 HG2 0.11 0.21 -0.21 -0.04 2.40 2.47 1nwsA1 GLN 171 HG3 0.08 0.06 -0.13 -0.04 2.39 2.35 1nwsA1 GLN 171 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.94 1nwsA1 GLN 171 HE22 0.10 0.06 -0.05 -0.04 7.69 7.76 1nwsA1 LEU 172 H -0.09 0.05 0.16 -0.55 8.37 7.94 1nwsA1 LEU 172 HA -0.09 0.32 0.56 -0.75 4.35 4.39 1nwsA1 LEU 172 HB2 -0.93 -0.08 0.12 -0.04 1.64 0.71 1nwsA1 LEU 172 HB3 -0.66 -0.07 0.01 -0.04 1.64 0.88 1nwsA1 LEU 172 HG -0.24 0.02 0.07 -0.04 1.64 1.45 1nwsA1 LEU 172 HD13 -0.51 -0.03 -0.01 -0.04 0.93 0.35 1nwsA1 LEU 172 HD23 -0.14 0.01 -0.15 -0.04 0.89 0.57 1nwsA1 LEU 173 H 0.03 0.58 0.52 -0.55 8.37 8.96 1nwsA1 LEU 173 HA 0.15 0.15 0.62 -0.75 4.35 4.51 1nwsA1 LEU 173 HB2 0.13 -0.13 -0.05 -0.04 1.64 1.55 1nwsA1 LEU 173 HB3 0.14 -0.06 -0.08 -0.04 1.64 1.60 1nwsA1 LEU 173 HG 0.10 0.17 0.02 -0.04 1.64 1.89 1nwsA1 LEU 173 HD13 0.28 -0.03 -0.13 -0.04 0.93 1.01 1nwsA1 LEU 173 HD23 0.14 0.02 -0.06 -0.04 0.89 0.96 1nwsA1 LEU 174 H 0.06 0.24 0.20 -0.55 8.37 8.33 1nwsA1 LEU 174 HA 0.10 0.26 1.04 -0.75 4.35 4.99 1nwsA1 LEU 174 HB2 -0.14 0.05 -0.07 -0.04 1.64 1.45 1nwsA1 LEU 174 HB3 -0.07 0.07 0.20 -0.04 1.64 1.80 1nwsA1 LEU 174 HG -0.14 -0.04 -0.26 -0.04 1.64 1.16 1nwsA1 LEU 174 HD13 -0.16 0.01 0.01 -0.04 0.93 0.74 1nwsA1 LEU 174 HD23 -0.29 0.00 -0.09 -0.04 0.89 0.47 1nwsA1 SER 175 H -0.13 0.56 0.38 -0.55 8.46 8.73 1nwsA1 SER 175 HA -0.42 0.29 1.02 -0.75 4.49 4.62 1nwsA1 SER 175 HB2 -1.12 0.02 0.03 -0.04 3.95 2.84 1nwsA1 SER 175 HB3 -1.73 0.02 -0.17 -0.04 3.93 2.01 1nwsA1 ALA 176 H -0.14 0.42 0.31 -0.55 8.40 8.44 1nwsA1 ALA 176 HA 0.04 0.12 0.80 -0.75 4.34 4.55 1nwsA1 ALA 176 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1nwsA1 ALA 177 H 0.11 0.55 0.24 -0.55 8.40 8.75 1nwsA1 ALA 177 HA 0.17 0.20 0.81 -0.75 4.34 4.76 1nwsA1 ALA 177 HB3 0.14 -0.04 0.01 -0.04 1.41 1.49 1nwsA1 LEU 178 H 0.07 0.73 0.28 -0.55 8.37 8.90 1nwsA1 LEU 178 HA 0.04 0.18 1.00 -0.75 4.35 4.82 1nwsA1 LEU 178 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.52 1nwsA1 LEU 178 HB3 -0.12 0.02 -0.03 -0.04 1.64 1.47 1nwsA1 LEU 178 HG -0.11 0.02 -0.36 -0.04 1.64 1.15 1nwsA1 LEU 178 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.48 1nwsA1 LEU 178 HD23 -0.72 0.04 -0.17 -0.04 0.89 -0.00 1nwsA1 SER 179 H 0.50 0.14 0.10 -0.55 8.46 8.65 1nwsA1 SER 179 HA 0.12 0.07 0.45 -0.75 4.49 4.38 1nwsA1 SER 179 HB2 -0.52 0.05 0.10 -0.04 3.95 3.53 1nwsA1 SER 179 HB3 -0.15 0.04 0.04 -0.04 3.93 3.82 1nwsA1 ALA 180 H -0.07 0.23 0.15 -0.55 8.40 8.16 1nwsA1 ALA 180 HA 0.12 0.23 0.66 -0.75 4.34 4.59 1nwsA1 ALA 180 HB3 0.02 0.01 -0.22 -0.04 1.41 1.18 1nwsA1 GLY 181 H -0.03 -0.02 -0.14 -0.55 8.43 7.70 1nwsA1 GLY 181 HA2 0.22 0.15 0.53 -0.51 4.01 4.41 1nwsA1 GLY 181 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 1nwsA1 LYS 182 H 0.14 0.22 0.13 -0.55 8.42 8.35 1nwsA1 LYS 182 HA 0.14 0.14 0.27 -0.75 4.32 4.11 1nwsA1 LYS 182 HB2 -0.14 0.09 0.11 -0.04 1.87 1.89 1nwsA1 LYS 182 HB3 -0.25 -0.09 0.08 -0.04 1.79 1.50 1nwsA1 LYS 182 HG2 -0.29 -0.01 -0.22 -0.04 1.46 0.90 1nwsA1 LYS 182 HG3 -0.27 0.06 -0.00 -0.04 1.46 1.20 1nwsA1 LYS 182 HD2 -1.41 0.04 -0.02 -0.04 1.69 0.25 1nwsA1 LYS 182 HD3 -2.11 -0.05 -0.04 -0.04 1.68 -0.57 1nwsA1 LYS 182 HE2 -0.70 0.05 -0.04 -0.04 2.99 2.26 1nwsA1 LYS 182 HE3 -0.74 0.02 -0.04 -0.04 2.99 2.19 1nwsA1 VAL 183 H -0.01 0.07 -0.15 -0.55 8.24 7.60 1nwsA1 VAL 183 HA -0.06 0.11 0.34 -0.75 4.13 3.76 1nwsA1 VAL 183 HB -0.05 -0.07 0.03 -0.04 2.12 1.99 1nwsA1 VAL 183 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 1nwsA1 VAL 183 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1nwsA1 THR 184 H -0.13 0.06 -0.27 -0.55 8.28 7.39 1nwsA1 THR 184 HA -0.26 0.04 0.37 -0.75 4.39 3.78 1nwsA1 THR 184 HB -0.33 0.05 0.04 -0.04 4.32 4.05 1nwsA1 THR 184 HG23 -0.64 0.01 -0.11 -0.04 1.22 0.44 1nwsA1 ILE 185 H -0.13 0.59 -0.16 -0.55 8.25 8.00 1nwsA1 ILE 185 HA -0.36 -0.04 0.33 -0.75 4.18 3.35 1nwsA1 ILE 185 HB 0.11 0.05 0.00 -0.04 1.89 2.02 1nwsA1 ILE 185 HG12 0.14 0.01 -0.11 -0.04 1.49 1.48 1nwsA1 ILE 185 HG13 0.03 0.23 -0.30 -0.04 1.21 1.14 1nwsA1 ILE 185 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 1nwsA1 ILE 185 HD13 0.18 -0.02 -0.21 -0.04 0.88 0.79 1nwsA1 ASP 186 H -0.05 0.53 -0.24 -0.55 8.40 8.09 1nwsA1 ASP 186 HA -0.02 0.08 0.42 -0.75 4.63 4.35 1nwsA1 ASP 186 HB2 -0.04 0.07 0.15 -0.04 2.71 2.84 1nwsA1 ASP 186 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.60 1nwsA1 SER 187 H -0.15 0.38 -0.06 -0.55 8.46 8.08 1nwsA1 SER 187 HA -0.09 0.12 0.60 -0.75 4.49 4.36 1nwsA1 SER 187 HB2 -0.11 -0.16 0.04 -0.04 3.95 3.68 1nwsA1 SER 187 HB3 -0.10 0.00 0.08 -0.04 3.93 3.87 1nwsA1 SER 188 H -0.37 0.72 -0.01 -0.55 8.46 8.25 1nwsA1 SER 188 HA -0.24 0.20 0.92 -0.75 4.49 4.62 1nwsA1 SER 188 HB2 -0.89 0.03 -0.08 -0.04 3.95 2.97 1nwsA1 SER 188 HB3 -0.57 -0.12 -0.13 -0.04 3.93 3.07 1nwsA1 TYR 189 H -0.23 0.45 0.01 -0.55 8.29 7.97 1nwsA1 TYR 189 HA -0.04 0.21 1.10 -0.75 4.56 5.08 1nwsA1 TYR 189 HB2 -0.07 0.10 0.09 -0.04 3.06 3.14 1nwsA1 TYR 189 HB3 -0.01 -0.04 -0.06 -0.04 2.98 2.83 1nwsA1 TYR 189 HD2 -0.22 0.15 -0.29 -0.04 7.15 6.75 1nwsA1 TYR 189 HE2 -0.43 0.03 -0.03 -0.04 6.85 6.39 1nwsA1 ASP 190 H 0.15 0.20 -0.01 -0.55 8.40 8.19 1nwsA1 ASP 190 HA 0.02 0.24 0.78 -0.75 4.63 4.92 1nwsA1 ASP 190 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 1nwsA1 ASP 190 HB3 0.04 -0.05 0.21 -0.04 2.70 2.86 1nwsA1 ILE 191 H 0.03 0.30 -0.37 -0.55 8.25 7.66 1nwsA1 ILE 191 HA -0.02 -0.02 0.20 -0.75 4.18 3.59 1nwsA1 ILE 191 HB -0.07 0.10 -0.03 -0.04 1.89 1.85 1nwsA1 ILE 191 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 1nwsA1 ILE 191 HG13 -0.09 0.04 -0.06 -0.04 1.21 1.07 1nwsA1 ILE 191 HG23 -0.06 0.04 -0.34 -0.04 0.93 0.54 1nwsA1 ILE 191 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1nwsA1 ALA 192 H -0.04 0.12 -0.22 -0.55 8.40 7.71 1nwsA1 ALA 192 HA -0.05 0.17 0.30 -0.75 4.34 4.01 1nwsA1 ALA 192 HB3 -0.04 0.03 0.11 -0.04 1.41 1.48 1nwsA1 LYS 193 H -0.03 0.08 -0.09 -0.55 8.42 7.83 1nwsA1 LYS 193 HA -0.06 0.07 0.44 -0.75 4.32 4.01 1nwsA1 LYS 193 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.97 1nwsA1 LYS 193 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1nwsA1 LYS 193 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 1nwsA1 LYS 193 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1nwsA1 LYS 193 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1nwsA1 LYS 193 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1nwsA1 LYS 193 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1nwsA1 LYS 193 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1nwsA1 ILE 194 H -0.02 0.38 -0.04 -0.55 8.25 8.02 1nwsA1 ILE 194 HA 0.02 0.03 0.39 -0.75 4.18 3.87 1nwsA1 ILE 194 HB -0.12 -0.02 -0.01 -0.04 1.89 1.70 1nwsA1 ILE 194 HG12 -0.02 0.11 -0.20 -0.04 1.49 1.34 1nwsA1 ILE 194 HG13 -0.06 0.15 -0.25 -0.04 1.21 1.01 1nwsA1 ILE 194 HG23 -0.05 0.00 -0.01 -0.04 0.93 0.83 1nwsA1 ILE 194 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1nwsA1 SER 195 H -0.07 0.54 -0.36 -0.55 8.46 8.03 1nwsA1 SER 195 HA -0.06 -0.06 0.31 -0.75 4.49 3.93 1nwsA1 SER 195 HB2 -0.06 0.21 0.05 -0.04 3.95 4.10 1nwsA1 SER 195 HB3 -0.04 -0.03 0.07 -0.04 3.93 3.88 1nwsA1 GLN 196 H -0.20 0.31 -0.43 -0.55 8.47 7.61 1nwsA1 GLN 196 HA -0.14 0.06 0.50 -0.75 4.36 4.03 1nwsA1 GLN 196 HB2 -0.72 0.03 0.18 -0.04 2.15 1.60 1nwsA1 GLN 196 HB3 -0.33 -0.07 0.03 -0.04 2.02 1.61 1nwsA1 GLN 196 HG2 -0.13 -0.04 0.06 -0.04 2.40 2.24 1nwsA1 GLN 196 HG3 -0.17 0.24 0.16 -0.04 2.39 2.58 1nwsA1 GLN 196 HE21 -0.06 -0.08 0.01 -0.04 6.97 6.80 1nwsA1 GLN 196 HE22 -0.08 0.01 0.02 -0.04 7.69 7.60 1nwsA1 HIS 197 H -0.41 0.10 -0.05 -0.55 8.41 7.50 1nwsA1 HIS 197 HA -0.05 0.08 0.49 -0.75 4.63 4.40 1nwsA1 HIS 197 HB2 -0.11 -0.02 -0.03 -0.04 3.26 3.05 1nwsA1 HIS 197 HB3 -0.11 0.01 0.01 -0.04 3.20 3.07 1nwsA1 HIS 197 HD2 -0.08 -0.06 -0.06 -0.04 6.97 6.72 1nwsA1 HIS 197 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 1nwsA1 LEU 198 H -0.04 0.38 -0.13 -0.55 8.37 8.03 1nwsA1 LEU 198 HA -0.08 0.04 0.51 -0.75 4.35 4.07 1nwsA1 LEU 198 HB2 -0.06 0.07 -0.07 -0.04 1.64 1.54 1nwsA1 LEU 198 HB3 -0.10 -0.04 -0.02 -0.04 1.64 1.43 1nwsA1 LEU 198 HG -0.10 0.04 -0.04 -0.04 1.64 1.50 1nwsA1 LEU 198 HD13 -0.10 -0.04 -0.20 -0.04 0.93 0.55 1nwsA1 LEU 198 HD23 -0.15 -0.04 -0.21 -0.04 0.89 0.45 1nwsA1 ASP 199 H -0.09 0.61 0.43 -0.55 8.40 8.80 1nwsA1 ASP 199 HA 0.05 0.18 0.65 -0.75 4.63 4.76 1nwsA1 ASP 199 HB2 0.02 -0.08 0.09 -0.04 2.71 2.70 1nwsA1 ASP 199 HB3 0.15 -0.00 0.08 -0.04 2.70 2.88 1nwsA1 PHE 200 H -0.17 0.17 0.17 -0.55 8.34 7.96 1nwsA1 PHE 200 HA 0.00 0.28 0.43 -0.75 4.62 4.58 1nwsA1 PHE 200 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.08 1nwsA1 PHE 200 HB3 -0.01 0.24 -0.21 -0.04 3.06 3.04 1nwsA1 PHE 200 HD2 -0.00 0.07 -0.50 -0.04 7.28 6.81 1nwsA1 PHE 200 HE2 0.01 -0.03 -0.28 -0.04 7.38 7.03 1nwsA1 PHE 200 HZ -0.04 -0.07 -0.29 -0.04 7.32 6.88 1nwsA1 ILE 201 H 0.23 0.75 0.31 -0.55 8.25 8.98 1nwsA1 ILE 201 HA 0.07 0.10 1.03 -0.75 4.18 4.63 1nwsA1 ILE 201 HB 0.07 0.08 0.11 -0.04 1.89 2.10 1nwsA1 ILE 201 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 1nwsA1 ILE 201 HG13 0.01 0.07 -0.30 -0.04 1.21 0.95 1nwsA1 ILE 201 HG23 0.03 -0.03 -0.29 -0.04 0.93 0.60 1nwsA1 ILE 201 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 1nwsA1 SER 202 H 0.18 0.65 0.29 -0.55 8.46 9.04 1nwsA1 SER 202 HA 0.21 0.32 0.92 -0.75 4.49 5.18 1nwsA1 SER 202 HB2 0.35 -0.04 0.05 -0.04 3.95 4.26 1nwsA1 SER 202 HB3 0.34 -0.06 -0.14 -0.04 3.93 4.03 1nwsA1 ILE 203 H 0.12 0.69 0.23 -0.55 8.25 8.75 1nwsA1 ILE 203 HA 0.07 0.15 0.66 -0.75 4.18 4.31 1nwsA1 ILE 203 HB 0.07 0.06 -0.05 -0.04 1.89 1.93 1nwsA1 ILE 203 HG12 0.07 -0.11 -0.34 -0.04 1.49 1.06 1nwsA1 ILE 203 HG13 0.08 0.09 -0.25 -0.04 1.21 1.09 1nwsA1 ILE 203 HG23 0.09 0.06 0.13 -0.04 0.93 1.17 1nwsA1 ILE 203 HD13 0.10 0.00 -0.18 -0.04 0.88 0.76 1nwsA1 MET 204 H -0.00 0.78 0.19 -0.55 8.47 8.89 1nwsA1 MET 204 HA -0.28 0.02 0.34 -0.75 4.52 3.86 1nwsA1 MET 204 HB2 -0.14 -0.07 0.16 -0.04 2.15 2.06 1nwsA1 MET 204 HB3 -0.59 -0.05 0.02 -0.04 2.03 1.37 1nwsA1 MET 204 HG2 0.04 -0.03 -0.16 -0.04 2.63 2.43 1nwsA1 MET 204 HG3 0.03 0.21 -0.06 -0.04 2.56 2.70 1nwsA1 MET 204 HE3 0.07 -0.01 -0.55 -0.04 2.10 1.56 1nwsA1 THR 205 H -0.10 0.50 0.25 -0.55 8.28 8.39 1nwsA1 THR 205 HA -0.22 0.05 0.49 -0.75 4.39 3.95 1nwsA1 THR 205 HB 0.24 -0.04 0.19 -0.04 4.32 4.67 1nwsA1 THR 205 HG23 0.19 -0.00 -0.03 -0.04 1.22 1.33 1nwsA1 TYR 206 H -0.79 0.64 0.19 -0.55 8.29 7.78 1nwsA1 TYR 206 HA -0.07 0.22 0.56 -0.75 4.56 4.52 1nwsA1 TYR 206 HB2 0.24 -0.15 0.05 -0.04 3.06 3.16 1nwsA1 TYR 206 HB3 -0.00 0.16 -0.01 -0.04 2.98 3.09 1nwsA1 TYR 206 HD2 0.15 0.11 -0.50 -0.04 7.15 6.88 1nwsA1 TYR 206 HE2 0.07 -0.01 -0.25 -0.04 6.85 6.62 1nwsA1 ASP 207 H 0.91 0.11 0.12 -0.55 8.40 8.99 1nwsA1 ASP 207 HA 0.28 -0.01 0.32 -0.75 4.63 4.46 1nwsA1 ASP 207 HB2 0.08 0.28 0.07 -0.04 2.71 3.10 1nwsA1 ASP 207 HB3 0.11 -0.05 0.22 -0.04 2.70 2.95 1nwsA1 PHE 208 H 0.31 0.52 -0.01 -0.55 8.34 8.61 1nwsA1 PHE 208 HA 0.14 0.07 0.49 -0.75 4.62 4.56 1nwsA1 PHE 208 HB2 0.15 0.07 -0.10 -0.04 3.15 3.22 1nwsA1 PHE 208 HB3 0.12 0.05 -0.06 -0.04 3.06 3.12 1nwsA1 PHE 208 HD2 0.08 0.00 -0.17 -0.04 7.28 7.16 1nwsA1 PHE 208 HE2 0.05 0.10 -0.30 -0.04 7.38 7.20 1nwsA1 PHE 208 HZ 0.05 0.03 -0.22 -0.04 7.32 7.14 1nwsA1 HIS 209 H 0.38 -0.01 -0.23 -0.55 8.41 8.00 1nwsA1 HIS 209 HA 0.00 0.17 0.94 -0.75 4.63 4.99 1nwsA1 HIS 209 HB2 0.14 0.09 -0.36 -0.04 3.26 3.09 1nwsA1 HIS 209 HB3 0.23 -0.01 -0.14 -0.04 3.20 3.24 1nwsA1 HIS 209 HD2 -0.25 -0.06 -0.24 -0.04 6.97 6.38 1nwsA1 HIS 209 HE1 -0.27 0.02 -0.11 -0.04 7.75 7.35 1nwsA1 GLY 210 H -0.29 0.16 0.03 -0.55 8.43 7.79 1nwsA1 GLY 210 HA2 0.08 0.10 0.49 -0.51 4.01 4.18 1nwsA1 GLY 210 HA3 -0.08 0.00 0.33 -0.51 4.01 3.76 1nwsA1 ALA 211 H 0.14 0.18 0.18 -0.55 8.40 8.35 1nwsA1 ALA 211 HA 0.30 0.20 0.36 -0.75 4.34 4.45 1nwsA1 ALA 211 HB3 0.22 0.02 0.05 -0.04 1.41 1.66 1nwsA1 TRP 212 H -0.01 -0.07 -0.56 -0.55 7.97 6.79 1nwsA1 TRP 212 HA -0.01 0.16 0.45 -0.75 4.62 4.47 1nwsA1 TRP 212 HB2 -0.03 0.06 0.03 -0.04 3.23 3.26 1nwsA1 TRP 212 HB3 -0.01 -0.03 0.04 -0.04 3.23 3.19 1nwsA1 TRP 212 HD1 -0.01 -0.05 0.03 -0.04 7.22 7.15 1nwsA1 TRP 212 HE1 -0.02 0.00 0.02 -0.04 10.20 10.16 1nwsA1 TRP 212 HE3 -0.05 0.04 -0.43 -0.04 7.59 7.11 1nwsA1 TRP 212 HZ2 -0.03 -0.02 -0.00 -0.04 7.44 7.34 1nwsA1 TRP 212 HZ3 -0.05 0.04 -0.08 -0.04 7.13 7.00 1nwsA1 TRP 212 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 1nwsA1 ARG 213 H -1.22 0.32 -0.30 -0.55 8.46 6.70 1nwsA1 ARG 213 HA -0.83 0.04 0.29 -0.75 4.34 3.09 1nwsA1 ARG 213 HB2 -1.01 0.11 -0.03 -0.04 1.90 0.92 1nwsA1 ARG 213 HB3 -0.83 0.00 0.09 -0.04 1.80 1.03 1nwsA1 ARG 213 HG2 -3.41 -0.08 0.02 -0.04 1.67 -1.84 1nwsA1 ARG 213 HG3 -1.64 0.24 0.13 -0.04 1.67 0.36 1nwsA1 ARG 213 HD2 -0.72 -0.17 0.12 -0.04 3.22 2.41 1nwsA1 ARG 213 HD3 -1.26 0.07 0.04 -0.04 3.22 2.03 1nwsA1 GLY 214 H -0.21 0.16 -1.08 -0.55 8.43 6.76 1nwsA1 GLY 214 HA2 -0.11 0.03 0.20 -0.51 4.01 3.63 1nwsA1 GLY 214 HA3 -0.10 0.06 0.30 -0.51 4.01 3.75 1nwsA1 THR 215 H -0.34 0.12 -0.53 -0.55 8.28 6.98 1nwsA1 THR 215 HA -0.30 0.27 0.74 -0.75 4.39 4.34 1nwsA1 THR 215 HB -0.28 -0.08 -0.09 -0.04 4.32 3.84 1nwsA1 THR 215 HG23 -0.16 0.01 -0.25 -0.04 1.22 0.77 1nwsA1 THR 216 H -0.60 0.48 0.01 -0.55 8.28 7.62 1nwsA1 THR 216 HA -1.57 0.07 0.34 -0.75 4.39 2.48 1nwsA1 THR 216 HB -3.08 -0.06 -0.10 -0.04 4.32 1.05 1nwsA1 THR 216 HG23 -1.04 0.06 -0.20 -0.04 1.22 -0.00 1nwsA1 GLY 217 H -0.71 0.23 0.04 -0.55 8.43 7.44 1nwsA1 GLY 217 HA2 -0.44 -0.02 0.39 -0.51 4.01 3.43 1nwsA1 GLY 217 HA3 -1.49 0.16 0.25 -0.51 4.01 2.42 1nwsA1 HIS 218 H 0.17 0.16 0.09 -0.55 8.41 8.28 1nwsA1 HIS 218 HA 0.38 0.01 0.55 -0.75 4.63 4.82 1nwsA1 HIS 218 HB2 0.20 0.02 0.07 -0.04 3.26 3.51 1nwsA1 HIS 218 HB3 0.08 0.06 0.04 -0.04 3.20 3.34 1nwsA1 HIS 218 HD2 0.06 0.04 -0.22 -0.04 6.97 6.81 1nwsA1 HIS 218 HE1 -0.17 0.09 -0.15 -0.04 7.75 7.47 1nwsA1 HIS 219 H 0.13 0.15 0.23 -0.55 8.41 8.37 1nwsA1 HIS 219 HA 0.32 0.14 0.59 -0.75 4.63 4.93 1nwsA1 HIS 219 HB2 0.19 -0.21 0.23 -0.04 3.26 3.43 1nwsA1 HIS 219 HB3 0.17 0.20 0.22 -0.04 3.20 3.74 1nwsA1 HIS 219 HD2 -0.15 0.11 0.22 -0.04 6.97 7.10 1nwsA1 HIS 219 HE1 -0.69 0.02 -0.01 -0.04 7.75 7.02 1nwsA1 SER 220 H 0.59 0.03 -0.37 -0.55 8.46 8.17 1nwsA1 SER 220 HA 0.31 0.22 0.71 -0.75 4.49 4.97 1nwsA1 SER 220 HB2 -0.45 -0.13 -0.07 -0.04 3.95 3.26 1nwsA1 SER 220 HB3 -0.13 -0.05 0.10 -0.04 3.93 3.81 1nwsA1 PRO 221 HA -0.28 0.07 0.60 -0.51 4.44 4.32 1nwsA1 PRO 221 HB2 -0.09 0.28 0.04 -0.04 2.28 2.47 1nwsA1 PRO 221 HB3 -0.08 -0.07 0.07 -0.04 2.02 1.89 1nwsA1 PRO 221 HG2 -0.16 -0.12 0.04 -0.04 2.03 1.74 1nwsA1 PRO 221 HG3 -0.03 0.17 0.04 -0.04 2.03 2.17 1nwsA1 PRO 221 HD2 0.26 0.10 -0.18 -0.04 3.68 3.81 1nwsA1 PRO 221 HD3 0.23 0.21 -0.27 -0.04 3.65 3.77 1nwsA1 LEU 222 H -0.19 0.54 0.31 -0.55 8.37 8.49 1nwsA1 LEU 222 HA -0.39 0.06 0.57 -0.75 4.35 3.83 1nwsA1 LEU 222 HB2 -0.26 0.04 0.14 -0.04 1.64 1.52 1nwsA1 LEU 222 HB3 -0.26 0.01 0.11 -0.04 1.64 1.46 1nwsA1 LEU 222 HG -1.70 -0.04 -0.16 -0.04 1.64 -0.29 1nwsA1 LEU 222 HD13 -0.80 -0.02 0.06 -0.04 0.93 0.13 1nwsA1 LEU 222 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.64 1nwsA1 PHE 223 H -0.03 0.16 0.15 -0.55 8.34 8.07 1nwsA1 PHE 223 HA -0.10 0.12 0.84 -0.75 4.62 4.72 1nwsA1 PHE 223 HB2 -0.06 0.38 0.14 -0.04 3.15 3.57 1nwsA1 PHE 223 HB3 -0.04 -0.11 0.15 -0.04 3.06 3.02 1nwsA1 PHE 223 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.11 1nwsA1 PHE 223 HE2 0.08 0.03 -0.06 -0.04 7.38 7.39 1nwsA1 PHE 223 HZ 0.18 0.06 -0.05 -0.04 7.32 7.47 1nwsA1 ARG 224 H 0.13 0.12 0.07 -0.55 8.46 8.22 1nwsA1 ARG 224 HA -0.04 0.09 0.28 -0.75 4.34 3.91 1nwsA1 ARG 224 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 1nwsA1 ARG 224 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1nwsA1 ARG 224 HG2 -0.05 0.11 -0.44 -0.04 1.67 1.25 1nwsA1 ARG 224 HG3 -0.08 0.02 -0.08 -0.04 1.67 1.48 1nwsA1 ARG 224 HD2 -0.09 -0.02 0.00 -0.04 3.22 3.07 1nwsA1 ARG 224 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 1nwsA1 GLY 225 H 0.04 -0.00 -0.16 -0.55 8.43 7.77 1nwsA1 GLY 225 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1nwsA1 GLY 225 HA3 0.01 0.12 0.30 -0.51 4.01 3.92 1nwsA1 GLN 226 H -0.01 0.15 0.08 -0.55 8.47 8.15 1nwsA1 GLN 226 HA -0.02 -0.03 0.34 -0.75 4.36 3.89 1nwsA1 GLN 226 HB2 -0.01 0.06 0.15 -0.04 2.15 2.30 1nwsA1 GLN 226 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1nwsA1 GLN 226 HG2 -0.03 -0.28 -0.06 -0.04 2.40 2.00 1nwsA1 GLN 226 HG3 -0.02 0.05 0.05 -0.04 2.39 2.43 1nwsA1 GLN 226 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.96 1nwsA1 GLN 226 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 1nwsA1 GLU 227 H -0.03 0.09 0.19 -0.55 8.60 8.30 1nwsA1 GLU 227 HA -0.05 0.15 0.35 -0.75 4.29 3.98 1nwsA1 GLU 227 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.15 1nwsA1 GLU 227 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 1nwsA1 GLU 227 HG2 -0.05 0.04 0.07 -0.04 2.34 2.35 1nwsA1 GLU 227 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 1nwsA1 ASP 228 H -0.03 -0.08 -0.38 -0.55 8.40 7.36 1nwsA1 ASP 228 HA -0.04 0.13 0.41 -0.75 4.63 4.37 1nwsA1 ASP 228 HB2 -0.03 -0.10 0.05 -0.04 2.71 2.59 1nwsA1 ASP 228 HB3 -0.03 0.03 -0.08 -0.04 2.70 2.57 1nwsA1 ALA 229 H -0.04 0.09 -0.28 -0.55 8.40 7.63 1nwsA1 ALA 229 HA -0.06 0.25 0.76 -0.75 4.34 4.54 1nwsA1 ALA 229 HB3 -0.05 -0.03 0.01 -0.04 1.41 1.30 1nwsA1 SER 230 H -0.07 0.23 -0.38 -0.55 8.46 7.70 1nwsA1 SER 230 HA -0.07 0.13 0.76 -0.75 4.49 4.55 1nwsA1 SER 230 HB2 -0.09 0.02 -0.01 -0.04 3.95 3.82 1nwsA1 SER 230 HB3 -0.07 0.06 -0.13 -0.04 3.93 3.75 1nwsA1 PRO 231 HA -0.07 0.14 0.52 -0.51 4.44 4.52 1nwsA1 PRO 231 HB2 -0.05 -0.10 0.14 -0.04 2.28 2.24 1nwsA1 PRO 231 HB3 -0.07 0.05 0.09 -0.04 2.02 2.04 1nwsA1 PRO 231 HG2 0.12 0.01 0.08 -0.04 2.03 2.20 1nwsA1 PRO 231 HG3 0.01 0.12 0.03 -0.04 2.03 2.15 1nwsA1 PRO 231 HD2 -0.04 -0.02 0.22 -0.04 3.68 3.80 1nwsA1 PRO 231 HD3 -0.06 0.18 0.25 -0.04 3.65 3.98 1nwsA1 ASP 232 H -0.07 0.12 0.10 -0.55 8.40 8.00 1nwsA1 ASP 232 HA -0.21 0.20 0.64 -0.75 4.63 4.50 1nwsA1 ASP 232 HB2 -0.03 0.11 0.09 -0.04 2.71 2.84 1nwsA1 ASP 232 HB3 -0.09 -0.11 0.09 -0.04 2.70 2.54 1nwsA1 ARG 233 H -0.77 0.13 0.16 -0.55 8.46 7.43 1nwsA1 ARG 233 HA -0.30 0.24 0.68 -0.75 4.34 4.21 1nwsA1 PHE 234 H -0.51 -0.09 -0.02 -0.55 8.34 7.17 1nwsA1 PHE 234 HA -0.84 0.28 0.86 -0.75 4.62 4.16 1nwsA1 PHE 234 HB2 -0.20 -0.04 0.01 -0.04 3.15 2.88 1nwsA1 PHE 234 HB3 -0.46 0.02 0.10 -0.04 3.06 2.68 1nwsA1 PHE 234 HD2 -0.85 0.06 -0.11 -0.04 7.28 6.34 1nwsA1 PHE 234 HE2 -0.20 0.06 -0.04 -0.04 7.38 7.16 1nwsA1 PHE 234 HZ -0.14 0.06 -0.03 -0.04 7.32 7.18 1nwsA1 SER 235 H -0.12 0.00 -0.18 -0.55 8.46 7.61 1nwsA1 SER 235 HA -0.13 0.12 0.53 -0.75 4.49 4.26 1nwsA1 SER 235 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 1nwsA1 SER 235 HB3 0.16 0.13 0.17 -0.04 3.93 4.34 1nwsA1 ASN 236 H -0.66 0.62 0.03 -0.55 8.53 7.97 1nwsA1 ASN 236 HA -0.84 0.15 0.41 -0.75 4.76 3.73 1nwsA1 ASN 236 HB2 -0.22 0.07 -0.47 -0.04 2.88 2.21 1nwsA1 ASN 236 HB3 -0.23 0.16 -0.48 -0.04 2.79 2.20 1nwsA1 ASN 236 HD21 -0.04 0.17 -0.28 -0.04 7.03 6.83 1nwsA1 ASN 236 HD22 -0.15 0.04 -0.63 -0.04 7.74 6.95 1nwsA1 THR 237 H -0.20 0.78 0.13 -0.55 8.28 8.44 1nwsA1 THR 237 HA 0.15 -0.03 0.38 -0.75 4.39 4.14 1nwsA1 THR 237 HB -0.28 0.03 0.34 -0.04 4.32 4.36 1nwsA1 THR 237 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 1nwsA1 ASP 238 H -0.38 0.88 0.19 -0.55 8.40 8.54 1nwsA1 ASP 238 HA -0.22 0.03 0.36 -0.75 4.63 4.05 1nwsA1 ASP 238 HB2 -0.69 0.08 0.12 -0.04 2.71 2.17 1nwsA1 ASP 238 HB3 -0.08 -0.14 0.16 -0.04 2.70 2.60 1nwsA1 TYR 239 H 0.07 0.09 -0.34 -0.55 8.29 7.57 1nwsA1 TYR 239 HA 0.07 0.03 0.39 -0.75 4.56 4.30 1nwsA1 TYR 239 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 1nwsA1 TYR 239 HB3 -0.03 0.14 0.12 -0.04 2.98 3.18 1nwsA1 TYR 239 HD2 0.07 0.08 -0.01 -0.04 7.15 7.25 1nwsA1 TYR 239 HE2 -0.19 -0.03 -0.03 -0.04 6.85 6.56 1nwsA1 ALA 240 H 0.16 0.44 -0.01 -0.55 8.40 8.44 1nwsA1 ALA 240 HA 0.12 -0.04 0.42 -0.75 4.34 4.09 1nwsA1 ALA 240 HB3 0.26 0.03 0.15 -0.04 1.41 1.81 1nwsA1 VAL 241 H 0.08 0.56 -0.05 -0.55 8.24 8.28 1nwsA1 VAL 241 HA 0.08 -0.01 0.34 -0.75 4.13 3.79 1nwsA1 VAL 241 HB 0.20 0.07 0.13 -0.04 2.12 2.48 1nwsA1 VAL 241 HG13 0.11 0.01 -0.14 -0.04 0.97 0.90 1nwsA1 VAL 241 HG23 0.17 0.02 -0.00 -0.04 0.95 1.09 1nwsA1 GLY 242 H 0.05 0.54 -0.05 -0.55 8.43 8.43 1nwsA1 GLY 242 HA2 0.02 0.03 0.39 -0.51 4.01 3.95 1nwsA1 GLY 242 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 1nwsA1 TYR 243 H -0.16 0.75 -0.09 -0.55 8.29 8.25 1nwsA1 TYR 243 HA -0.21 -0.02 0.38 -0.75 4.56 3.96 1nwsA1 TYR 243 HB2 -0.91 0.05 0.10 -0.04 3.06 2.26 1nwsA1 TYR 243 HB3 -0.23 0.07 0.12 -0.04 2.98 2.89 1nwsA1 TYR 243 HD2 -0.06 0.00 -0.01 -0.04 7.15 7.04 1nwsA1 TYR 243 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.72 1nwsA1 MET 244 H -0.00 0.70 -0.10 -0.55 8.47 8.52 1nwsA1 MET 244 HA -0.18 -0.06 0.37 -0.75 4.52 3.90 1nwsA1 MET 244 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 1nwsA1 MET 244 HB3 0.00 0.13 0.06 -0.04 2.03 2.18 1nwsA1 MET 244 HG2 -0.01 0.04 -0.14 -0.04 2.63 2.48 1nwsA1 MET 244 HG3 -0.05 -0.09 -0.02 -0.04 2.56 2.36 1nwsA1 MET 244 HE3 0.08 -0.02 -0.08 -0.04 2.10 2.04 1nwsA1 LEU 245 H -0.01 0.62 -0.06 -0.55 8.37 8.37 1nwsA1 LEU 245 HA -0.02 0.25 0.39 -0.75 4.35 4.22 1nwsA1 LEU 245 HB2 -0.00 0.05 0.19 -0.04 1.64 1.85 1nwsA1 LEU 245 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 1nwsA1 LEU 245 HG 0.01 0.06 0.03 -0.04 1.64 1.69 1nwsA1 LEU 245 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1nwsA1 LEU 245 HD23 0.00 0.06 0.00 -0.04 0.89 0.92 1nwsA1 ARG 246 H -0.03 0.57 -0.24 -0.55 8.46 8.21 1nwsA1 ARG 246 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1nwsA1 ARG 246 HB2 0.01 0.17 0.23 -0.04 1.90 2.27 1nwsA1 ARG 246 HB3 0.01 -0.09 -0.04 -0.04 1.80 1.64 1nwsA1 ARG 246 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1nwsA1 ARG 246 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 1nwsA1 ARG 246 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.25 1nwsA1 ARG 246 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.16 1nwsA1 LEU 247 H -0.17 0.51 -0.13 -0.55 8.37 8.02 1nwsA1 LEU 247 HA -0.12 0.01 0.42 -0.75 4.35 3.91 1nwsA1 LEU 247 HB2 -0.23 0.07 0.10 -0.04 1.64 1.54 1nwsA1 LEU 247 HB3 -0.17 -0.19 0.12 -0.04 1.64 1.36 1nwsA1 LEU 247 HG -0.73 0.23 0.03 -0.04 1.64 1.13 1nwsA1 LEU 247 HD13 -0.72 -0.04 -0.09 -0.04 0.93 0.04 1nwsA1 LEU 247 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.63 1nwsA1 GLY 248 H -0.06 0.48 -0.74 -0.55 8.43 7.57 1nwsA1 GLY 248 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 1nwsA1 GLY 248 HA3 -0.05 0.04 0.85 -0.51 4.01 4.35 1nwsA1 ALA 249 H -0.05 0.40 -0.08 -0.55 8.40 8.12 1nwsA1 ALA 249 HA -0.03 0.16 0.53 -0.75 4.34 4.25 1nwsA1 ALA 249 HB3 -0.02 -0.04 -0.17 -0.04 1.41 1.14 1nwsA1 PRO 250 HA -0.01 0.04 0.47 -0.51 4.44 4.43 1nwsA1 PRO 250 HB2 0.01 -0.06 0.06 -0.04 2.28 2.25 1nwsA1 PRO 250 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1nwsA1 PRO 250 HG2 -0.02 0.11 0.05 -0.04 2.03 2.13 1nwsA1 PRO 250 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1nwsA1 PRO 250 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1nwsA1 PRO 250 HD3 -0.03 0.46 0.37 -0.04 3.65 4.41 1nwsA1 ALA 251 H 0.00 0.17 0.22 -0.55 8.40 8.25 1nwsA1 ALA 251 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1nwsA1 ALA 251 HB3 0.01 0.07 0.16 -0.04 1.41 1.61 1nwsA1 SER 252 H 0.02 0.03 -0.17 -0.55 8.46 7.80 1nwsA1 SER 252 HA 0.04 0.15 0.35 -0.75 4.49 4.29 1nwsA1 SER 252 HB2 0.02 0.04 0.07 -0.04 3.95 4.05 1nwsA1 SER 252 HB3 0.02 0.00 0.08 -0.04 3.93 3.99 1nwsA1 LYS 253 H 0.03 0.33 -0.56 -0.55 8.42 7.67 1nwsA1 LYS 253 HA 0.09 0.26 0.89 -0.75 4.32 4.80 1nwsA1 LYS 253 HB2 0.03 0.04 0.03 -0.04 1.87 1.93 1nwsA1 LYS 253 HB3 0.06 -0.15 0.04 -0.04 1.79 1.70 1nwsA1 LYS 253 HG2 0.07 0.24 -0.04 -0.04 1.46 1.69 1nwsA1 LYS 253 HG3 0.03 -0.14 -0.14 -0.04 1.46 1.17 1nwsA1 LYS 253 HD2 -0.00 -0.09 0.04 -0.04 1.69 1.59 1nwsA1 LYS 253 HD3 0.01 0.00 -0.07 -0.04 1.68 1.59 1nwsA1 LYS 253 HE2 0.01 -0.20 0.03 -0.04 2.99 2.79 1nwsA1 LYS 253 HE3 -0.02 0.20 0.11 -0.04 2.99 3.25 1nwsA1 LEU 254 H 0.05 0.44 -0.19 -0.55 8.37 8.11 1nwsA1 LEU 254 HA 0.08 0.12 1.05 -0.75 4.35 4.85 1nwsA1 LEU 254 HB2 0.04 0.12 -0.12 -0.04 1.64 1.64 1nwsA1 LEU 254 HB3 0.04 0.04 0.18 -0.04 1.64 1.87 1nwsA1 LEU 254 HG 0.06 -0.06 -0.24 -0.04 1.64 1.36 1nwsA1 LEU 254 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.87 1nwsA1 LEU 254 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 1nwsA1 VAL 255 H 0.11 0.76 0.35 -0.55 8.24 8.90 1nwsA1 VAL 255 HA 0.02 0.28 0.84 -0.75 4.13 4.52 1nwsA1 VAL 255 HB 0.10 -0.11 -0.06 -0.04 2.12 2.02 1nwsA1 VAL 255 HG13 -0.02 -0.04 -0.73 -0.04 0.97 0.15 1nwsA1 VAL 255 HG23 -0.17 0.01 -0.35 -0.04 0.95 0.41 1nwsA1 MET 256 H 0.05 0.69 0.33 -0.55 8.47 9.00 1nwsA1 MET 256 HA 0.10 0.04 0.80 -0.75 4.52 4.71 1nwsA1 MET 256 HB2 0.09 0.04 0.08 -0.04 2.15 2.32 1nwsA1 MET 256 HB3 0.07 0.02 0.19 -0.04 2.03 2.27 1nwsA1 MET 256 HG2 0.10 0.11 -0.16 -0.04 2.63 2.64 1nwsA1 MET 256 HG3 0.10 -0.05 0.05 -0.04 2.56 2.62 1nwsA1 MET 256 HE3 0.05 0.01 -0.04 -0.04 2.10 2.08 1nwsA1 GLY 257 H 0.14 0.42 0.33 -0.55 8.43 8.78 1nwsA1 GLY 257 HA2 0.26 0.14 0.51 -0.51 4.01 4.41 1nwsA1 GLY 257 HA3 0.30 -0.09 0.26 -0.51 4.01 3.98 1nwsA1 ILE 258 H 0.26 0.77 0.42 -0.55 8.25 9.14 1nwsA1 ILE 258 HA 0.16 0.23 0.85 -0.75 4.18 4.66 1nwsA1 ILE 258 HB 0.10 -0.06 0.06 -0.04 1.89 1.95 1nwsA1 ILE 258 HG12 0.06 0.04 -0.10 -0.04 1.49 1.45 1nwsA1 ILE 258 HG13 0.10 0.10 -0.37 -0.04 1.21 1.00 1nwsA1 ILE 258 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 1nwsA1 ILE 258 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.78 1nwsA1 PRO 259 HA 0.09 0.17 0.84 -0.51 4.44 5.03 1nwsA1 PRO 259 HB2 -1.00 0.01 0.13 -0.04 2.28 1.38 1nwsA1 PRO 259 HB3 -0.58 0.00 0.03 -0.04 2.02 1.42 1nwsA1 PRO 259 HG2 -0.13 -0.02 0.17 -0.04 2.03 2.01 1nwsA1 PRO 259 HG3 -0.17 0.01 0.08 -0.04 2.03 1.91 1nwsA1 PRO 259 HD2 0.03 0.10 0.23 -0.04 3.68 4.01 1nwsA1 PRO 259 HD3 0.19 0.29 0.11 -0.04 3.65 4.19 1nwsA1 THR 260 H 0.26 0.56 0.21 -0.55 8.28 8.76 1nwsA1 THR 260 HA 0.04 0.20 0.79 -0.75 4.39 4.67 1nwsA1 THR 260 HB 0.14 -0.12 0.04 -0.04 4.32 4.34 1nwsA1 THR 260 HG23 0.09 0.01 -0.21 -0.04 1.22 1.08 1nwsA1 PHE 261 H -0.15 0.21 -0.17 -0.55 8.34 7.68 1nwsA1 PHE 261 HA 0.04 0.11 0.99 -0.75 4.62 5.00 1nwsA1 PHE 261 HB2 -0.04 0.08 0.09 -0.04 3.15 3.25 1nwsA1 PHE 261 HB3 0.03 -0.11 -0.03 -0.04 3.06 2.90 1nwsA1 PHE 261 HD2 -0.02 0.08 -0.07 -0.04 7.28 7.23 1nwsA1 PHE 261 HE2 -0.40 0.03 -0.08 -0.04 7.38 6.88 1nwsA1 PHE 261 HZ -0.28 -0.00 -0.11 -0.04 7.32 6.89 1nwsA1 GLY 262 H 0.10 0.54 0.33 -0.55 8.43 8.84 1nwsA1 GLY 262 HA2 0.04 0.19 1.13 -0.51 4.01 4.86 1nwsA1 GLY 262 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 1nwsA1 ARG 263 H -0.04 0.30 0.38 -0.55 8.46 8.55 1nwsA1 ARG 263 HA -0.18 0.43 1.09 -0.75 4.34 4.93 1nwsA1 ARG 263 HB2 -0.05 -0.11 0.30 -0.04 1.90 1.99 1nwsA1 ARG 263 HB3 -0.25 0.11 0.16 -0.04 1.80 1.78 1nwsA1 ARG 263 HG2 -0.87 -0.11 -0.01 -0.04 1.67 0.65 1nwsA1 ARG 263 HG3 -0.14 -0.07 0.10 -0.04 1.67 1.52 1nwsA1 ARG 263 HD2 -0.08 -0.01 0.12 -0.04 3.22 3.21 1nwsA1 ARG 263 HD3 -0.10 0.30 0.21 -0.04 3.22 3.59 1nwsA1 SER 264 H -0.29 0.35 0.11 -0.55 8.46 8.08 1nwsA1 SER 264 HA -0.24 0.36 1.22 -0.75 4.49 5.08 1nwsA1 SER 264 HB2 -0.13 0.05 0.09 -0.04 3.95 3.91 1nwsA1 SER 264 HB3 -0.20 -0.01 -0.18 -0.04 3.93 3.49 1nwsA1 PHE 265 H 0.10 0.65 0.47 -0.55 8.34 9.01 1nwsA1 PHE 265 HA 0.04 0.08 0.80 -0.75 4.62 4.79 1nwsA1 PHE 265 HB2 0.04 -0.04 -0.11 -0.04 3.15 2.99 1nwsA1 PHE 265 HB3 -0.04 0.08 -0.08 -0.04 3.06 2.97 1nwsA1 PHE 265 HD2 0.11 -0.02 -0.13 -0.04 7.28 7.21 1nwsA1 PHE 265 HE2 0.10 -0.06 -0.13 -0.04 7.38 7.24 1nwsA1 PHE 265 HZ 0.20 0.14 -0.10 -0.04 7.32 7.51 1nwsA1 THR 266 H 0.17 0.76 0.14 -0.55 8.28 8.81 1nwsA1 THR 266 HA 0.14 0.27 1.11 -0.75 4.39 5.15 1nwsA1 THR 266 HB 0.08 -0.06 0.07 -0.04 4.32 4.37 1nwsA1 THR 266 HG23 0.07 0.03 -0.05 -0.04 1.22 1.22 1nwsA1 LEU 267 H 0.15 0.50 0.13 -0.55 8.37 8.60 1nwsA1 LEU 267 HA 0.01 0.12 0.48 -0.75 4.35 4.21 1nwsA1 LEU 267 HB2 0.11 -0.07 0.07 -0.04 1.64 1.72 1nwsA1 LEU 267 HB3 0.07 0.05 0.07 -0.04 1.64 1.79 1nwsA1 LEU 267 HG 0.26 -0.07 -0.32 -0.04 1.64 1.46 1nwsA1 LEU 267 HD13 0.27 0.04 -0.11 -0.04 0.93 1.08 1nwsA1 LEU 267 HD23 0.02 0.03 -0.12 -0.04 0.89 0.79 1nwsA1 ALA 268 H -0.02 0.54 0.24 -0.55 8.40 8.62 1nwsA1 ALA 268 HA 0.02 0.20 0.88 -0.75 4.34 4.68 1nwsA1 ALA 268 HB3 -0.01 -0.02 -0.20 -0.04 1.41 1.13 1nwsA1 SER 269 H 0.01 0.20 0.08 -0.55 8.46 8.21 1nwsA1 SER 269 HA 0.01 0.20 0.69 -0.75 4.49 4.64 1nwsA1 SER 269 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 1nwsA1 SER 269 HB3 -0.01 0.10 -0.15 -0.04 3.93 3.82 1nwsA1 SER 270 H 0.02 0.15 0.13 -0.55 8.46 8.21 1nwsA1 SER 270 HA 0.05 0.19 0.53 -0.75 4.49 4.50 1nwsA1 SER 270 HB2 0.04 0.02 0.12 -0.04 3.95 4.08 1nwsA1 SER 270 HB3 0.03 0.02 0.07 -0.04 3.93 4.00 1nwsA1 GLU 271 H 0.01 -0.02 -0.32 -0.55 8.60 7.72 1nwsA1 GLU 271 HA 0.03 0.06 0.59 -0.75 4.29 4.22 1nwsA1 GLU 271 HB2 -0.03 0.00 0.10 -0.04 2.09 2.13 1nwsA1 GLU 271 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.88 1nwsA1 GLU 271 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1nwsA1 GLU 271 HG3 -0.00 -0.06 -0.04 -0.04 2.34 2.20 1nwsA1 THR 272 H 0.08 0.08 0.15 -0.55 8.28 8.04 1nwsA1 THR 272 HA 0.22 0.25 0.84 -0.75 4.39 4.94 1nwsA1 THR 272 HB 0.40 -0.02 0.08 -0.04 4.32 4.74 1nwsA1 THR 272 HG23 0.18 0.06 -0.29 -0.04 1.22 1.14 1nwsA1 GLY 273 H 0.04 0.00 -0.04 -0.55 8.43 7.89 1nwsA1 GLY 273 HA2 0.17 0.15 0.55 -0.51 4.01 4.37 1nwsA1 GLY 273 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 1nwsA1 VAL 274 H 0.01 0.08 0.08 -0.55 8.24 7.85 1nwsA1 VAL 274 HA -0.28 -0.00 0.29 -0.75 4.13 3.39 1nwsA1 VAL 274 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 1nwsA1 VAL 274 HG13 -0.13 0.03 -0.11 -0.04 0.97 0.72 1nwsA1 VAL 274 HG23 0.11 -0.02 0.01 -0.04 0.95 1.01 1nwsA1 GLY 275 H -0.49 0.30 0.07 -0.55 8.43 7.77 1nwsA1 GLY 275 HA2 -0.28 0.13 0.32 -0.51 4.01 3.66 1nwsA1 GLY 275 HA3 -0.19 0.09 0.47 -0.51 4.01 3.87 1nwsA1 ALA 276 H -0.38 0.27 -0.28 -0.55 8.40 7.45 1nwsA1 ALA 276 HA -0.15 0.08 0.41 -0.75 4.34 3.92 1nwsA1 ALA 276 HB3 -0.19 -0.04 -0.16 -0.04 1.41 0.98 1nwsA1 PRO 277 HA -0.14 0.26 0.56 -0.51 4.44 4.62 1nwsA1 PRO 277 HB2 -0.06 -0.12 0.00 -0.04 2.28 2.07 1nwsA1 PRO 277 HB3 -0.06 0.11 0.09 -0.04 2.02 2.11 1nwsA1 PRO 277 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.98 1nwsA1 PRO 277 HG3 -0.07 0.12 0.10 -0.04 2.03 2.13 1nwsA1 PRO 277 HD2 -0.08 -0.00 0.18 -0.04 3.68 3.74 1nwsA1 PRO 277 HD3 -0.10 0.12 0.23 -0.04 3.65 3.86 1nwsA1 ILE 278 H -0.12 0.49 0.22 -0.55 8.25 8.29 1nwsA1 ILE 278 HA -0.05 0.15 0.96 -0.75 4.18 4.49 1nwsA1 ILE 278 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 1nwsA1 ILE 278 HG12 -0.19 0.14 -0.58 -0.04 1.49 0.82 1nwsA1 ILE 278 HG13 -0.06 0.01 -0.41 -0.04 1.21 0.71 1nwsA1 ILE 278 HG23 -0.33 0.02 -0.47 -0.04 0.93 0.10 1nwsA1 ILE 278 HD13 -0.16 0.03 -0.22 -0.04 0.88 0.49 1nwsA1 SER 279 H 0.03 0.69 0.23 -0.55 8.46 8.86 1nwsA1 SER 279 HA 0.01 0.16 0.84 -0.75 4.49 4.74 1nwsA1 SER 279 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 1nwsA1 SER 279 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.88 1nwsA1 GLY 280 H 0.06 0.13 0.08 -0.55 8.43 8.15 1nwsA1 GLY 280 HA2 0.07 0.06 0.26 -0.51 4.01 3.89 1nwsA1 GLY 280 HA3 0.06 0.18 0.70 -0.51 4.01 4.44 1nwsA1 PRO 281 HA 0.06 0.19 0.57 -0.51 4.44 4.75 1nwsA1 PRO 281 HB2 -0.02 -0.04 -0.17 -0.04 2.28 2.01 1nwsA1 PRO 281 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1nwsA1 PRO 281 HG2 0.03 0.05 -0.02 -0.04 2.03 2.04 1nwsA1 PRO 281 HG3 0.03 0.04 0.01 -0.04 2.03 2.06 1nwsA1 PRO 281 HD2 0.05 0.16 0.21 -0.04 3.68 4.06 1nwsA1 PRO 281 HD3 0.08 0.09 0.14 -0.04 3.65 3.92 1nwsA1 GLY 282 H -0.10 0.21 -0.27 -0.55 8.43 7.73 1nwsA1 GLY 282 HA2 0.04 0.18 0.13 -0.51 4.01 3.86 1nwsA1 GLY 282 HA3 -0.04 -0.01 0.11 -0.51 4.01 3.56 1nwsA1 ILE 283 H 0.03 0.12 0.06 -0.55 8.25 7.91 1nwsA1 ILE 283 HA 0.02 0.11 0.39 -0.75 4.18 3.94 1nwsA1 ILE 283 HB 0.05 -0.04 0.06 -0.04 1.89 1.91 1nwsA1 ILE 283 HG12 0.04 0.04 0.02 -0.04 1.49 1.55 1nwsA1 ILE 283 HG13 0.06 -0.04 0.05 -0.04 1.21 1.24 1nwsA1 ILE 283 HG23 0.03 0.06 -0.08 -0.04 0.93 0.90 1nwsA1 ILE 283 HD13 0.06 0.00 -0.00 -0.04 0.88 0.90 1nwsA1 PRO 284 HA -0.02 0.05 0.16 -0.51 4.44 4.13 1nwsA1 PRO 284 HB2 0.01 0.11 -0.08 -0.04 2.28 2.28 1nwsA1 PRO 284 HB3 0.00 -0.16 -0.05 -0.04 2.02 1.77 1nwsA1 PRO 284 HG2 0.01 0.09 0.01 -0.04 2.03 2.10 1nwsA1 PRO 284 HG3 -0.00 -0.05 0.03 -0.04 2.03 1.97 1nwsA1 PRO 284 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 1nwsA1 PRO 284 HD3 0.01 0.17 0.21 -0.04 3.65 3.99 1nwsA1 GLY 285 H -0.01 0.08 0.15 -0.55 8.43 8.11 1nwsA1 GLY 285 HA2 0.02 0.20 0.56 -0.51 4.01 4.28 1nwsA1 GLY 285 HA3 0.01 -0.12 0.41 -0.51 4.01 3.80 1nwsA1 ARG 286 H 0.09 0.17 0.18 -0.55 8.46 8.34 1nwsA1 ARG 286 HA -0.06 0.16 0.36 -0.75 4.34 4.06 1nwsA1 ARG 286 HB2 0.01 0.08 0.14 -0.04 1.90 2.08 1nwsA1 ARG 286 HB3 0.07 -0.09 0.12 -0.04 1.80 1.87 1nwsA1 ARG 286 HG2 -0.71 0.00 -0.15 -0.04 1.67 0.76 1nwsA1 ARG 286 HG3 -0.19 0.05 0.05 -0.04 1.67 1.53 1nwsA1 ARG 286 HD2 -0.03 0.05 0.00 -0.04 3.22 3.20 1nwsA1 ARG 286 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 1nwsA1 PHE 287 H 0.35 -0.08 -0.15 -0.55 8.34 7.90 1nwsA1 PHE 287 HA 0.11 0.30 0.96 -0.75 4.62 5.24 1nwsA1 PHE 287 HB2 0.23 -0.09 0.02 -0.04 3.15 3.26 1nwsA1 PHE 287 HB3 0.20 0.10 0.03 -0.04 3.06 3.35 1nwsA1 PHE 287 HD2 0.15 0.06 -0.02 -0.04 7.28 7.43 1nwsA1 PHE 287 HE2 0.25 -0.05 -0.05 -0.04 7.38 7.49 1nwsA1 PHE 287 HZ 0.27 0.04 -0.05 -0.04 7.32 7.54 1nwsA1 THR 288 H 0.13 -0.09 -0.07 -0.55 8.28 7.70 1nwsA1 THR 288 HA 0.14 0.26 0.71 -0.75 4.39 4.74 1nwsA1 THR 288 HB 0.03 0.08 -0.00 -0.04 4.32 4.39 1nwsA1 THR 288 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.11 1nwsA1 LYS 289 H 0.06 0.23 -0.29 -0.55 8.42 7.87 1nwsA1 LYS 289 HA 0.02 0.04 0.27 -0.75 4.32 3.89 1nwsA1 LYS 289 HB2 0.06 0.06 -0.21 -0.04 1.87 1.74 1nwsA1 LYS 289 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 1nwsA1 LYS 289 HG2 0.02 0.03 -0.04 -0.04 1.46 1.42 1nwsA1 LYS 289 HG3 0.04 -0.01 -0.27 -0.04 1.46 1.19 1nwsA1 LYS 289 HD2 0.07 -0.00 -0.07 -0.04 1.69 1.64 1nwsA1 LYS 289 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1nwsA1 LYS 289 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 1nwsA1 LYS 289 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1nwsA1 GLU 290 H 0.00 -0.06 -0.11 -0.55 8.60 7.89 1nwsA1 GLU 290 HA -0.01 0.07 0.54 -0.75 4.29 4.14 1nwsA1 GLU 290 HB2 -0.01 0.25 -0.08 -0.04 2.09 2.21 1nwsA1 GLU 290 HB3 -0.02 -0.13 -0.08 -0.04 1.99 1.71 1nwsA1 GLU 290 HG2 -0.05 0.17 -0.31 -0.04 2.34 2.10 1nwsA1 GLU 290 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.28 1nwsA1 ALA 291 H -0.01 0.15 0.09 -0.55 8.40 8.08 1nwsA1 ALA 291 HA -0.02 0.14 0.29 -0.75 4.34 3.99 1nwsA1 ALA 291 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1nwsA1 GLY 292 H -0.06 0.34 0.08 -0.55 8.43 8.24 1nwsA1 GLY 292 HA2 -0.17 -0.03 0.52 -0.51 4.01 3.82 1nwsA1 GLY 292 HA3 -0.10 0.13 0.68 -0.51 4.01 4.21 1nwsA1 THR 293 H -0.07 0.45 -0.08 -0.55 8.28 8.02 1nwsA1 THR 293 HA -0.05 0.35 1.15 -0.75 4.39 5.08 1nwsA1 THR 293 HB -0.06 0.09 -0.01 -0.04 4.32 4.29 1nwsA1 THR 293 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.96 1nwsA1 LEU 294 H 0.01 0.49 0.24 -0.55 8.37 8.56 1nwsA1 LEU 294 HA -0.10 -0.01 0.68 -0.75 4.35 4.16 1nwsA1 LEU 294 HB2 -0.16 -0.01 -0.06 -0.04 1.64 1.37 1nwsA1 LEU 294 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.34 1nwsA1 LEU 294 HG -0.16 -0.00 -0.51 -0.04 1.64 0.93 1nwsA1 LEU 294 HD13 -0.37 0.01 -0.20 -0.04 0.93 0.32 1nwsA1 LEU 294 HD23 -0.08 0.04 0.02 -0.04 0.89 0.83 1nwsA1 ALA 295 H -0.25 0.05 0.18 -0.55 8.40 7.84 1nwsA1 ALA 295 HA -0.05 0.16 0.78 -0.75 4.34 4.48 1nwsA1 ALA 295 HB3 -0.70 0.05 0.23 -0.04 1.41 0.95 1nwsA1 TYR 296 H 0.09 0.72 0.49 -0.55 8.29 9.04 1nwsA1 TYR 296 HA -0.09 0.04 0.36 -0.75 4.56 4.12 1nwsA1 TYR 296 HB2 0.05 0.26 0.22 -0.04 3.06 3.55 1nwsA1 TYR 296 HB3 0.03 -0.10 0.28 -0.04 2.98 3.15 1nwsA1 TYR 296 HD2 0.08 -0.08 0.02 -0.04 7.15 7.13 1nwsA1 TYR 296 HE2 0.16 0.04 0.01 -0.04 6.85 7.02 1nwsA1 TYR 297 H -0.22 0.31 -0.25 -0.55 8.29 7.58 1nwsA1 TYR 297 HA -0.29 0.07 0.45 -0.75 4.56 4.03 1nwsA1 TYR 297 HB2 -0.88 -0.03 0.06 -0.04 3.06 2.17 1nwsA1 TYR 297 HB3 -0.32 -0.07 0.00 -0.04 2.98 2.55 1nwsA1 TYR 297 HD2 -0.79 0.08 -0.35 -0.04 7.15 6.05 1nwsA1 TYR 297 HE2 -0.43 0.17 0.02 -0.04 6.85 6.58 1nwsA1 GLU 298 H -0.69 0.16 -0.26 -0.55 8.60 7.27 1nwsA1 GLU 298 HA -0.03 0.09 0.48 -0.75 4.29 4.07 1nwsA1 GLU 298 HB2 -0.26 0.10 0.18 -0.04 2.09 2.07 1nwsA1 GLU 298 HB3 -0.06 0.03 0.10 -0.04 1.99 2.02 1nwsA1 GLU 298 HG2 0.16 0.02 0.09 -0.04 2.34 2.57 1nwsA1 GLU 298 HG3 -0.72 0.04 0.08 -0.04 2.34 1.70 1nwsA1 ILE 299 H -0.28 0.45 -0.31 -0.55 8.25 7.56 1nwsA1 ILE 299 HA -0.14 0.04 0.34 -0.75 4.18 3.66 1nwsA1 ILE 299 HB -0.46 0.18 0.10 -0.04 1.89 1.66 1nwsA1 ILE 299 HG12 -0.34 -0.01 -0.17 -0.04 1.49 0.93 1nwsA1 ILE 299 HG13 -0.23 0.14 -0.26 -0.04 1.21 0.81 1nwsA1 ILE 299 HG23 -0.75 -0.00 -0.21 -0.04 0.93 -0.07 1nwsA1 ILE 299 HD13 -0.19 -0.02 -0.21 -0.04 0.88 0.42 1nwsA1 CYS 300 H -0.32 0.39 -0.21 -0.55 8.50 7.82 1nwsA1 CYS 300 HA -0.16 0.01 0.31 -0.75 4.58 3.98 1nwsA1 CYS 300 HB2 -0.06 0.07 0.00 -0.04 2.97 2.95 1nwsA1 CYS 300 HB3 -0.03 0.14 -0.17 -0.04 2.97 2.87 1nwsA1 ASP 301 H 0.04 0.21 -0.50 -0.55 8.40 7.61 1nwsA1 ASP 301 HA 0.07 0.09 0.48 -0.75 4.63 4.51 1nwsA1 ASP 301 HB2 0.15 0.11 0.17 -0.04 2.71 3.10 1nwsA1 ASP 301 HB3 0.13 0.01 -0.01 -0.04 2.70 2.78 1nwsA1 PHE 302 H 0.13 0.30 -0.12 -0.55 8.34 8.10 1nwsA1 PHE 302 HA -0.02 0.03 0.29 -0.75 4.62 4.16 1nwsA1 PHE 302 HB2 -0.07 -0.04 0.06 -0.04 3.15 3.05 1nwsA1 PHE 302 HB3 -0.15 0.08 0.11 -0.04 3.06 3.06 1nwsA1 PHE 302 HD2 -0.07 -0.01 -0.21 -0.04 7.28 6.95 1nwsA1 PHE 302 HE2 -0.01 -0.04 -0.32 -0.04 7.38 6.98 1nwsA1 PHE 302 HZ 0.04 0.04 -0.20 -0.04 7.32 7.17 1nwsA1 LEU 303 H 0.03 0.65 -0.25 -0.55 8.37 8.24 1nwsA1 LEU 303 HA -0.07 -0.07 0.19 -0.75 4.35 3.64 1nwsA1 LEU 303 HB2 -0.04 0.17 0.01 -0.04 1.64 1.74 1nwsA1 LEU 303 HB3 -0.02 -0.07 -0.06 -0.04 1.64 1.45 1nwsA1 LEU 303 HG -0.09 0.17 -0.19 -0.04 1.64 1.49 1nwsA1 LEU 303 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 1nwsA1 LEU 303 HD23 0.06 -0.03 -0.18 -0.04 0.89 0.70 1nwsA1 ARG 304 H -0.06 0.39 -0.50 -0.55 8.46 7.74 1nwsA1 ARG 304 HA -0.05 -0.08 0.44 -0.75 4.34 3.90 1nwsA1 ARG 304 HB2 -0.04 0.13 0.20 -0.04 1.90 2.14 1nwsA1 ARG 304 HB3 -0.04 -0.08 0.07 -0.04 1.80 1.71 1nwsA1 ARG 304 HG2 -0.02 -0.08 0.06 -0.04 1.67 1.59 1nwsA1 ARG 304 HG3 -0.01 0.23 0.21 -0.04 1.67 2.06 1nwsA1 ARG 304 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.15 1nwsA1 ARG 304 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1nwsA1 GLY 305 H -0.07 0.12 0.33 -0.55 8.43 8.27 1nwsA1 GLY 305 HA2 -0.06 -0.06 0.39 -0.51 4.01 3.77 1nwsA1 GLY 305 HA3 -0.09 0.08 0.63 -0.51 4.01 4.13 1nwsA1 ALA 306 H -0.15 0.63 -0.19 -0.55 8.40 8.15 1nwsA1 ALA 306 HA -0.17 0.13 0.80 -0.75 4.34 4.34 1nwsA1 ALA 306 HB3 -0.33 0.01 -0.12 -0.04 1.41 0.93 1nwsA1 THR 307 H -0.04 0.56 0.31 -0.55 8.28 8.56 1nwsA1 THR 307 HA -0.12 0.16 1.06 -0.75 4.39 4.74 1nwsA1 THR 307 HB 0.01 0.04 0.20 -0.04 4.32 4.52 1nwsA1 THR 307 HG23 -0.35 -0.02 -0.15 -0.04 1.22 0.67 1nwsA1 VAL 308 H -0.18 0.18 0.16 -0.55 8.24 7.85 1nwsA1 VAL 308 HA -0.19 0.24 0.98 -0.75 4.13 4.41 1nwsA1 VAL 308 HB -0.09 -0.00 0.09 -0.04 2.12 2.07 1nwsA1 VAL 308 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 1nwsA1 VAL 308 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 1nwsA1 HIS 309 H -0.49 0.72 0.39 -0.55 8.41 8.49 1nwsA1 HIS 309 HA -0.20 0.15 0.97 -0.75 4.63 4.79 1nwsA1 HIS 309 HB2 -1.75 0.00 0.12 -0.04 3.26 1.59 1nwsA1 HIS 309 HB3 -0.30 -0.01 -0.06 -0.04 3.20 2.80 1nwsA1 HIS 309 HD2 -0.22 0.07 -0.12 -0.04 6.97 6.65 1nwsA1 HIS 309 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1nwsA1 ARG 310 H -0.04 0.21 0.11 -0.55 8.46 8.19 1nwsA1 ARG 310 HA -0.06 0.07 0.54 -0.75 4.34 4.14 1nwsA1 ARG 310 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 1nwsA1 ARG 310 HB3 -0.01 0.00 -0.11 -0.04 1.80 1.64 1nwsA1 ARG 310 HG2 -0.06 -0.02 -0.12 -0.04 1.67 1.43 1nwsA1 ARG 310 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.62 1nwsA1 ARG 310 HD2 -0.02 0.03 -0.11 -0.04 3.22 3.07 1nwsA1 ARG 310 HD3 -0.04 0.01 -0.19 -0.04 3.22 2.96 1nwsA1 ILE 311 H 0.03 0.66 0.29 -0.55 8.25 8.69 1nwsA1 ILE 311 HA 0.13 0.09 0.61 -0.75 4.18 4.26 1nwsA1 ILE 311 HB 0.05 -0.09 0.26 -0.04 1.89 2.08 1nwsA1 ILE 311 HG12 0.47 -0.01 -0.02 -0.04 1.49 1.89 1nwsA1 ILE 311 HG13 0.30 0.12 0.12 -0.04 1.21 1.70 1nwsA1 ILE 311 HG23 0.10 0.01 -0.06 -0.04 0.93 0.93 1nwsA1 ILE 311 HD13 0.33 -0.01 -0.06 -0.04 0.88 1.10 1nwsA1 LEU 312 H 0.05 0.27 0.23 -0.55 8.37 8.38 1nwsA1 LEU 312 HA 0.02 0.01 0.38 -0.75 4.35 4.00 1nwsA1 LEU 312 HB2 0.02 -0.00 0.16 -0.04 1.64 1.78 1nwsA1 LEU 312 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1nwsA1 LEU 312 HG 0.03 0.08 0.11 -0.04 1.64 1.81 1nwsA1 LEU 312 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1nwsA1 LEU 312 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1nwsA1 GLY 313 H 0.01 0.17 0.16 -0.55 8.43 8.22 1nwsA1 GLY 313 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 1nwsA1 GLY 313 HA3 0.00 0.11 0.71 -0.51 4.01 4.32 1nwsA1 GLN 314 H 0.03 0.44 -0.47 -0.55 8.47 7.93 1nwsA1 GLN 314 HA 0.07 0.17 0.85 -0.75 4.36 4.69 1nwsA1 GLN 314 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 1nwsA1 GLN 314 HB3 -0.09 -0.10 0.13 -0.04 2.02 1.92 1nwsA1 GLN 314 HG2 0.00 0.20 -0.48 -0.04 2.40 2.08 1nwsA1 GLN 314 HG3 0.01 -0.05 -0.18 -0.04 2.39 2.13 1nwsA1 GLN 314 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.86 1nwsA1 GLN 314 HE22 -0.03 0.50 -0.00 -0.04 7.69 8.12 1nwsA1 GLN 315 H 0.02 0.20 0.09 -0.55 8.47 8.23 1nwsA1 GLN 315 HA 0.01 -0.00 0.28 -0.75 4.36 3.89 1nwsA1 GLN 315 HB2 0.00 0.19 0.08 -0.04 2.15 2.39 1nwsA1 GLN 315 HB3 0.02 0.01 0.21 -0.04 2.02 2.22 1nwsA1 GLN 315 HG2 0.22 -0.10 -0.41 -0.04 2.40 2.07 1nwsA1 GLN 315 HG3 0.32 0.08 -0.13 -0.04 2.39 2.62 1nwsA1 GLN 315 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1nwsA1 GLN 315 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 1nwsA1 VAL 316 H -0.11 0.11 -0.22 -0.55 8.24 7.46 1nwsA1 VAL 316 HA -0.16 0.18 1.02 -0.75 4.13 4.42 1nwsA1 VAL 316 HB -0.66 0.19 0.11 -0.04 2.12 1.73 1nwsA1 VAL 316 HG13 -0.27 0.10 -0.01 -0.04 0.97 0.75 1nwsA1 VAL 316 HG23 -0.67 -0.05 -0.11 -0.04 0.95 0.08 1nwsA1 PRO 317 HA -0.08 0.27 1.07 -0.51 4.44 5.19 1nwsA1 PRO 317 HB2 -0.25 0.06 -0.08 -0.04 2.28 1.97 1nwsA1 PRO 317 HB3 -0.15 -0.04 -0.07 -0.04 2.02 1.72 1nwsA1 PRO 317 HG2 -0.91 0.06 -0.11 -0.04 2.03 1.03 1nwsA1 PRO 317 HG3 -0.29 -0.10 -0.06 -0.04 2.03 1.55 1nwsA1 PRO 317 HD2 -0.18 0.32 0.43 -0.04 3.68 4.21 1nwsA1 PRO 317 HD3 -0.15 0.06 0.21 -0.04 3.65 3.73 1nwsA1 TYR 318 H -0.27 0.57 0.42 -0.55 8.29 8.46 1nwsA1 TYR 318 HA -0.17 0.18 0.99 -0.75 4.56 4.80 1nwsA1 TYR 318 HB2 -1.39 0.03 -0.06 -0.04 3.06 1.60 1nwsA1 TYR 318 HB3 -0.22 -0.08 -0.09 -0.04 2.98 2.55 1nwsA1 TYR 318 HD2 -0.46 0.01 -0.24 -0.04 7.15 6.43 1nwsA1 TYR 318 HE2 0.12 0.03 -0.08 -0.04 6.85 6.88 1nwsA1 ALA 319 H 0.02 0.64 0.36 -0.55 8.40 8.87 1nwsA1 ALA 319 HA -0.03 0.34 1.10 -0.75 4.34 4.99 1nwsA1 ALA 319 HB3 0.23 -0.02 -0.12 -0.04 1.41 1.46 1nwsA1 THR 320 H 0.10 0.57 0.35 -0.55 8.28 8.75 1nwsA1 THR 320 HA 0.33 0.24 0.94 -0.75 4.39 5.14 1nwsA1 THR 320 HB 0.15 -0.04 -0.07 -0.04 4.32 4.32 1nwsA1 THR 320 HG23 0.28 -0.00 -0.00 -0.04 1.22 1.46 1nwsA1 LYS 321 H 0.32 0.57 0.16 -0.55 8.42 8.92 1nwsA1 LYS 321 HA 0.00 0.08 0.68 -0.75 4.32 4.32 1nwsA1 LYS 321 HB2 -0.43 -0.03 -0.23 -0.04 1.87 1.15 1nwsA1 LYS 321 HB3 -0.52 -0.06 -0.02 -0.04 1.79 1.15 1nwsA1 LYS 321 HG2 -0.13 -0.10 -0.13 -0.04 1.46 1.06 1nwsA1 LYS 321 HG3 -0.14 0.14 0.06 -0.04 1.46 1.48 1nwsA1 LYS 321 HD2 -0.19 0.00 -0.17 -0.04 1.69 1.29 1nwsA1 LYS 321 HD3 -0.39 0.02 -0.56 -0.04 1.68 0.72 1nwsA1 LYS 321 HE2 -0.98 -0.14 -0.09 -0.04 2.99 1.74 1nwsA1 LYS 321 HE3 -0.24 -0.13 -0.08 -0.04 2.99 2.50 1nwsA1 GLY 322 H 0.05 0.15 0.15 -0.55 8.43 8.23 1nwsA1 GLY 322 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 1nwsA1 GLY 322 HA3 0.07 0.02 0.48 -0.51 4.01 4.07 1nwsA1 ASN 323 H 0.10 0.11 0.19 -0.55 8.53 8.40 1nwsA1 ASN 323 HA 0.13 0.23 0.69 -0.75 4.76 5.06 1nwsA1 ASN 323 HB2 0.09 0.16 0.18 -0.04 2.88 3.27 1nwsA1 ASN 323 HB3 0.08 -0.03 0.07 -0.04 2.79 2.87 1nwsA1 ASN 323 HD21 0.06 -0.03 0.01 -0.04 7.03 7.03 1nwsA1 ASN 323 HD22 0.06 0.09 0.04 -0.04 7.74 7.88 1nwsA1 GLN 324 H 0.24 0.46 -0.35 -0.55 8.47 8.28 1nwsA1 GLN 324 HA 0.21 0.27 1.13 -0.75 4.36 5.22 1nwsA1 GLN 324 HB2 0.51 0.14 0.12 -0.04 2.15 2.87 1nwsA1 GLN 324 HB3 0.15 -0.05 0.02 -0.04 2.02 2.09 1nwsA1 GLN 324 HG2 0.18 -0.07 -0.11 -0.04 2.40 2.37 1nwsA1 GLN 324 HG3 0.22 0.01 -0.01 -0.04 2.39 2.57 1nwsA1 GLN 324 HE21 0.09 0.00 0.03 -0.04 6.97 7.05 1nwsA1 GLN 324 HE22 0.11 -0.02 -0.22 -0.04 7.69 7.52 1nwsA1 TRP 325 H 0.31 0.46 0.36 -0.55 7.97 8.55 1nwsA1 TRP 325 HA 0.22 0.27 0.94 -0.75 4.62 5.30 1nwsA1 TRP 325 HB2 0.15 0.03 -0.24 -0.04 3.23 3.13 1nwsA1 TRP 325 HB3 0.26 -0.10 0.02 -0.04 3.23 3.36 1nwsA1 TRP 325 HD1 0.11 0.02 -0.06 -0.04 7.22 7.25 1nwsA1 TRP 325 HE1 -0.37 0.49 -0.16 -0.04 10.20 10.11 1nwsA1 TRP 325 HE3 0.38 -0.00 -0.43 -0.04 7.59 7.49 1nwsA1 TRP 325 HZ2 -1.13 -0.04 -0.28 -0.04 7.44 5.95 1nwsA1 TRP 325 HZ3 0.20 0.04 -0.28 -0.04 7.13 7.04 1nwsA1 TRP 325 HH2 -0.13 -0.09 -0.25 -0.04 7.19 6.68 1nwsA1 VAL 326 H -0.21 0.70 0.30 -0.55 8.24 8.47 1nwsA1 VAL 326 HA 0.09 0.29 1.03 -0.75 4.13 4.78 1nwsA1 VAL 326 HB -0.34 -0.01 -0.22 -0.04 2.12 1.50 1nwsA1 VAL 326 HG13 -0.46 -0.00 -0.06 -0.04 0.97 0.40 1nwsA1 VAL 326 HG23 -0.13 -0.02 -0.45 -0.04 0.95 0.32 1nwsA1 GLY 327 H 0.16 0.59 0.32 -0.55 8.43 8.95 1nwsA1 GLY 327 HA2 -0.09 0.18 1.00 -0.51 4.01 4.59 1nwsA1 GLY 327 HA3 -0.14 -0.08 0.44 -0.51 4.01 3.72 1nwsA1 TYR 328 H -0.15 0.65 0.35 -0.55 8.29 8.59 1nwsA1 TYR 328 HA -0.01 0.13 0.70 -0.75 4.56 4.63 1nwsA1 TYR 328 HB2 0.09 -0.05 -0.02 -0.04 3.06 3.03 1nwsA1 TYR 328 HB3 -0.00 -0.02 -0.35 -0.04 2.98 2.56 1nwsA1 TYR 328 HD2 0.10 0.14 -0.28 -0.04 7.15 7.06 1nwsA1 TYR 328 HE2 0.08 -0.05 -0.26 -0.04 6.85 6.58 1nwsA1 ASP 329 H 0.22 0.21 0.12 -0.55 8.40 8.40 1nwsA1 ASP 329 HA -0.07 0.15 0.96 -0.75 4.63 4.92 1nwsA1 ASP 329 HB2 0.01 0.19 0.16 -0.04 2.71 3.03 1nwsA1 ASP 329 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.59 1nwsA1 ASP 330 H -0.05 0.13 0.23 -0.55 8.40 8.17 1nwsA1 ASP 330 HA -0.10 0.21 0.66 -0.75 4.63 4.65 1nwsA1 ASP 330 HB2 0.19 -0.04 0.14 -0.04 2.71 2.97 1nwsA1 ASP 330 HB3 0.35 0.14 -0.15 -0.04 2.70 3.00 1nwsA1 GLN 331 H 0.03 0.21 0.10 -0.55 8.47 8.27 1nwsA1 GLN 331 HA -0.01 0.11 0.32 -0.75 4.36 4.02 1nwsA1 GLN 331 HB2 0.04 -0.05 0.14 -0.04 2.15 2.24 1nwsA1 GLN 331 HB3 0.03 0.11 -0.01 -0.04 2.02 2.10 1nwsA1 GLN 331 HG2 0.04 0.10 0.02 -0.04 2.40 2.52 1nwsA1 GLN 331 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 1nwsA1 GLN 331 HE21 0.15 0.02 -0.02 -0.04 6.97 7.08 1nwsA1 GLN 331 HE22 0.08 0.08 -0.04 -0.04 7.69 7.78 1nwsA1 GLU 332 H 0.02 0.06 -0.17 -0.55 8.60 7.96 1nwsA1 GLU 332 HA 0.01 0.13 0.38 -0.75 4.29 4.05 1nwsA1 GLU 332 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 1nwsA1 GLU 332 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1nwsA1 GLU 332 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1nwsA1 GLU 332 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 1nwsA1 SER 333 H -0.03 -0.03 -0.10 -0.55 8.46 7.76 1nwsA1 SER 333 HA -0.03 0.17 0.57 -0.75 4.49 4.45 1nwsA1 SER 333 HB2 -0.08 0.13 0.24 -0.04 3.95 4.19 1nwsA1 SER 333 HB3 -0.08 -0.00 0.29 -0.04 3.93 4.09 1nwsA1 VAL 334 H -0.03 0.60 -0.02 -0.55 8.24 8.24 1nwsA1 VAL 334 HA -0.01 0.06 0.42 -0.75 4.13 3.84 1nwsA1 VAL 334 HB -0.00 0.03 -0.03 -0.04 2.12 2.08 1nwsA1 VAL 334 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1nwsA1 VAL 334 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.87 1nwsA1 LYS 335 H -0.00 0.46 -0.25 -0.55 8.42 8.06 1nwsA1 LYS 335 HA 0.01 0.06 0.40 -0.75 4.32 4.03 1nwsA1 LYS 335 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 1nwsA1 LYS 335 HB3 0.01 0.09 0.18 -0.04 1.79 2.02 1nwsA1 LYS 335 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 1nwsA1 LYS 335 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 1nwsA1 LYS 335 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 1nwsA1 LYS 335 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1nwsA1 LYS 335 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1nwsA1 LYS 335 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1nwsA1 SER 336 H 0.01 0.44 -0.05 -0.55 8.46 8.31 1nwsA1 SER 336 HA 0.04 0.02 0.42 -0.75 4.49 4.22 1nwsA1 SER 336 HB2 -0.00 0.17 0.22 -0.04 3.95 4.29 1nwsA1 SER 336 HB3 0.05 -0.07 0.07 -0.04 3.93 3.94 1nwsA1 LYS 337 H -0.01 0.52 -0.18 -0.55 8.42 8.19 1nwsA1 LYS 337 HA -0.01 -0.02 0.46 -0.75 4.32 3.99 1nwsA1 LYS 337 HB2 -0.01 0.05 0.20 -0.04 1.87 2.07 1nwsA1 LYS 337 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1nwsA1 LYS 337 HG2 -0.14 -0.06 0.05 -0.04 1.46 1.27 1nwsA1 LYS 337 HG3 -0.08 0.06 0.07 -0.04 1.46 1.48 1nwsA1 LYS 337 HD2 -0.03 -0.09 -0.04 -0.04 1.69 1.49 1nwsA1 LYS 337 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1nwsA1 LYS 337 HE2 -0.11 -0.04 -0.10 -0.04 2.99 2.70 1nwsA1 LYS 337 HE3 -0.11 -0.06 -0.00 -0.04 2.99 2.77 1nwsA1 VAL 338 H 0.01 0.56 -0.15 -0.55 8.24 8.11 1nwsA1 VAL 338 HA -0.03 0.02 0.43 -0.75 4.13 3.80 1nwsA1 VAL 338 HB -0.01 0.08 0.17 -0.04 2.12 2.31 1nwsA1 VAL 338 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.56 1nwsA1 VAL 338 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1nwsA1 GLN 339 H 0.03 0.61 -0.08 -0.55 8.47 8.48 1nwsA1 GLN 339 HA 0.01 0.05 0.34 -0.75 4.36 4.01 1nwsA1 GLN 339 HB2 0.04 0.05 0.14 -0.04 2.15 2.33 1nwsA1 GLN 339 HB3 0.08 0.19 0.23 -0.04 2.02 2.48 1nwsA1 GLN 339 HG2 0.06 -0.08 -0.00 -0.04 2.40 2.33 1nwsA1 GLN 339 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.27 1nwsA1 GLN 339 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 1nwsA1 GLN 339 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1nwsA1 TYR 340 H 0.15 0.58 -0.18 -0.55 8.29 8.30 1nwsA1 TYR 340 HA 0.04 -0.03 0.35 -0.75 4.56 4.16 1nwsA1 TYR 340 HB2 -0.03 -0.05 0.09 -0.04 3.06 3.03 1nwsA1 TYR 340 HB3 -0.06 0.16 0.19 -0.04 2.98 3.22 1nwsA1 TYR 340 HD2 0.02 0.03 -0.08 -0.04 7.15 7.08 1nwsA1 TYR 340 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.77 1nwsA1 LEU 341 H 0.10 0.55 -0.10 -0.55 8.37 8.37 1nwsA1 LEU 341 HA -0.14 -0.01 0.38 -0.75 4.35 3.83 1nwsA1 LEU 341 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1nwsA1 LEU 341 HB3 0.08 -0.01 0.13 -0.04 1.64 1.80 1nwsA1 LEU 341 HG -0.12 0.32 0.19 -0.04 1.64 1.99 1nwsA1 LEU 341 HD13 -0.30 -0.01 -0.27 -0.04 0.93 0.31 1nwsA1 LEU 341 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 1nwsA1 LYS 342 H -0.10 0.70 -0.10 -0.55 8.42 8.36 1nwsA1 LYS 342 HA -0.09 0.07 0.52 -0.75 4.32 4.07 1nwsA1 LYS 342 HB2 -0.04 0.07 0.16 -0.04 1.87 2.02 1nwsA1 LYS 342 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 1nwsA1 LYS 342 HG2 -0.57 0.04 0.05 -0.04 1.46 0.94 1nwsA1 LYS 342 HG3 -0.35 -0.03 0.02 -0.04 1.46 1.06 1nwsA1 LYS 342 HD2 -0.11 -0.03 -0.09 -0.04 1.69 1.42 1nwsA1 LYS 342 HD3 -0.03 -0.12 -0.13 -0.04 1.68 1.36 1nwsA1 LYS 342 HE2 0.13 -0.12 -0.00 -0.04 2.99 2.95 1nwsA1 LYS 342 HE3 0.34 0.10 0.05 -0.04 2.99 3.44 1nwsA1 ASP 343 H -0.06 0.61 -0.07 -0.55 8.40 8.33 1nwsA1 ASP 343 HA -0.02 0.00 0.38 -0.75 4.63 4.24 1nwsA1 ASP 343 HB2 -0.10 0.13 0.14 -0.04 2.71 2.84 1nwsA1 ASP 343 HB3 -0.04 -0.11 0.09 -0.04 2.70 2.60 1nwsA1 ARG 344 H -0.16 0.20 -0.82 -0.55 8.46 7.12 1nwsA1 ARG 344 HA -0.12 0.06 0.74 -0.75 4.34 4.26 1nwsA1 ARG 344 HB2 -0.26 0.05 0.12 -0.04 1.90 1.77 1nwsA1 ARG 344 HB3 -0.13 -0.07 0.05 -0.04 1.80 1.60 1nwsA1 ARG 344 HG2 -0.61 0.04 -0.11 -0.04 1.67 0.95 1nwsA1 ARG 344 HG3 -0.80 -0.12 -0.07 -0.04 1.67 0.64 1nwsA1 ARG 344 HD2 -0.10 0.02 0.03 -0.04 3.22 3.12 1nwsA1 ARG 344 HD3 -0.14 0.03 -0.01 -0.04 3.22 3.06 1nwsA1 GLN 345 H -0.02 0.51 -0.21 -0.55 8.47 8.20 1nwsA1 GLN 345 HA 0.11 0.08 0.40 -0.75 4.36 4.19 1nwsA1 GLN 345 HB2 0.01 0.10 0.03 -0.04 2.15 2.25 1nwsA1 GLN 345 HB3 0.04 -0.08 0.16 -0.04 2.02 2.09 1nwsA1 GLN 345 HG2 0.04 0.06 0.02 -0.04 2.40 2.47 1nwsA1 GLN 345 HG3 0.00 0.04 -0.34 -0.04 2.39 2.05 1nwsA1 GLN 345 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.84 1nwsA1 GLN 345 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1nwsA1 LEU 346 H 0.02 0.30 0.05 -0.55 8.37 8.19 1nwsA1 LEU 346 HA 0.04 0.30 0.80 -0.75 4.35 4.74 1nwsA1 LEU 346 HB2 -0.02 -0.10 0.07 -0.04 1.64 1.55 1nwsA1 LEU 346 HB3 0.03 0.22 0.26 -0.04 1.64 2.10 1nwsA1 LEU 346 HG -0.04 0.05 -0.12 -0.04 1.64 1.49 1nwsA1 LEU 346 HD13 0.04 -0.06 -0.00 -0.04 0.93 0.86 1nwsA1 LEU 346 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 1nwsA1 ALA 347 H 0.05 0.39 0.29 -0.55 8.40 8.59 1nwsA1 ALA 347 HA 0.11 0.08 0.42 -0.75 4.34 4.19 1nwsA1 ALA 347 HB3 0.02 0.01 -0.20 -0.04 1.41 1.20 1nwsA1 GLY 348 H 0.01 0.22 -0.10 -0.55 8.43 8.01 1nwsA1 GLY 348 HA2 -0.13 0.07 0.22 -0.51 4.01 3.66 1nwsA1 GLY 348 HA3 0.00 0.38 0.71 -0.51 4.01 4.60 1nwsA1 ALA 349 H -0.03 0.41 0.23 -0.55 8.40 8.46 1nwsA1 ALA 349 HA 0.03 0.20 1.01 -0.75 4.34 4.83 1nwsA1 ALA 349 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.38 1nwsA1 MET 350 H 0.12 0.73 0.02 -0.55 8.47 8.80 1nwsA1 MET 350 HA 0.12 0.32 0.87 -0.75 4.52 5.09 1nwsA1 MET 350 HB2 0.18 0.02 -0.28 -0.04 2.15 2.03 1nwsA1 MET 350 HB3 0.25 -0.08 -0.29 -0.04 2.03 1.87 1nwsA1 MET 350 HG2 0.40 0.17 -0.11 -0.04 2.63 3.05 1nwsA1 MET 350 HG3 0.50 -0.05 -0.23 -0.04 2.56 2.73 1nwsA1 MET 350 HE3 0.43 -0.01 -0.31 -0.04 2.10 2.17 1nwsA1 VAL 351 H 0.21 0.76 0.31 -0.55 8.24 8.97 1nwsA1 VAL 351 HA 0.23 0.37 1.12 -0.75 4.13 5.10 1nwsA1 VAL 351 HB 0.11 -0.01 0.05 -0.04 2.12 2.23 1nwsA1 VAL 351 HG13 0.12 -0.06 -0.31 -0.04 0.97 0.68 1nwsA1 VAL 351 HG23 0.09 0.03 -0.28 -0.04 0.95 0.76 1nwsA1 TRP 352 H 0.34 0.54 0.17 -0.55 7.97 8.47 1nwsA1 TRP 352 HA 0.14 0.08 0.93 -0.75 4.62 5.01 1nwsA1 TRP 352 HB2 0.17 0.07 -0.20 -0.04 3.23 3.22 1nwsA1 TRP 352 HB3 -0.01 0.00 0.04 -0.04 3.23 3.22 1nwsA1 TRP 352 HD1 -0.12 -0.06 -0.36 -0.04 7.22 6.64 1nwsA1 TRP 352 HE1 -0.10 0.00 -0.13 -0.04 10.20 9.93 1nwsA1 TRP 352 HE3 -0.66 0.06 -0.14 -0.04 7.59 6.81 1nwsA1 TRP 352 HZ2 0.49 -0.02 -0.08 -0.04 7.44 7.78 1nwsA1 TRP 352 HZ3 -1.27 0.04 -0.14 -0.04 7.13 5.72 1nwsA1 TRP 352 HH2 0.15 -0.03 -0.10 -0.04 7.19 7.17 1nwsA1 ALA 353 H 0.06 0.13 0.15 -0.55 8.40 8.19 1nwsA1 ALA 353 HA -0.20 0.27 0.29 -0.75 4.34 3.94 1nwsA1 ALA 353 HB3 -1.02 0.06 0.00 -0.04 1.41 0.42 1nwsA1 LEU 354 H -0.12 0.86 0.28 -0.55 8.37 8.84 1nwsA1 LEU 354 HA 0.18 0.01 0.37 -0.75 4.35 4.16 1nwsA1 LEU 354 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 1nwsA1 LEU 354 HB3 0.20 0.04 -0.00 -0.04 1.64 1.84 1nwsA1 LEU 354 HG -0.02 -0.04 -0.01 -0.04 1.64 1.54 1nwsA1 LEU 354 HD13 -0.09 0.03 -0.13 -0.04 0.93 0.70 1nwsA1 LEU 354 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 1nwsA1 ASP 355 H -0.20 0.04 -0.21 -0.55 8.40 7.49 1nwsA1 ASP 355 HA -0.17 0.23 0.56 -0.75 4.63 4.50 1nwsA1 ASP 355 HB2 -0.25 0.15 0.16 -0.04 2.71 2.73 1nwsA1 ASP 355 HB3 -0.33 0.03 0.06 -0.04 2.70 2.43 1nwsA1 LEU 356 H 0.04 0.42 -0.36 -0.55 8.37 7.92 1nwsA1 LEU 356 HA 0.09 0.16 0.92 -0.75 4.35 4.77 1nwsA1 LEU 356 HB2 0.11 -0.06 0.14 -0.04 1.64 1.79 1nwsA1 LEU 356 HB3 0.10 -0.06 0.12 -0.04 1.64 1.77 1nwsA1 LEU 356 HG -0.12 -0.09 -0.20 -0.04 1.64 1.19 1nwsA1 LEU 356 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1nwsA1 LEU 356 HD23 -0.03 0.04 -0.05 -0.04 0.89 0.81 1nwsA1 ASP 357 H 0.20 0.24 -0.03 -0.55 8.40 8.27 1nwsA1 ASP 357 HA 0.23 0.05 0.62 -0.75 4.63 4.78 1nwsA1 ASP 357 HB2 0.21 0.05 0.08 -0.04 2.71 3.01 1nwsA1 ASP 357 HB3 0.29 0.20 0.04 -0.04 2.70 3.20 1nwsA1 ASP 358 H 0.25 0.11 0.12 -0.55 8.40 8.33 1nwsA1 ASP 358 HA -0.06 0.08 0.57 -0.75 4.63 4.46 1nwsA1 ASP 358 HB2 0.17 0.04 0.14 -0.04 2.71 3.02 1nwsA1 ASP 358 HB3 0.09 0.12 0.28 -0.04 2.70 3.15 1nwsA1 PHE 359 H -0.23 0.52 0.23 -0.55 8.34 8.31 1nwsA1 PHE 359 HA -1.35 -0.03 0.54 -0.75 4.62 3.03 1nwsA1 PHE 359 HB2 -0.59 0.10 0.11 -0.04 3.15 2.74 1nwsA1 PHE 359 HB3 -0.43 0.11 0.10 -0.04 3.06 2.80 1nwsA1 PHE 359 HD2 -0.10 0.07 -0.05 -0.04 7.28 7.16 1nwsA1 PHE 359 HE2 -0.09 0.06 0.05 -0.04 7.38 7.36 1nwsA1 PHE 359 HZ -0.09 0.42 -0.27 -0.04 7.32 7.34 1nwsA1 GLN 360 H -0.75 -0.10 -0.11 -0.55 8.47 6.96 1nwsA1 GLN 360 HA -0.22 0.28 0.68 -0.75 4.36 4.35 1nwsA1 GLN 360 HB2 -0.29 -0.29 0.10 -0.04 2.15 1.63 1nwsA1 GLN 360 HB3 -0.23 0.08 0.07 -0.04 2.02 1.90 1nwsA1 GLN 360 HG2 -1.58 -0.04 0.02 -0.04 2.40 0.76 1nwsA1 GLN 360 HG3 -0.50 -0.02 0.05 -0.04 2.39 1.87 1nwsA1 GLN 360 HE21 0.04 -0.00 0.06 -0.04 6.97 7.02 1nwsA1 GLN 360 HE22 -0.13 0.02 0.19 -0.04 7.69 7.73 1nwsA1 GLY 361 H -0.20 -0.14 -0.21 -0.55 8.43 7.33 1nwsA1 GLY 361 HA2 -0.04 0.17 0.20 -0.51 4.01 3.83 1nwsA1 GLY 361 HA3 -0.05 0.33 0.06 -0.51 4.01 3.84 1nwsA1 SER 362 H -0.10 -0.10 -0.38 -0.55 8.46 7.34 1nwsA1 SER 362 HA -0.11 0.23 0.64 -0.75 4.49 4.50 1nwsA1 SER 362 HB2 -0.30 0.04 -0.02 -0.04 3.95 3.63 1nwsA1 SER 362 HB3 -0.17 0.13 -0.06 -0.04 3.93 3.79 1nwsA1 PHE 363 H 0.20 -0.08 -0.01 -0.55 8.34 7.89 1nwsA1 PHE 363 HA -0.07 0.24 0.57 -0.75 4.62 4.60 1nwsA1 PHE 363 HB2 -0.08 -0.16 0.14 -0.04 3.15 3.01 1nwsA1 PHE 363 HB3 -0.04 0.16 0.02 -0.04 3.06 3.16 1nwsA1 PHE 363 HD2 -0.19 -0.06 0.02 -0.04 7.28 7.01 1nwsA1 PHE 363 HE2 -0.31 0.05 -0.06 -0.04 7.38 7.02 1nwsA1 PHE 363 HZ -0.85 -0.00 -0.09 -0.04 7.32 6.34 1nwsA1 CYS 364 H 0.10 0.03 -0.09 -0.55 8.50 7.99 1nwsA1 CYS 364 HA 0.02 0.19 0.60 -0.75 4.58 4.64 1nwsA1 CYS 364 HB2 0.10 0.12 0.04 -0.04 2.97 3.18 1nwsA1 CYS 364 HB3 0.08 0.02 0.14 -0.04 2.97 3.17 1nwsA1 GLY 365 H 0.00 0.09 -0.78 -0.55 8.43 7.19 1nwsA1 GLY 365 HA2 -0.02 0.09 0.25 -0.51 4.01 3.82 1nwsA1 GLY 365 HA3 0.00 0.11 0.44 -0.51 4.01 4.05 1nwsA1 GLN 366 H 0.00 0.17 0.13 -0.55 8.47 8.22 1nwsA1 GLN 366 HA 0.01 0.05 0.37 -0.75 4.36 4.03 1nwsA1 GLN 366 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 1nwsA1 GLN 366 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 1nwsA1 GLN 366 HG2 0.04 0.26 -0.71 -0.04 2.40 1.94 1nwsA1 GLN 366 HG3 0.04 -0.04 -0.10 -0.04 2.39 2.26 1nwsA1 GLN 366 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 1nwsA1 GLN 366 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1nwsA1 ASP 367 H -0.00 -0.02 -1.30 -0.55 8.40 6.53 1nwsA1 ASP 367 HA -0.02 0.26 0.24 -0.75 4.63 4.36 1nwsA1 ASP 367 HB2 0.00 0.18 -0.15 -0.04 2.71 2.70 1nwsA1 ASP 367 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 1nwsA1 LEU 368 H 0.03 -0.07 -1.23 -0.55 8.37 6.55 1nwsA1 LEU 368 HA 0.05 0.03 0.41 -0.75 4.35 4.09 1nwsA1 LEU 368 HB2 0.04 0.06 0.05 -0.04 1.64 1.75 1nwsA1 LEU 368 HB3 0.06 -0.07 0.01 -0.04 1.64 1.60 1nwsA1 LEU 368 HG 0.09 -0.06 -0.36 -0.04 1.64 1.27 1nwsA1 LEU 368 HD13 0.08 -0.04 0.02 -0.04 0.93 0.95 1nwsA1 LEU 368 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1nwsA1 ARG 369 H 0.08 0.14 0.15 -0.55 8.46 8.28 1nwsA1 ARG 369 HA -0.04 0.09 0.65 -0.75 4.34 4.28 1nwsA1 ARG 369 HB2 0.19 -0.03 0.07 -0.04 1.90 2.09 1nwsA1 ARG 369 HB3 0.15 -0.01 -0.04 -0.04 1.80 1.86 1nwsA1 ARG 369 HG2 -0.05 -0.00 -0.46 -0.04 1.67 1.12 1nwsA1 ARG 369 HG3 0.04 0.08 -0.07 -0.04 1.67 1.68 1nwsA1 ARG 369 HD2 0.14 -0.07 -0.01 -0.04 3.22 3.25 1nwsA1 ARG 369 HD3 0.19 0.05 0.02 -0.04 3.22 3.43 1nwsA1 PHE 370 H -0.31 0.50 0.16 -0.55 8.34 8.14 1nwsA1 PHE 370 HA 0.11 -0.14 0.17 -0.75 4.62 4.01 1nwsA1 PHE 370 HB2 0.07 0.22 -0.07 -0.04 3.15 3.33 1nwsA1 PHE 370 HB3 0.07 -0.17 0.14 -0.04 3.06 3.06 1nwsA1 PHE 370 HD2 0.09 -0.05 -0.11 -0.04 7.28 7.18 1nwsA1 PHE 370 HE2 0.08 0.11 0.06 -0.04 7.38 7.59 1nwsA1 PHE 370 HZ 0.06 0.16 0.05 -0.04 7.32 7.54 1nwsA1 PRO 371 HA 0.10 0.18 0.26 -0.51 4.44 4.47 1nwsA1 PRO 371 HB2 0.14 -0.01 -0.04 -0.04 2.28 2.33 1nwsA1 PRO 371 HB3 0.13 0.18 -0.01 -0.04 2.02 2.28 1nwsA1 PRO 371 HG2 0.22 -0.21 0.11 -0.04 2.03 2.11 1nwsA1 PRO 371 HG3 0.25 0.08 0.07 -0.04 2.03 2.39 1nwsA1 PRO 371 HD2 0.09 -0.07 0.18 -0.04 3.68 3.84 1nwsA1 PRO 371 HD3 0.08 0.44 -0.08 -0.04 3.65 4.05 1nwsA1 LEU 372 H 0.00 0.02 -0.14 -0.55 8.37 7.71 1nwsA1 LEU 372 HA -0.08 0.08 0.37 -0.75 4.35 3.97 1nwsA1 LEU 372 HB2 -0.05 -0.09 0.04 -0.04 1.64 1.49 1nwsA1 LEU 372 HB3 -0.10 0.11 -0.13 -0.04 1.64 1.48 1nwsA1 LEU 372 HG -0.84 -0.10 0.05 -0.04 1.64 0.70 1nwsA1 LEU 372 HD13 -0.35 0.05 0.02 -0.04 0.93 0.61 1nwsA1 LEU 372 HD23 -0.52 0.03 -0.14 -0.04 0.89 0.22 1nwsA1 THR 373 H 0.12 -0.01 -0.20 -0.55 8.28 7.65 1nwsA1 THR 373 HA 0.06 0.08 0.30 -0.75 4.39 4.07 1nwsA1 THR 373 HB 0.15 0.10 0.04 -0.04 4.32 4.56 1nwsA1 THR 373 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 1nwsA1 ASN 374 H 0.13 0.78 -0.07 -0.55 8.53 8.82 1nwsA1 ASN 374 HA 0.06 0.10 0.40 -0.75 4.76 4.56 1nwsA1 ASN 374 HB2 0.11 0.11 0.05 -0.04 2.88 3.11 1nwsA1 ASN 374 HB3 0.07 -0.03 -0.07 -0.04 2.79 2.72 1nwsA1 ASN 374 HD21 0.19 -0.11 -0.03 -0.04 7.03 7.03 1nwsA1 ASN 374 HD22 0.21 0.34 0.05 -0.04 7.74 8.30 1nwsA1 ALA 375 H 0.05 0.37 -0.38 -0.55 8.40 7.89 1nwsA1 ALA 375 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1nwsA1 ALA 375 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1nwsA1 ILE 376 H 0.03 0.45 -0.19 -0.55 8.25 7.98 1nwsA1 ILE 376 HA 0.01 -0.00 0.30 -0.75 4.18 3.74 1nwsA1 ILE 376 HB 0.03 0.12 0.11 -0.04 1.89 2.10 1nwsA1 ILE 376 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 1nwsA1 ILE 376 HG13 0.02 0.16 -0.02 -0.04 1.21 1.32 1nwsA1 ILE 376 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 1nwsA1 ILE 376 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 1nwsA1 LYS 377 H 0.03 0.52 -0.13 -0.55 8.42 8.28 1nwsA1 LYS 377 HA 0.03 0.06 0.39 -0.75 4.32 4.05 1nwsA1 LYS 377 HB2 0.03 0.03 0.12 -0.04 1.87 2.00 1nwsA1 LYS 377 HB3 0.04 0.01 0.18 -0.04 1.79 1.97 1nwsA1 LYS 377 HG2 0.04 -0.05 -0.19 -0.04 1.46 1.22 1nwsA1 LYS 377 HG3 0.04 0.07 0.06 -0.04 1.46 1.58 1nwsA1 LYS 377 HD2 0.03 0.14 0.11 -0.04 1.69 1.92 1nwsA1 LYS 377 HD3 0.04 -0.12 -0.01 -0.04 1.68 1.55 1nwsA1 LYS 377 HE2 0.04 -0.07 -0.05 -0.04 2.99 2.86 1nwsA1 LYS 377 HE3 0.05 0.15 0.01 -0.04 2.99 3.15 1nwsA1 ASP 378 H 0.03 0.58 -0.17 -0.55 8.40 8.30 1nwsA1 ASP 378 HA 0.03 0.04 0.40 -0.75 4.63 4.35 1nwsA1 ASP 378 HB2 0.03 0.07 0.18 -0.04 2.71 2.95 1nwsA1 ASP 378 HB3 0.03 -0.08 -0.00 -0.04 2.70 2.60 1nwsA1 ALA 379 H 0.02 0.55 -0.06 -0.55 8.40 8.37 1nwsA1 ALA 379 HA 0.02 -0.06 0.37 -0.75 4.34 3.92 1nwsA1 ALA 379 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1nwsA1 LEU 380 H 0.02 0.44 -0.30 -0.55 8.37 7.97 1nwsA1 LEU 380 HA -0.02 -0.00 0.37 -0.75 4.35 3.94 1nwsA1 LEU 380 HB2 0.05 0.13 0.13 -0.04 1.64 1.91 1nwsA1 LEU 380 HB3 0.13 0.05 -0.00 -0.04 1.64 1.77 1nwsA1 LEU 380 HG -0.03 0.09 0.04 -0.04 1.64 1.69 1nwsA1 LEU 380 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.78 1nwsA1 LEU 380 HD23 -0.31 -0.02 -0.02 -0.04 0.89 0.50 1nwsA1 ALA 381 H 0.06 0.31 -0.20 -0.55 8.40 8.03 1nwsA1 ALA 381 HA 0.09 0.12 0.63 -0.75 4.34 4.43 1nwsA1 ALA 381 HB3 0.04 -0.03 0.09 -0.04 1.41 1.48 1nwsA1 ALA 382 H 0.05 0.30 -0.19 -0.55 8.40 8.01 1nwsA1 ALA 382 HA 0.03 -0.09 0.33 -0.75 4.34 3.86 1nwsA1 ALA 382 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1nwsA1 THR 383 H 0.03 0.00 0.06 -0.55 8.28 7.82 1nwsA1 THR 383 HA 0.02 -0.05 0.20 -0.75 4.39 3.81 1nwsA1 THR 383 HB 0.05 0.34 0.05 -0.04 4.32 4.71 1nwsA1 THR 383 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22