============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TYR 11 0.840 15.675 19.148 16.568 -99.200 -91.000 TRP 22 1.040 14.517 31.111 29.542 -99.200 -91.000 TRP6 22 1.020 14.684 33.471 29.565 -99.200 -91.000 HIS 28 0.900 36.220 23.722 30.388 -99.200 -91.000 PHE 31 1.000 45.207 24.365 22.600 -99.200 -91.000 PHE 33 1.000 51.279 21.766 29.431 -99.200 -91.000 TYR 43 0.840 42.924 7.445 21.421 -99.200 -91.000 PHE 57 1.000 37.803 11.617 40.094 -99.200 -91.000 TRP 59 1.040 32.986 11.411 34.805 -99.200 -91.000 TRP6 59 1.020 32.021 13.196 33.608 -99.200 -91.000 PHE 86 1.000 40.083 15.415 28.686 -99.200 -91.000 HIS 97 0.900 26.941 32.054 43.127 -99.200 -91.000 HIS 106 0.900 36.639 18.564 32.942 -99.200 -91.000 TYR 108 0.840 40.142 16.676 42.877 -99.200 -91.000 PHE 121 1.000 44.467 18.503 30.319 -99.200 -91.000 PHE 126 1.000 46.919 28.880 16.533 -99.200 -91.000 TRP 130 1.040 54.091 21.852 20.714 -99.200 -91.000 TRP6 130 1.020 56.352 21.217 20.416 -99.200 -91.000 TYR 143 0.840 36.552 15.481 15.680 -99.200 -91.000 TYR 149 0.840 33.858 20.279 2.659 -99.200 -91.000 PHE 173 1.000 15.432 29.332 21.377 -99.200 -91.000 PHE 183 1.000 20.960 33.616 15.489 -99.200 -91.000 PHE 197 1.000 35.469 36.243 28.196 -99.200 -91.000 PHE 202 1.000 52.493 34.498 22.994 -99.200 -91.000 PHE 210 1.000 45.565 38.228 12.949 -99.200 -91.000 HIS 216 0.900 42.994 36.274 10.547 -99.200 -91.000 TRP 218 1.040 36.308 29.686 14.757 -99.200 -91.000 TRP6 218 1.020 35.079 27.865 13.909 -99.200 -91.000 PHE 231 1.000 20.680 34.290 7.873 -99.200 -91.000 PHE 233 1.000 21.902 41.862 13.475 -99.200 -91.000 PHE 237 1.000 16.771 34.874 12.368 -99.200 -91.000 PHE 239 1.000 12.340 29.282 16.479 -99.200 -91.000 TYR 242 0.840 20.314 28.895 12.250 -99.200 -91.000 TYR 245 0.840 23.383 29.861 7.810 -99.200 -91.000 TYR 252 0.840 31.654 19.595 8.027 -99.200 -91.000 PHE 253 1.000 29.728 14.550 10.247 -99.200 -91.000 TYR 255 0.840 26.718 6.908 14.067 -99.200 -91.000 TYR 260 0.840 29.696 10.558 12.866 -99.200 -91.000 PHE 268 1.000 19.022 17.214 7.011 -99.200 -91.000 PHE 271 1.000 19.856 12.160 5.469 -99.200 -91.000 TYR 286 0.840 12.037 15.527 14.281 -99.200 -91.000 TRP 289 1.040 16.902 19.964 11.612 -99.200 -91.000 TRP6 289 1.020 17.797 21.117 9.749 -99.200 -91.000 HIS 292 0.900 23.342 20.177 7.634 -99.200 -91.000 PHE 297 1.000 31.544 23.933 12.818 -99.200 -91.000 TYR 305 0.840 21.996 23.896 22.824 -99.200 -91.000 TRP 316 1.040 40.472 29.307 38.534 -99.200 -91.000 TRP6 316 1.020 38.678 30.134 39.821 -99.200 -91.000 PHE 325 1.000 30.107 39.975 27.752 -99.200 -91.000 TRP 326 1.040 28.060 35.751 25.804 -99.200 -91.000 TRP6 326 1.020 27.422 37.503 24.346 -99.200 -91.000 TYR 331 0.840 19.292 32.780 30.378 -99.200 -91.000 TRP 346 1.040 26.327 49.468 16.959 -99.200 -91.000 TRP6 346 1.020 27.485 47.886 18.265 -99.200 -91.000 PHE 367 1.000 31.094 50.847 16.620 -99.200 -91.000 HIS 374 0.900 36.291 55.115 24.560 -99.200 -91.000 TYR 392 0.840 19.369 32.822 40.846 -99.200 -91.000 PHE 397 1.000 30.756 33.098 39.495 -99.200 -91.000 TYR 419 0.840 57.354 36.301 22.692 -99.200 -91.000 TRP 423 1.040 56.624 34.830 30.150 -99.200 -91.000 TRP6 423 1.020 54.661 34.381 28.922 -99.200 -91.000 PHE 431 1.000 53.021 25.235 26.456 -99.200 -91.000 TYR 436 0.840 42.577 25.230 32.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwdA1 GLU 79 HA -0.03 -0.02 0.22 -0.75 4.29 3.70 2gwdA1 GLU 79 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2gwdA1 GLU 79 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 2gwdA1 GLU 79 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.19 2gwdA1 GLU 79 HG3 -0.03 0.11 -0.13 -0.04 2.34 2.25 2gwdA1 PRO 80 HA -0.11 0.04 0.36 -0.51 4.44 4.22 2gwdA1 PRO 80 HB2 -0.10 0.17 0.05 -0.04 2.28 2.36 2gwdA1 PRO 80 HB3 -0.08 0.02 0.12 -0.04 2.02 2.04 2gwdA1 PRO 80 HG2 -0.06 -0.03 0.02 -0.04 2.03 1.93 2gwdA1 PRO 80 HG3 -0.05 0.04 0.07 -0.04 2.03 2.04 2gwdA1 PRO 80 HD2 -0.04 0.02 0.15 -0.04 3.68 3.76 2gwdA1 PRO 80 HD3 -0.04 0.13 0.15 -0.04 3.65 3.85 2gwdA1 LEU 81 H -0.19 0.15 0.19 -0.55 8.37 7.98 2gwdA1 LEU 81 HA -0.17 0.01 0.53 -0.75 4.35 3.97 2gwdA1 LEU 81 HB2 -0.26 0.06 0.08 -0.04 1.64 1.48 2gwdA1 LEU 81 HB3 -0.28 -0.06 -0.04 -0.04 1.64 1.22 2gwdA1 LEU 81 HG -0.37 0.19 0.07 -0.04 1.64 1.49 2gwdA1 LEU 81 HD13 -0.55 -0.06 -0.31 -0.04 0.93 -0.04 2gwdA1 LEU 81 HD23 -0.57 -0.01 -0.02 -0.04 0.89 0.25 2gwdA1 THR 82 H -0.12 0.04 0.22 -0.55 8.28 7.87 2gwdA1 THR 82 HA -0.11 0.34 0.85 -0.75 4.39 4.72 2gwdA1 THR 82 HB -0.06 -0.07 0.16 -0.04 4.32 4.30 2gwdA1 THR 82 HG23 -0.06 0.10 -0.11 -0.04 1.22 1.11 2gwdA1 ARG 83 H -0.09 0.27 0.13 -0.55 8.46 8.22 2gwdA1 ARG 83 HA -0.19 0.11 0.43 -0.75 4.34 3.93 2gwdA1 ARG 83 HB2 -0.07 0.10 0.11 -0.04 1.90 1.99 2gwdA1 ARG 83 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 2gwdA1 ARG 83 HG2 -0.03 -0.04 -0.25 -0.04 1.67 1.30 2gwdA1 ARG 83 HG3 -0.06 0.02 -0.01 -0.04 1.67 1.58 2gwdA1 ARG 83 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.18 2gwdA1 ARG 83 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 2gwdA1 GLU 84 H -0.05 0.13 -0.20 -0.55 8.60 7.92 2gwdA1 GLU 84 HA -0.02 0.08 0.44 -0.75 4.29 4.03 2gwdA1 GLU 84 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 2gwdA1 GLU 84 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 2gwdA1 GLU 84 HG2 -0.00 0.03 -0.25 -0.04 2.34 2.08 2gwdA1 GLU 84 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2gwdA1 ASP 85 H -0.05 0.11 -0.23 -0.55 8.40 7.68 2gwdA1 ASP 85 HA 0.06 0.07 0.49 -0.75 4.63 4.51 2gwdA1 ASP 85 HB2 -0.09 0.14 0.17 -0.04 2.71 2.88 2gwdA1 ASP 85 HB3 0.14 0.03 0.01 -0.04 2.70 2.84 2gwdA1 LEU 86 H -0.19 0.38 -0.22 -0.55 8.37 7.79 2gwdA1 LEU 86 HA -0.31 0.04 0.37 -0.75 4.35 3.69 2gwdA1 LEU 86 HB2 -0.45 0.12 0.09 -0.04 1.64 1.36 2gwdA1 LEU 86 HB3 -1.48 0.02 0.00 -0.04 1.64 0.13 2gwdA1 LEU 86 HG -0.50 0.15 -0.10 -0.04 1.64 1.15 2gwdA1 LEU 86 HD13 -1.17 0.01 -0.10 -0.04 0.93 -0.37 2gwdA1 LEU 86 HD23 -1.03 -0.02 -0.12 -0.04 0.89 -0.32 2gwdA1 ILE 87 H -0.02 0.40 -0.20 -0.55 8.25 7.89 2gwdA1 ILE 87 HA 0.15 0.06 0.47 -0.75 4.18 4.10 2gwdA1 ILE 87 HB 0.02 0.21 0.17 -0.04 1.89 2.25 2gwdA1 ILE 87 HG12 0.11 -0.07 -0.06 -0.04 1.49 1.43 2gwdA1 ILE 87 HG13 0.03 0.16 0.06 -0.04 1.21 1.42 2gwdA1 ILE 87 HG23 0.06 -0.04 -0.17 -0.04 0.93 0.74 2gwdA1 ILE 87 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.78 2gwdA1 ALA 88 H 0.03 0.54 -0.06 -0.55 8.40 8.36 2gwdA1 ALA 88 HA -0.08 -0.02 0.45 -0.75 4.34 3.93 2gwdA1 ALA 88 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 2gwdA1 TYR 89 H 0.20 0.39 -0.39 -0.55 8.29 7.94 2gwdA1 TYR 89 HA -0.11 0.03 0.39 -0.75 4.56 4.12 2gwdA1 TYR 89 HB2 0.18 -0.00 0.08 -0.04 3.06 3.27 2gwdA1 TYR 89 HB3 0.37 0.19 0.10 -0.04 2.98 3.60 2gwdA1 TYR 89 HD2 -0.08 0.03 -0.13 -0.04 7.15 6.93 2gwdA1 TYR 89 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 2gwdA1 LEU 90 H 0.20 0.34 -0.20 -0.55 8.37 8.17 2gwdA1 LEU 90 HA -0.05 0.07 0.29 -0.75 4.35 3.91 2gwdA1 LEU 90 HB2 -0.10 0.01 0.14 -0.04 1.64 1.64 2gwdA1 LEU 90 HB3 0.08 0.03 -0.01 -0.04 1.64 1.70 2gwdA1 LEU 90 HG 0.45 0.16 0.08 -0.04 1.64 2.29 2gwdA1 LEU 90 HD13 0.42 -0.02 -0.03 -0.04 0.93 1.26 2gwdA1 LEU 90 HD23 0.16 0.02 -0.17 -0.04 0.89 0.86 2gwdA1 ALA 91 H -0.47 0.47 -0.14 -0.55 8.40 7.72 2gwdA1 ALA 91 HA -1.00 -0.04 0.30 -0.75 4.34 2.83 2gwdA1 ALA 91 HB3 -0.38 -0.02 0.09 -0.04 1.41 1.06 2gwdA1 SER 92 H -0.21 0.43 -0.42 -0.55 8.46 7.71 2gwdA1 SER 92 HA -0.09 0.00 0.47 -0.75 4.49 4.12 2gwdA1 SER 92 HB2 -0.14 -0.08 0.12 -0.04 3.95 3.81 2gwdA1 SER 92 HB3 -0.16 0.04 0.12 -0.04 3.93 3.89 2gwdA1 GLY 93 H -0.10 0.47 -0.33 -0.55 8.43 7.94 2gwdA1 GLY 93 HA2 -0.13 0.00 0.65 -0.51 4.01 4.02 2gwdA1 GLY 93 HA3 -0.10 0.16 0.45 -0.51 4.01 4.01 2gwdA1 CYS 94 H 0.08 0.33 -0.34 -0.55 8.50 8.02 2gwdA1 CYS 94 HA 0.19 0.09 0.26 -0.75 4.58 4.37 2gwdA1 CYS 94 HB2 0.11 0.07 0.12 -0.04 2.97 3.23 2gwdA1 CYS 94 HB3 0.18 0.09 -0.20 -0.04 2.97 3.00 2gwdA1 LYS 95 H 0.14 0.61 0.47 -0.55 8.42 9.09 2gwdA1 LYS 95 HA 0.06 0.09 0.86 -0.75 4.32 4.58 2gwdA1 LYS 95 HB2 0.19 -0.03 -0.02 -0.04 1.87 1.96 2gwdA1 LYS 95 HB3 0.16 -0.02 -0.18 -0.04 1.79 1.71 2gwdA1 LYS 95 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 2gwdA1 LYS 95 HG3 -0.03 0.26 -0.37 -0.04 1.46 1.27 2gwdA1 LYS 95 HD2 -0.00 -0.10 -0.05 -0.04 1.69 1.50 2gwdA1 LYS 95 HD3 0.04 0.09 -0.07 -0.04 1.68 1.70 2gwdA1 LYS 95 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.82 2gwdA1 LYS 95 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2gwdA1 SER 96 H 0.02 0.14 0.13 -0.55 8.46 8.21 2gwdA1 SER 96 HA -0.05 0.06 0.47 -0.75 4.49 4.21 2gwdA1 SER 96 HB2 -0.12 -0.01 0.13 -0.04 3.95 3.91 2gwdA1 SER 96 HB3 -0.05 0.09 0.15 -0.04 3.93 4.09 2gwdA1 LYS 97 H -0.46 0.12 0.19 -0.55 8.42 7.72 2gwdA1 LYS 97 HA -3.07 0.13 0.26 -0.75 4.32 0.89 2gwdA1 LYS 97 HB2 -0.94 -0.03 0.17 -0.04 1.87 1.04 2gwdA1 LYS 97 HB3 -0.61 -0.03 0.11 -0.04 1.79 1.23 2gwdA1 LYS 97 HG2 -0.79 0.06 -0.07 -0.04 1.46 0.62 2gwdA1 LYS 97 HG3 -2.36 0.04 0.10 -0.04 1.46 -0.80 2gwdA1 LYS 97 HD2 -0.46 -0.06 0.04 -0.04 1.69 1.17 2gwdA1 LYS 97 HD3 -0.36 -0.03 0.03 -0.04 1.68 1.28 2gwdA1 LYS 97 HE2 -0.20 0.02 0.05 -0.04 2.99 2.82 2gwdA1 LYS 97 HE3 -0.12 0.19 0.10 -0.04 2.99 3.12 2gwdA1 GLU 98 H -0.34 -0.01 -0.22 -0.55 8.60 7.49 2gwdA1 GLU 98 HA -0.19 0.14 0.49 -0.75 4.29 3.98 2gwdA1 GLU 98 HB2 -0.09 0.05 0.11 -0.04 2.09 2.11 2gwdA1 GLU 98 HB3 -0.15 -0.06 0.09 -0.04 1.99 1.83 2gwdA1 GLU 98 HG2 -0.09 0.11 -0.27 -0.04 2.34 2.05 2gwdA1 GLU 98 HG3 -0.07 0.01 -0.04 -0.04 2.34 2.21 2gwdA1 LYS 99 H -0.19 0.40 -0.35 -0.55 8.42 7.73 2gwdA1 LYS 99 HA -0.01 0.14 0.64 -0.75 4.32 4.34 2gwdA1 LYS 99 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 2gwdA1 LYS 99 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2gwdA1 LYS 99 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.40 2gwdA1 LYS 99 HG3 -0.05 -0.13 -0.08 -0.04 1.46 1.16 2gwdA1 LYS 99 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.63 2gwdA1 LYS 99 HD3 -0.01 0.05 0.02 -0.04 1.68 1.71 2gwdA1 LYS 99 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 2gwdA1 LYS 99 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2gwdA1 TRP 100 H -0.08 0.29 -0.37 -0.55 7.97 7.26 2gwdA1 TRP 100 HA -0.09 -0.03 0.37 -0.75 4.62 4.12 2gwdA1 TRP 100 HB2 -0.36 0.11 0.11 -0.04 3.23 3.06 2gwdA1 TRP 100 HB3 -0.48 -0.03 0.01 -0.04 3.23 2.70 2gwdA1 TRP 100 HD1 -0.13 0.00 -0.37 -0.04 7.22 6.69 2gwdA1 TRP 100 HE1 -0.07 0.26 -0.35 -0.04 10.20 9.99 2gwdA1 TRP 100 HE3 -1.22 0.04 0.06 -0.04 7.59 6.42 2gwdA1 TRP 100 HZ2 -0.03 -0.17 -0.00 -0.04 7.44 7.20 2gwdA1 TRP 100 HZ3 -0.17 0.06 0.06 -0.04 7.13 7.04 2gwdA1 TRP 100 HH2 -0.03 -0.07 0.00 -0.04 7.19 7.05 2gwdA1 ARG 101 H 0.17 0.09 0.21 -0.55 8.46 8.38 2gwdA1 ARG 101 HA 0.16 0.27 0.70 -0.75 4.34 4.71 2gwdA1 ARG 101 HB2 0.02 -0.04 -0.08 -0.04 1.90 1.75 2gwdA1 ARG 101 HB3 0.02 -0.18 -0.23 -0.04 1.80 1.37 2gwdA1 ARG 101 HG2 0.06 0.19 -0.57 -0.04 1.67 1.31 2gwdA1 ARG 101 HG3 0.01 -0.03 -0.21 -0.04 1.67 1.41 2gwdA1 ARG 101 HD2 0.02 -0.13 -0.56 -0.04 3.22 2.50 2gwdA1 ARG 101 HD3 0.06 0.19 -0.22 -0.04 3.22 3.21 2gwdA1 ILE 102 H 0.03 0.53 0.27 -0.55 8.25 8.53 2gwdA1 ILE 102 HA -0.06 0.24 0.94 -0.75 4.18 4.55 2gwdA1 ILE 102 HB -0.03 -0.09 0.04 -0.04 1.89 1.78 2gwdA1 ILE 102 HG12 -0.02 0.02 -0.19 -0.04 1.49 1.26 2gwdA1 ILE 102 HG13 0.15 0.05 -0.31 -0.04 1.21 1.06 2gwdA1 ILE 102 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2gwdA1 ILE 102 HD13 0.05 -0.04 -0.30 -0.04 0.88 0.55 2gwdA1 GLY 103 H -0.14 0.70 0.30 -0.55 8.43 8.74 2gwdA1 GLY 103 HA2 -0.09 0.32 0.82 -0.51 4.01 4.55 2gwdA1 GLY 103 HA3 -0.18 0.03 0.27 -0.51 4.01 3.61 2gwdA1 THR 104 H -0.05 0.22 0.12 -0.55 8.28 8.03 2gwdA1 THR 104 HA -0.04 0.30 1.10 -0.75 4.39 4.99 2gwdA1 THR 104 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 2gwdA1 THR 104 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 2gwdA1 GLU 105 H -0.01 0.62 0.28 -0.55 8.60 8.94 2gwdA1 GLU 105 HA -0.02 0.33 1.15 -0.75 4.29 5.00 2gwdA1 GLU 105 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.94 2gwdA1 GLU 105 HB3 -0.04 0.07 -0.00 -0.04 1.99 1.97 2gwdA1 GLU 105 HG2 -0.04 -0.08 -0.07 -0.04 2.34 2.11 2gwdA1 GLU 105 HG3 -0.05 -0.04 -0.28 -0.04 2.34 1.93 2gwdA1 HIS 106 H -0.14 0.55 0.38 -0.55 8.41 8.66 2gwdA1 HIS 106 HA 0.00 0.28 0.83 -0.75 4.63 4.99 2gwdA1 HIS 106 HB2 0.05 0.06 0.20 -0.04 3.26 3.54 2gwdA1 HIS 106 HB3 0.02 -0.02 -0.08 -0.04 3.20 3.08 2gwdA1 HIS 106 HD2 0.00 0.09 -0.27 -0.04 6.97 6.75 2gwdA1 HIS 106 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 2gwdA1 GLU 107 H 0.09 0.53 0.32 -0.55 8.60 9.00 2gwdA1 GLU 107 HA -0.10 0.19 0.67 -0.75 4.29 4.29 2gwdA1 GLU 107 HB2 -0.03 -0.13 0.13 -0.04 2.09 2.02 2gwdA1 GLU 107 HB3 -0.08 0.01 -0.07 -0.04 1.99 1.82 2gwdA1 GLU 107 HG2 -0.05 0.02 -0.21 -0.04 2.34 2.06 2gwdA1 GLU 107 HG3 -0.04 -0.06 -0.41 -0.04 2.34 1.79 2gwdA1 LYS 108 H 0.07 0.20 0.18 -0.55 8.42 8.32 2gwdA1 LYS 108 HA 0.17 0.22 0.91 -0.75 4.32 4.88 2gwdA1 LYS 108 HB2 0.36 -0.03 -0.00 -0.04 1.87 2.17 2gwdA1 LYS 108 HB3 0.54 0.01 -0.10 -0.04 1.79 2.20 2gwdA1 LYS 108 HG2 0.21 0.06 -0.28 -0.04 1.46 1.41 2gwdA1 LYS 108 HG3 0.11 0.01 -0.34 -0.04 1.46 1.21 2gwdA1 LYS 108 HD2 -0.40 -0.04 -0.12 -0.04 1.69 1.08 2gwdA1 LYS 108 HD3 -0.34 -0.05 -0.12 -0.04 1.68 1.12 2gwdA1 LYS 108 HE2 -0.18 -0.00 -0.06 -0.04 2.99 2.70 2gwdA1 LYS 108 HE3 -0.24 -0.06 -0.11 -0.04 2.99 2.54 2gwdA1 PHE 109 H 0.25 0.46 0.26 -0.55 8.34 8.75 2gwdA1 PHE 109 HA 0.21 0.12 0.76 -0.75 4.62 4.95 2gwdA1 PHE 109 HB2 0.20 -0.06 0.16 -0.04 3.15 3.42 2gwdA1 PHE 109 HB3 0.19 0.09 -0.03 -0.04 3.06 3.28 2gwdA1 PHE 109 HD2 0.09 0.03 -0.06 -0.04 7.28 7.30 2gwdA1 PHE 109 HE2 0.02 0.05 -0.38 -0.04 7.38 7.03 2gwdA1 PHE 109 HZ -0.03 0.13 -0.54 -0.04 7.32 6.84 2gwdA1 GLY 110 H 0.19 0.22 0.22 -0.55 8.43 8.52 2gwdA1 GLY 110 HA2 -0.90 0.27 0.92 -0.51 4.01 3.79 2gwdA1 GLY 110 HA3 -0.52 -0.01 0.36 -0.51 4.01 3.33 2gwdA1 PHE 111 H -0.56 0.73 0.34 -0.55 8.34 8.29 2gwdA1 PHE 111 HA -0.06 0.18 0.68 -0.75 4.62 4.67 2gwdA1 PHE 111 HB2 0.07 0.15 -0.26 -0.04 3.15 3.06 2gwdA1 PHE 111 HB3 0.20 0.01 -0.40 -0.04 3.06 2.82 2gwdA1 PHE 111 HD2 0.07 0.12 -0.44 -0.04 7.28 6.99 2gwdA1 PHE 111 HE2 0.12 0.02 -0.42 -0.04 7.38 7.06 2gwdA1 PHE 111 HZ 0.16 0.19 -0.09 -0.04 7.32 7.55 2gwdA1 GLU 112 H 0.05 0.68 0.05 -0.55 8.60 8.83 2gwdA1 GLU 112 HA -0.12 0.26 0.78 -0.75 4.29 4.45 2gwdA1 GLU 112 HB2 -0.00 -0.23 0.14 -0.04 2.09 1.96 2gwdA1 GLU 112 HB3 -0.04 -0.02 0.11 -0.04 1.99 2.00 2gwdA1 GLU 112 HG2 -0.08 0.04 -0.01 -0.04 2.34 2.25 2gwdA1 GLU 112 HG3 -0.07 0.20 -0.06 -0.04 2.34 2.38 2gwdA1 VAL 113 H -0.11 0.73 0.31 -0.55 8.24 8.62 2gwdA1 VAL 113 HA 0.19 0.08 0.19 -0.75 4.13 3.84 2gwdA1 VAL 113 HB -0.04 0.03 0.06 -0.04 2.12 2.13 2gwdA1 VAL 113 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 2gwdA1 VAL 113 HG23 -0.13 0.00 -0.21 -0.04 0.95 0.58 2gwdA1 ASN 114 H -0.00 0.06 -0.18 -0.55 8.53 7.86 2gwdA1 ASN 114 HA 0.01 0.15 0.41 -0.75 4.76 4.57 2gwdA1 ASN 114 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 2gwdA1 ASN 114 HB3 -0.01 0.03 0.00 -0.04 2.79 2.77 2gwdA1 ASN 114 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2gwdA1 ASN 114 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.70 2gwdA1 THR 115 H 0.01 0.00 -0.10 -0.55 8.28 7.65 2gwdA1 THR 115 HA 0.02 0.22 0.61 -0.75 4.39 4.48 2gwdA1 THR 115 HB 0.02 0.05 0.09 -0.04 4.32 4.44 2gwdA1 THR 115 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.13 2gwdA1 LEU 116 H 0.06 0.48 -0.16 -0.55 8.37 8.22 2gwdA1 LEU 116 HA 0.03 0.12 0.20 -0.75 4.35 3.94 2gwdA1 LEU 116 HB2 -0.10 0.19 0.17 -0.04 1.64 1.85 2gwdA1 LEU 116 HB3 -0.93 -0.09 0.08 -0.04 1.64 0.66 2gwdA1 LEU 116 HG -0.20 0.03 -0.50 -0.04 1.64 0.93 2gwdA1 LEU 116 HD13 -0.59 -0.02 -0.07 -0.04 0.93 0.21 2gwdA1 LEU 116 HD23 -0.44 0.02 -0.10 -0.04 0.89 0.33 2gwdA1 ARG 117 H 0.04 -0.11 -0.56 -0.55 8.46 7.28 2gwdA1 ARG 117 HA -0.67 0.11 0.30 -0.75 4.34 3.32 2gwdA1 ARG 117 HB2 -0.14 -0.16 0.02 -0.04 1.90 1.58 2gwdA1 ARG 117 HB3 -0.33 0.16 -0.05 -0.04 1.80 1.54 2gwdA1 ARG 117 HG2 -0.13 0.06 -0.04 -0.04 1.67 1.52 2gwdA1 ARG 117 HG3 -0.17 -0.05 0.00 -0.04 1.67 1.40 2gwdA1 ARG 117 HD2 -0.49 0.02 0.03 -0.04 3.22 2.73 2gwdA1 ARG 117 HD3 -1.34 0.06 0.04 -0.04 3.22 1.94 2gwdA1 PRO 118 HA 0.04 0.19 0.57 -0.51 4.44 4.73 2gwdA1 PRO 118 HB2 -0.08 0.14 0.09 -0.04 2.28 2.39 2gwdA1 PRO 118 HB3 -0.04 -0.01 0.16 -0.04 2.02 2.09 2gwdA1 PRO 118 HG2 -0.35 0.17 0.16 -0.04 2.03 1.97 2gwdA1 PRO 118 HG3 -0.47 -0.02 0.04 -0.04 2.03 1.54 2gwdA1 PRO 118 HD2 -0.84 0.04 0.20 -0.04 3.68 3.03 2gwdA1 PRO 118 HD3 -1.92 0.08 0.20 -0.04 3.65 1.98 2gwdA1 MET 119 H 0.01 0.58 0.14 -0.55 8.47 8.65 2gwdA1 MET 119 HA -0.08 -0.08 0.38 -0.75 4.52 3.99 2gwdA1 MET 119 HB2 -0.16 -0.04 -0.20 -0.04 2.15 1.71 2gwdA1 MET 119 HB3 -0.07 0.07 0.01 -0.04 2.03 2.00 2gwdA1 MET 119 HG2 -0.01 0.06 -0.23 -0.04 2.63 2.41 2gwdA1 MET 119 HG3 -0.09 -0.11 -0.09 -0.04 2.56 2.23 2gwdA1 MET 119 HE3 0.07 0.01 0.03 -0.04 2.10 2.16 2gwdA1 LYS 120 H -0.05 -0.00 0.17 -0.55 8.42 7.99 2gwdA1 LYS 120 HA 0.01 0.27 0.59 -0.75 4.32 4.43 2gwdA1 LYS 120 HB2 -0.04 -0.09 0.13 -0.04 1.87 1.83 2gwdA1 LYS 120 HB3 0.00 -0.14 0.13 -0.04 1.79 1.74 2gwdA1 LYS 120 HG2 -0.04 0.06 0.05 -0.04 1.46 1.49 2gwdA1 LYS 120 HG3 -0.08 0.19 0.02 -0.04 1.46 1.56 2gwdA1 LYS 120 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.60 2gwdA1 LYS 120 HD3 -0.03 -0.07 0.04 -0.04 1.68 1.58 2gwdA1 LYS 120 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 2gwdA1 LYS 120 HE3 -0.10 0.08 0.01 -0.04 2.99 2.94 2gwdA1 TYR 121 H 0.14 0.22 0.14 -0.55 8.29 8.24 2gwdA1 TYR 121 HA 0.04 0.15 0.32 -0.75 4.56 4.31 2gwdA1 TYR 121 HB2 0.03 0.13 0.09 -0.04 3.06 3.26 2gwdA1 TYR 121 HB3 0.01 -0.02 0.13 -0.04 2.98 3.06 2gwdA1 TYR 121 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 2gwdA1 TYR 121 HE2 0.03 0.11 0.02 -0.04 6.85 6.96 2gwdA1 ASP 122 H -0.00 0.10 -0.11 -0.55 8.40 7.84 2gwdA1 ASP 122 HA -0.26 0.10 0.40 -0.75 4.63 4.12 2gwdA1 ASP 122 HB2 -0.05 0.05 0.06 -0.04 2.71 2.73 2gwdA1 ASP 122 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 2gwdA1 GLN 123 H -0.09 0.08 -0.26 -0.55 8.47 7.66 2gwdA1 GLN 123 HA -0.09 0.07 0.47 -0.75 4.36 4.06 2gwdA1 GLN 123 HB2 -0.08 0.10 0.07 -0.04 2.15 2.20 2gwdA1 GLN 123 HB3 -0.09 0.05 -0.03 -0.04 2.02 1.91 2gwdA1 GLN 123 HG2 -0.07 0.09 0.02 -0.04 2.40 2.39 2gwdA1 GLN 123 HG3 -0.07 -0.11 0.02 -0.04 2.39 2.19 2gwdA1 GLN 123 HE21 -0.08 0.01 -0.01 -0.04 6.97 6.86 2gwdA1 GLN 123 HE22 -0.07 0.06 0.00 -0.04 7.69 7.64 2gwdA1 ILE 124 H -0.10 0.52 -0.12 -0.55 8.25 8.00 2gwdA1 ILE 124 HA -0.00 0.01 0.42 -0.75 4.18 3.85 2gwdA1 ILE 124 HB -0.03 0.05 0.13 -0.04 1.89 2.00 2gwdA1 ILE 124 HG12 0.17 -0.01 -0.03 -0.04 1.49 1.58 2gwdA1 ILE 124 HG13 0.03 -0.00 -0.11 -0.04 1.21 1.08 2gwdA1 ILE 124 HG23 0.23 -0.00 -0.16 -0.04 0.93 0.96 2gwdA1 ILE 124 HD13 0.18 0.00 -0.16 -0.04 0.88 0.86 2gwdA1 ALA 125 H -0.42 0.57 -0.17 -0.55 8.40 7.84 2gwdA1 ALA 125 HA -0.12 0.04 0.33 -0.75 4.34 3.84 2gwdA1 ALA 125 HB3 -0.41 0.02 0.11 -0.04 1.41 1.09 2gwdA1 GLU 126 H -0.13 0.43 -0.14 -0.55 8.60 8.21 2gwdA1 GLU 126 HA -0.05 -0.00 0.50 -0.75 4.29 3.99 2gwdA1 GLU 126 HB2 -0.07 0.01 0.13 -0.04 2.09 2.13 2gwdA1 GLU 126 HB3 -0.07 0.11 0.15 -0.04 1.99 2.14 2gwdA1 GLU 126 HG2 -0.05 0.00 -0.24 -0.04 2.34 2.01 2gwdA1 GLU 126 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.24 2gwdA1 LEU 127 H -0.06 0.62 -0.11 -0.55 8.37 8.27 2gwdA1 LEU 127 HA -0.05 -0.02 0.38 -0.75 4.35 3.90 2gwdA1 LEU 127 HB2 -0.09 0.02 0.07 -0.04 1.64 1.59 2gwdA1 LEU 127 HB3 -0.04 0.15 0.16 -0.04 1.64 1.87 2gwdA1 LEU 127 HG -0.16 -0.01 -0.21 -0.04 1.64 1.22 2gwdA1 LEU 127 HD13 -0.13 -0.02 0.02 -0.04 0.93 0.76 2gwdA1 LEU 127 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.26 2gwdA1 LEU 128 H 0.05 0.71 -0.10 -0.55 8.37 8.49 2gwdA1 LEU 128 HA 0.05 -0.01 0.30 -0.75 4.35 3.93 2gwdA1 LEU 128 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 2gwdA1 LEU 128 HB3 0.03 -0.05 -0.13 -0.04 1.64 1.45 2gwdA1 LEU 128 HG 0.27 0.11 -0.06 -0.04 1.64 1.91 2gwdA1 LEU 128 HD13 0.08 -0.02 -0.35 -0.04 0.93 0.60 2gwdA1 LEU 128 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 2gwdA1 ASN 129 H -0.00 0.69 -0.10 -0.55 8.53 8.58 2gwdA1 ASN 129 HA 0.02 -0.03 0.36 -0.75 4.76 4.36 2gwdA1 ASN 129 HB2 -0.01 0.13 0.19 -0.04 2.88 3.14 2gwdA1 ASN 129 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.66 2gwdA1 ASN 129 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.89 2gwdA1 ASN 129 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.55 2gwdA1 SER 130 H -0.01 0.65 -0.16 -0.55 8.46 8.39 2gwdA1 SER 130 HA -0.03 -0.00 0.54 -0.75 4.49 4.24 2gwdA1 SER 130 HB2 -0.02 0.15 0.16 -0.04 3.95 4.20 2gwdA1 SER 130 HB3 -0.04 -0.05 0.00 -0.04 3.93 3.81 2gwdA1 ILE 131 H 0.01 0.69 -0.01 -0.55 8.25 8.39 2gwdA1 ILE 131 HA 0.21 0.02 0.43 -0.75 4.18 4.09 2gwdA1 ILE 131 HB -0.06 0.13 0.05 -0.04 1.89 1.97 2gwdA1 ILE 131 HG12 0.09 -0.02 -0.15 -0.04 1.49 1.38 2gwdA1 ILE 131 HG13 0.02 0.08 0.02 -0.04 1.21 1.29 2gwdA1 ILE 131 HG23 -0.24 -0.03 -0.23 -0.04 0.93 0.39 2gwdA1 ILE 131 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.60 2gwdA1 ALA 132 H 0.05 0.48 -0.35 -0.55 8.40 8.03 2gwdA1 ALA 132 HA 0.33 -0.10 0.36 -0.75 4.34 4.17 2gwdA1 ALA 132 HB3 0.10 0.08 0.03 -0.04 1.41 1.58 2gwdA1 GLU 133 H 0.03 0.45 -0.12 -0.55 8.60 8.41 2gwdA1 GLU 133 HA 0.03 0.04 0.53 -0.75 4.29 4.13 2gwdA1 GLU 133 HB2 0.00 0.05 0.16 -0.04 2.09 2.26 2gwdA1 GLU 133 HB3 -0.04 0.06 0.18 -0.04 1.99 2.16 2gwdA1 GLU 133 HG2 -0.03 0.01 -0.13 -0.04 2.34 2.15 2gwdA1 GLU 133 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2gwdA1 ARG 134 H -0.12 0.64 -0.03 -0.55 8.46 8.39 2gwdA1 ARG 134 HA -0.24 0.03 0.44 -0.75 4.34 3.82 2gwdA1 ARG 134 HB2 -0.87 0.06 0.10 -0.04 1.90 1.15 2gwdA1 ARG 134 HB3 -1.17 -0.06 -0.00 -0.04 1.80 0.54 2gwdA1 ARG 134 HG2 -0.24 -0.06 0.03 -0.04 1.67 1.35 2gwdA1 ARG 134 HG3 -0.20 0.09 0.10 -0.04 1.67 1.62 2gwdA1 ARG 134 HD2 -0.23 0.02 -0.12 -0.04 3.22 2.85 2gwdA1 ARG 134 HD3 -0.28 -0.03 -0.04 -0.04 3.22 2.82 2gwdA1 PHE 135 H 0.10 0.43 -0.25 -0.55 8.34 8.06 2gwdA1 PHE 135 HA 0.13 0.14 0.70 -0.75 4.62 4.84 2gwdA1 PHE 135 HB2 0.46 0.17 0.01 -0.04 3.15 3.74 2gwdA1 PHE 135 HB3 0.33 -0.07 0.08 -0.04 3.06 3.37 2gwdA1 PHE 135 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 2gwdA1 PHE 135 HE2 0.08 0.04 -0.04 -0.04 7.38 7.43 2gwdA1 PHE 135 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2gwdA1 GLU 136 H 0.17 0.21 -0.31 -0.55 8.60 8.13 2gwdA1 GLU 136 HA 0.11 0.15 0.38 -0.75 4.29 4.17 2gwdA1 GLU 136 HB2 0.02 0.08 -0.20 -0.04 2.09 1.96 2gwdA1 GLU 136 HB3 -0.00 -0.09 0.12 -0.04 1.99 1.98 2gwdA1 GLU 136 HG2 0.03 0.03 0.01 -0.04 2.34 2.36 2gwdA1 GLU 136 HG3 0.05 0.06 -0.18 -0.04 2.34 2.23 2gwdA1 TRP 137 H 0.41 0.32 0.20 -0.55 7.97 8.34 2gwdA1 TRP 137 HA 0.05 0.20 0.91 -0.75 4.62 5.02 2gwdA1 TRP 137 HB2 0.07 -0.08 -0.08 -0.04 3.23 3.10 2gwdA1 TRP 137 HB3 0.05 -0.03 -0.07 -0.04 3.23 3.14 2gwdA1 TRP 137 HD1 0.18 0.04 -0.51 -0.04 7.22 6.89 2gwdA1 TRP 137 HE1 0.12 -0.01 -0.15 -0.04 10.20 10.11 2gwdA1 TRP 137 HE3 0.02 -0.07 -0.62 -0.04 7.59 6.88 2gwdA1 TRP 137 HZ2 0.05 -0.02 -0.13 -0.04 7.44 7.31 2gwdA1 TRP 137 HZ3 -0.02 0.00 -0.55 -0.04 7.13 6.51 2gwdA1 TRP 137 HH2 -0.02 -0.04 -0.20 -0.04 7.19 6.89 2gwdA1 GLU 138 H 0.19 0.73 0.36 -0.55 8.60 9.33 2gwdA1 GLU 138 HA 0.10 0.06 0.72 -0.75 4.29 4.42 2gwdA1 GLU 138 HB2 0.06 -0.00 0.12 -0.04 2.09 2.22 2gwdA1 GLU 138 HB3 0.10 -0.00 0.19 -0.04 1.99 2.24 2gwdA1 GLU 138 HG2 0.07 0.14 -0.14 -0.04 2.34 2.37 2gwdA1 GLU 138 HG3 0.05 -0.03 0.06 -0.04 2.34 2.39 2gwdA1 LYS 139 H 0.09 0.11 0.16 -0.55 8.42 8.22 2gwdA1 LYS 139 HA 0.09 0.19 0.72 -0.75 4.32 4.57 2gwdA1 LYS 139 HB2 0.06 -0.05 0.08 -0.04 1.87 1.91 2gwdA1 LYS 139 HB3 0.06 0.02 -0.03 -0.04 1.79 1.80 2gwdA1 LYS 139 HG2 0.07 0.05 -0.04 -0.04 1.46 1.51 2gwdA1 LYS 139 HG3 0.08 0.01 0.05 -0.04 1.46 1.56 2gwdA1 LYS 139 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 2gwdA1 LYS 139 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 2gwdA1 LYS 139 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 2gwdA1 LYS 139 HE3 0.05 0.04 0.00 -0.04 2.99 3.05 2gwdA1 VAL 140 H 0.06 0.72 0.21 -0.55 8.24 8.67 2gwdA1 VAL 140 HA 0.04 0.12 0.80 -0.75 4.13 4.33 2gwdA1 VAL 140 HB 0.03 -0.11 -0.08 -0.04 2.12 1.91 2gwdA1 VAL 140 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2gwdA1 VAL 140 HG23 0.06 0.03 -0.33 -0.04 0.95 0.66 2gwdA1 MET 141 H 0.04 0.19 0.10 -0.55 8.47 8.25 2gwdA1 MET 141 HA 0.05 0.23 0.87 -0.75 4.52 4.91 2gwdA1 MET 141 HB2 0.04 -0.07 -0.01 -0.04 2.15 2.07 2gwdA1 MET 141 HB3 0.04 0.26 -0.13 -0.04 2.03 2.16 2gwdA1 MET 141 HG2 0.04 -0.03 -0.32 -0.04 2.63 2.29 2gwdA1 MET 141 HG3 0.04 0.01 -0.13 -0.04 2.56 2.43 2gwdA1 MET 141 HE3 0.05 0.01 -0.41 -0.04 2.10 1.72 2gwdA1 GLU 142 H 0.04 0.85 0.16 -0.55 8.60 9.10 2gwdA1 GLU 142 HA 0.05 0.07 0.51 -0.75 4.29 4.16 2gwdA1 GLU 142 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 2gwdA1 GLU 142 HB3 -0.01 0.09 0.22 -0.04 1.99 2.25 2gwdA1 GLU 142 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2gwdA1 GLU 142 HG3 0.08 0.04 0.14 -0.04 2.34 2.55 2gwdA1 GLY 143 H 0.03 0.15 0.03 -0.55 8.43 8.10 2gwdA1 GLY 143 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 2gwdA1 GLY 143 HA3 0.01 0.04 0.57 -0.51 4.01 4.12 2gwdA1 ASP 144 H 0.02 0.12 0.17 -0.55 8.40 8.16 2gwdA1 ASP 144 HA 0.03 0.15 0.62 -0.75 4.63 4.67 2gwdA1 ASP 144 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 2gwdA1 ASP 144 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 2gwdA1 LYS 145 H 0.03 0.38 -0.35 -0.55 8.42 7.92 2gwdA1 LYS 145 HA 0.15 0.08 0.69 -0.75 4.32 4.48 2gwdA1 LYS 145 HB2 -0.01 0.15 0.20 -0.04 1.87 2.17 2gwdA1 LYS 145 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.77 2gwdA1 LYS 145 HG2 -0.00 -0.14 0.06 -0.04 1.46 1.34 2gwdA1 LYS 145 HG3 -0.10 0.04 0.08 -0.04 1.46 1.44 2gwdA1 LYS 145 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 2gwdA1 LYS 145 HD3 0.10 -0.00 -0.13 -0.04 1.68 1.60 2gwdA1 LYS 145 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 2gwdA1 LYS 145 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 2gwdA1 ILE 146 H 0.16 0.15 0.16 -0.55 8.25 8.17 2gwdA1 ILE 146 HA 0.08 0.16 0.79 -0.75 4.18 4.46 2gwdA1 ILE 146 HB 0.06 0.00 0.08 -0.04 1.89 2.00 2gwdA1 ILE 146 HG12 0.06 -0.04 -0.14 -0.04 1.49 1.33 2gwdA1 ILE 146 HG13 0.06 0.11 0.14 -0.04 1.21 1.48 2gwdA1 ILE 146 HG23 0.06 0.01 0.11 -0.04 0.93 1.06 2gwdA1 ILE 146 HD13 0.04 0.00 -0.08 -0.04 0.88 0.80 2gwdA1 ILE 147 H 0.06 0.55 0.33 -0.55 8.25 8.65 2gwdA1 ILE 147 HA 0.15 0.17 0.80 -0.75 4.18 4.55 2gwdA1 ILE 147 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 2gwdA1 ILE 147 HG12 0.02 -0.03 -0.31 -0.04 1.49 1.13 2gwdA1 ILE 147 HG13 0.02 0.07 -0.31 -0.04 1.21 0.94 2gwdA1 ILE 147 HG23 0.01 0.01 -0.28 -0.04 0.93 0.63 2gwdA1 ILE 147 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.63 2gwdA1 GLY 148 H 0.03 0.26 0.26 -0.55 8.43 8.44 2gwdA1 GLY 148 HA2 -0.09 0.09 0.40 -0.51 4.01 3.90 2gwdA1 GLY 148 HA3 -0.03 0.08 0.42 -0.51 4.01 3.98 2gwdA1 LEU 149 H -0.05 0.63 0.40 -0.55 8.37 8.80 2gwdA1 LEU 149 HA 0.12 0.28 0.89 -0.75 4.35 4.89 2gwdA1 LEU 149 HB2 -0.30 -0.09 -0.01 -0.04 1.64 1.19 2gwdA1 LEU 149 HB3 0.26 0.03 -0.05 -0.04 1.64 1.84 2gwdA1 LEU 149 HG -0.08 -0.10 -0.50 -0.04 1.64 0.91 2gwdA1 LEU 149 HD13 -0.38 0.03 -0.13 -0.04 0.93 0.41 2gwdA1 LEU 149 HD23 0.09 0.02 -0.13 -0.04 0.89 0.83 2gwdA1 LYS 150 H 0.31 0.65 0.32 -0.55 8.42 9.14 2gwdA1 LYS 150 HA 0.29 0.29 0.97 -0.75 4.32 5.12 2gwdA1 LYS 150 HB2 0.11 -0.06 0.03 -0.04 1.87 1.91 2gwdA1 LYS 150 HB3 0.07 0.03 -0.05 -0.04 1.79 1.80 2gwdA1 LYS 150 HG2 0.08 0.11 -0.01 -0.04 1.46 1.60 2gwdA1 LYS 150 HG3 0.09 -0.04 -0.32 -0.04 1.46 1.15 2gwdA1 LYS 150 HD2 0.04 -0.04 -0.12 -0.04 1.69 1.53 2gwdA1 LYS 150 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 2gwdA1 LYS 150 HE2 0.04 0.04 -0.08 -0.04 2.99 2.95 2gwdA1 LYS 150 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.85 2gwdA1 GLN 151 H -0.01 0.71 0.06 -0.55 8.47 8.69 2gwdA1 GLN 151 HA -0.24 0.04 0.61 -0.75 4.36 4.02 2gwdA1 GLN 151 HB2 -1.50 0.05 -0.08 -0.04 2.15 0.58 2gwdA1 GLN 151 HB3 -1.54 -0.08 0.07 -0.04 2.02 0.43 2gwdA1 GLN 151 HG2 -0.46 -0.12 -0.10 -0.04 2.40 1.68 2gwdA1 GLN 151 HG3 -0.52 0.19 0.18 -0.04 2.39 2.20 2gwdA1 GLN 151 HE21 -0.41 -0.00 -0.04 -0.04 6.97 6.48 2gwdA1 GLN 151 HE22 -0.59 -0.12 -0.04 -0.04 7.69 6.90 2gwdA1 GLY 152 H -0.13 0.13 0.10 -0.55 8.43 7.99 2gwdA1 GLY 152 HA2 -0.07 0.04 0.36 -0.51 4.01 3.83 2gwdA1 GLY 152 HA3 -0.10 -0.01 0.60 -0.51 4.01 3.99 2gwdA1 LYS 153 H -0.06 0.09 0.24 -0.55 8.42 8.13 2gwdA1 LYS 153 HA -0.02 0.17 0.60 -0.75 4.32 4.32 2gwdA1 LYS 153 HB2 -0.04 -0.05 0.14 -0.04 1.87 1.89 2gwdA1 LYS 153 HB3 -0.03 0.04 0.18 -0.04 1.79 1.94 2gwdA1 LYS 153 HG2 -0.02 0.04 -0.07 -0.04 1.46 1.38 2gwdA1 LYS 153 HG3 -0.03 -0.09 0.00 -0.04 1.46 1.30 2gwdA1 LYS 153 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 2gwdA1 LYS 153 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 2gwdA1 LYS 153 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2gwdA1 LYS 153 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2gwdA1 GLN 154 H -0.07 0.48 -0.10 -0.55 8.47 8.24 2gwdA1 GLN 154 HA 0.04 0.30 0.81 -0.75 4.36 4.75 2gwdA1 GLN 154 HB2 -0.02 0.02 0.02 -0.04 2.15 2.13 2gwdA1 GLN 154 HB3 0.26 0.02 0.00 -0.04 2.02 2.26 2gwdA1 GLN 154 HG2 0.02 -0.17 0.02 -0.04 2.40 2.23 2gwdA1 GLN 154 HG3 -0.07 -0.01 0.06 -0.04 2.39 2.33 2gwdA1 GLN 154 HE21 0.03 0.01 -0.02 -0.04 6.97 6.96 2gwdA1 GLN 154 HE22 -0.13 0.01 0.00 -0.04 7.69 7.53 2gwdA1 SER 155 H 0.09 0.62 0.33 -0.55 8.46 8.96 2gwdA1 SER 155 HA 0.23 0.26 0.94 -0.75 4.49 5.16 2gwdA1 SER 155 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 2gwdA1 SER 155 HB3 0.03 0.03 -0.03 -0.04 3.93 3.92 2gwdA1 ILE 156 H -0.01 0.64 0.35 -0.55 8.25 8.68 2gwdA1 ILE 156 HA -0.31 0.34 1.06 -0.75 4.18 4.52 2gwdA1 ILE 156 HB -0.45 -0.11 0.12 -0.04 1.89 1.41 2gwdA1 ILE 156 HG12 -0.47 0.06 0.03 -0.04 1.49 1.07 2gwdA1 ILE 156 HG13 -0.52 -0.08 -0.28 -0.04 1.21 0.29 2gwdA1 ILE 156 HG23 -0.63 0.03 -0.09 -0.04 0.93 0.20 2gwdA1 ILE 156 HD13 -1.00 -0.01 -0.12 -0.04 0.88 -0.29 2gwdA1 SER 157 H -0.34 0.62 0.34 -0.55 8.46 8.54 2gwdA1 SER 157 HA -0.13 0.22 0.85 -0.75 4.49 4.69 2gwdA1 SER 157 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 2gwdA1 SER 157 HB3 -0.06 -0.01 -0.34 -0.04 3.93 3.49 2gwdA1 LEU 158 H 0.00 0.22 0.18 -0.55 8.37 8.23 2gwdA1 LEU 158 HA -0.00 0.33 1.03 -0.75 4.35 4.96 2gwdA1 LEU 158 HB2 0.12 -0.08 0.12 -0.04 1.64 1.75 2gwdA1 LEU 158 HB3 0.14 0.05 0.01 -0.04 1.64 1.80 2gwdA1 LEU 158 HG -0.00 0.09 -0.24 -0.04 1.64 1.44 2gwdA1 LEU 158 HD13 0.20 -0.04 -0.04 -0.04 0.93 1.01 2gwdA1 LEU 158 HD23 0.12 0.03 -0.12 -0.04 0.89 0.87 2gwdA1 GLU 159 H 0.04 0.57 0.17 -0.55 8.60 8.84 2gwdA1 GLU 159 HA 0.03 0.12 0.69 -0.75 4.29 4.38 2gwdA1 GLU 159 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.09 2gwdA1 GLU 159 HB3 -0.09 0.16 0.17 -0.04 1.99 2.19 2gwdA1 GLU 159 HG2 0.00 -0.05 -0.12 -0.04 2.34 2.14 2gwdA1 GLU 159 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2gwdA1 PRO 160 HA -0.20 -0.02 0.30 -0.51 4.44 4.01 2gwdA1 PRO 160 HB2 -0.25 0.10 -0.16 -0.04 2.28 1.93 2gwdA1 PRO 160 HB3 -0.41 -0.05 0.09 -0.04 2.02 1.61 2gwdA1 PRO 160 HG2 -0.45 0.02 0.11 -0.04 2.03 1.68 2gwdA1 PRO 160 HG3 -1.57 -0.04 0.10 -0.04 2.03 0.48 2gwdA1 PRO 160 HD2 -0.28 0.38 0.28 -0.04 3.68 4.02 2gwdA1 PRO 160 HD3 -0.57 0.07 0.25 -0.04 3.65 3.36 2gwdA1 GLY 161 H -0.05 0.24 -0.15 -0.55 8.43 7.92 2gwdA1 GLY 161 HA2 0.02 0.50 0.92 -0.51 4.01 4.94 2gwdA1 GLY 161 HA3 0.03 0.12 0.47 -0.51 4.01 4.13 2gwdA1 GLY 162 H 0.08 0.46 -0.29 -0.55 8.43 8.14 2gwdA1 GLY 162 HA2 0.16 -0.03 0.22 -0.51 4.01 3.86 2gwdA1 GLY 162 HA3 0.15 0.13 0.43 -0.51 4.01 4.20 2gwdA1 GLN 163 H 0.09 0.01 -0.33 -0.55 8.47 7.70 2gwdA1 GLN 163 HA 0.14 0.16 0.42 -0.75 4.36 4.34 2gwdA1 GLN 163 HB2 -0.02 -0.12 0.05 -0.04 2.15 2.02 2gwdA1 GLN 163 HB3 -0.11 -0.07 -0.07 -0.04 2.02 1.72 2gwdA1 GLN 163 HG2 -0.19 0.17 -0.16 -0.04 2.40 2.17 2gwdA1 GLN 163 HG3 0.12 0.03 -0.13 -0.04 2.39 2.36 2gwdA1 GLN 163 HE21 -0.03 0.41 -0.04 -0.04 6.97 7.28 2gwdA1 GLN 163 HE22 0.02 0.46 -0.03 -0.04 7.69 8.10 2gwdA1 PHE 164 H 0.27 0.60 0.42 -0.55 8.34 9.08 2gwdA1 PHE 164 HA 0.04 0.19 0.69 -0.75 4.62 4.79 2gwdA1 PHE 164 HB2 0.30 0.09 0.15 -0.04 3.15 3.66 2gwdA1 PHE 164 HB3 0.15 -0.08 0.20 -0.04 3.06 3.29 2gwdA1 PHE 164 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 2gwdA1 PHE 164 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.15 2gwdA1 PHE 164 HZ -0.12 -0.03 -0.16 -0.04 7.32 6.97 2gwdA1 GLU 165 H -0.35 0.72 0.41 -0.55 8.60 8.85 2gwdA1 GLU 165 HA -0.28 0.32 0.94 -0.75 4.29 4.51 2gwdA1 GLU 165 HB2 -0.11 -0.04 -0.15 -0.04 2.09 1.75 2gwdA1 GLU 165 HB3 -0.17 -0.06 -0.03 -0.04 1.99 1.68 2gwdA1 GLU 165 HG2 -0.17 -0.13 -0.62 -0.04 2.34 1.38 2gwdA1 GLU 165 HG3 -0.18 0.18 -0.17 -0.04 2.34 2.13 2gwdA1 LEU 166 H -0.64 0.47 0.37 -0.55 8.37 8.03 2gwdA1 LEU 166 HA -0.39 0.24 0.98 -0.75 4.35 4.44 2gwdA1 LEU 166 HB2 -1.30 0.01 0.09 -0.04 1.64 0.40 2gwdA1 LEU 166 HB3 -0.50 -0.03 0.19 -0.04 1.64 1.26 2gwdA1 LEU 166 HG -0.13 -0.03 -0.38 -0.04 1.64 1.06 2gwdA1 LEU 166 HD13 -0.13 0.03 -0.06 -0.04 0.93 0.73 2gwdA1 LEU 166 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2gwdA1 SER 167 H -0.12 0.84 0.27 -0.55 8.46 8.90 2gwdA1 SER 167 HA -0.06 0.00 0.87 -0.75 4.49 4.54 2gwdA1 SER 167 HB2 -0.03 0.00 0.17 -0.04 3.95 4.05 2gwdA1 SER 167 HB3 -0.03 0.00 0.01 -0.04 3.93 3.87 2gwdA1 GLY 168 H -0.03 0.62 0.17 -0.55 8.43 8.64 2gwdA1 GLY 168 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2gwdA1 GLY 168 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2gwdA1 ALA 169 H -0.01 0.01 0.11 -0.55 8.40 7.96 2gwdA1 ALA 169 HA -0.04 0.29 0.45 -0.75 4.34 4.30 2gwdA1 ALA 169 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 2gwdA1 PRO 170 HA -0.06 0.15 0.55 -0.51 4.44 4.58 2gwdA1 PRO 170 HB2 -0.02 0.03 0.02 -0.04 2.28 2.26 2gwdA1 PRO 170 HB3 -0.07 0.03 -0.03 -0.04 2.02 1.92 2gwdA1 PRO 170 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2gwdA1 PRO 170 HG3 -0.06 0.06 0.03 -0.04 2.03 2.03 2gwdA1 PRO 170 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 2gwdA1 PRO 170 HD3 -0.04 0.22 0.19 -0.04 3.65 3.97 2gwdA1 LEU 171 H -0.03 0.63 0.27 -0.55 8.37 8.70 2gwdA1 LEU 171 HA -0.02 0.17 0.80 -0.75 4.35 4.55 2gwdA1 LEU 171 HB2 -0.03 0.10 0.06 -0.04 1.64 1.73 2gwdA1 LEU 171 HB3 -0.03 -0.18 0.05 -0.04 1.64 1.44 2gwdA1 LEU 171 HG -0.03 0.14 -0.39 -0.04 1.64 1.32 2gwdA1 LEU 171 HD13 -0.02 -0.04 -0.21 -0.04 0.93 0.61 2gwdA1 LEU 171 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 2gwdA1 GLU 172 H -0.03 0.07 0.21 -0.55 8.60 8.30 2gwdA1 GLU 172 HA 0.03 0.28 0.57 -0.75 4.29 4.42 2gwdA1 GLU 172 HB2 -0.01 0.08 0.11 -0.04 2.09 2.22 2gwdA1 GLU 172 HB3 -0.07 -0.10 0.17 -0.04 1.99 1.95 2gwdA1 GLU 172 HG2 -0.20 -0.08 -0.12 -0.04 2.34 1.90 2gwdA1 GLU 172 HG3 0.02 0.13 0.10 -0.04 2.34 2.54 2gwdA1 THR 173 H -0.08 0.04 0.13 -0.55 8.28 7.82 2gwdA1 THR 173 HA -0.13 0.35 0.97 -0.75 4.39 4.82 2gwdA1 THR 173 HB -0.20 -0.01 0.15 -0.04 4.32 4.22 2gwdA1 THR 173 HG23 -0.66 0.06 -0.11 -0.04 1.22 0.47 2gwdA1 LEU 174 H -0.11 0.24 0.15 -0.55 8.37 8.10 2gwdA1 LEU 174 HA -0.21 0.13 0.51 -0.75 4.35 4.02 2gwdA1 LEU 174 HB2 -0.19 -0.01 0.09 -0.04 1.64 1.48 2gwdA1 LEU 174 HB3 -0.66 0.09 0.07 -0.04 1.64 1.10 2gwdA1 LEU 174 HG -0.06 -0.02 -0.06 -0.04 1.64 1.46 2gwdA1 LEU 174 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2gwdA1 LEU 174 HD23 -0.13 0.05 -0.19 -0.04 0.89 0.57 2gwdA1 HIS 175 H -0.16 0.10 -0.08 -0.55 8.41 7.73 2gwdA1 HIS 175 HA 0.30 0.13 0.59 -0.75 4.63 4.90 2gwdA1 HIS 175 HB2 0.06 -0.03 0.04 -0.04 3.26 3.29 2gwdA1 HIS 175 HB3 0.12 0.06 0.02 -0.04 3.20 3.37 2gwdA1 HIS 175 HD2 0.09 -0.03 0.05 -0.04 6.97 7.03 2gwdA1 HIS 175 HE1 0.06 0.11 0.04 -0.04 7.75 7.91 2gwdA1 GLN 176 H 0.04 0.06 -0.28 -0.55 8.47 7.75 2gwdA1 GLN 176 HA 0.03 0.09 0.44 -0.75 4.36 4.17 2gwdA1 GLN 176 HB2 -0.03 0.15 0.15 -0.04 2.15 2.38 2gwdA1 GLN 176 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2gwdA1 GLN 176 HG2 0.00 0.08 0.04 -0.04 2.40 2.48 2gwdA1 GLN 176 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 2gwdA1 GLN 176 HE21 -0.04 0.06 0.06 -0.04 6.97 7.01 2gwdA1 GLN 176 HE22 -0.02 0.05 0.03 -0.04 7.69 7.71 2gwdA1 THR 177 H -0.08 0.30 -0.09 -0.55 8.28 7.87 2gwdA1 THR 177 HA -0.04 0.07 0.45 -0.75 4.39 4.11 2gwdA1 THR 177 HB -0.22 0.09 0.19 -0.04 4.32 4.34 2gwdA1 THR 177 HG23 -0.08 0.00 -0.09 -0.04 1.22 1.01 2gwdA1 CYS 178 H -0.12 0.51 -0.19 -0.55 8.50 8.15 2gwdA1 CYS 178 HA 0.05 0.05 0.37 -0.75 4.58 4.29 2gwdA1 CYS 178 HB2 -0.26 0.11 0.16 -0.04 2.97 2.94 2gwdA1 CYS 178 HB3 0.27 0.03 0.08 -0.04 2.97 3.30 2gwdA1 ALA 179 H 0.08 0.56 -0.06 -0.55 8.40 8.43 2gwdA1 ALA 179 HA 0.03 0.01 0.59 -0.75 4.34 4.21 2gwdA1 ALA 179 HB3 0.04 0.02 0.10 -0.04 1.41 1.54 2gwdA1 GLU 180 H 0.02 0.57 -0.26 -0.55 8.60 8.38 2gwdA1 GLU 180 HA 0.04 0.00 0.46 -0.75 4.29 4.04 2gwdA1 GLU 180 HB2 0.01 0.04 0.14 -0.04 2.09 2.25 2gwdA1 GLU 180 HB3 0.02 0.19 0.20 -0.04 1.99 2.36 2gwdA1 GLU 180 HG2 0.06 -0.00 -0.10 -0.04 2.34 2.26 2gwdA1 GLU 180 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 2gwdA1 VAL 181 H 0.04 0.49 -0.07 -0.55 8.24 8.15 2gwdA1 VAL 181 HA 0.09 0.03 0.45 -0.75 4.13 3.94 2gwdA1 VAL 181 HB 0.08 0.09 0.18 -0.04 2.12 2.43 2gwdA1 VAL 181 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 2gwdA1 VAL 181 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.89 2gwdA1 ASN 182 H 0.01 0.59 -0.13 -0.55 8.53 8.45 2gwdA1 ASN 182 HA -0.09 -0.03 0.32 -0.75 4.76 4.20 2gwdA1 ASN 182 HB2 -0.18 -0.01 0.11 -0.04 2.88 2.76 2gwdA1 ASN 182 HB3 -0.06 0.10 0.19 -0.04 2.79 2.99 2gwdA1 ASN 182 HD21 -0.18 0.01 -0.01 -0.04 7.03 6.80 2gwdA1 ASN 182 HD22 -0.37 -0.03 0.02 -0.04 7.74 7.33 2gwdA1 SER 183 H 0.02 0.62 -0.12 -0.55 8.46 8.43 2gwdA1 SER 183 HA 0.01 -0.00 0.44 -0.75 4.49 4.18 2gwdA1 SER 183 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2gwdA1 SER 183 HB3 0.08 0.13 0.15 -0.04 3.93 4.25 2gwdA1 HIS 184 H 0.15 0.49 -0.26 -0.55 8.41 8.25 2gwdA1 HIS 184 HA 0.02 0.02 0.35 -0.75 4.63 4.26 2gwdA1 HIS 184 HB2 0.09 0.01 0.09 -0.04 3.26 3.41 2gwdA1 HIS 184 HB3 0.06 0.14 0.19 -0.04 3.20 3.54 2gwdA1 HIS 184 HD2 0.14 0.01 -0.09 -0.04 6.97 6.98 2gwdA1 HIS 184 HE1 -0.06 0.01 -0.12 -0.04 7.75 7.54 2gwdA1 LEU 185 H -0.01 0.58 -0.03 -0.55 8.37 8.37 2gwdA1 LEU 185 HA -0.32 0.01 0.37 -0.75 4.35 3.65 2gwdA1 LEU 185 HB2 -0.07 0.06 0.12 -0.04 1.64 1.71 2gwdA1 LEU 185 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 2gwdA1 LEU 185 HG -0.04 0.20 0.05 -0.04 1.64 1.81 2gwdA1 LEU 185 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 2gwdA1 LEU 185 HD23 -0.42 -0.01 -0.03 -0.04 0.89 0.39 2gwdA1 TYR 186 H 0.02 0.72 -0.12 -0.55 8.29 8.36 2gwdA1 TYR 186 HA -0.10 -0.02 0.47 -0.75 4.56 4.16 2gwdA1 TYR 186 HB2 -0.11 -0.04 0.09 -0.04 3.06 2.97 2gwdA1 TYR 186 HB3 -0.14 0.15 0.16 -0.04 2.98 3.11 2gwdA1 TYR 186 HD2 -0.17 0.03 -0.07 -0.04 7.15 6.89 2gwdA1 TYR 186 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 2gwdA1 GLN 187 H -0.17 0.58 -0.12 -0.55 8.47 8.22 2gwdA1 GLN 187 HA -0.65 0.01 0.36 -0.75 4.36 3.33 2gwdA1 GLN 187 HB2 -0.22 0.07 0.14 -0.04 2.15 2.10 2gwdA1 GLN 187 HB3 -0.34 -0.05 0.00 -0.04 2.02 1.60 2gwdA1 GLN 187 HG2 -1.72 -0.05 0.01 -0.04 2.40 0.59 2gwdA1 GLN 187 HG3 -0.28 0.21 0.09 -0.04 2.39 2.37 2gwdA1 GLN 187 HE21 0.20 0.03 -0.04 -0.04 6.97 7.12 2gwdA1 GLN 187 HE22 -0.13 -0.04 -0.02 -0.04 7.69 7.45 2gwdA1 VAL 188 H -0.38 0.68 -0.10 -0.55 8.24 7.88 2gwdA1 VAL 188 HA -0.27 0.01 0.36 -0.75 4.13 3.48 2gwdA1 VAL 188 HB -0.54 0.08 0.14 -0.04 2.12 1.75 2gwdA1 VAL 188 HG13 -0.84 -0.02 -0.16 -0.04 0.97 -0.09 2gwdA1 VAL 188 HG23 -0.64 0.02 -0.03 -0.04 0.95 0.26 2gwdA1 LYS 189 H -0.25 0.66 -0.08 -0.55 8.42 8.19 2gwdA1 LYS 189 HA -0.07 -0.01 0.38 -0.75 4.32 3.88 2gwdA1 LYS 189 HB2 -0.14 0.09 0.16 -0.04 1.87 1.94 2gwdA1 LYS 189 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.69 2gwdA1 LYS 189 HG2 0.04 0.02 0.05 -0.04 1.46 1.52 2gwdA1 LYS 189 HG3 -0.08 -0.04 0.08 -0.04 1.46 1.38 2gwdA1 LYS 189 HD2 0.08 -0.17 -0.00 -0.04 1.69 1.56 2gwdA1 LYS 189 HD3 -0.03 0.07 -0.16 -0.04 1.68 1.52 2gwdA1 LYS 189 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2gwdA1 LYS 189 HE3 0.05 0.06 -0.01 -0.04 2.99 3.04 2gwdA1 ALA 190 H -0.37 0.64 -0.18 -0.55 8.40 7.94 2gwdA1 ALA 190 HA -0.15 -0.03 0.40 -0.75 4.34 3.80 2gwdA1 ALA 190 HB3 -0.34 0.02 0.08 -0.04 1.41 1.13 2gwdA1 VAL 191 H -0.08 0.35 -0.40 -0.55 8.24 7.56 2gwdA1 VAL 191 HA -0.03 0.12 0.85 -0.75 4.13 4.31 2gwdA1 VAL 191 HB -0.05 0.10 0.15 -0.04 2.12 2.28 2gwdA1 VAL 191 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.80 2gwdA1 VAL 191 HG23 0.06 0.02 -0.11 -0.04 0.95 0.87 2gwdA1 ALA 192 H -0.07 0.69 0.19 -0.55 8.40 8.66 2gwdA1 ALA 192 HA -0.06 -0.04 0.30 -0.75 4.34 3.80 2gwdA1 ALA 192 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 2gwdA1 GLU 193 H -0.05 0.60 -0.13 -0.55 8.60 8.47 2gwdA1 GLU 193 HA -0.04 0.06 0.35 -0.75 4.29 3.91 2gwdA1 GLU 193 HB2 -0.03 0.09 0.09 -0.04 2.09 2.20 2gwdA1 GLU 193 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.82 2gwdA1 GLU 193 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.32 2gwdA1 GLU 193 HG3 -0.03 0.18 0.09 -0.04 2.34 2.54 2gwdA1 GLU 194 H -0.03 0.26 -0.14 -0.55 8.60 8.14 2gwdA1 GLU 194 HA -0.03 0.08 0.62 -0.75 4.29 4.21 2gwdA1 GLU 194 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 2gwdA1 GLU 194 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 2gwdA1 GLU 194 HG2 -0.03 0.21 0.06 -0.04 2.34 2.54 2gwdA1 GLU 194 HG3 -0.03 -0.05 -0.07 -0.04 2.34 2.14 2gwdA1 MET 195 H -0.05 0.29 -0.36 -0.55 8.47 7.80 2gwdA1 MET 195 HA -0.05 0.06 0.67 -0.75 4.52 4.45 2gwdA1 MET 195 HB2 -0.07 0.12 0.12 -0.04 2.15 2.27 2gwdA1 MET 195 HB3 -0.07 -0.10 0.07 -0.04 2.03 1.89 2gwdA1 MET 195 HG2 -0.05 -0.05 -0.02 -0.04 2.63 2.47 2gwdA1 MET 195 HG3 -0.05 0.15 -0.04 -0.04 2.56 2.59 2gwdA1 MET 195 HE3 -0.08 0.03 0.02 -0.04 2.10 2.03 2gwdA1 GLY 196 H -0.06 0.41 -0.41 -0.55 8.43 7.82 2gwdA1 GLY 196 HA2 -0.06 0.07 0.32 -0.51 4.01 3.83 2gwdA1 GLY 196 HA3 -0.06 -0.02 0.60 -0.51 4.01 4.02 2gwdA1 ILE 197 H -0.11 0.62 0.04 -0.55 8.25 8.25 2gwdA1 ILE 197 HA -0.29 0.19 0.99 -0.75 4.18 4.31 2gwdA1 ILE 197 HB -0.14 -0.02 0.06 -0.04 1.89 1.75 2gwdA1 ILE 197 HG12 -0.13 0.08 -0.47 -0.04 1.49 0.93 2gwdA1 ILE 197 HG13 -0.14 -0.05 -0.12 -0.04 1.21 0.86 2gwdA1 ILE 197 HG23 -0.44 -0.02 -0.18 -0.04 0.93 0.25 2gwdA1 ILE 197 HD13 -0.18 -0.02 -0.19 -0.04 0.88 0.45 2gwdA1 GLY 198 H -0.84 0.70 0.33 -0.55 8.43 8.07 2gwdA1 GLY 198 HA2 -0.20 0.16 0.85 -0.51 4.01 4.31 2gwdA1 GLY 198 HA3 -0.77 0.06 0.30 -0.51 4.01 3.09 2gwdA1 PHE 199 H 0.23 0.21 0.19 -0.55 8.34 8.41 2gwdA1 PHE 199 HA 0.28 0.37 1.00 -0.75 4.62 5.52 2gwdA1 PHE 199 HB2 0.23 -0.06 0.05 -0.04 3.15 3.33 2gwdA1 PHE 199 HB3 0.40 0.02 -0.11 -0.04 3.06 3.33 2gwdA1 PHE 199 HD2 0.03 -0.02 -0.37 -0.04 7.28 6.87 2gwdA1 PHE 199 HE2 -0.17 0.02 -0.12 -0.04 7.38 7.07 2gwdA1 PHE 199 HZ -0.69 -0.01 -0.07 -0.04 7.32 6.51 2gwdA1 LEU 200 H 0.58 0.71 0.27 -0.55 8.37 9.39 2gwdA1 LEU 200 HA 0.19 0.31 0.81 -0.75 4.35 4.91 2gwdA1 LEU 200 HB2 0.02 0.02 -0.13 -0.04 1.64 1.51 2gwdA1 LEU 200 HB3 0.32 -0.02 0.09 -0.04 1.64 1.99 2gwdA1 LEU 200 HG 0.08 -0.05 -0.40 -0.04 1.64 1.22 2gwdA1 LEU 200 HD13 -0.30 0.01 -0.20 -0.04 0.93 0.40 2gwdA1 LEU 200 HD23 -0.60 -0.01 -0.13 -0.04 0.89 0.11 2gwdA1 GLY 201 H -0.15 0.60 0.12 -0.55 8.43 8.46 2gwdA1 GLY 201 HA2 0.31 0.14 0.78 -0.51 4.01 4.73 2gwdA1 GLY 201 HA3 -0.08 -0.02 0.11 -0.51 4.01 3.51 2gwdA1 MET 202 H 0.27 0.29 -0.04 -0.55 8.47 8.44 2gwdA1 MET 202 HA 0.15 0.29 0.71 -0.75 4.52 4.92 2gwdA1 MET 202 HB2 0.25 -0.06 -0.15 -0.04 2.15 2.16 2gwdA1 MET 202 HB3 0.21 -0.04 0.08 -0.04 2.03 2.24 2gwdA1 MET 202 HG2 0.11 0.07 0.12 -0.04 2.63 2.89 2gwdA1 MET 202 HG3 0.05 -0.03 -0.35 -0.04 2.56 2.19 2gwdA1 MET 202 HE3 0.21 0.03 0.04 -0.04 2.10 2.35 2gwdA1 GLY 203 H 0.19 0.62 0.32 -0.55 8.43 9.01 2gwdA1 GLY 203 HA2 0.20 0.20 0.68 -0.51 4.01 4.58 2gwdA1 GLY 203 HA3 0.20 -0.12 0.39 -0.51 4.01 3.97 2gwdA1 PHE 204 H 0.33 0.24 0.04 -0.55 8.34 8.40 2gwdA1 PHE 204 HA 0.26 0.45 0.95 -0.75 4.62 5.52 2gwdA1 PHE 204 HB2 0.08 -0.15 -0.15 -0.04 3.15 2.88 2gwdA1 PHE 204 HB3 0.06 -0.08 0.02 -0.04 3.06 3.02 2gwdA1 PHE 204 HD2 0.03 0.11 -0.17 -0.04 7.28 7.21 2gwdA1 PHE 204 HE2 -0.01 -0.09 -0.02 -0.04 7.38 7.21 2gwdA1 PHE 204 HZ -0.01 -0.09 -0.02 -0.04 7.32 7.16 2gwdA1 GLN 205 H -0.73 0.59 0.23 -0.55 8.47 8.01 2gwdA1 GLN 205 HA -0.82 0.05 0.38 -0.75 4.36 3.22 2gwdA1 GLN 205 HB2 -1.18 0.06 0.10 -0.04 2.15 1.08 2gwdA1 GLN 205 HB3 -0.66 0.05 0.22 -0.04 2.02 1.59 2gwdA1 GLN 205 HG2 -0.12 0.12 0.01 -0.04 2.40 2.37 2gwdA1 GLN 205 HG3 -0.17 -0.10 -0.06 -0.04 2.39 2.01 2gwdA1 GLN 205 HE21 0.18 0.05 -0.03 -0.04 6.97 7.13 2gwdA1 GLN 205 HE22 -0.37 0.07 0.01 -0.04 7.69 7.35 2gwdA1 PRO 206 HA 0.16 0.27 0.21 -0.51 4.44 4.58 2gwdA1 PRO 206 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.11 2gwdA1 PRO 206 HB3 0.18 0.04 0.06 -0.04 2.02 2.26 2gwdA1 PRO 206 HG2 -0.22 0.01 -0.06 -0.04 2.03 1.72 2gwdA1 PRO 206 HG3 -0.40 0.04 -0.03 -0.04 2.03 1.60 2gwdA1 PRO 206 HD2 -0.31 0.06 0.15 -0.04 3.68 3.54 2gwdA1 PRO 206 HD3 -0.25 0.22 0.19 -0.04 3.65 3.77 2gwdA1 LYS 207 H -0.14 0.06 -0.25 -0.55 8.42 7.54 2gwdA1 LYS 207 HA -0.28 0.09 0.78 -0.75 4.32 4.16 2gwdA1 LYS 207 HB2 -0.23 -0.01 -0.15 -0.04 1.87 1.44 2gwdA1 LYS 207 HB3 -0.87 0.06 0.01 -0.04 1.79 0.94 2gwdA1 LYS 207 HG2 -2.13 0.00 -0.24 -0.04 1.46 -0.95 2gwdA1 LYS 207 HG3 -0.74 -0.02 -0.05 -0.04 1.46 0.61 2gwdA1 LYS 207 HD2 -0.61 -0.05 -0.10 -0.04 1.69 0.90 2gwdA1 LYS 207 HD3 -1.02 0.09 -0.10 -0.04 1.68 0.61 2gwdA1 LYS 207 HE2 -0.41 0.08 -0.04 -0.04 2.99 2.58 2gwdA1 LYS 207 HE3 -1.06 -0.01 -0.06 -0.04 2.99 1.82 2gwdA1 TRP 208 H -0.04 0.05 -0.00 -0.55 7.97 7.42 2gwdA1 TRP 208 HA -0.03 0.13 0.38 -0.75 4.62 4.34 2gwdA1 TRP 208 HB2 -0.09 0.04 0.01 -0.04 3.23 3.14 2gwdA1 TRP 208 HB3 -0.05 0.04 0.00 -0.04 3.23 3.18 2gwdA1 TRP 208 HD1 -0.05 -0.02 0.01 -0.04 7.22 7.12 2gwdA1 TRP 208 HE1 -0.16 0.50 -0.08 -0.04 10.20 10.42 2gwdA1 TRP 208 HE3 -0.04 -0.07 -0.01 -0.04 7.59 7.43 2gwdA1 TRP 208 HZ2 -0.16 0.12 -0.25 -0.04 7.44 7.11 2gwdA1 TRP 208 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.00 2gwdA1 TRP 208 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.06 2gwdA1 ARG 209 H 0.28 0.10 0.15 -0.55 8.46 8.44 2gwdA1 ARG 209 HA 0.10 0.15 0.53 -0.75 4.34 4.36 2gwdA1 ARG 209 HB2 0.11 -0.07 0.02 -0.04 1.90 1.92 2gwdA1 ARG 209 HB3 0.07 -0.08 0.12 -0.04 1.80 1.87 2gwdA1 ARG 209 HG2 0.08 0.07 0.05 -0.04 1.67 1.83 2gwdA1 ARG 209 HG3 0.13 0.04 0.10 -0.04 1.67 1.89 2gwdA1 ARG 209 HD2 0.06 -0.03 0.02 -0.04 3.22 3.23 2gwdA1 ARG 209 HD3 0.07 0.06 0.02 -0.04 3.22 3.33 2gwdA1 ARG 210 H 0.06 0.16 0.15 -0.55 8.46 8.28 2gwdA1 ARG 210 HA 0.02 0.16 0.38 -0.75 4.34 4.14 2gwdA1 ARG 210 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 2gwdA1 ARG 210 HB3 0.03 -0.05 0.11 -0.04 1.80 1.86 2gwdA1 ARG 210 HG2 0.01 0.06 -0.17 -0.04 1.67 1.52 2gwdA1 ARG 210 HG3 0.01 0.03 -0.09 -0.04 1.67 1.58 2gwdA1 ARG 210 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2gwdA1 ARG 210 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.12 2gwdA1 GLU 211 H 0.04 0.03 -0.14 -0.55 8.60 7.98 2gwdA1 GLU 211 HA 0.01 0.17 0.37 -0.75 4.29 4.08 2gwdA1 GLU 211 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 2gwdA1 GLU 211 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2gwdA1 GLU 211 HG2 0.04 -0.00 -0.15 -0.04 2.34 2.18 2gwdA1 GLU 211 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 2gwdA1 ASP 212 H 0.04 0.13 -0.62 -0.55 8.40 7.40 2gwdA1 ASP 212 HA -0.06 0.07 0.56 -0.75 4.63 4.43 2gwdA1 ASP 212 HB2 0.12 0.22 -0.01 -0.04 2.71 2.99 2gwdA1 ASP 212 HB3 -0.19 -0.00 0.07 -0.04 2.70 2.53 2gwdA1 ILE 213 H -0.01 0.34 -0.37 -0.55 8.25 7.66 2gwdA1 ILE 213 HA -0.06 0.11 0.57 -0.75 4.18 4.05 2gwdA1 ILE 213 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 2gwdA1 ILE 213 HG12 0.01 0.08 -0.01 -0.04 1.49 1.53 2gwdA1 ILE 213 HG13 -0.02 -0.07 -0.09 -0.04 1.21 0.99 2gwdA1 ILE 213 HG23 0.02 0.10 0.10 -0.04 0.93 1.11 2gwdA1 ILE 213 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2gwdA1 PRO 214 HA -0.01 -0.04 0.51 -0.51 4.44 4.39 2gwdA1 PRO 214 HB2 0.04 0.07 -0.06 -0.04 2.28 2.29 2gwdA1 PRO 214 HB3 0.03 -0.21 0.09 -0.04 2.02 1.89 2gwdA1 PRO 214 HG2 -0.03 0.28 -0.17 -0.04 2.03 2.07 2gwdA1 PRO 214 HG3 -0.06 -0.04 0.02 -0.04 2.03 1.90 2gwdA1 PRO 214 HD2 -0.02 0.16 0.22 -0.04 3.68 4.00 2gwdA1 PRO 214 HD3 -0.11 0.27 0.31 -0.04 3.65 4.09 2gwdA1 THR 215 H 0.01 0.06 0.19 -0.55 8.28 8.00 2gwdA1 THR 215 HA 0.02 0.37 0.99 -0.75 4.39 5.02 2gwdA1 THR 215 HB 0.02 0.00 0.06 -0.04 4.32 4.36 2gwdA1 THR 215 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 2gwdA1 MET 216 H 0.07 0.59 0.26 -0.55 8.47 8.85 2gwdA1 MET 216 HA 0.01 0.07 0.50 -0.75 4.52 4.34 2gwdA1 MET 216 HB2 0.23 -0.06 0.06 -0.04 2.15 2.35 2gwdA1 MET 216 HB3 0.09 -0.01 -0.05 -0.04 2.03 2.02 2gwdA1 MET 216 HG2 0.11 0.09 -0.19 -0.04 2.63 2.60 2gwdA1 MET 216 HG3 0.17 0.11 -0.07 -0.04 2.56 2.72 2gwdA1 MET 216 HE3 0.13 0.01 -0.51 -0.04 2.10 1.69 2gwdA1 PRO 217 HA -0.10 0.12 0.52 -0.51 4.44 4.48 2gwdA1 PRO 217 HB2 -0.20 -0.01 0.19 -0.04 2.28 2.22 2gwdA1 PRO 217 HB3 -0.23 0.03 0.11 -0.04 2.02 1.88 2gwdA1 PRO 217 HG2 -0.51 0.04 0.07 -0.04 2.03 1.58 2gwdA1 PRO 217 HG3 -1.15 0.00 0.08 -0.04 2.03 0.92 2gwdA1 PRO 217 HD2 -0.41 0.11 0.12 -0.04 3.68 3.45 2gwdA1 PRO 217 HD3 -0.51 0.12 0.20 -0.04 3.65 3.42 2gwdA1 LYS 218 H -0.03 0.61 -0.06 -0.55 8.42 8.38 2gwdA1 LYS 218 HA -0.12 0.18 0.89 -0.75 4.32 4.52 2gwdA1 LYS 218 HB2 -0.32 0.03 0.01 -0.04 1.87 1.55 2gwdA1 LYS 218 HB3 -0.45 -0.11 -0.01 -0.04 1.79 1.18 2gwdA1 LYS 218 HG2 -0.14 0.04 -0.10 -0.04 1.46 1.22 2gwdA1 LYS 218 HG3 -0.09 -0.03 -0.53 -0.04 1.46 0.77 2gwdA1 LYS 218 HD2 -0.04 0.07 -0.05 -0.04 1.69 1.62 2gwdA1 LYS 218 HD3 -0.06 0.05 -0.11 -0.04 1.68 1.52 2gwdA1 LYS 218 HE2 -0.90 -0.12 -0.05 -0.04 2.99 1.88 2gwdA1 LYS 218 HE3 -0.27 -0.05 -0.05 -0.04 2.99 2.59 2gwdA1 GLY 219 H -0.08 0.22 0.14 -0.55 8.43 8.17 2gwdA1 GLY 219 HA2 -0.03 0.11 0.24 -0.51 4.01 3.81 2gwdA1 GLY 219 HA3 -0.01 0.08 0.35 -0.51 4.01 3.91 2gwdA1 ARG 220 H -0.45 0.09 -0.15 -0.55 8.46 7.40 2gwdA1 ARG 220 HA -0.39 0.10 0.32 -0.75 4.34 3.62 2gwdA1 ARG 220 HB2 -1.61 0.06 -0.02 -0.04 1.90 0.29 2gwdA1 ARG 220 HB3 -2.00 -0.05 0.02 -0.04 1.80 -0.27 2gwdA1 ARG 220 HG2 -0.85 -0.10 -0.06 -0.04 1.67 0.62 2gwdA1 ARG 220 HG3 -0.37 0.09 -0.27 -0.04 1.67 1.08 2gwdA1 ARG 220 HD2 -1.12 -0.05 -0.07 -0.04 3.22 1.93 2gwdA1 ARG 220 HD3 -0.48 0.05 -0.08 -0.04 3.22 2.67 2gwdA1 TYR 221 H -0.26 0.11 -0.27 -0.55 8.29 7.31 2gwdA1 TYR 221 HA -0.04 0.09 0.62 -0.75 4.56 4.48 2gwdA1 TYR 221 HB2 -0.05 0.14 0.12 -0.04 3.06 3.23 2gwdA1 TYR 221 HB3 -0.03 0.03 0.07 -0.04 2.98 3.00 2gwdA1 TYR 221 HD2 -0.02 0.00 -0.10 -0.04 7.15 6.99 2gwdA1 TYR 221 HE2 0.02 0.15 -0.18 -0.04 6.85 6.80 2gwdA1 ASP 222 H 0.03 0.38 -0.10 -0.55 8.40 8.16 2gwdA1 ASP 222 HA 0.04 0.06 0.49 -0.75 4.63 4.46 2gwdA1 ASP 222 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 2gwdA1 ASP 222 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 2gwdA1 ILE 223 H 0.03 0.49 -0.13 -0.55 8.25 8.10 2gwdA1 ILE 223 HA 0.06 0.02 0.46 -0.75 4.18 3.97 2gwdA1 ILE 223 HB 0.14 0.11 0.10 -0.04 1.89 2.20 2gwdA1 ILE 223 HG12 0.09 -0.06 0.00 -0.04 1.49 1.48 2gwdA1 ILE 223 HG13 0.05 0.09 0.05 -0.04 1.21 1.36 2gwdA1 ILE 223 HG23 0.14 0.00 -0.10 -0.04 0.93 0.93 2gwdA1 ILE 223 HD13 0.15 0.02 -0.34 -0.04 0.88 0.66 2gwdA1 MET 224 H 0.04 0.39 -0.22 -0.55 8.47 8.14 2gwdA1 MET 224 HA -0.19 0.03 0.41 -0.75 4.52 4.02 2gwdA1 MET 224 HB2 0.04 0.04 0.20 -0.04 2.15 2.39 2gwdA1 MET 224 HB3 -0.09 -0.02 -0.01 -0.04 2.03 1.87 2gwdA1 MET 224 HG2 -0.99 -0.01 0.01 -0.04 2.63 1.59 2gwdA1 MET 224 HG3 -0.04 0.08 0.05 -0.04 2.56 2.60 2gwdA1 MET 224 HE3 0.17 0.01 -0.04 -0.04 2.10 2.19 2gwdA1 ARG 225 H 0.03 0.63 -0.10 -0.55 8.46 8.46 2gwdA1 ARG 225 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 2gwdA1 ARG 225 HB2 0.02 0.09 0.20 -0.04 1.90 2.18 2gwdA1 ARG 225 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 2gwdA1 ARG 225 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 2gwdA1 ARG 225 HG3 -0.01 0.05 0.07 -0.04 1.67 1.74 2gwdA1 ARG 225 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2gwdA1 ARG 225 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.08 2gwdA1 ASN 226 H 0.04 0.41 -0.25 -0.55 8.53 8.19 2gwdA1 ASN 226 HA 0.03 0.02 0.44 -0.75 4.76 4.50 2gwdA1 ASN 226 HB2 0.04 0.01 0.12 -0.04 2.88 3.01 2gwdA1 ASN 226 HB3 0.07 0.12 0.13 -0.04 2.79 3.08 2gwdA1 ASN 226 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 2gwdA1 ASN 226 HD22 0.03 -0.00 0.07 -0.04 7.74 7.79 2gwdA1 TYR 227 H 0.14 0.32 -0.26 -0.55 8.29 7.94 2gwdA1 TYR 227 HA 0.03 0.04 0.49 -0.75 4.56 4.35 2gwdA1 TYR 227 HB2 0.02 0.02 0.11 -0.04 3.06 3.17 2gwdA1 TYR 227 HB3 -0.05 0.08 0.14 -0.04 2.98 3.12 2gwdA1 TYR 227 HD2 0.12 0.02 -0.06 -0.04 7.15 7.19 2gwdA1 TYR 227 HE2 0.15 -0.01 -0.03 -0.04 6.85 6.92 2gwdA1 MET 228 H 0.05 0.54 -0.04 -0.55 8.47 8.48 2gwdA1 MET 228 HA -0.01 0.02 0.32 -0.75 4.52 4.09 2gwdA1 MET 228 HB2 -0.01 0.18 0.11 -0.04 2.15 2.38 2gwdA1 MET 228 HB3 -0.03 -0.23 -0.06 -0.04 2.03 1.67 2gwdA1 MET 228 HG2 0.02 0.23 -0.05 -0.04 2.63 2.78 2gwdA1 MET 228 HG3 -0.04 -0.05 -0.30 -0.04 2.56 2.12 2gwdA1 MET 228 HE3 0.13 0.01 -0.07 -0.04 2.10 2.13 2gwdA1 PRO 229 HA -0.04 0.18 0.47 -0.51 4.44 4.53 2gwdA1 PRO 229 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 2gwdA1 PRO 229 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.05 2gwdA1 PRO 229 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2gwdA1 PRO 229 HG3 -0.02 -0.07 0.08 -0.04 2.03 1.98 2gwdA1 PRO 229 HD2 -0.02 0.32 -0.47 -0.04 3.68 3.46 2gwdA1 PRO 229 HD3 -0.01 0.18 0.07 -0.04 3.65 3.84 2gwdA1 LYS 230 H -0.18 0.53 -0.47 -0.55 8.42 7.75 2gwdA1 LYS 230 HA -0.09 0.03 0.52 -0.75 4.32 4.02 2gwdA1 LYS 230 HB2 -0.48 0.17 0.13 -0.04 1.87 1.65 2gwdA1 LYS 230 HB3 -0.16 -0.10 0.14 -0.04 1.79 1.63 2gwdA1 LYS 230 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.33 2gwdA1 LYS 230 HG3 -0.08 0.09 0.07 -0.04 1.46 1.49 2gwdA1 LYS 230 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 2gwdA1 LYS 230 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 2gwdA1 LYS 230 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2gwdA1 LYS 230 HE3 0.05 0.22 -0.02 -0.04 2.99 3.20 2gwdA1 VAL 231 H -0.16 0.55 -0.08 -0.55 8.24 8.00 2gwdA1 VAL 231 HA -0.07 0.12 0.93 -0.75 4.13 4.36 2gwdA1 VAL 231 HB 0.01 -0.22 0.22 -0.04 2.12 2.08 2gwdA1 VAL 231 HG13 -0.24 -0.01 -0.13 -0.04 0.97 0.55 2gwdA1 VAL 231 HG23 -0.08 0.10 0.05 -0.04 0.95 0.99 2gwdA1 GLY 232 H -0.06 0.39 0.13 -0.55 8.43 8.35 2gwdA1 GLY 232 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 2gwdA1 GLY 232 HA3 -0.02 0.13 0.33 -0.51 4.01 3.94 2gwdA1 SER 233 H -0.03 0.17 0.23 -0.55 8.46 8.29 2gwdA1 SER 233 HA -0.03 0.24 0.96 -0.75 4.49 4.91 2gwdA1 SER 233 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.04 2gwdA1 SER 233 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2gwdA1 LEU 234 H -0.06 0.51 0.16 -0.55 8.37 8.43 2gwdA1 LEU 234 HA -0.05 0.18 0.81 -0.75 4.35 4.53 2gwdA1 LEU 234 HB2 -0.13 0.14 -0.02 -0.04 1.64 1.59 2gwdA1 LEU 234 HB3 -0.13 -0.06 0.11 -0.04 1.64 1.53 2gwdA1 LEU 234 HG -0.07 -0.06 -0.10 -0.04 1.64 1.37 2gwdA1 LEU 234 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.65 2gwdA1 LEU 234 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 2gwdA1 GLY 235 H -0.07 0.25 -0.08 -0.55 8.43 7.98 2gwdA1 GLY 235 HA2 -0.22 0.07 0.35 -0.51 4.01 3.71 2gwdA1 GLY 235 HA3 -0.09 0.20 0.32 -0.51 4.01 3.93 2gwdA1 LEU 236 H -0.06 0.17 -0.19 -0.55 8.37 7.75 2gwdA1 LEU 236 HA -0.07 0.11 0.56 -0.75 4.35 4.19 2gwdA1 LEU 236 HB2 -0.03 0.02 -0.00 -0.04 1.64 1.59 2gwdA1 LEU 236 HB3 -0.03 0.03 0.00 -0.04 1.64 1.60 2gwdA1 LEU 236 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 2gwdA1 LEU 236 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 2gwdA1 LEU 236 HD23 -0.03 0.08 0.08 -0.04 0.89 0.98 2gwdA1 ASP 237 H -0.05 0.18 -0.41 -0.55 8.40 7.56 2gwdA1 ASP 237 HA 0.02 0.06 0.57 -0.75 4.63 4.53 2gwdA1 ASP 237 HB2 -0.00 0.22 0.10 -0.04 2.71 2.98 2gwdA1 ASP 237 HB3 0.27 0.00 -0.03 -0.04 2.70 2.90 2gwdA1 MET 238 H -0.21 0.36 -0.10 -0.55 8.47 7.97 2gwdA1 MET 238 HA -0.34 0.04 0.46 -0.75 4.52 3.93 2gwdA1 MET 238 HB2 -0.74 -0.01 0.01 -0.04 2.15 1.36 2gwdA1 MET 238 HB3 -0.49 0.20 0.17 -0.04 2.03 1.86 2gwdA1 MET 238 HG2 -1.21 -0.02 -0.05 -0.04 2.63 1.31 2gwdA1 MET 238 HG3 -2.57 -0.00 -0.07 -0.04 2.56 -0.13 2gwdA1 MET 238 HE3 -0.44 -0.01 -0.07 -0.04 2.10 1.54 2gwdA1 MET 239 H -0.19 0.45 -0.20 -0.55 8.47 7.98 2gwdA1 MET 239 HA -0.20 0.03 0.21 -0.75 4.52 3.80 2gwdA1 MET 239 HB2 -0.12 0.07 0.17 -0.04 2.15 2.23 2gwdA1 MET 239 HB3 -0.19 -0.08 0.00 -0.04 2.03 1.73 2gwdA1 MET 239 HG2 -0.18 -0.03 0.00 -0.04 2.63 2.38 2gwdA1 MET 239 HG3 -0.16 0.21 0.06 -0.04 2.56 2.63 2gwdA1 MET 239 HE3 -0.13 0.01 0.03 -0.04 2.10 1.97 2gwdA1 LEU 240 H -0.07 0.42 -0.14 -0.55 8.37 8.03 2gwdA1 LEU 240 HA -0.03 -0.01 0.53 -0.75 4.35 4.08 2gwdA1 LEU 240 HB2 -0.02 0.00 0.10 -0.04 1.64 1.67 2gwdA1 LEU 240 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 2gwdA1 LEU 240 HG -0.05 0.01 0.06 -0.04 1.64 1.61 2gwdA1 LEU 240 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2gwdA1 LEU 240 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.61 2gwdA1 ARG 241 H -0.01 0.47 -0.11 -0.55 8.46 8.26 2gwdA1 ARG 241 HA 0.02 0.18 0.86 -0.75 4.34 4.63 2gwdA1 ARG 241 HB2 -0.10 0.05 0.12 -0.04 1.90 1.92 2gwdA1 ARG 241 HB3 -0.99 -0.11 0.20 -0.04 1.80 0.86 2gwdA1 ARG 241 HG2 -0.16 0.10 -0.16 -0.04 1.67 1.41 2gwdA1 ARG 241 HG3 -0.07 -0.05 -0.20 -0.04 1.67 1.31 2gwdA1 ARG 241 HD2 -0.45 0.04 0.01 -0.04 3.22 2.78 2gwdA1 ARG 241 HD3 -0.07 0.09 -0.28 -0.04 3.22 2.92 2gwdA1 THR 242 H 0.08 0.29 0.01 -0.55 8.28 8.11 2gwdA1 THR 242 HA 0.32 0.27 1.22 -0.75 4.39 5.44 2gwdA1 THR 242 HB 0.19 0.01 0.13 -0.04 4.32 4.61 2gwdA1 THR 242 HG23 0.17 0.02 -0.08 -0.04 1.22 1.29 2gwdA1 CYS 243 H 0.15 0.53 0.26 -0.55 8.50 8.90 2gwdA1 CYS 243 HA -0.07 0.08 0.68 -0.75 4.58 4.52 2gwdA1 CYS 243 HB2 -0.17 0.30 0.14 -0.04 2.97 3.20 2gwdA1 CYS 243 HB3 -0.07 0.09 -0.08 -0.04 2.97 2.87 2gwdA1 THR 244 H 0.04 0.13 0.11 -0.55 8.28 8.01 2gwdA1 THR 244 HA 0.10 0.22 0.95 -0.75 4.39 4.90 2gwdA1 THR 244 HB 0.12 0.00 -0.13 -0.04 4.32 4.28 2gwdA1 THR 244 HG23 0.05 -0.03 -0.25 -0.04 1.22 0.95 2gwdA1 VAL 245 H 0.04 0.43 -0.11 -0.55 8.24 8.05 2gwdA1 VAL 245 HA 0.08 0.22 0.66 -0.75 4.13 4.34 2gwdA1 VAL 245 HB 0.10 -0.07 0.15 -0.04 2.12 2.27 2gwdA1 VAL 245 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.78 2gwdA1 VAL 245 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2gwdA1 GLN 246 H 0.01 0.78 0.30 -0.55 8.47 9.01 2gwdA1 GLN 246 HA -0.05 0.19 0.90 -0.75 4.36 4.65 2gwdA1 GLN 246 HB2 -0.08 0.12 0.12 -0.04 2.15 2.26 2gwdA1 GLN 246 HB3 -0.04 -0.01 -0.13 -0.04 2.02 1.80 2gwdA1 GLN 246 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.24 2gwdA1 GLN 246 HG3 -0.04 -0.07 -0.30 -0.04 2.39 1.94 2gwdA1 GLN 246 HE21 0.02 0.03 -0.19 -0.04 6.97 6.80 2gwdA1 GLN 246 HE22 -0.02 -0.04 -0.25 -0.04 7.69 7.34 2gwdA1 VAL 247 H -0.11 0.34 0.31 -0.55 8.24 8.23 2gwdA1 VAL 247 HA -0.08 0.30 1.04 -0.75 4.13 4.64 2gwdA1 VAL 247 HB 0.01 -0.01 -0.14 -0.04 2.12 1.93 2gwdA1 VAL 247 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.89 2gwdA1 VAL 247 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.78 2gwdA1 ASN 248 H -0.15 0.89 0.41 -0.55 8.53 9.13 2gwdA1 ASN 248 HA -0.13 0.33 0.97 -0.75 4.76 5.18 2gwdA1 ASN 248 HB2 -0.40 -0.09 0.11 -0.04 2.88 2.46 2gwdA1 ASN 248 HB3 -0.72 -0.01 -0.09 -0.04 2.79 1.93 2gwdA1 ASN 248 HD21 -0.10 0.00 -0.21 -0.04 7.03 6.68 2gwdA1 ASN 248 HD22 -0.40 -0.00 -0.16 -0.04 7.74 7.13 2gwdA1 LEU 249 H -0.11 0.67 0.39 -0.55 8.37 8.77 2gwdA1 LEU 249 HA -0.11 0.30 1.00 -0.75 4.35 4.79 2gwdA1 LEU 249 HB2 -0.22 0.01 -0.02 -0.04 1.64 1.37 2gwdA1 LEU 249 HB3 -0.28 0.03 0.05 -0.04 1.64 1.40 2gwdA1 LEU 249 HG -0.23 -0.10 -0.56 -0.04 1.64 0.70 2gwdA1 LEU 249 HD13 -0.29 -0.01 -0.21 -0.04 0.93 0.39 2gwdA1 LEU 249 HD23 -0.53 0.05 -0.01 -0.04 0.89 0.36 2gwdA1 ASP 250 H -0.00 0.19 0.23 -0.55 8.40 8.27 2gwdA1 ASP 250 HA -0.48 0.16 0.84 -0.75 4.63 4.40 2gwdA1 ASP 250 HB2 -0.39 -0.06 0.11 -0.04 2.71 2.33 2gwdA1 ASP 250 HB3 -0.30 0.13 0.09 -0.04 2.70 2.58 2gwdA1 PHE 251 H -1.04 0.37 0.21 -0.55 8.34 7.32 2gwdA1 PHE 251 HA -0.38 0.17 0.74 -0.75 4.62 4.41 2gwdA1 PHE 251 HB2 -0.03 -0.19 -0.02 -0.04 3.15 2.88 2gwdA1 PHE 251 HB3 -0.15 0.11 -0.13 -0.04 3.06 2.84 2gwdA1 PHE 251 HD2 -0.00 -0.06 -0.30 -0.04 7.28 6.88 2gwdA1 PHE 251 HE2 0.02 -0.01 -0.34 -0.04 7.38 7.01 2gwdA1 PHE 251 HZ 0.03 0.17 -0.18 -0.04 7.32 7.30 2gwdA1 SER 252 H 0.32 0.07 0.16 -0.55 8.46 8.46 2gwdA1 SER 252 HA 0.35 0.34 0.77 -0.75 4.49 5.19 2gwdA1 SER 252 HB2 0.23 -0.05 0.06 -0.04 3.95 4.14 2gwdA1 SER 252 HB3 0.61 0.10 0.07 -0.04 3.93 4.67 2gwdA1 SER 253 H 0.31 0.20 0.06 -0.55 8.46 8.47 2gwdA1 SER 253 HA 0.22 0.24 0.57 -0.75 4.49 4.76 2gwdA1 SER 253 HB2 0.09 -0.05 0.15 -0.04 3.95 4.11 2gwdA1 SER 253 HB3 0.12 0.29 -0.23 -0.04 3.93 4.08 2gwdA1 GLU 254 H 0.12 0.24 0.17 -0.55 8.60 8.58 2gwdA1 GLU 254 HA -0.57 0.13 0.43 -0.75 4.29 3.53 2gwdA1 GLU 254 HB2 0.13 0.06 0.17 -0.04 2.09 2.41 2gwdA1 GLU 254 HB3 -0.06 0.03 0.16 -0.04 1.99 2.08 2gwdA1 GLU 254 HG2 -0.38 0.11 -0.05 -0.04 2.34 1.97 2gwdA1 GLU 254 HG3 -1.03 -0.05 0.13 -0.04 2.34 1.35 2gwdA1 ALA 255 H -0.03 0.10 -0.05 -0.55 8.40 7.88 2gwdA1 ALA 255 HA -0.07 0.15 0.38 -0.75 4.34 4.05 2gwdA1 ALA 255 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2gwdA1 ASP 256 H 0.03 0.01 -0.26 -0.55 8.40 7.64 2gwdA1 ASP 256 HA 0.04 0.11 0.48 -0.75 4.63 4.50 2gwdA1 ASP 256 HB2 0.15 0.02 0.10 -0.04 2.71 2.93 2gwdA1 ASP 256 HB3 0.16 -0.13 0.16 -0.04 2.70 2.85 2gwdA1 MET 257 H -0.15 0.47 -0.19 -0.55 8.47 8.06 2gwdA1 MET 257 HA -0.20 0.05 0.37 -0.75 4.52 3.99 2gwdA1 MET 257 HB2 -1.13 -0.00 0.02 -0.04 2.15 1.00 2gwdA1 MET 257 HB3 -0.73 0.04 0.17 -0.04 2.03 1.46 2gwdA1 MET 257 HG2 -0.64 0.01 -0.07 -0.04 2.63 1.89 2gwdA1 MET 257 HG3 -1.01 0.03 -0.11 -0.04 2.56 1.43 2gwdA1 MET 257 HE3 -1.07 -0.02 -0.14 -0.04 2.10 0.83 2gwdA1 ILE 258 H -0.19 0.57 -0.10 -0.55 8.25 7.99 2gwdA1 ILE 258 HA 0.14 0.02 0.32 -0.75 4.18 3.90 2gwdA1 ILE 258 HB -0.07 0.10 0.16 -0.04 1.89 2.04 2gwdA1 ILE 258 HG12 -0.15 0.00 -0.14 -0.04 1.49 1.16 2gwdA1 ILE 258 HG13 -0.31 -0.02 0.04 -0.04 1.21 0.87 2gwdA1 ILE 258 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 2gwdA1 ILE 258 HD13 -0.16 -0.04 -0.02 -0.04 0.88 0.62 2gwdA1 ARG 259 H -0.04 0.41 -0.19 -0.55 8.46 8.09 2gwdA1 ARG 259 HA -0.04 0.06 0.43 -0.75 4.34 4.04 2gwdA1 ARG 259 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 2gwdA1 ARG 259 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 2gwdA1 ARG 259 HG2 -0.01 -0.00 0.00 -0.04 1.67 1.62 2gwdA1 ARG 259 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 2gwdA1 ARG 259 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 2gwdA1 ARG 259 HD3 0.02 -0.06 -0.17 -0.04 3.22 2.96 2gwdA1 LYS 260 H -0.03 0.58 -0.07 -0.55 8.42 8.34 2gwdA1 LYS 260 HA -0.02 0.03 0.42 -0.75 4.32 3.99 2gwdA1 LYS 260 HB2 -0.06 0.06 0.09 -0.04 1.87 1.92 2gwdA1 LYS 260 HB3 -0.09 -0.03 -0.05 -0.04 1.79 1.57 2gwdA1 LYS 260 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2gwdA1 LYS 260 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.48 2gwdA1 LYS 260 HD2 -0.06 -0.12 -0.06 -0.04 1.69 1.40 2gwdA1 LYS 260 HD3 -0.12 0.01 -0.08 -0.04 1.68 1.45 2gwdA1 LYS 260 HE2 -0.16 0.18 0.02 -0.04 2.99 2.99 2gwdA1 LYS 260 HE3 -0.10 -0.10 0.06 -0.04 2.99 2.81 2gwdA1 PHE 261 H 0.03 0.57 -0.23 -0.55 8.34 8.15 2gwdA1 PHE 261 HA -0.21 0.01 0.33 -0.75 4.62 3.99 2gwdA1 PHE 261 HB2 -0.16 0.24 0.09 -0.04 3.15 3.28 2gwdA1 PHE 261 HB3 -0.32 0.07 -0.01 -0.04 3.06 2.77 2gwdA1 PHE 261 HD2 -0.15 -0.04 -0.07 -0.04 7.28 6.98 2gwdA1 PHE 261 HE2 -0.24 0.01 -0.09 -0.04 7.38 7.02 2gwdA1 PHE 261 HZ -0.00 0.04 -0.08 -0.04 7.32 7.23 2gwdA1 ARG 262 H -0.12 0.51 -0.19 -0.55 8.46 8.11 2gwdA1 ARG 262 HA -0.63 0.03 0.42 -0.75 4.34 3.40 2gwdA1 ARG 262 HB2 -0.16 0.08 0.11 -0.04 1.90 1.89 2gwdA1 ARG 262 HB3 -0.22 -0.02 -0.01 -0.04 1.80 1.50 2gwdA1 ARG 262 HG2 -1.25 -0.07 -0.15 -0.04 1.67 0.17 2gwdA1 ARG 262 HG3 -0.44 0.12 0.04 -0.04 1.67 1.35 2gwdA1 ARG 262 HD2 -0.13 -0.04 -0.09 -0.04 3.22 2.92 2gwdA1 ARG 262 HD3 -0.13 -0.04 -0.02 -0.04 3.22 2.99 2gwdA1 ALA 263 H -0.03 0.56 -0.13 -0.55 8.40 8.26 2gwdA1 ALA 263 HA 0.04 0.03 0.43 -0.75 4.34 4.09 2gwdA1 ALA 263 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2gwdA1 GLY 264 H -0.02 0.66 -0.23 -0.55 8.43 8.30 2gwdA1 GLY 264 HA2 -0.09 -0.04 0.23 -0.51 4.01 3.60 2gwdA1 GLY 264 HA3 -0.25 0.09 0.23 -0.51 4.01 3.57 2gwdA1 LEU 265 H 0.05 0.54 -0.22 -0.55 8.37 8.20 2gwdA1 LEU 265 HA 0.08 0.01 0.45 -0.75 4.35 4.14 2gwdA1 LEU 265 HB2 0.13 0.07 0.14 -0.04 1.64 1.95 2gwdA1 LEU 265 HB3 0.24 -0.01 -0.03 -0.04 1.64 1.80 2gwdA1 LEU 265 HG 0.16 0.04 0.01 -0.04 1.64 1.81 2gwdA1 LEU 265 HD13 -0.31 0.03 -0.06 -0.04 0.93 0.55 2gwdA1 LEU 265 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 2gwdA1 ALA 266 H 0.27 0.53 -0.13 -0.55 8.40 8.53 2gwdA1 ALA 266 HA 0.28 -0.01 0.40 -0.75 4.34 4.26 2gwdA1 ALA 266 HB3 0.12 0.01 0.10 -0.04 1.41 1.61 2gwdA1 LEU 267 H 0.26 0.53 -0.28 -0.55 8.37 8.34 2gwdA1 LEU 267 HA 0.29 0.07 0.67 -0.75 4.35 4.63 2gwdA1 LEU 267 HB2 0.51 0.17 0.00 -0.04 1.64 2.29 2gwdA1 LEU 267 HB3 0.26 -0.14 0.04 -0.04 1.64 1.76 2gwdA1 LEU 267 HG 0.09 0.15 -0.02 -0.04 1.64 1.82 2gwdA1 LEU 267 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2gwdA1 LEU 267 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 2gwdA1 GLN 268 H 0.28 0.40 -0.41 -0.55 8.47 8.19 2gwdA1 GLN 268 HA 0.53 -0.06 0.29 -0.75 4.36 4.36 2gwdA1 GLN 268 HB2 0.11 0.25 0.20 -0.04 2.15 2.67 2gwdA1 GLN 268 HB3 0.12 0.02 0.05 -0.04 2.02 2.16 2gwdA1 GLN 268 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 2gwdA1 GLN 268 HG3 0.10 -0.11 -0.01 -0.04 2.39 2.33 2gwdA1 GLN 268 HE21 -0.85 -0.14 0.02 -0.04 6.97 5.96 2gwdA1 GLN 268 HE22 -0.11 0.58 0.06 -0.04 7.69 8.18 2gwdA1 PRO 269 HA 0.09 0.06 0.49 -0.51 4.44 4.56 2gwdA1 PRO 269 HB2 0.02 0.02 -0.13 -0.04 2.28 2.16 2gwdA1 PRO 269 HB3 0.03 0.08 -0.20 -0.04 2.02 1.89 2gwdA1 PRO 269 HG2 0.06 0.08 0.01 -0.04 2.03 2.13 2gwdA1 PRO 269 HG3 0.07 0.01 0.00 -0.04 2.03 2.08 2gwdA1 PRO 269 HD2 0.19 0.27 -0.24 -0.04 3.68 3.85 2gwdA1 PRO 269 HD3 0.15 0.24 0.07 -0.04 3.65 4.06 2gwdA1 ILE 270 H 0.16 0.35 -0.38 -0.55 8.25 7.83 2gwdA1 ILE 270 HA 0.03 0.03 0.51 -0.75 4.18 4.00 2gwdA1 ILE 270 HB 0.19 0.22 0.10 -0.04 1.89 2.36 2gwdA1 ILE 270 HG12 0.14 0.02 0.00 -0.04 1.49 1.62 2gwdA1 ILE 270 HG13 0.20 0.01 -0.02 -0.04 1.21 1.36 2gwdA1 ILE 270 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.81 2gwdA1 ILE 270 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 2gwdA1 ALA 271 H 0.18 0.49 -0.05 -0.55 8.40 8.47 2gwdA1 ALA 271 HA -0.28 -0.00 0.45 -0.75 4.34 3.76 2gwdA1 ALA 271 HB3 0.19 0.04 0.03 -0.04 1.41 1.63 2gwdA1 THR 272 H 0.12 0.60 -0.13 -0.55 8.28 8.32 2gwdA1 THR 272 HA 0.11 0.06 0.31 -0.75 4.39 4.12 2gwdA1 THR 272 HB 0.08 0.04 0.13 -0.04 4.32 4.53 2gwdA1 THR 272 HG23 0.09 -0.03 -0.06 -0.04 1.22 1.18 2gwdA1 ALA 273 H 0.04 0.51 -0.31 -0.55 8.40 8.09 2gwdA1 ALA 273 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 2gwdA1 ALA 273 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2gwdA1 LEU 274 H -0.05 0.53 -0.18 -0.55 8.37 8.12 2gwdA1 LEU 274 HA -0.18 -0.02 0.30 -0.75 4.35 3.69 2gwdA1 LEU 274 HB2 -0.25 0.09 0.10 -0.04 1.64 1.53 2gwdA1 LEU 274 HB3 -0.53 -0.06 0.01 -0.04 1.64 1.02 2gwdA1 LEU 274 HG -0.22 0.20 -0.04 -0.04 1.64 1.54 2gwdA1 LEU 274 HD13 -0.30 -0.02 -0.04 -0.04 0.93 0.52 2gwdA1 LEU 274 HD23 -0.11 -0.05 -0.08 -0.04 0.89 0.62 2gwdA1 PHE 275 H 0.14 0.47 -0.29 -0.55 8.34 8.10 2gwdA1 PHE 275 HA -0.06 0.15 0.80 -0.75 4.62 4.76 2gwdA1 PHE 275 HB2 -0.03 0.06 0.06 -0.04 3.15 3.20 2gwdA1 PHE 275 HB3 -0.00 0.07 0.13 -0.04 3.06 3.22 2gwdA1 PHE 275 HD2 -0.14 0.17 -0.00 -0.04 7.28 7.26 2gwdA1 PHE 275 HE2 -0.36 -0.01 -0.03 -0.04 7.38 6.94 2gwdA1 PHE 275 HZ -0.13 -0.04 -0.36 -0.04 7.32 6.74 2gwdA1 ALA 276 H 0.02 0.28 -0.32 -0.55 8.40 7.84 2gwdA1 ALA 276 HA 0.07 -0.08 0.42 -0.75 4.34 4.00 2gwdA1 ALA 276 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 2gwdA1 ASN 277 H 0.06 0.02 0.25 -0.55 8.53 8.32 2gwdA1 ASN 277 HA 0.01 0.02 0.78 -0.75 4.76 4.81 2gwdA1 ASN 277 HB2 0.07 0.22 -0.34 -0.04 2.88 2.79 2gwdA1 ASN 277 HB3 0.11 0.03 0.17 -0.04 2.79 3.06 2gwdA1 ASN 277 HD21 0.08 0.09 0.26 -0.04 7.03 7.42 2gwdA1 ASN 277 HD22 0.11 0.59 0.29 -0.04 7.74 8.70 2gwdA1 SER 278 H -0.01 0.57 0.23 -0.55 8.46 8.71 2gwdA1 SER 278 HA 0.07 0.20 0.70 -0.75 4.49 4.71 2gwdA1 SER 278 HB2 0.15 0.07 0.16 -0.04 3.95 4.29 2gwdA1 SER 278 HB3 0.20 0.00 0.10 -0.04 3.93 4.19 2gwdA1 PRO 279 HA -0.15 0.17 0.66 -0.51 4.44 4.61 2gwdA1 PRO 279 HB2 -0.54 -0.03 0.13 -0.04 2.28 1.80 2gwdA1 PRO 279 HB3 -0.27 0.07 0.18 -0.04 2.02 1.96 2gwdA1 PRO 279 HG2 -1.58 0.04 -0.04 -0.04 2.03 0.41 2gwdA1 PRO 279 HG3 -0.44 0.12 0.15 -0.04 2.03 1.82 2gwdA1 PRO 279 HD2 -0.32 0.15 0.07 -0.04 3.68 3.53 2gwdA1 PRO 279 HD3 -0.17 -0.02 0.06 -0.04 3.65 3.48 2gwdA1 PHE 280 H -0.07 0.12 -0.21 -0.55 8.34 7.63 2gwdA1 PHE 280 HA -0.05 0.29 0.95 -0.75 4.62 5.05 2gwdA1 PHE 280 HB2 0.03 -0.06 0.03 -0.04 3.15 3.11 2gwdA1 PHE 280 HB3 -0.02 0.10 -0.10 -0.04 3.06 3.00 2gwdA1 PHE 280 HD2 -0.13 0.05 -0.27 -0.04 7.28 6.89 2gwdA1 PHE 280 HE2 -0.16 0.00 -0.12 -0.04 7.38 7.06 2gwdA1 PHE 280 HZ 0.11 0.06 -0.31 -0.04 7.32 7.15 2gwdA1 THR 281 H 0.14 0.71 0.16 -0.55 8.28 8.74 2gwdA1 THR 281 HA 0.35 0.20 0.55 -0.75 4.39 4.74 2gwdA1 THR 281 HB 0.06 0.02 -0.00 -0.04 4.32 4.36 2gwdA1 THR 281 HG23 0.16 -0.00 -0.18 -0.04 1.22 1.16 2gwdA1 GLU 282 H 0.10 0.19 -0.30 -0.55 8.60 8.05 2gwdA1 GLU 282 HA -0.06 0.31 0.04 -0.75 4.29 3.83 2gwdA1 GLU 282 HB2 0.04 0.05 -0.24 -0.04 2.09 1.90 2gwdA1 GLU 282 HB3 0.01 -0.01 0.12 -0.04 1.99 2.06 2gwdA1 GLU 282 HG2 0.06 -0.05 -0.27 -0.04 2.34 2.03 2gwdA1 GLU 282 HG3 0.09 0.04 -0.25 -0.04 2.34 2.19 2gwdA1 GLY 283 H -0.04 0.58 -0.06 -0.55 8.43 8.36 2gwdA1 GLY 283 HA2 -0.10 -0.14 0.32 -0.51 4.01 3.58 2gwdA1 GLY 283 HA3 -0.08 0.08 0.45 -0.51 4.01 3.96 2gwdA1 LYS 284 H 0.04 0.45 -0.32 -0.55 8.42 8.03 2gwdA1 LYS 284 HA 0.05 0.17 0.81 -0.75 4.32 4.60 2gwdA1 LYS 284 HB2 0.05 0.06 -0.03 -0.04 1.87 1.90 2gwdA1 LYS 284 HB3 0.05 0.07 0.06 -0.04 1.79 1.92 2gwdA1 LYS 284 HG2 0.12 -0.00 0.04 -0.04 1.46 1.58 2gwdA1 LYS 284 HG3 0.07 0.04 -0.42 -0.04 1.46 1.12 2gwdA1 LYS 284 HD2 0.04 0.02 -0.03 -0.04 1.69 1.67 2gwdA1 LYS 284 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.64 2gwdA1 LYS 284 HE2 0.03 -0.07 0.00 -0.04 2.99 2.91 2gwdA1 LYS 284 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 2gwdA1 PRO 285 HA 0.01 0.28 0.77 -0.51 4.44 4.99 2gwdA1 PRO 285 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.25 2gwdA1 PRO 285 HB3 -0.09 0.02 0.15 -0.04 2.02 2.05 2gwdA1 PRO 285 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 2gwdA1 PRO 285 HG3 -0.37 0.03 0.04 -0.04 2.03 1.69 2gwdA1 PRO 285 HD2 0.03 0.10 0.21 -0.04 3.68 3.97 2gwdA1 PRO 285 HD3 -0.23 0.17 0.17 -0.04 3.65 3.72 2gwdA1 ASN 286 H -0.03 0.56 0.31 -0.55 8.53 8.83 2gwdA1 ASN 286 HA 0.03 0.23 0.77 -0.75 4.76 5.04 2gwdA1 ASN 286 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 2gwdA1 ASN 286 HB3 0.00 0.01 -0.11 -0.04 2.79 2.65 2gwdA1 ASN 286 HD21 -0.12 0.11 -0.37 -0.04 7.03 6.61 2gwdA1 ASN 286 HD22 -0.14 0.06 -0.57 -0.04 7.74 7.05 2gwdA1 GLY 287 H -0.04 0.11 -0.07 -0.55 8.43 7.89 2gwdA1 GLY 287 HA2 -0.12 0.01 0.27 -0.51 4.01 3.65 2gwdA1 GLY 287 HA3 -0.13 0.13 0.57 -0.51 4.01 4.08 2gwdA1 PHE 288 H 0.07 0.03 -0.11 -0.55 8.34 7.77 2gwdA1 PHE 288 HA -0.11 0.27 0.94 -0.75 4.62 4.96 2gwdA1 PHE 288 HB2 -0.15 -0.05 -0.15 -0.04 3.15 2.76 2gwdA1 PHE 288 HB3 -0.11 -0.07 -0.24 -0.04 3.06 2.59 2gwdA1 PHE 288 HD2 -0.15 0.05 -0.39 -0.04 7.28 6.75 2gwdA1 PHE 288 HE2 -0.32 0.03 -0.08 -0.04 7.38 6.97 2gwdA1 PHE 288 HZ -0.82 -0.01 -0.06 -0.04 7.32 6.38 2gwdA1 LEU 289 H 0.06 0.80 0.32 -0.55 8.37 9.01 2gwdA1 LEU 289 HA -0.06 0.11 0.79 -0.75 4.35 4.43 2gwdA1 LEU 289 HB2 0.00 0.07 -0.02 -0.04 1.64 1.65 2gwdA1 LEU 289 HB3 -0.03 -0.14 -0.03 -0.04 1.64 1.40 2gwdA1 LEU 289 HG -0.06 0.39 -0.15 -0.04 1.64 1.78 2gwdA1 LEU 289 HD13 -0.05 -0.04 -0.20 -0.04 0.93 0.59 2gwdA1 LEU 289 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.63 2gwdA1 SER 290 H 0.11 0.46 0.18 -0.55 8.46 8.66 2gwdA1 SER 290 HA 0.05 0.06 0.79 -0.75 4.49 4.63 2gwdA1 SER 290 HB2 0.07 0.06 0.09 -0.04 3.95 4.14 2gwdA1 SER 290 HB3 0.10 0.06 0.22 -0.04 3.93 4.27 2gwdA1 MET 291 H -0.04 0.60 -0.12 -0.55 8.47 8.36 2gwdA1 MET 291 HA -0.45 0.07 0.51 -0.75 4.52 3.89 2gwdA1 MET 291 HB2 -0.27 0.05 0.01 -0.04 2.15 1.90 2gwdA1 MET 291 HB3 -0.38 0.04 0.02 -0.04 2.03 1.66 2gwdA1 MET 291 HG2 -0.81 0.06 -0.12 -0.04 2.63 1.71 2gwdA1 MET 291 HG3 -0.93 -0.01 -0.22 -0.04 2.56 1.36 2gwdA1 MET 291 HE3 -0.28 0.00 -0.08 -0.04 2.10 1.71 2gwdA1 ARG 292 H 0.03 0.07 -0.18 -0.55 8.46 7.83 2gwdA1 ARG 292 HA 0.08 0.11 0.34 -0.75 4.34 4.12 2gwdA1 ARG 292 HB2 0.23 0.20 -0.01 -0.04 1.90 2.28 2gwdA1 ARG 292 HB3 0.17 -0.15 0.05 -0.04 1.80 1.82 2gwdA1 ARG 292 HG2 0.34 0.01 -0.40 -0.04 1.67 1.58 2gwdA1 ARG 292 HG3 0.24 0.01 -0.02 -0.04 1.67 1.87 2gwdA1 ARG 292 HD2 0.21 0.19 0.11 -0.04 3.22 3.69 2gwdA1 ARG 292 HD3 0.19 -0.16 0.00 -0.04 3.22 3.21 2gwdA1 SER 293 H 0.12 0.02 -0.26 -0.55 8.46 7.80 2gwdA1 SER 293 HA 0.30 0.11 0.31 -0.75 4.49 4.46 2gwdA1 SER 293 HB2 0.14 0.04 0.08 -0.04 3.95 4.17 2gwdA1 SER 293 HB3 0.13 0.02 0.13 -0.04 3.93 4.16 2gwdA1 HIS 294 H 0.06 0.41 -0.16 -0.55 8.41 8.18 2gwdA1 HIS 294 HA -0.02 0.05 0.43 -0.75 4.63 4.34 2gwdA1 HIS 294 HB2 -0.46 -0.00 0.08 -0.04 3.26 2.84 2gwdA1 HIS 294 HB3 -0.59 0.10 0.13 -0.04 3.20 2.79 2gwdA1 HIS 294 HD2 -0.53 0.00 -0.14 -0.04 6.97 6.26 2gwdA1 HIS 294 HE1 0.13 -0.01 -0.03 -0.04 7.75 7.80 2gwdA1 ILE 295 H -0.11 0.71 -0.19 -0.55 8.25 8.11 2gwdA1 ILE 295 HA -0.25 -0.06 0.35 -0.75 4.18 3.47 2gwdA1 ILE 295 HB -0.16 0.22 0.11 -0.04 1.89 2.01 2gwdA1 ILE 295 HG12 -0.14 -0.08 -0.01 -0.04 1.49 1.21 2gwdA1 ILE 295 HG13 -0.23 0.01 -0.03 -0.04 1.21 0.92 2gwdA1 ILE 295 HG23 -0.38 0.00 -0.24 -0.04 0.93 0.27 2gwdA1 ILE 295 HD13 -0.13 -0.02 -0.22 -0.04 0.88 0.47 2gwdA1 TRP 296 H 0.14 0.44 -0.36 -0.55 7.97 7.64 2gwdA1 TRP 296 HA -0.02 -0.02 0.44 -0.75 4.62 4.27 2gwdA1 TRP 296 HB2 0.00 0.21 0.09 -0.04 3.23 3.49 2gwdA1 TRP 296 HB3 0.02 -0.06 0.09 -0.04 3.23 3.24 2gwdA1 TRP 296 HD1 0.01 0.04 -0.15 -0.04 7.22 7.08 2gwdA1 TRP 296 HE1 -0.01 -0.03 -0.13 -0.04 10.20 9.99 2gwdA1 TRP 296 HE3 0.05 -0.09 0.08 -0.04 7.59 7.59 2gwdA1 TRP 296 HZ2 -0.19 -0.02 -0.11 -0.04 7.44 7.09 2gwdA1 TRP 296 HZ3 -0.01 -0.00 -0.03 -0.04 7.13 7.05 2gwdA1 TRP 296 HH2 -1.01 0.00 -0.09 -0.04 7.19 6.05 2gwdA1 THR 297 H -0.03 0.62 -0.49 -0.55 8.28 7.83 2gwdA1 THR 297 HA 0.09 0.10 0.86 -0.75 4.39 4.69 2gwdA1 THR 297 HB 0.01 -0.10 0.15 -0.04 4.32 4.35 2gwdA1 THR 297 HG23 0.08 0.03 -0.02 -0.04 1.22 1.27 2gwdA1 ASP 298 H -0.09 0.53 -0.20 -0.55 8.40 8.09 2gwdA1 ASP 298 HA -0.01 0.15 0.42 -0.75 4.63 4.43 2gwdA1 ASP 298 HB2 -0.10 0.11 -0.08 -0.04 2.71 2.60 2gwdA1 ASP 298 HB3 -0.12 -0.00 0.13 -0.04 2.70 2.66 2gwdA1 THR 299 H 0.04 0.19 -0.19 -0.55 8.28 7.77 2gwdA1 THR 299 HA -0.07 -0.07 0.68 -0.75 4.39 4.17 2gwdA1 THR 299 HB 0.12 0.08 0.08 -0.04 4.32 4.56 2gwdA1 THR 299 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.99 2gwdA1 ASP 300 H 0.14 0.14 -0.14 -0.55 8.40 7.99 2gwdA1 ASP 300 HA 0.09 0.25 0.48 -0.75 4.63 4.70 2gwdA1 ASP 300 HB2 0.20 0.23 -0.20 -0.04 2.71 2.90 2gwdA1 ASP 300 HB3 0.27 -0.01 -0.10 -0.04 2.70 2.82 2gwdA1 LYS 301 H 0.08 0.29 0.15 -0.55 8.42 8.39 2gwdA1 LYS 301 HA 0.12 0.10 0.45 -0.75 4.32 4.23 2gwdA1 LYS 301 HB2 0.07 0.05 0.14 -0.04 1.87 2.08 2gwdA1 LYS 301 HB3 0.07 0.02 0.11 -0.04 1.79 1.95 2gwdA1 LYS 301 HG2 0.08 0.01 -0.02 -0.04 1.46 1.48 2gwdA1 LYS 301 HG3 0.08 0.00 0.09 -0.04 1.46 1.59 2gwdA1 LYS 301 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 2gwdA1 LYS 301 HD3 0.05 0.03 0.04 -0.04 1.68 1.75 2gwdA1 LYS 301 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2gwdA1 LYS 301 HE3 0.05 0.03 0.03 -0.04 2.99 3.05 2gwdA1 ASP 302 H 0.11 0.09 -0.12 -0.55 8.40 7.93 2gwdA1 ASP 302 HA 0.09 0.06 0.43 -0.75 4.63 4.46 2gwdA1 ASP 302 HB2 0.09 0.03 -0.00 -0.04 2.71 2.78 2gwdA1 ASP 302 HB3 0.03 0.07 0.12 -0.04 2.70 2.87 2gwdA1 ARG 303 H 0.16 0.26 -0.50 -0.55 8.46 7.82 2gwdA1 ARG 303 HA 0.10 0.17 0.83 -0.75 4.34 4.69 2gwdA1 ARG 303 HB2 -0.10 -0.07 0.23 -0.04 1.90 1.91 2gwdA1 ARG 303 HB3 -0.06 0.04 -0.27 -0.04 1.80 1.47 2gwdA1 ARG 303 HG2 0.22 -0.09 -0.10 -0.04 1.67 1.66 2gwdA1 ARG 303 HG3 0.37 -0.00 -0.08 -0.04 1.67 1.92 2gwdA1 ARG 303 HD2 0.45 -0.07 -0.06 -0.04 3.22 3.51 2gwdA1 ARG 303 HD3 -0.16 0.42 0.11 -0.04 3.22 3.54 2gwdA1 THR 304 H 0.20 0.27 0.02 -0.55 8.28 8.22 2gwdA1 THR 304 HA 0.18 0.33 0.63 -0.75 4.39 4.77 2gwdA1 THR 304 HB 0.23 0.03 0.19 -0.04 4.32 4.73 2gwdA1 THR 304 HG23 0.47 0.00 -0.10 -0.04 1.22 1.55 2gwdA1 GLY 305 H 0.07 0.24 0.21 -0.55 8.43 8.40 2gwdA1 GLY 305 HA2 0.07 0.11 0.31 -0.51 4.01 3.98 2gwdA1 GLY 305 HA3 0.07 0.09 0.53 -0.51 4.01 4.20 2gwdA1 MET 306 H 0.03 0.15 0.19 -0.55 8.47 8.29 2gwdA1 MET 306 HA 0.02 0.16 0.41 -0.75 4.52 4.35 2gwdA1 MET 306 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 2gwdA1 MET 306 HB3 0.03 0.03 0.01 -0.04 2.03 2.06 2gwdA1 MET 306 HG2 0.04 -0.05 -0.05 -0.04 2.63 2.53 2gwdA1 MET 306 HG3 0.04 0.05 -0.09 -0.04 2.56 2.52 2gwdA1 MET 306 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.07 2gwdA1 LEU 307 H -0.04 0.09 -0.11 -0.55 8.37 7.76 2gwdA1 LEU 307 HA -0.16 0.04 0.34 -0.75 4.35 3.81 2gwdA1 LEU 307 HB2 -0.46 0.13 -0.17 -0.04 1.64 1.10 2gwdA1 LEU 307 HB3 -1.07 -0.11 0.07 -0.04 1.64 0.49 2gwdA1 LEU 307 HG -0.10 0.08 -0.23 -0.04 1.64 1.35 2gwdA1 LEU 307 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.77 2gwdA1 LEU 307 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.53 2gwdA1 PRO 308 HA 0.06 0.18 0.41 -0.51 4.44 4.58 2gwdA1 PRO 308 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 2gwdA1 PRO 308 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2gwdA1 PRO 308 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 2gwdA1 PRO 308 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 2gwdA1 PRO 308 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2gwdA1 PRO 308 HD3 -0.00 0.08 -0.08 -0.04 3.65 3.61 2gwdA1 PHE 309 H 0.02 0.13 -0.31 -0.55 8.34 7.63 2gwdA1 PHE 309 HA -0.02 0.04 0.34 -0.75 4.62 4.23 2gwdA1 PHE 309 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.11 2gwdA1 PHE 309 HB3 -0.04 0.02 0.05 -0.04 3.06 3.05 2gwdA1 PHE 309 HD2 -0.06 -0.05 -0.19 -0.04 7.28 6.93 2gwdA1 PHE 309 HE2 -0.33 -0.00 -0.14 -0.04 7.38 6.87 2gwdA1 PHE 309 HZ -0.73 0.06 -0.04 -0.04 7.32 6.57 2gwdA1 VAL 310 H -1.03 0.48 -0.41 -0.55 8.24 6.74 2gwdA1 VAL 310 HA -1.76 -0.06 0.38 -0.75 4.13 1.94 2gwdA1 VAL 310 HB -1.04 0.25 0.08 -0.04 2.12 1.36 2gwdA1 VAL 310 HG13 -1.56 -0.01 -0.19 -0.04 0.97 -0.83 2gwdA1 VAL 310 HG23 -2.00 -0.04 -0.01 -0.04 0.95 -1.15 2gwdA1 PHE 311 H -0.05 0.40 -0.26 -0.55 8.34 7.87 2gwdA1 PHE 311 HA -0.13 0.13 0.60 -0.75 4.62 4.46 2gwdA1 PHE 311 HB2 -0.09 0.09 0.10 -0.04 3.15 3.21 2gwdA1 PHE 311 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.08 2gwdA1 PHE 311 HD2 -0.14 0.03 0.05 -0.04 7.28 7.17 2gwdA1 PHE 311 HE2 -0.10 0.07 -0.02 -0.04 7.38 7.29 2gwdA1 PHE 311 HZ -0.03 -0.02 0.05 -0.04 7.32 7.28 2gwdA1 ASP 312 H 0.03 0.33 -0.37 -0.55 8.40 7.85 2gwdA1 ASP 312 HA 0.08 0.06 0.63 -0.75 4.63 4.65 2gwdA1 ASP 312 HB2 0.15 0.17 0.12 -0.04 2.71 3.10 2gwdA1 ASP 312 HB3 0.10 -0.19 0.07 -0.04 2.70 2.64 2gwdA1 ASP 313 H 0.06 0.12 0.17 -0.55 8.40 8.21 2gwdA1 ASP 313 HA 0.05 0.17 0.36 -0.75 4.63 4.46 2gwdA1 ASP 313 HB2 0.04 -0.05 0.08 -0.04 2.71 2.73 2gwdA1 ASP 313 HB3 0.03 0.01 0.06 -0.04 2.70 2.77 2gwdA1 SER 314 H 0.07 0.00 -0.27 -0.55 8.46 7.72 2gwdA1 SER 314 HA 0.03 0.10 0.49 -0.75 4.49 4.35 2gwdA1 SER 314 HB2 0.05 -0.04 0.04 -0.04 3.95 3.96 2gwdA1 SER 314 HB3 0.05 -0.01 0.05 -0.04 3.93 3.97 2gwdA1 PHE 315 H 0.17 0.51 -0.48 -0.55 8.34 7.99 2gwdA1 PHE 315 HA 0.04 -0.15 0.13 -0.75 4.62 3.89 2gwdA1 PHE 315 HB2 -0.04 0.14 0.13 -0.04 3.15 3.34 2gwdA1 PHE 315 HB3 -0.12 0.21 0.10 -0.04 3.06 3.21 2gwdA1 PHE 315 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.12 2gwdA1 PHE 315 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 2gwdA1 PHE 315 HZ -0.08 0.01 -0.11 -0.04 7.32 7.10 2gwdA1 GLY 316 H -1.21 0.20 0.24 -0.55 8.43 7.12 2gwdA1 GLY 316 HA2 -0.83 0.14 0.43 -0.51 4.01 3.23 2gwdA1 GLY 316 HA3 -0.38 0.08 0.34 -0.51 4.01 3.54 2gwdA1 PHE 317 H -0.30 0.20 0.15 -0.55 8.34 7.83 2gwdA1 PHE 317 HA -0.07 0.15 0.36 -0.75 4.62 4.31 2gwdA1 PHE 317 HB2 -0.05 -0.06 0.15 -0.04 3.15 3.15 2gwdA1 PHE 317 HB3 0.02 0.10 0.05 -0.04 3.06 3.19 2gwdA1 PHE 317 HD2 -0.07 0.00 0.02 -0.04 7.28 7.19 2gwdA1 PHE 317 HE2 -0.25 0.03 -0.10 -0.04 7.38 7.02 2gwdA1 PHE 317 HZ -0.29 0.05 -0.21 -0.04 7.32 6.83 2gwdA1 GLU 318 H 0.07 0.11 -0.18 -0.55 8.60 8.05 2gwdA1 GLU 318 HA 0.11 0.08 0.33 -0.75 4.29 4.06 2gwdA1 GLU 318 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 2gwdA1 GLU 318 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2gwdA1 GLU 318 HG2 0.04 0.00 -0.25 -0.04 2.34 2.09 2gwdA1 GLU 318 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 2gwdA1 GLN 319 H -0.00 0.13 -0.23 -0.55 8.47 7.82 2gwdA1 GLN 319 HA 0.07 0.00 0.37 -0.75 4.36 4.06 2gwdA1 GLN 319 HB2 0.14 -0.08 0.11 -0.04 2.15 2.27 2gwdA1 GLN 319 HB3 0.29 0.00 -0.06 -0.04 2.02 2.21 2gwdA1 GLN 319 HG2 0.13 0.04 -0.31 -0.04 2.40 2.22 2gwdA1 GLN 319 HG3 0.07 -0.02 -0.07 -0.04 2.39 2.33 2gwdA1 GLN 319 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2gwdA1 GLN 319 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 2gwdA1 TYR 320 H 0.29 0.44 -0.14 -0.55 8.29 8.33 2gwdA1 TYR 320 HA 0.51 0.06 0.48 -0.75 4.56 4.85 2gwdA1 TYR 320 HB2 0.47 -0.01 0.07 -0.04 3.06 3.55 2gwdA1 TYR 320 HB3 0.31 0.08 0.08 -0.04 2.98 3.41 2gwdA1 TYR 320 HD2 0.32 -0.03 -0.10 -0.04 7.15 7.30 2gwdA1 TYR 320 HE2 0.20 0.11 0.05 -0.04 6.85 7.17 2gwdA1 VAL 321 H 0.33 0.50 -0.13 -0.55 8.24 8.39 2gwdA1 VAL 321 HA 0.46 0.06 0.42 -0.75 4.13 4.32 2gwdA1 VAL 321 HB 0.18 0.11 0.15 -0.04 2.12 2.52 2gwdA1 VAL 321 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2gwdA1 VAL 321 HG23 0.41 0.03 -0.11 -0.04 0.95 1.24 2gwdA1 ASP 322 H 0.11 0.44 -0.09 -0.55 8.40 8.31 2gwdA1 ASP 322 HA 0.04 -0.01 0.40 -0.75 4.63 4.31 2gwdA1 ASP 322 HB2 0.01 0.03 0.13 -0.04 2.71 2.85 2gwdA1 ASP 322 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 2gwdA1 TYR 323 H 0.05 0.47 -0.20 -0.55 8.29 8.06 2gwdA1 TYR 323 HA -0.21 0.01 0.48 -0.75 4.56 4.08 2gwdA1 TYR 323 HB2 -0.62 -0.09 0.10 -0.04 3.06 2.41 2gwdA1 TYR 323 HB3 -0.28 0.15 0.24 -0.04 2.98 3.06 2gwdA1 TYR 323 HD2 -0.52 -0.02 0.02 -0.04 7.15 6.59 2gwdA1 TYR 323 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 2gwdA1 ALA 324 H -0.11 0.60 -0.00 -0.55 8.40 8.34 2gwdA1 ALA 324 HA -0.50 0.07 0.39 -0.75 4.34 3.55 2gwdA1 ALA 324 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 2gwdA1 LEU 325 H 0.12 0.59 -0.18 -0.55 8.37 8.35 2gwdA1 LEU 325 HA 0.21 -0.07 0.46 -0.75 4.35 4.19 2gwdA1 LEU 325 HB2 0.06 0.14 0.11 -0.04 1.64 1.91 2gwdA1 LEU 325 HB3 0.06 -0.12 -0.01 -0.04 1.64 1.53 2gwdA1 LEU 325 HG 0.11 0.16 -0.04 -0.04 1.64 1.83 2gwdA1 LEU 325 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2gwdA1 LEU 325 HD23 0.06 -0.04 -0.12 -0.04 0.89 0.75 2gwdA1 ASP 326 H -0.05 0.43 -0.26 -0.55 8.40 7.98 2gwdA1 ASP 326 HA -0.01 -0.07 0.52 -0.75 4.63 4.32 2gwdA1 ASP 326 HB2 -0.10 0.23 0.20 -0.04 2.71 3.01 2gwdA1 ASP 326 HB3 -0.04 -0.08 0.07 -0.04 2.70 2.61 2gwdA1 VAL 327 H -0.15 0.26 -0.31 -0.55 8.24 7.49 2gwdA1 VAL 327 HA -0.11 0.06 0.57 -0.75 4.13 3.90 2gwdA1 VAL 327 HB -0.28 0.07 0.17 -0.04 2.12 2.04 2gwdA1 VAL 327 HG13 -0.27 0.01 -0.16 -0.04 0.97 0.52 2gwdA1 VAL 327 HG23 -0.62 0.10 0.06 -0.04 0.95 0.45 2gwdA1 PRO 328 HA 0.01 0.04 0.47 -0.51 4.44 4.46 2gwdA1 PRO 328 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2gwdA1 PRO 328 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 2gwdA1 PRO 328 HG2 0.10 -0.04 0.09 -0.04 2.03 2.15 2gwdA1 PRO 328 HG3 0.04 0.05 0.08 -0.04 2.03 2.17 2gwdA1 PRO 328 HD2 0.01 0.02 0.17 -0.04 3.68 3.84 2gwdA1 PRO 328 HD3 -0.00 0.22 0.34 -0.04 3.65 4.17 2gwdA1 MET 329 H -0.03 0.82 0.37 -0.55 8.47 9.09 2gwdA1 MET 329 HA 0.02 0.12 0.46 -0.75 4.52 4.37 2gwdA1 MET 329 HB2 -0.05 0.06 -0.15 -0.04 2.15 1.97 2gwdA1 MET 329 HB3 -0.05 -0.08 -0.22 -0.04 2.03 1.65 2gwdA1 MET 329 HG2 0.12 0.02 0.02 -0.04 2.63 2.74 2gwdA1 MET 329 HG3 -0.23 -0.01 -0.08 -0.04 2.56 2.21 2gwdA1 MET 329 HE3 -0.07 0.05 -0.32 -0.04 2.10 1.72 2gwdA1 TYR 330 H -0.30 0.11 0.14 -0.55 8.29 7.69 2gwdA1 TYR 330 HA -0.32 0.18 0.83 -0.75 4.56 4.49 2gwdA1 TYR 330 HB2 -1.28 -0.01 0.10 -0.04 3.06 1.83 2gwdA1 TYR 330 HB3 -0.39 -0.05 -0.09 -0.04 2.98 2.42 2gwdA1 TYR 330 HD2 -0.31 -0.02 -0.04 -0.04 7.15 6.75 2gwdA1 TYR 330 HE2 0.22 0.01 -0.04 -0.04 6.85 7.00 2gwdA1 PHE 331 H -0.30 0.23 0.13 -0.55 8.34 7.85 2gwdA1 PHE 331 HA 0.09 0.17 0.75 -0.75 4.62 4.87 2gwdA1 PHE 331 HB2 0.31 -0.07 -0.10 -0.04 3.15 3.26 2gwdA1 PHE 331 HB3 0.16 0.09 -0.25 -0.04 3.06 3.01 2gwdA1 PHE 331 HD2 0.24 0.02 -0.34 -0.04 7.28 7.16 2gwdA1 PHE 331 HE2 0.18 0.07 -0.11 -0.04 7.38 7.48 2gwdA1 PHE 331 HZ 0.16 0.10 -0.11 -0.04 7.32 7.43 2gwdA1 ALA 332 H 0.22 0.41 0.18 -0.55 8.40 8.67 2gwdA1 ALA 332 HA 0.35 0.11 0.50 -0.75 4.34 4.54 2gwdA1 ALA 332 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.30 2gwdA1 TYR 333 H 0.27 0.13 0.03 -0.55 8.29 8.17 2gwdA1 TYR 333 HA -0.33 0.27 0.72 -0.75 4.56 4.46 2gwdA1 TYR 333 HB2 -0.49 -0.00 -0.03 -0.04 3.06 2.50 2gwdA1 TYR 333 HB3 -0.11 -0.04 0.05 -0.04 2.98 2.83 2gwdA1 TYR 333 HD2 -1.12 -0.04 -0.28 -0.04 7.15 5.66 2gwdA1 TYR 333 HE2 -0.16 -0.00 -0.16 -0.04 6.85 6.48 2gwdA1 ARG 334 H -0.48 0.84 0.30 -0.55 8.46 8.56 2gwdA1 ARG 334 HA -0.08 0.05 0.71 -0.75 4.34 4.27 2gwdA1 ARG 334 HB2 -0.07 -0.00 -0.33 -0.04 1.90 1.45 2gwdA1 ARG 334 HB3 -0.10 0.05 -0.09 -0.04 1.80 1.63 2gwdA1 ARG 334 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.57 2gwdA1 ARG 334 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.59 2gwdA1 ARG 334 HD2 0.03 -0.09 0.12 -0.04 3.22 3.24 2gwdA1 ARG 334 HD3 0.06 0.29 0.06 -0.04 3.22 3.58 2gwdA1 ASN 335 H -0.08 0.17 0.12 -0.55 8.53 8.19 2gwdA1 ASN 335 HA -0.07 0.04 0.34 -0.75 4.76 4.31 2gwdA1 ASN 335 HB2 -0.11 0.10 -0.39 -0.04 2.88 2.45 2gwdA1 ASN 335 HB3 -0.08 0.03 0.23 -0.04 2.79 2.92 2gwdA1 ASN 335 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 2gwdA1 ASN 335 HD22 -0.04 0.00 0.05 -0.04 7.74 7.71 2gwdA1 GLY 336 H -0.27 0.02 -0.31 -0.55 8.43 7.32 2gwdA1 GLY 336 HA2 -0.06 -0.02 0.25 -0.51 4.01 3.66 2gwdA1 GLY 336 HA3 -0.10 0.13 0.47 -0.51 4.01 4.00 2gwdA1 LYS 337 H -0.61 0.56 -0.32 -0.55 8.42 7.50 2gwdA1 LYS 337 HA -0.32 0.12 0.89 -0.75 4.32 4.25 2gwdA1 LYS 337 HB2 -0.09 -0.05 0.03 -0.04 1.87 1.72 2gwdA1 LYS 337 HB3 -0.12 0.04 -0.23 -0.04 1.79 1.43 2gwdA1 LYS 337 HG2 -0.21 0.17 -0.06 -0.04 1.46 1.32 2gwdA1 LYS 337 HG3 -0.12 0.00 -0.27 -0.04 1.46 1.03 2gwdA1 LYS 337 HD2 -0.07 -0.01 -0.06 -0.04 1.69 1.51 2gwdA1 LYS 337 HD3 -0.06 -0.04 -0.06 -0.04 1.68 1.47 2gwdA1 LYS 337 HE2 -0.08 -0.06 -0.06 -0.04 2.99 2.76 2gwdA1 LYS 337 HE3 -0.11 0.25 0.04 -0.04 2.99 3.13 2gwdA1 TYR 338 H 0.04 0.10 0.10 -0.55 8.29 7.98 2gwdA1 TYR 338 HA -0.04 0.12 0.55 -0.75 4.56 4.44 2gwdA1 TYR 338 HB2 -0.13 -0.11 0.03 -0.04 3.06 2.80 2gwdA1 TYR 338 HB3 -0.20 0.09 -0.18 -0.04 2.98 2.65 2gwdA1 TYR 338 HD2 -0.28 -0.01 -0.12 -0.04 7.15 6.71 2gwdA1 TYR 338 HE2 -0.08 0.05 -0.11 -0.04 6.85 6.67 2gwdA1 VAL 339 H 0.06 0.69 0.32 -0.55 8.24 8.77 2gwdA1 VAL 339 HA 0.03 0.12 0.75 -0.75 4.13 4.28 2gwdA1 VAL 339 HB 0.00 -0.12 0.04 -0.04 2.12 2.00 2gwdA1 VAL 339 HG13 -0.02 0.08 -0.05 -0.04 0.97 0.94 2gwdA1 VAL 339 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.86 2gwdA1 ASP 340 H 0.05 0.17 0.14 -0.55 8.40 8.22 2gwdA1 ASP 340 HA 0.15 0.17 0.62 -0.75 4.63 4.81 2gwdA1 ASP 340 HB2 0.07 0.00 0.14 -0.04 2.71 2.88 2gwdA1 ASP 340 HB3 0.04 0.01 0.21 -0.04 2.70 2.91 2gwdA1 CYS 341 H 0.09 0.64 0.13 -0.55 8.50 8.81 2gwdA1 CYS 341 HA -0.02 0.17 0.69 -0.75 4.58 4.67 2gwdA1 CYS 341 HB2 -0.02 -0.04 -0.38 -0.04 2.97 2.49 2gwdA1 CYS 341 HB3 -0.09 -0.07 -0.07 -0.04 2.97 2.70 2gwdA1 THR 342 H 0.01 0.05 -0.16 -0.55 8.28 7.62 2gwdA1 THR 342 HA -0.16 0.43 0.50 -0.75 4.39 4.40 2gwdA1 THR 342 HB -0.19 0.01 0.07 -0.04 4.32 4.18 2gwdA1 THR 342 HG23 -0.16 0.04 0.11 -0.04 1.22 1.16 2gwdA1 GLY 343 H -0.05 0.22 0.19 -0.55 8.43 8.24 2gwdA1 GLY 343 HA2 0.10 0.01 0.37 -0.51 4.01 3.97 2gwdA1 GLY 343 HA3 0.08 0.06 0.52 -0.51 4.01 4.16 2gwdA1 MET 344 H -0.03 0.37 -0.21 -0.55 8.47 8.06 2gwdA1 MET 344 HA -0.01 0.17 0.89 -0.75 4.52 4.81 2gwdA1 MET 344 HB2 -0.06 0.15 -0.03 -0.04 2.15 2.17 2gwdA1 MET 344 HB3 -0.06 -0.14 0.11 -0.04 2.03 1.90 2gwdA1 MET 344 HG2 -0.03 0.01 -0.09 -0.04 2.63 2.48 2gwdA1 MET 344 HG3 -0.02 0.18 -0.52 -0.04 2.56 2.16 2gwdA1 MET 344 HE3 -0.01 0.04 -0.12 -0.04 2.10 1.97 2gwdA1 THR 345 H -0.03 0.13 0.20 -0.55 8.28 8.04 2gwdA1 THR 345 HA -0.00 0.34 0.99 -0.75 4.39 4.97 2gwdA1 THR 345 HB 0.03 0.22 0.13 -0.04 4.32 4.65 2gwdA1 THR 345 HG23 0.01 0.06 -0.13 -0.04 1.22 1.12 2gwdA1 PHE 346 H 0.07 0.48 0.19 -0.55 8.34 8.52 2gwdA1 PHE 346 HA 0.06 0.03 0.56 -0.75 4.62 4.52 2gwdA1 PHE 346 HB2 -0.43 0.19 0.12 -0.04 3.15 2.99 2gwdA1 PHE 346 HB3 0.00 0.04 0.02 -0.04 3.06 3.07 2gwdA1 PHE 346 HD2 -0.15 0.03 -0.07 -0.04 7.28 7.04 2gwdA1 PHE 346 HE2 -0.02 0.03 -0.19 -0.04 7.38 7.16 2gwdA1 PHE 346 HZ -0.00 -0.07 -0.17 -0.04 7.32 7.04 2gwdA1 ARG 347 H 0.08 0.23 -0.12 -0.55 8.46 8.10 2gwdA1 ARG 347 HA 0.02 0.07 0.50 -0.75 4.34 4.17 2gwdA1 ARG 347 HB2 0.02 0.01 0.02 -0.04 1.90 1.90 2gwdA1 ARG 347 HB3 0.00 0.04 -0.08 -0.04 1.80 1.72 2gwdA1 ARG 347 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 2gwdA1 ARG 347 HG3 0.04 0.13 -0.00 -0.04 1.67 1.79 2gwdA1 ARG 347 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 2gwdA1 ARG 347 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.12 2gwdA1 GLN 348 H -0.01 0.09 -0.28 -0.55 8.47 7.73 2gwdA1 GLN 348 HA -0.02 0.11 0.43 -0.75 4.36 4.12 2gwdA1 GLN 348 HB2 -0.04 0.17 0.13 -0.04 2.15 2.37 2gwdA1 GLN 348 HB3 -0.04 0.11 -0.35 -0.04 2.02 1.70 2gwdA1 GLN 348 HG2 -0.02 0.07 0.02 -0.04 2.40 2.43 2gwdA1 GLN 348 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.29 2gwdA1 GLN 348 HE21 -0.01 0.04 0.08 -0.04 6.97 7.03 2gwdA1 GLN 348 HE22 -0.02 0.01 0.05 -0.04 7.69 7.69 2gwdA1 PHE 349 H -0.03 0.37 -0.14 -0.55 8.34 7.99 2gwdA1 PHE 349 HA -0.21 0.00 0.35 -0.75 4.62 4.01 2gwdA1 PHE 349 HB2 -0.46 0.03 0.11 -0.04 3.15 2.79 2gwdA1 PHE 349 HB3 -0.94 0.10 0.10 -0.04 3.06 2.28 2gwdA1 PHE 349 HD2 -0.44 0.08 -0.00 -0.04 7.28 6.88 2gwdA1 PHE 349 HE2 -0.05 -0.01 -0.32 -0.04 7.38 6.97 2gwdA1 PHE 349 HZ -0.04 -0.01 -0.17 -0.04 7.32 7.07 2gwdA1 LEU 350 H -0.19 0.65 -0.11 -0.55 8.37 8.16 2gwdA1 LEU 350 HA -0.26 -0.00 0.42 -0.75 4.35 3.76 2gwdA1 LEU 350 HB2 -0.07 0.12 0.15 -0.04 1.64 1.80 2gwdA1 LEU 350 HB3 -0.10 -0.02 -0.06 -0.04 1.64 1.42 2gwdA1 LEU 350 HG -0.04 0.11 -0.00 -0.04 1.64 1.66 2gwdA1 LEU 350 HD13 -0.06 -0.05 -0.09 -0.04 0.93 0.69 2gwdA1 LEU 350 HD23 -0.17 0.00 -0.17 -0.04 0.89 0.50 2gwdA1 ALA 351 H -0.05 0.34 -0.37 -0.55 8.40 7.78 2gwdA1 ALA 351 HA -0.05 0.08 0.63 -0.75 4.34 4.25 2gwdA1 ALA 351 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 2gwdA1 GLY 352 H -0.01 0.51 -0.38 -0.55 8.43 8.01 2gwdA1 GLY 352 HA2 0.04 0.37 0.20 -0.51 4.01 4.11 2gwdA1 GLY 352 HA3 -0.01 0.04 0.38 -0.51 4.01 3.92 2gwdA1 LYS 353 H -0.00 0.59 -0.12 -0.55 8.42 8.32 2gwdA1 LYS 353 HA -0.02 0.12 0.62 -0.75 4.32 4.28 2gwdA1 LYS 353 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.78 2gwdA1 LYS 353 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.76 2gwdA1 LYS 353 HG2 -0.02 -0.00 -0.16 -0.04 1.46 1.24 2gwdA1 LYS 353 HG3 -0.02 0.26 -0.52 -0.04 1.46 1.13 2gwdA1 LYS 353 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.55 2gwdA1 LYS 353 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 2gwdA1 LYS 353 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 2gwdA1 LYS 353 HE3 -0.02 0.14 -0.01 -0.04 2.99 3.07 2gwdA1 LEU 354 H -0.05 0.21 -0.32 -0.55 8.37 7.65 2gwdA1 LEU 354 HA -0.10 0.11 0.56 -0.75 4.35 4.17 2gwdA1 LEU 354 HB2 -0.26 0.15 -0.04 -0.04 1.64 1.44 2gwdA1 LEU 354 HB3 -0.24 -0.15 -0.18 -0.04 1.64 1.03 2gwdA1 LEU 354 HG -0.38 -0.07 -0.08 -0.04 1.64 1.07 2gwdA1 LEU 354 HD13 -0.90 0.01 -0.16 -0.04 0.93 -0.16 2gwdA1 LEU 354 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 2gwdA1 PRO 355 HA -0.04 0.09 0.30 -0.51 4.44 4.28 2gwdA1 PRO 355 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2gwdA1 PRO 355 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2gwdA1 PRO 355 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 2gwdA1 PRO 355 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 2gwdA1 PRO 355 HD2 -0.06 0.04 0.17 -0.04 3.68 3.79 2gwdA1 PRO 355 HD3 -0.05 0.30 0.34 -0.04 3.65 4.21 2gwdA1 CYS 356 H -0.08 0.05 -0.32 -0.55 8.50 7.61 2gwdA1 CYS 356 HA -0.04 0.12 0.49 -0.75 4.58 4.39 2gwdA1 CYS 356 HB2 -0.04 -0.01 -0.07 -0.04 2.97 2.80 2gwdA1 CYS 356 HB3 -0.04 0.10 0.06 -0.04 2.97 3.05 2gwdA1 LEU 357 H -0.11 0.37 -0.58 -0.55 8.37 7.50 2gwdA1 LEU 357 HA -0.07 0.16 0.59 -0.75 4.35 4.28 2gwdA1 LEU 357 HB2 -0.25 -0.10 -0.11 -0.04 1.64 1.13 2gwdA1 LEU 357 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.52 2gwdA1 LEU 357 HG -0.11 0.07 -0.46 -0.04 1.64 1.09 2gwdA1 LEU 357 HD13 -0.17 -0.03 -0.18 -0.04 0.93 0.51 2gwdA1 LEU 357 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 2gwdA1 PRO 358 HA -0.04 0.02 0.11 -0.51 4.44 4.02 2gwdA1 PRO 358 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 2gwdA1 PRO 358 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 2gwdA1 PRO 358 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 2gwdA1 PRO 358 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 2gwdA1 PRO 358 HD2 -0.03 0.04 -0.02 -0.04 3.68 3.63 2gwdA1 PRO 358 HD3 -0.05 0.21 -0.30 -0.04 3.65 3.48 2gwdA1 GLY 359 H -0.02 0.41 0.20 -0.55 8.43 8.48 2gwdA1 GLY 359 HA2 -0.01 0.09 0.46 -0.51 4.01 4.04 2gwdA1 GLY 359 HA3 -0.01 0.00 0.49 -0.51 4.01 3.99 2gwdA1 GLU 360 H 0.01 0.57 -0.28 -0.55 8.60 8.36 2gwdA1 GLU 360 HA 0.05 0.01 0.55 -0.75 4.29 4.14 2gwdA1 GLU 360 HB2 0.05 0.07 0.05 -0.04 2.09 2.22 2gwdA1 GLU 360 HB3 0.20 -0.06 -0.07 -0.04 1.99 2.03 2gwdA1 GLU 360 HG2 0.00 0.13 -0.11 -0.04 2.34 2.32 2gwdA1 GLU 360 HG3 0.01 -0.08 -0.05 -0.04 2.34 2.17 2gwdA1 LEU 361 H 0.03 0.11 0.21 -0.55 8.37 8.16 2gwdA1 LEU 361 HA -0.09 0.32 0.88 -0.75 4.35 4.71 2gwdA1 LEU 361 HB2 -0.07 -0.07 0.11 -0.04 1.64 1.56 2gwdA1 LEU 361 HB3 -0.15 0.01 0.08 -0.04 1.64 1.54 2gwdA1 LEU 361 HG -0.03 0.09 -0.18 -0.04 1.64 1.48 2gwdA1 LEU 361 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.83 2gwdA1 LEU 361 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 2gwdA1 PRO 362 HA -0.72 0.02 0.45 -0.51 4.44 3.67 2gwdA1 PRO 362 HB2 -0.45 0.02 -0.06 -0.04 2.28 1.75 2gwdA1 PRO 362 HB3 -2.27 0.01 -0.02 -0.04 2.02 -0.31 2gwdA1 PRO 362 HG2 -0.43 -0.03 0.01 -0.04 2.03 1.54 2gwdA1 PRO 362 HG3 -0.78 0.01 -0.14 -0.04 2.03 1.07 2gwdA1 PRO 362 HD2 -0.35 0.15 0.20 -0.04 3.68 3.64 2gwdA1 PRO 362 HD3 -0.64 0.39 -0.09 -0.04 3.65 3.27 2gwdA1 THR 363 H -0.13 0.02 0.20 -0.55 8.28 7.82 2gwdA1 THR 363 HA -0.21 0.32 0.86 -0.75 4.39 4.60 2gwdA1 THR 363 HB -0.00 -0.04 0.20 -0.04 4.32 4.45 2gwdA1 THR 363 HG23 -0.02 0.08 0.01 -0.04 1.22 1.25 2gwdA1 TYR 364 H -0.08 0.26 0.15 -0.55 8.29 8.07 2gwdA1 TYR 364 HA -0.07 0.13 0.53 -0.75 4.56 4.40 2gwdA1 TYR 364 HB2 0.05 0.02 0.13 -0.04 3.06 3.21 2gwdA1 TYR 364 HB3 -0.08 0.07 0.03 -0.04 2.98 2.96 2gwdA1 TYR 364 HD2 -0.04 -0.01 0.02 -0.04 7.15 7.08 2gwdA1 TYR 364 HE2 0.02 0.06 -0.08 -0.04 6.85 6.81 2gwdA1 ASN 365 H 0.12 0.11 -0.11 -0.55 8.53 8.10 2gwdA1 ASN 365 HA 0.10 0.00 0.39 -0.75 4.76 4.50 2gwdA1 ASN 365 HB2 0.09 0.00 0.08 -0.04 2.88 3.01 2gwdA1 ASN 365 HB3 0.10 0.00 0.03 -0.04 2.79 2.87 2gwdA1 ASN 365 HD21 0.04 0.06 -0.04 -0.04 7.03 7.05 2gwdA1 ASN 365 HD22 0.08 -0.01 0.01 -0.04 7.74 7.78 2gwdA1 ASP 366 H 0.13 0.04 -0.28 -0.55 8.40 7.74 2gwdA1 ASP 366 HA 0.30 0.09 0.46 -0.75 4.63 4.72 2gwdA1 ASP 366 HB2 0.10 0.10 0.17 -0.04 2.71 3.05 2gwdA1 ASP 366 HB3 0.42 0.09 0.01 -0.04 2.70 3.18 2gwdA1 TRP 367 H 0.30 0.36 -0.22 -0.55 7.97 7.86 2gwdA1 TRP 367 HA -0.43 0.05 0.44 -0.75 4.62 3.93 2gwdA1 TRP 367 HB2 -0.13 0.00 0.05 -0.04 3.23 3.11 2gwdA1 TRP 367 HB3 -0.28 0.07 0.17 -0.04 3.23 3.15 2gwdA1 TRP 367 HD1 -0.55 -0.02 -0.04 -0.04 7.22 6.57 2gwdA1 TRP 367 HE1 0.12 0.20 0.04 -0.04 10.20 10.52 2gwdA1 TRP 367 HE3 -1.89 -0.02 -0.00 -0.04 7.59 5.63 2gwdA1 TRP 367 HZ2 0.05 -0.01 -0.07 -0.04 7.44 7.37 2gwdA1 TRP 367 HZ3 -0.46 0.05 -0.13 -0.04 7.13 6.54 2gwdA1 TRP 367 HH2 -0.07 0.07 -0.05 -0.04 7.19 7.10 2gwdA1 GLU 368 H -0.05 0.69 0.02 -0.55 8.60 8.71 2gwdA1 GLU 368 HA -0.21 0.03 0.45 -0.75 4.29 3.81 2gwdA1 GLU 368 HB2 0.05 -0.02 0.07 -0.04 2.09 2.16 2gwdA1 GLU 368 HB3 0.05 -0.02 0.16 -0.04 1.99 2.13 2gwdA1 GLU 368 HG2 0.11 -0.03 -0.07 -0.04 2.34 2.30 2gwdA1 GLU 368 HG3 0.05 0.05 -0.34 -0.04 2.34 2.06 2gwdA1 ASN 369 H 0.11 0.61 -0.22 -0.55 8.53 8.49 2gwdA1 ASN 369 HA 0.15 0.02 0.37 -0.75 4.76 4.55 2gwdA1 ASN 369 HB2 0.29 0.12 0.21 -0.04 2.88 3.45 2gwdA1 ASN 369 HB3 0.41 -0.03 -0.05 -0.04 2.79 3.08 2gwdA1 ASN 369 HD21 0.12 -0.04 -0.08 -0.04 7.03 6.99 2gwdA1 ASN 369 HD22 0.29 -0.10 -0.03 -0.04 7.74 7.86 2gwdA1 HIS 370 H 0.15 0.46 -0.14 -0.55 8.41 8.33 2gwdA1 HIS 370 HA -0.12 0.00 0.44 -0.75 4.63 4.19 2gwdA1 HIS 370 HB2 0.19 -0.03 0.13 -0.04 3.26 3.51 2gwdA1 HIS 370 HB3 -0.37 0.07 0.17 -0.04 3.20 3.03 2gwdA1 HIS 370 HD2 -0.32 -0.09 -0.14 -0.04 6.97 6.37 2gwdA1 HIS 370 HE1 -0.14 0.24 -0.38 -0.04 7.75 7.42 2gwdA1 LEU 371 H -0.45 0.60 -0.09 -0.55 8.37 7.88 2gwdA1 LEU 371 HA -0.56 0.02 0.44 -0.75 4.35 3.50 2gwdA1 LEU 371 HB2 -0.37 0.09 0.14 -0.04 1.64 1.46 2gwdA1 LEU 371 HB3 -0.31 0.01 0.08 -0.04 1.64 1.39 2gwdA1 LEU 371 HG -1.59 0.09 0.03 -0.04 1.64 0.13 2gwdA1 LEU 371 HD13 -0.64 -0.06 -0.09 -0.04 0.93 0.09 2gwdA1 LEU 371 HD23 -0.59 0.01 0.03 -0.04 0.89 0.30 2gwdA1 THR 372 H -0.17 0.32 -0.62 -0.55 8.28 7.25 2gwdA1 THR 372 HA -0.09 0.11 0.54 -0.75 4.39 4.19 2gwdA1 THR 372 HB 0.06 0.10 0.07 -0.04 4.32 4.50 2gwdA1 THR 372 HG23 0.12 -0.03 0.01 -0.04 1.22 1.28 2gwdA1 THR 373 H -0.37 0.43 -0.33 -0.55 8.28 7.47 2gwdA1 THR 373 HA -0.40 0.14 0.83 -0.75 4.39 4.21 2gwdA1 THR 373 HB -0.85 -0.08 0.15 -0.04 4.32 3.50 2gwdA1 THR 373 HG23 -0.18 0.01 -0.00 -0.04 1.22 1.01 2gwdA1 ILE 374 H -0.54 0.25 -0.37 -0.55 8.25 7.04 2gwdA1 ILE 374 HA -0.47 0.10 0.80 -0.75 4.18 3.85 2gwdA1 ILE 374 HB -0.19 0.09 0.13 -0.04 1.89 1.88 2gwdA1 ILE 374 HG12 -0.54 0.05 -0.09 -0.04 1.49 0.87 2gwdA1 ILE 374 HG13 -0.59 0.08 -0.02 -0.04 1.21 0.64 2gwdA1 ILE 374 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2gwdA1 ILE 374 HD13 -0.45 -0.02 0.03 -0.04 0.88 0.40 2gwdA1 PHE 375 H 0.01 0.55 0.19 -0.55 8.34 8.54 2gwdA1 PHE 375 HA -0.09 0.19 0.92 -0.75 4.62 4.89 2gwdA1 PHE 375 HB2 0.24 0.01 0.12 -0.04 3.15 3.48 2gwdA1 PHE 375 HB3 -0.43 -0.04 0.08 -0.04 3.06 2.63 2gwdA1 PHE 375 HD2 0.23 -0.00 -0.16 -0.04 7.28 7.31 2gwdA1 PHE 375 HE2 0.31 -0.01 -0.09 -0.04 7.38 7.55 2gwdA1 PHE 375 HZ 0.33 -0.08 -0.05 -0.04 7.32 7.48 2gwdA1 PRO 376 HA 0.03 -0.08 0.65 -0.51 4.44 4.53 2gwdA1 PRO 376 HB2 0.07 0.06 0.03 -0.04 2.28 2.40 2gwdA1 PRO 376 HB3 0.08 -0.02 -0.10 -0.04 2.02 1.94 2gwdA1 PRO 376 HG2 0.27 0.07 0.03 -0.04 2.03 2.36 2gwdA1 PRO 376 HG3 0.29 -0.02 -0.12 -0.04 2.03 2.14 2gwdA1 PRO 376 HD2 0.06 0.07 -0.17 -0.04 3.68 3.60 2gwdA1 PRO 376 HD3 0.09 0.03 -0.43 -0.04 3.65 3.30 2gwdA1 GLU 377 H -0.02 0.49 0.22 -0.55 8.60 8.75 2gwdA1 GLU 377 HA -0.16 0.13 0.32 -0.75 4.29 3.83 2gwdA1 GLU 377 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 2gwdA1 GLU 377 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 2gwdA1 GLU 377 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 2gwdA1 GLU 377 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 2gwdA1 VAL 378 H -0.01 0.17 -0.12 -0.55 8.24 7.74 2gwdA1 VAL 378 HA -0.22 0.35 0.71 -0.75 4.13 4.21 2gwdA1 VAL 378 HB 0.06 -0.05 0.00 -0.04 2.12 2.09 2gwdA1 VAL 378 HG13 -0.67 -0.01 -0.22 -0.04 0.97 0.02 2gwdA1 VAL 378 HG23 -0.22 -0.04 -0.28 -0.04 0.95 0.37 2gwdA1 ARG 379 H -0.21 0.43 0.19 -0.55 8.46 8.32 2gwdA1 ARG 379 HA 0.03 0.15 0.88 -0.75 4.34 4.64 2gwdA1 ARG 379 HB2 -0.02 0.13 -0.11 -0.04 1.90 1.86 2gwdA1 ARG 379 HB3 -0.08 -0.09 0.02 -0.04 1.80 1.60 2gwdA1 ARG 379 HG2 -0.08 -0.04 -0.36 -0.04 1.67 1.15 2gwdA1 ARG 379 HG3 0.01 0.12 -0.01 -0.04 1.67 1.74 2gwdA1 ARG 379 HD2 -0.03 -0.13 -0.13 -0.04 3.22 2.88 2gwdA1 ARG 379 HD3 -0.09 -0.08 -0.18 -0.04 3.22 2.84 2gwdA1 LEU 380 H -0.19 0.22 0.15 -0.55 8.37 8.00 2gwdA1 LEU 380 HA -0.34 0.20 1.00 -0.75 4.35 4.46 2gwdA1 LEU 380 HB2 -0.68 -0.03 -0.07 -0.04 1.64 0.82 2gwdA1 LEU 380 HB3 -1.39 -0.04 0.10 -0.04 1.64 0.27 2gwdA1 LEU 380 HG -0.17 0.19 -0.16 -0.04 1.64 1.46 2gwdA1 LEU 380 HD13 -0.19 -0.00 -0.13 -0.04 0.93 0.57 2gwdA1 LEU 380 HD23 -0.07 -0.05 -0.08 -0.04 0.89 0.64 2gwdA1 LYS 381 H -0.24 0.64 0.15 -0.55 8.42 8.42 2gwdA1 LYS 381 HA -0.12 0.11 0.36 -0.75 4.32 3.92 2gwdA1 LYS 381 HB2 -0.68 -0.05 0.14 -0.04 1.87 1.23 2gwdA1 LYS 381 HB3 -0.25 -0.08 0.16 -0.04 1.79 1.58 2gwdA1 LYS 381 HG2 -0.19 0.19 -0.02 -0.04 1.46 1.40 2gwdA1 LYS 381 HG3 -0.26 -0.00 -0.37 -0.04 1.46 0.79 2gwdA1 LYS 381 HD2 -0.16 -0.06 -0.07 -0.04 1.69 1.36 2gwdA1 LYS 381 HD3 -0.15 0.13 -0.28 -0.04 1.68 1.35 2gwdA1 LYS 381 HE2 -0.19 0.03 -0.14 -0.04 2.99 2.64 2gwdA1 LYS 381 HE3 -0.48 -0.10 -0.07 -0.04 2.99 2.30 2gwdA1 ARG 382 H -0.31 0.13 0.11 -0.55 8.46 7.84 2gwdA1 ARG 382 HA -0.02 0.23 0.80 -0.75 4.34 4.60 2gwdA1 ARG 382 HB2 -0.19 -0.04 0.06 -0.04 1.90 1.69 2gwdA1 ARG 382 HB3 -0.17 0.04 0.12 -0.04 1.80 1.75 2gwdA1 ARG 382 HG2 -0.45 0.23 0.08 -0.04 1.67 1.49 2gwdA1 ARG 382 HG3 -0.57 -0.13 -0.05 -0.04 1.67 0.88 2gwdA1 ARG 382 HD2 -0.35 0.04 -0.09 -0.04 3.22 2.78 2gwdA1 ARG 382 HD3 -1.14 -0.03 -0.04 -0.04 3.22 1.97 2gwdA1 TYR 383 H -0.55 0.03 -0.13 -0.55 8.29 7.09 2gwdA1 TYR 383 HA -0.38 0.17 0.55 -0.75 4.56 4.15 2gwdA1 TYR 383 HB2 -0.17 0.10 0.01 -0.04 3.06 2.96 2gwdA1 TYR 383 HB3 -0.20 0.06 -0.11 -0.04 2.98 2.68 2gwdA1 TYR 383 HD2 -0.11 0.05 -0.37 -0.04 7.15 6.67 2gwdA1 TYR 383 HE2 -0.05 0.02 -0.16 -0.04 6.85 6.62 2gwdA1 MET 384 H 0.04 0.84 0.33 -0.55 8.47 9.13 2gwdA1 MET 384 HA -0.15 0.31 1.06 -0.75 4.52 4.99 2gwdA1 MET 384 HB2 0.00 -0.06 -0.12 -0.04 2.15 1.94 2gwdA1 MET 384 HB3 -0.12 -0.02 -0.00 -0.04 2.03 1.84 2gwdA1 MET 384 HG2 -0.38 0.02 -0.29 -0.04 2.63 1.94 2gwdA1 MET 384 HG3 -0.58 0.08 -0.10 -0.04 2.56 1.91 2gwdA1 MET 384 HE3 -0.29 0.01 -0.10 -0.04 2.10 1.68 2gwdA1 GLU 385 H -0.21 0.64 0.32 -0.55 8.60 8.79 2gwdA1 GLU 385 HA -0.13 0.32 1.11 -0.75 4.29 4.84 2gwdA1 GLU 385 HB2 -0.10 -0.07 0.07 -0.04 2.09 1.95 2gwdA1 GLU 385 HB3 -0.07 0.05 -0.16 -0.04 1.99 1.77 2gwdA1 GLU 385 HG2 0.18 -0.02 -0.24 -0.04 2.34 2.22 2gwdA1 GLU 385 HG3 0.08 -0.02 -0.25 -0.04 2.34 2.11 2gwdA1 MET 386 H -0.30 0.61 0.35 -0.55 8.47 8.58 2gwdA1 MET 386 HA -0.47 0.16 0.84 -0.75 4.52 4.30 2gwdA1 MET 386 HB2 -0.58 -0.09 0.27 -0.04 2.15 1.71 2gwdA1 MET 386 HB3 -1.07 -0.00 0.09 -0.04 2.03 1.00 2gwdA1 MET 386 HG2 -0.66 0.05 -0.04 -0.04 2.63 1.93 2gwdA1 MET 386 HG3 -1.61 -0.05 -0.01 -0.04 2.56 0.84 2gwdA1 MET 386 HE3 -0.47 0.00 -0.33 -0.04 2.10 1.26 2gwdA1 ARG 387 H -0.21 0.62 0.28 -0.55 8.46 8.60 2gwdA1 ARG 387 HA -0.13 0.08 0.32 -0.75 4.34 3.86 2gwdA1 ARG 387 HB2 -0.21 0.21 -0.03 -0.04 1.90 1.84 2gwdA1 ARG 387 HB3 -0.28 -0.01 0.07 -0.04 1.80 1.53 2gwdA1 ARG 387 HG2 -0.11 -0.07 -0.28 -0.04 1.67 1.18 2gwdA1 ARG 387 HG3 -0.15 -0.04 -0.42 -0.04 1.67 1.02 2gwdA1 ARG 387 HD2 -0.04 -0.08 -0.14 -0.04 3.22 2.91 2gwdA1 ARG 387 HD3 -0.11 0.11 -0.28 -0.04 3.22 2.90 2gwdA1 GLY 388 H -0.04 0.14 -0.14 -0.55 8.43 7.84 2gwdA1 GLY 388 HA2 -0.03 0.13 0.03 -0.51 4.01 3.62 2gwdA1 GLY 388 HA3 0.07 -0.02 0.19 -0.51 4.01 3.74 2gwdA1 ALA 389 H -0.01 0.22 -0.09 -0.55 8.40 7.97 2gwdA1 ALA 389 HA 0.07 0.08 0.12 -0.75 4.34 3.85 2gwdA1 ALA 389 HB3 -0.20 0.07 -0.02 -0.04 1.41 1.22 2gwdA1 ASP 390 H 0.14 0.12 0.08 -0.55 8.40 8.19 2gwdA1 ASP 390 HA 0.14 0.13 0.69 -0.75 4.63 4.83 2gwdA1 ASP 390 HB2 0.15 0.39 0.16 -0.04 2.71 3.36 2gwdA1 ASP 390 HB3 0.15 0.08 0.09 -0.04 2.70 2.97 2gwdA1 GLY 391 H 0.13 0.64 0.15 -0.55 8.43 8.81 2gwdA1 GLY 391 HA2 0.14 -0.02 0.20 -0.51 4.01 3.82 2gwdA1 GLY 391 HA3 0.14 0.13 -0.01 -0.51 4.01 3.76 2gwdA1 GLY 392 H 0.21 0.20 0.08 -0.55 8.43 8.38 2gwdA1 GLY 392 HA2 0.11 0.35 0.47 -0.51 4.01 4.42 2gwdA1 GLY 392 HA3 0.14 0.04 0.19 -0.51 4.01 3.86 2gwdA1 PRO 393 HA -0.07 0.15 0.46 -0.51 4.44 4.48 2gwdA1 PRO 393 HB2 -0.05 -0.11 0.11 -0.04 2.28 2.19 2gwdA1 PRO 393 HB3 -0.05 0.18 0.15 -0.04 2.02 2.26 2gwdA1 PRO 393 HG2 -0.06 -0.13 0.07 -0.04 2.03 1.87 2gwdA1 PRO 393 HG3 -0.03 0.12 0.11 -0.04 2.03 2.19 2gwdA1 PRO 393 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 2gwdA1 PRO 393 HD3 0.01 0.32 0.25 -0.04 3.65 4.20 2gwdA1 TRP 394 H 0.37 0.21 0.17 -0.55 7.97 8.17 2gwdA1 TRP 394 HA 0.16 0.12 0.12 -0.75 4.62 4.26 2gwdA1 TRP 394 HB2 0.11 0.02 0.05 -0.04 3.23 3.37 2gwdA1 TRP 394 HB3 0.23 0.06 0.13 -0.04 3.23 3.61 2gwdA1 TRP 394 HD1 0.12 0.07 0.09 -0.04 7.22 7.45 2gwdA1 TRP 394 HE1 0.08 0.06 0.02 -0.04 10.20 10.31 2gwdA1 TRP 394 HE3 0.11 -0.03 -0.24 -0.04 7.59 7.39 2gwdA1 TRP 394 HZ2 0.06 0.03 -0.01 -0.04 7.44 7.48 2gwdA1 TRP 394 HZ3 0.17 -0.02 -0.06 -0.04 7.13 7.19 2gwdA1 TRP 394 HH2 0.08 0.00 -0.03 -0.04 7.19 7.21 2gwdA1 ARG 395 H -0.88 0.13 -0.11 -0.55 8.46 7.04 2gwdA1 ARG 395 HA -0.57 0.06 0.47 -0.75 4.34 3.56 2gwdA1 ARG 395 HB2 -0.53 0.04 0.07 -0.04 1.90 1.44 2gwdA1 ARG 395 HB3 -0.41 -0.01 0.05 -0.04 1.80 1.39 2gwdA1 ARG 395 HG2 -1.61 0.01 0.03 -0.04 1.67 0.06 2gwdA1 ARG 395 HG3 -2.28 -0.03 0.05 -0.04 1.67 -0.64 2gwdA1 ARG 395 HD2 -0.39 0.04 0.01 -0.04 3.22 2.84 2gwdA1 ARG 395 HD3 -0.34 -0.02 -0.00 -0.04 3.22 2.81 2gwdA1 ARG 396 H -0.08 0.31 -0.25 -0.55 8.46 7.90 2gwdA1 ARG 396 HA 0.11 0.04 0.70 -0.75 4.34 4.45 2gwdA1 ARG 396 HB2 0.09 0.11 0.01 -0.04 1.90 2.07 2gwdA1 ARG 396 HB3 0.33 0.05 -0.02 -0.04 1.80 2.12 2gwdA1 ARG 396 HG2 -0.09 -0.07 -0.09 -0.04 1.67 1.39 2gwdA1 ARG 396 HG3 -0.07 -0.03 -0.00 -0.04 1.67 1.53 2gwdA1 ARG 396 HD2 -0.44 -0.03 -0.02 -0.04 3.22 2.69 2gwdA1 ARG 396 HD3 -0.27 0.07 0.04 -0.04 3.22 3.03 2gwdA1 LEU 397 H 0.11 0.34 -0.25 -0.55 8.37 8.02 2gwdA1 LEU 397 HA 0.07 0.09 0.47 -0.75 4.35 4.22 2gwdA1 LEU 397 HB2 0.11 0.08 0.08 -0.04 1.64 1.86 2gwdA1 LEU 397 HB3 -0.07 -0.03 -0.01 -0.04 1.64 1.49 2gwdA1 LEU 397 HG 0.19 0.18 -0.22 -0.04 1.64 1.75 2gwdA1 LEU 397 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 2gwdA1 LEU 397 HD23 0.11 -0.01 0.00 -0.04 0.89 0.96 2gwdA1 CYS 398 H 0.12 0.37 -0.22 -0.55 8.50 8.22 2gwdA1 CYS 398 HA -0.04 0.07 0.57 -0.75 4.58 4.43 2gwdA1 CYS 398 HB2 0.24 0.09 0.11 -0.04 2.97 3.36 2gwdA1 CYS 398 HB3 -0.14 -0.08 0.07 -0.04 2.97 2.77 2gwdA1 ALA 399 H 0.12 0.24 -0.26 -0.55 8.40 7.95 2gwdA1 ALA 399 HA 0.17 0.06 0.52 -0.75 4.34 4.33 2gwdA1 ALA 399 HB3 0.17 -0.01 0.10 -0.04 1.41 1.63 2gwdA1 LEU 400 H 0.13 0.59 -0.16 -0.55 8.37 8.39 2gwdA1 LEU 400 HA -0.20 -0.01 0.36 -0.75 4.35 3.75 2gwdA1 LEU 400 HB2 -0.49 0.11 0.06 -0.04 1.64 1.28 2gwdA1 LEU 400 HB3 -0.10 0.10 -0.00 -0.04 1.64 1.60 2gwdA1 LEU 400 HG -0.31 0.16 -0.14 -0.04 1.64 1.32 2gwdA1 LEU 400 HD13 0.07 -0.02 -0.40 -0.04 0.93 0.54 2gwdA1 LEU 400 HD23 -0.61 -0.04 -0.03 -0.04 0.89 0.17 2gwdA1 PRO 401 HA 0.11 0.02 0.37 -0.51 4.44 4.44 2gwdA1 PRO 401 HB2 -0.05 -0.04 -0.10 -0.04 2.28 2.05 2gwdA1 PRO 401 HB3 -0.02 0.04 0.00 -0.04 2.02 1.99 2gwdA1 PRO 401 HG2 -0.07 0.13 -0.02 -0.04 2.03 2.02 2gwdA1 PRO 401 HG3 -0.04 0.05 0.02 -0.04 2.03 2.01 2gwdA1 PRO 401 HD2 0.01 0.07 -0.37 -0.04 3.68 3.35 2gwdA1 PRO 401 HD3 -0.01 0.16 -0.01 -0.04 3.65 3.75 2gwdA1 ALA 402 H 0.04 0.34 -0.54 -0.55 8.40 7.69 2gwdA1 ALA 402 HA 0.03 -0.06 0.29 -0.75 4.34 3.84 2gwdA1 ALA 402 HB3 0.10 0.04 0.00 -0.04 1.41 1.52 2gwdA1 PHE 403 H 0.19 0.73 -0.12 -0.55 8.34 8.59 2gwdA1 PHE 403 HA -0.12 -0.04 0.39 -0.75 4.62 4.10 2gwdA1 PHE 403 HB2 -0.03 0.04 0.07 -0.04 3.15 3.18 2gwdA1 PHE 403 HB3 -0.35 0.22 0.16 -0.04 3.06 3.05 2gwdA1 PHE 403 HD2 -1.19 0.00 -0.09 -0.04 7.28 5.96 2gwdA1 PHE 403 HE2 -0.83 -0.00 -0.13 -0.04 7.38 6.37 2gwdA1 PHE 403 HZ -0.29 -0.02 -0.15 -0.04 7.32 6.82 2gwdA1 TRP 404 H 0.15 0.41 -0.23 -0.55 7.97 7.76 2gwdA1 TRP 404 HA -0.17 0.03 0.24 -0.75 4.62 3.97 2gwdA1 TRP 404 HB2 -0.07 0.08 0.06 -0.04 3.23 3.25 2gwdA1 TRP 404 HB3 -0.12 -0.02 -0.06 -0.04 3.23 2.99 2gwdA1 TRP 404 HD1 -0.00 0.09 -0.08 -0.04 7.22 7.19 2gwdA1 TRP 404 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.09 2gwdA1 TRP 404 HE3 -0.09 -0.05 -0.08 -0.04 7.59 7.33 2gwdA1 TRP 404 HZ2 0.14 -0.02 -0.08 -0.04 7.44 7.44 2gwdA1 TRP 404 HZ3 -0.00 0.03 -0.20 -0.04 7.13 6.91 2gwdA1 TRP 404 HH2 0.14 -0.02 -0.34 -0.04 7.19 6.93 2gwdA1 VAL 405 H 0.04 0.63 -0.07 -0.55 8.24 8.29 2gwdA1 VAL 405 HA -0.26 0.02 0.43 -0.75 4.13 3.56 2gwdA1 VAL 405 HB 0.01 0.05 0.11 -0.04 2.12 2.25 2gwdA1 VAL 405 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.88 2gwdA1 VAL 405 HG23 -0.17 0.04 -0.04 -0.04 0.95 0.75 2gwdA1 GLY 406 H -0.01 0.63 -0.16 -0.55 8.43 8.34 2gwdA1 GLY 406 HA2 0.05 -0.11 0.21 -0.51 4.01 3.64 2gwdA1 GLY 406 HA3 -0.03 0.23 0.39 -0.51 4.01 4.08 2gwdA1 LEU 407 H -0.13 0.35 -0.29 -0.55 8.37 7.75 2gwdA1 LEU 407 HA -0.08 0.03 0.42 -0.75 4.35 3.97 2gwdA1 LEU 407 HB2 -0.06 0.06 0.04 -0.04 1.64 1.64 2gwdA1 LEU 407 HB3 -0.06 -0.04 -0.05 -0.04 1.64 1.44 2gwdA1 LEU 407 HG -0.56 0.09 0.03 -0.04 1.64 1.16 2gwdA1 LEU 407 HD13 -1.35 -0.02 -0.14 -0.04 0.93 -0.63 2gwdA1 LEU 407 HD23 -0.25 0.02 -0.08 -0.04 0.89 0.54 2gwdA1 LEU 408 H 0.06 0.48 -0.10 -0.55 8.37 8.27 2gwdA1 LEU 408 HA 0.09 0.14 0.77 -0.75 4.35 4.60 2gwdA1 LEU 408 HB2 -0.01 0.09 -0.00 -0.04 1.64 1.68 2gwdA1 LEU 408 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2gwdA1 LEU 408 HG 0.28 0.03 -0.09 -0.04 1.64 1.81 2gwdA1 LEU 408 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2gwdA1 LEU 408 HD23 0.11 0.01 -0.23 -0.04 0.89 0.75 2gwdA1 TYR 409 H 0.22 0.56 0.09 -0.55 8.29 8.62 2gwdA1 TYR 409 HA 0.28 0.13 0.69 -0.75 4.56 4.91 2gwdA1 TYR 409 HB2 0.14 0.23 0.15 -0.04 3.06 3.54 2gwdA1 TYR 409 HB3 0.27 -0.04 0.09 -0.04 2.98 3.26 2gwdA1 TYR 409 HD2 -0.01 0.03 -0.22 -0.04 7.15 6.91 2gwdA1 TYR 409 HE2 -0.25 0.11 -0.11 -0.04 6.85 6.56 2gwdA1 ASP 410 H 0.19 0.22 -0.27 -0.55 8.40 7.98 2gwdA1 ASP 410 HA 0.14 0.18 0.84 -0.75 4.63 5.03 2gwdA1 ASP 410 HB2 0.10 0.16 0.09 -0.04 2.71 3.01 2gwdA1 ASP 410 HB3 0.08 0.06 0.14 -0.04 2.70 2.94 2gwdA1 GLU 411 H 0.09 0.21 0.06 -0.55 8.60 8.42 2gwdA1 GLU 411 HA 0.13 0.17 0.31 -0.75 4.29 4.13 2gwdA1 GLU 411 HB2 0.10 0.05 0.08 -0.04 2.09 2.28 2gwdA1 GLU 411 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 2gwdA1 GLU 411 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 2gwdA1 GLU 411 HG3 0.05 -0.00 -0.13 -0.04 2.34 2.21 2gwdA1 ASP 412 H 0.04 0.08 -0.15 -0.55 8.40 7.82 2gwdA1 ASP 412 HA 0.02 0.11 0.44 -0.75 4.63 4.45 2gwdA1 ASP 412 HB2 0.02 -0.02 0.06 -0.04 2.71 2.72 2gwdA1 ASP 412 HB3 0.01 0.05 -0.04 -0.04 2.70 2.69 2gwdA1 VAL 413 H 0.03 0.05 -0.16 -0.55 8.24 7.61 2gwdA1 VAL 413 HA 0.00 0.01 0.47 -0.75 4.13 3.86 2gwdA1 VAL 413 HB 0.03 0.10 0.10 -0.04 2.12 2.31 2gwdA1 VAL 413 HG13 -0.03 0.06 -0.10 -0.04 0.97 0.86 2gwdA1 VAL 413 HG23 0.01 -0.03 0.04 -0.04 0.95 0.93 2gwdA1 LEU 414 H 0.06 0.51 -0.19 -0.55 8.37 8.19 2gwdA1 LEU 414 HA 0.03 0.16 0.50 -0.75 4.35 4.28 2gwdA1 LEU 414 HB2 0.08 0.13 0.12 -0.04 1.64 1.92 2gwdA1 LEU 414 HB3 0.07 0.02 0.13 -0.04 1.64 1.81 2gwdA1 LEU 414 HG 0.03 -0.06 -0.20 -0.04 1.64 1.38 2gwdA1 LEU 414 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2gwdA1 LEU 414 HD23 0.06 0.00 -0.01 -0.04 0.89 0.91 2gwdA1 GLN 415 H 0.03 0.40 -0.21 -0.55 8.47 8.14 2gwdA1 GLN 415 HA 0.00 0.00 0.45 -0.75 4.36 4.06 2gwdA1 GLN 415 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 2gwdA1 GLN 415 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 2gwdA1 GLN 415 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.33 2gwdA1 GLN 415 HG3 -0.00 -0.03 -0.16 -0.04 2.39 2.16 2gwdA1 GLN 415 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 2gwdA1 GLN 415 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2gwdA1 SER 416 H 0.00 0.57 -0.06 -0.55 8.46 8.43 2gwdA1 SER 416 HA -0.02 -0.03 0.51 -0.75 4.49 4.19 2gwdA1 SER 416 HB2 -0.01 0.14 0.17 -0.04 3.95 4.20 2gwdA1 SER 416 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2gwdA1 VAL 417 H -0.02 0.64 -0.18 -0.55 8.24 8.12 2gwdA1 VAL 417 HA -0.08 -0.01 0.44 -0.75 4.13 3.72 2gwdA1 VAL 417 HB -0.02 0.19 0.16 -0.04 2.12 2.41 2gwdA1 VAL 417 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.78 2gwdA1 VAL 417 HG23 -0.04 0.04 0.00 -0.04 0.95 0.91 2gwdA1 LEU 418 H -0.03 0.47 -0.07 -0.55 8.37 8.19 2gwdA1 LEU 418 HA -0.07 0.04 0.40 -0.75 4.35 3.97 2gwdA1 LEU 418 HB2 -0.02 0.10 0.20 -0.04 1.64 1.88 2gwdA1 LEU 418 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.54 2gwdA1 LEU 418 HG -0.01 0.24 0.07 -0.04 1.64 1.90 2gwdA1 LEU 418 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2gwdA1 LEU 418 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2gwdA1 ASP 419 H -0.04 0.62 -0.09 -0.55 8.40 8.33 2gwdA1 ASP 419 HA -0.04 0.01 0.51 -0.75 4.63 4.36 2gwdA1 ASP 419 HB2 -0.03 0.09 0.15 -0.04 2.71 2.88 2gwdA1 ASP 419 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 2gwdA1 LEU 420 H -0.09 0.57 -0.15 -0.55 8.37 8.15 2gwdA1 LEU 420 HA -0.05 -0.03 0.40 -0.75 4.35 3.92 2gwdA1 LEU 420 HB2 -0.06 0.05 0.14 -0.04 1.64 1.73 2gwdA1 LEU 420 HB3 -0.17 0.14 0.18 -0.04 1.64 1.75 2gwdA1 LEU 420 HG -0.10 -0.00 -0.16 -0.04 1.64 1.33 2gwdA1 LEU 420 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 2gwdA1 LEU 420 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2gwdA1 THR 421 H -0.34 0.46 -0.32 -0.55 8.28 7.53 2gwdA1 THR 421 HA -1.82 0.07 0.58 -0.75 4.39 2.46 2gwdA1 THR 421 HB -0.94 -0.07 0.13 -0.04 4.32 3.40 2gwdA1 THR 421 HG23 -1.24 -0.01 -0.09 -0.04 1.22 -0.16 2gwdA1 ALA 422 H -0.19 0.33 -0.43 -0.55 8.40 7.57 2gwdA1 ALA 422 HA -0.04 0.06 0.26 -0.75 4.34 3.86 2gwdA1 ALA 422 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2gwdA1 ASP 423 H 0.04 0.13 -0.16 -0.55 8.40 7.86 2gwdA1 ASP 423 HA 0.08 0.21 0.78 -0.75 4.63 4.95 2gwdA1 ASP 423 HB2 0.08 -0.04 0.14 -0.04 2.71 2.85 2gwdA1 ASP 423 HB3 0.07 -0.01 0.01 -0.04 2.70 2.72 2gwdA1 TRP 424 H 0.20 0.43 -0.44 -0.55 7.97 7.61 2gwdA1 TRP 424 HA 0.07 -0.05 0.62 -0.75 4.62 4.50 2gwdA1 TRP 424 HB2 -0.03 0.21 0.12 -0.04 3.23 3.49 2gwdA1 TRP 424 HB3 0.01 -0.07 -0.01 -0.04 3.23 3.11 2gwdA1 TRP 424 HD1 0.14 -0.10 -0.25 -0.04 7.22 6.97 2gwdA1 TRP 424 HE1 0.27 0.02 -0.02 -0.04 10.20 10.43 2gwdA1 TRP 424 HE3 -0.05 -0.00 0.02 -0.04 7.59 7.51 2gwdA1 TRP 424 HZ2 0.04 -0.03 -0.07 -0.04 7.44 7.34 2gwdA1 TRP 424 HZ3 -0.08 0.32 -0.01 -0.04 7.13 7.31 2gwdA1 TRP 424 HH2 -0.13 -0.05 -0.07 -0.04 7.19 6.90 2gwdA1 THR 425 H 0.10 0.02 0.21 -0.55 8.28 8.07 2gwdA1 THR 425 HA 0.01 0.27 0.52 -0.75 4.39 4.44 2gwdA1 THR 425 HB 0.00 0.01 0.16 -0.04 4.32 4.45 2gwdA1 THR 425 HG23 0.03 0.06 0.07 -0.04 1.22 1.33 2gwdA1 PRO 426 HA -0.13 0.14 0.51 -0.51 4.44 4.46 2gwdA1 PRO 426 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.26 2gwdA1 PRO 426 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2gwdA1 PRO 426 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 2gwdA1 PRO 426 HG3 -0.05 0.12 0.10 -0.04 2.03 2.16 2gwdA1 PRO 426 HD2 -0.02 0.05 0.24 -0.04 3.68 3.92 2gwdA1 PRO 426 HD3 -0.05 0.28 0.22 -0.04 3.65 4.06 2gwdA1 ALA 427 H -0.01 0.14 -0.13 -0.55 8.40 7.85 2gwdA1 ALA 427 HA -0.00 0.10 0.48 -0.75 4.34 4.16 2gwdA1 ALA 427 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 2gwdA1 GLU 428 H -0.01 0.07 -0.24 -0.55 8.60 7.87 2gwdA1 GLU 428 HA 0.00 0.07 0.47 -0.75 4.29 4.08 2gwdA1 GLU 428 HB2 0.02 0.01 0.20 -0.04 2.09 2.29 2gwdA1 GLU 428 HB3 0.03 0.07 -0.01 -0.04 1.99 2.05 2gwdA1 GLU 428 HG2 -0.05 0.03 0.06 -0.04 2.34 2.34 2gwdA1 GLU 428 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.27 2gwdA1 ARG 429 H -0.01 0.58 -0.07 -0.55 8.46 8.40 2gwdA1 ARG 429 HA -0.02 0.07 0.51 -0.75 4.34 4.14 2gwdA1 ARG 429 HB2 -0.07 0.04 0.11 -0.04 1.90 1.94 2gwdA1 ARG 429 HB3 0.01 0.03 -0.01 -0.04 1.80 1.78 2gwdA1 ARG 429 HG2 0.24 -0.00 0.02 -0.04 1.67 1.88 2gwdA1 ARG 429 HG3 0.03 0.10 -0.10 -0.04 1.67 1.65 2gwdA1 ARG 429 HD2 -0.07 -0.00 -0.08 -0.04 3.22 3.03 2gwdA1 ARG 429 HD3 -0.30 0.07 -0.05 -0.04 3.22 2.90 2gwdA1 GLU 430 H -0.01 0.50 -0.17 -0.55 8.60 8.37 2gwdA1 GLU 430 HA 0.02 0.00 0.40 -0.75 4.29 3.95 2gwdA1 GLU 430 HB2 0.01 0.01 0.13 -0.04 2.09 2.19 2gwdA1 GLU 430 HB3 0.01 0.04 0.21 -0.04 1.99 2.20 2gwdA1 GLU 430 HG2 0.02 -0.03 0.00 -0.04 2.34 2.30 2gwdA1 GLU 430 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 2gwdA1 MET 431 H -0.00 0.64 -0.11 -0.55 8.47 8.45 2gwdA1 MET 431 HA 0.01 -0.01 0.41 -0.75 4.52 4.18 2gwdA1 MET 431 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2gwdA1 MET 431 HB3 0.00 0.10 0.24 -0.04 2.03 2.33 2gwdA1 MET 431 HG2 0.01 -0.04 0.01 -0.04 2.63 2.56 2gwdA1 MET 431 HG3 0.00 -0.04 0.00 -0.04 2.56 2.48 2gwdA1 MET 431 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.06 2gwdA1 LEU 432 H -0.05 0.65 -0.03 -0.55 8.37 8.39 2gwdA1 LEU 432 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 2gwdA1 LEU 432 HB2 -0.11 0.14 0.21 -0.04 1.64 1.84 2gwdA1 LEU 432 HB3 -0.13 -0.06 0.00 -0.04 1.64 1.41 2gwdA1 LEU 432 HG -0.28 0.12 0.09 -0.04 1.64 1.54 2gwdA1 LEU 432 HD13 -1.00 -0.02 -0.02 -0.04 0.93 -0.15 2gwdA1 LEU 432 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.52 2gwdA1 ARG 433 H 0.01 0.59 -0.14 -0.55 8.46 8.37 2gwdA1 ARG 433 HA 0.05 -0.04 0.41 -0.75 4.34 4.00 2gwdA1 ARG 433 HB2 0.04 0.05 0.13 -0.04 1.90 2.09 2gwdA1 ARG 433 HB3 0.04 0.12 0.15 -0.04 1.80 2.07 2gwdA1 ARG 433 HG2 0.06 -0.02 0.05 -0.04 1.67 1.72 2gwdA1 ARG 433 HG3 0.05 -0.07 -0.03 -0.04 1.67 1.59 2gwdA1 ARG 433 HD2 0.06 -0.09 -0.05 -0.04 3.22 3.10 2gwdA1 ARG 433 HD3 0.08 0.07 -0.36 -0.04 3.22 2.97 2gwdA1 ASN 434 H 0.04 0.44 -0.18 -0.55 8.53 8.28 2gwdA1 ASN 434 HA 0.11 0.08 0.55 -0.75 4.76 4.74 2gwdA1 ASN 434 HB2 0.05 0.05 0.15 -0.04 2.88 3.09 2gwdA1 ASN 434 HB3 0.08 -0.07 0.04 -0.04 2.79 2.81 2gwdA1 ASN 434 HD21 0.05 -0.07 -0.02 -0.04 7.03 6.94 2gwdA1 ASN 434 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.61 2gwdA1 LYS 435 H 0.03 0.60 0.05 -0.55 8.42 8.55 2gwdA1 LYS 435 HA 0.03 0.10 0.74 -0.75 4.32 4.44 2gwdA1 LYS 435 HB2 0.00 0.10 0.10 -0.04 1.87 2.04 2gwdA1 LYS 435 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 2gwdA1 LYS 435 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2gwdA1 LYS 435 HG3 0.02 0.06 0.00 -0.04 1.46 1.49 2gwdA1 LYS 435 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2gwdA1 LYS 435 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2gwdA1 LYS 435 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.93 2gwdA1 LYS 435 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2gwdA1 VAL 436 H 0.03 0.67 0.06 -0.55 8.24 8.45 2gwdA1 VAL 436 HA -0.00 -0.03 0.45 -0.75 4.13 3.80 2gwdA1 VAL 436 HB 0.04 0.21 0.16 -0.04 2.12 2.48 2gwdA1 VAL 436 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2gwdA1 VAL 436 HG23 -0.02 0.02 0.04 -0.04 0.95 0.96 2gwdA1 PRO 437 HA 0.12 -0.11 0.52 -0.51 4.44 4.46 2gwdA1 PRO 437 HB2 0.37 0.11 -0.07 -0.04 2.28 2.65 2gwdA1 PRO 437 HB3 0.22 0.12 0.11 -0.04 2.02 2.43 2gwdA1 PRO 437 HG2 0.19 0.15 -0.04 -0.04 2.03 2.29 2gwdA1 PRO 437 HG3 0.14 -0.06 -0.01 -0.04 2.03 2.06 2gwdA1 PRO 437 HD2 0.11 0.16 -0.65 -0.04 3.68 3.27 2gwdA1 PRO 437 HD3 0.09 0.17 0.00 -0.04 3.65 3.87 2gwdA1 VAL 438 H 0.03 0.44 -0.41 -0.55 8.24 7.75 2gwdA1 VAL 438 HA -0.27 0.07 0.82 -0.75 4.13 4.00 2gwdA1 VAL 438 HB -0.12 0.07 0.20 -0.04 2.12 2.23 2gwdA1 VAL 438 HG13 -0.31 0.03 -0.00 -0.04 0.97 0.65 2gwdA1 VAL 438 HG23 -0.37 0.01 0.02 -0.04 0.95 0.57 2gwdA1 THR 439 H -0.04 0.50 0.18 -0.55 8.28 8.37 2gwdA1 THR 439 HA -0.07 0.21 0.75 -0.75 4.39 4.53 2gwdA1 THR 439 HB -0.05 -0.10 -0.20 -0.04 4.32 3.93 2gwdA1 THR 439 HG23 -0.07 0.01 -0.12 -0.04 1.22 0.99 2gwdA1 GLY 440 H -0.02 0.62 0.19 -0.55 8.43 8.68 2gwdA1 GLY 440 HA2 -0.02 0.09 0.41 -0.51 4.01 3.99 2gwdA1 GLY 440 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.77 2gwdA1 LEU 441 H -0.05 0.19 0.22 -0.55 8.37 8.18 2gwdA1 LEU 441 HA -0.05 0.06 0.39 -0.75 4.35 3.99 2gwdA1 LEU 441 HB2 -0.07 0.19 0.04 -0.04 1.64 1.76 2gwdA1 LEU 441 HB3 -0.08 -0.09 0.10 -0.04 1.64 1.53 2gwdA1 LEU 441 HG -0.07 0.01 -0.14 -0.04 1.64 1.40 2gwdA1 LEU 441 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.67 2gwdA1 LEU 441 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.65 2gwdA1 LYS 442 H -0.05 0.40 -0.01 -0.55 8.42 8.20 2gwdA1 LYS 442 HA -0.06 0.04 0.74 -0.75 4.32 4.28 2gwdA1 LYS 442 HB2 -0.05 0.15 0.12 -0.04 1.87 2.06 2gwdA1 LYS 442 HB3 -0.04 -0.05 0.15 -0.04 1.79 1.81 2gwdA1 LYS 442 HG2 -0.06 -0.02 0.05 -0.04 1.46 1.40 2gwdA1 LYS 442 HG3 -0.06 0.05 0.11 -0.04 1.46 1.52 2gwdA1 LYS 442 HD2 -0.05 -0.00 0.05 -0.04 1.69 1.65 2gwdA1 LYS 442 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 2gwdA1 LYS 442 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 2gwdA1 LYS 442 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 2gwdA1 THR 443 H -0.04 0.33 -0.61 -0.55 8.28 7.41 2gwdA1 THR 443 HA -0.02 0.07 0.43 -0.75 4.39 4.11 2gwdA1 THR 443 HB -0.03 -0.09 0.03 -0.04 4.32 4.19 2gwdA1 THR 443 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.10 2gwdA1 PRO 444 HA 0.03 0.13 0.62 -0.51 4.44 4.71 2gwdA1 PRO 444 HB2 -0.00 -0.06 0.03 -0.04 2.28 2.21 2gwdA1 PRO 444 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 2gwdA1 PRO 444 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.05 2gwdA1 PRO 444 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2gwdA1 PRO 444 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 2gwdA1 PRO 444 HD3 -0.02 0.22 0.29 -0.04 3.65 4.10 2gwdA1 PHE 445 H 0.09 0.78 0.10 -0.55 8.34 8.75 2gwdA1 PHE 445 HA -0.12 0.04 0.44 -0.75 4.62 4.23 2gwdA1 PHE 445 HB2 -0.14 0.12 -0.19 -0.04 3.15 2.91 2gwdA1 PHE 445 HB3 -0.09 -0.06 -0.18 -0.04 3.06 2.70 2gwdA1 PHE 445 HD2 -0.19 0.02 -0.04 -0.04 7.28 7.03 2gwdA1 PHE 445 HE2 -0.41 -0.02 -0.05 -0.04 7.38 6.86 2gwdA1 PHE 445 HZ -1.85 -0.01 -0.04 -0.04 7.32 5.37 2gwdA1 ARG 446 H -0.37 0.14 0.03 -0.55 8.46 7.71 2gwdA1 ARG 446 HA -0.27 0.04 0.33 -0.75 4.34 3.69 2gwdA1 ARG 446 HB2 -0.39 0.14 -0.08 -0.04 1.90 1.53 2gwdA1 ARG 446 HB3 -0.25 -0.00 0.17 -0.04 1.80 1.68 2gwdA1 ARG 446 HG2 -0.52 0.01 0.03 -0.04 1.67 1.16 2gwdA1 ARG 446 HG3 -1.61 -0.05 -0.14 -0.04 1.67 -0.18 2gwdA1 ARG 446 HD2 -0.51 0.04 -0.08 -0.04 3.22 2.62 2gwdA1 ARG 446 HD3 -0.22 0.01 -0.01 -0.04 3.22 2.95 2gwdA1 ASP 447 H -0.10 0.13 0.20 -0.55 8.40 8.09 2gwdA1 ASP 447 HA -0.05 0.15 0.50 -0.75 4.63 4.48 2gwdA1 ASP 447 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 2gwdA1 ASP 447 HB3 -0.04 0.02 0.19 -0.04 2.70 2.83 2gwdA1 GLY 448 H 0.00 0.38 -0.51 -0.55 8.43 7.76 2gwdA1 GLY 448 HA2 0.09 0.13 0.62 -0.51 4.01 4.35 2gwdA1 GLY 448 HA3 0.17 -0.04 0.31 -0.51 4.01 3.95 2gwdA1 LEU 449 H 0.51 0.09 0.18 -0.55 8.37 8.61 2gwdA1 LEU 449 HA 0.05 0.24 0.89 -0.75 4.35 4.78 2gwdA1 LEU 449 HB2 -0.30 -0.15 0.08 -0.04 1.64 1.23 2gwdA1 LEU 449 HB3 -0.08 0.21 0.13 -0.04 1.64 1.86 2gwdA1 LEU 449 HG 0.10 -0.11 -0.06 -0.04 1.64 1.53 2gwdA1 LEU 449 HD13 -0.06 0.01 0.03 -0.04 0.93 0.86 2gwdA1 LEU 449 HD23 0.01 0.08 -0.16 -0.04 0.89 0.78 2gwdA1 LEU 450 H -0.01 0.77 0.12 -0.55 8.37 8.70 2gwdA1 LEU 450 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 2gwdA1 LEU 450 HB2 -0.06 0.16 0.08 -0.04 1.64 1.78 2gwdA1 LEU 450 HB3 -0.05 0.02 0.14 -0.04 1.64 1.70 2gwdA1 LEU 450 HG -0.04 -0.10 -0.06 -0.04 1.64 1.39 2gwdA1 LEU 450 HD13 -0.23 -0.02 0.01 -0.04 0.93 0.66 2gwdA1 LEU 450 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 2gwdA1 LYS 451 H -0.13 0.57 -0.06 -0.55 8.42 8.24 2gwdA1 LYS 451 HA -0.09 0.00 0.42 -0.75 4.32 3.90 2gwdA1 LYS 451 HB2 -0.18 0.11 0.09 -0.04 1.87 1.85 2gwdA1 LYS 451 HB3 -0.50 -0.09 0.03 -0.04 1.79 1.19 2gwdA1 LYS 451 HG2 -0.18 -0.06 -0.26 -0.04 1.46 0.92 2gwdA1 LYS 451 HG3 -0.11 0.10 0.04 -0.04 1.46 1.46 2gwdA1 LYS 451 HD2 -0.07 0.15 -0.22 -0.04 1.69 1.51 2gwdA1 LYS 451 HD3 -0.12 0.01 -0.08 -0.04 1.68 1.45 2gwdA1 LYS 451 HE2 -0.40 -0.09 -0.04 -0.04 2.99 2.43 2gwdA1 LYS 451 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.82 2gwdA1 HIS 452 H -0.28 0.35 -0.28 -0.55 8.41 7.66 2gwdA1 HIS 452 HA 0.04 0.06 0.46 -0.75 4.63 4.44 2gwdA1 HIS 452 HB2 0.07 0.13 0.13 -0.04 3.26 3.55 2gwdA1 HIS 452 HB3 0.05 -0.01 0.08 -0.04 3.20 3.28 2gwdA1 HIS 452 HD2 0.02 0.04 -0.03 -0.04 6.97 6.95 2gwdA1 HIS 452 HE1 0.01 0.05 0.07 -0.04 7.75 7.84 2gwdA1 VAL 453 H 0.13 0.32 -0.11 -0.55 8.24 8.03 2gwdA1 VAL 453 HA 0.18 0.04 0.49 -0.75 4.13 4.10 2gwdA1 VAL 453 HB 0.09 0.15 0.15 -0.04 2.12 2.46 2gwdA1 VAL 453 HG13 0.35 -0.01 -0.09 -0.04 0.97 1.17 2gwdA1 VAL 453 HG23 0.24 0.01 0.00 -0.04 0.95 1.17 2gwdA1 ALA 454 H 0.05 0.63 -0.02 -0.55 8.40 8.51 2gwdA1 ALA 454 HA 0.08 -0.03 0.44 -0.75 4.34 4.08 2gwdA1 ALA 454 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 2gwdA1 GLU 455 H 0.05 0.51 -0.26 -0.55 8.60 8.35 2gwdA1 GLU 455 HA 0.03 0.00 0.47 -0.75 4.29 4.04 2gwdA1 GLU 455 HB2 0.08 0.18 0.15 -0.04 2.09 2.46 2gwdA1 GLU 455 HB3 0.05 -0.07 -0.01 -0.04 1.99 1.91 2gwdA1 GLU 455 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 2gwdA1 GLU 455 HG3 0.03 0.28 0.06 -0.04 2.34 2.67 2gwdA1 ASP 456 H 0.08 0.41 -0.15 -0.55 8.40 8.19 2gwdA1 ASP 456 HA 0.04 0.00 0.43 -0.75 4.63 4.35 2gwdA1 ASP 456 HB2 0.08 0.20 0.21 -0.04 2.71 3.16 2gwdA1 ASP 456 HB3 0.05 -0.05 0.02 -0.04 2.70 2.67 2gwdA1 VAL 457 H 0.05 0.54 -0.10 -0.55 8.24 8.18 2gwdA1 VAL 457 HA -0.03 0.02 0.38 -0.75 4.13 3.74 2gwdA1 VAL 457 HB 0.08 0.06 0.10 -0.04 2.12 2.32 2gwdA1 VAL 457 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.70 2gwdA1 VAL 457 HG23 0.06 0.05 -0.02 -0.04 0.95 1.00 2gwdA1 LEU 458 H 0.04 0.65 -0.15 -0.55 8.37 8.36 2gwdA1 LEU 458 HA 0.03 0.00 0.45 -0.75 4.35 4.08 2gwdA1 LEU 458 HB2 0.07 0.08 0.11 -0.04 1.64 1.85 2gwdA1 LEU 458 HB3 0.03 0.10 0.12 -0.04 1.64 1.85 2gwdA1 LEU 458 HG 0.02 -0.06 -0.17 -0.04 1.64 1.39 2gwdA1 LEU 458 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2gwdA1 LEU 458 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2gwdA1 LYS 459 H 0.01 0.54 -0.17 -0.55 8.42 8.25 2gwdA1 LYS 459 HA 0.00 -0.03 0.46 -0.75 4.32 4.00 2gwdA1 LYS 459 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 2gwdA1 LYS 459 HB3 0.01 0.16 0.16 -0.04 1.79 2.08 2gwdA1 LYS 459 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 2gwdA1 LYS 459 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 2gwdA1 LYS 459 HD2 0.01 0.05 -0.07 -0.04 1.69 1.63 2gwdA1 LYS 459 HD3 -0.00 -0.03 -0.46 -0.04 1.68 1.14 2gwdA1 LYS 459 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2gwdA1 LYS 459 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2gwdA1 LEU 460 H -0.02 0.56 -0.16 -0.55 8.37 8.20 2gwdA1 LEU 460 HA -0.02 -0.05 0.40 -0.75 4.35 3.93 2gwdA1 LEU 460 HB2 -0.07 0.15 0.14 -0.04 1.64 1.82 2gwdA1 LEU 460 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.47 2gwdA1 LEU 460 HG -0.01 0.10 0.05 -0.04 1.64 1.74 2gwdA1 LEU 460 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2gwdA1 LEU 460 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2gwdA1 ALA 461 H -0.11 0.64 -0.14 -0.55 8.40 8.25 2gwdA1 ALA 461 HA -0.14 -0.02 0.20 -0.75 4.34 3.63 2gwdA1 ALA 461 HB3 -0.25 0.04 0.12 -0.04 1.41 1.28 2gwdA1 LYS 462 H -0.02 0.64 -0.17 -0.55 8.42 8.31 2gwdA1 LYS 462 HA 0.02 -0.07 0.45 -0.75 4.32 3.97 2gwdA1 LYS 462 HB2 0.00 0.17 0.16 -0.04 1.87 2.16 2gwdA1 LYS 462 HB3 0.01 -0.11 0.00 -0.04 1.79 1.66 2gwdA1 LYS 462 HG2 0.02 -0.09 0.00 -0.04 1.46 1.35 2gwdA1 LYS 462 HG3 0.01 0.31 0.06 -0.04 1.46 1.80 2gwdA1 LYS 462 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 2gwdA1 LYS 462 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.53 2gwdA1 LYS 462 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 2gwdA1 LYS 462 HE3 0.01 0.04 -0.08 -0.04 2.99 2.92 2gwdA1 ASP 463 H -0.00 0.68 -0.02 -0.55 8.40 8.51 2gwdA1 ASP 463 HA 0.01 -0.03 0.54 -0.75 4.63 4.39 2gwdA1 ASP 463 HB2 -0.01 0.25 0.23 -0.04 2.71 3.14 2gwdA1 ASP 463 HB3 0.00 -0.10 -0.01 -0.04 2.70 2.56 2gwdA1 GLY 464 H -0.00 0.63 -0.17 -0.55 8.43 8.34 2gwdA1 GLY 464 HA2 0.04 -0.11 0.40 -0.51 4.01 3.83 2gwdA1 GLY 464 HA3 0.03 0.40 0.43 -0.51 4.01 4.37 2gwdA1 LEU 465 H 0.03 0.55 -0.02 -0.55 8.37 8.38 2gwdA1 LEU 465 HA 0.10 0.04 0.50 -0.75 4.35 4.23 2gwdA1 LEU 465 HB2 0.06 0.11 0.10 -0.04 1.64 1.86 2gwdA1 LEU 465 HB3 0.10 -0.26 -0.15 -0.04 1.64 1.28 2gwdA1 LEU 465 HG 0.04 0.28 0.08 -0.04 1.64 1.99 2gwdA1 LEU 465 HD13 0.10 0.02 -0.20 -0.04 0.93 0.80 2gwdA1 LEU 465 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 2gwdA1 GLU 466 H 0.03 0.74 -0.09 -0.55 8.60 8.73 2gwdA1 GLU 466 HA 0.04 -0.13 0.47 -0.75 4.29 3.91 2gwdA1 GLU 466 HB2 0.02 -0.02 0.13 -0.04 2.09 2.19 2gwdA1 GLU 466 HB3 0.02 0.20 0.25 -0.04 1.99 2.41 2gwdA1 GLU 466 HG2 0.01 0.02 -0.23 -0.04 2.34 2.10 2gwdA1 GLU 466 HG3 0.02 -0.08 0.04 -0.04 2.34 2.27 2gwdA1 ARG 467 H 0.02 0.61 -0.07 -0.55 8.46 8.47 2gwdA1 ARG 467 HA -0.01 0.01 0.37 -0.75 4.34 3.96 2gwdA1 ARG 467 HB2 0.02 0.10 0.16 -0.04 1.90 2.14 2gwdA1 ARG 467 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 2gwdA1 ARG 467 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.65 2gwdA1 ARG 467 HG3 0.01 0.04 0.08 -0.04 1.67 1.75 2gwdA1 ARG 467 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2gwdA1 ARG 467 HD3 0.01 -0.09 0.01 -0.04 3.22 3.11 2gwdA1 ARG 468 H 0.02 0.39 -0.29 -0.55 8.46 8.04 2gwdA1 ARG 468 HA -0.09 0.06 0.54 -0.75 4.34 4.10 2gwdA1 ARG 468 HB2 0.09 0.08 0.17 -0.04 1.90 2.20 2gwdA1 ARG 468 HB3 0.03 -0.10 0.05 -0.04 1.80 1.73 2gwdA1 ARG 468 HG2 0.13 0.02 0.06 -0.04 1.67 1.83 2gwdA1 ARG 468 HG3 0.11 0.11 0.02 -0.04 1.67 1.87 2gwdA1 ARG 468 HD2 0.29 0.04 -0.12 -0.04 3.22 3.39 2gwdA1 ARG 468 HD3 0.18 -0.05 -0.13 -0.04 3.22 3.18 2gwdA1 GLY 469 H -0.05 0.46 -0.27 -0.55 8.43 8.02 2gwdA1 GLY 469 HA2 -0.05 0.03 0.34 -0.51 4.01 3.82 2gwdA1 GLY 469 HA3 -0.16 0.11 0.37 -0.51 4.01 3.82 2gwdA1 TYR 470 H 0.05 0.10 -0.23 -0.55 8.29 7.65 2gwdA1 TYR 470 HA 0.11 0.26 0.78 -0.75 4.56 4.96 2gwdA1 TYR 470 HB2 0.11 -0.07 0.00 -0.04 3.06 3.07 2gwdA1 TYR 470 HB3 0.21 -0.09 0.12 -0.04 2.98 3.17 2gwdA1 TYR 470 HD2 0.09 -0.03 -0.01 -0.04 7.15 7.16 2gwdA1 TYR 470 HE2 0.06 0.03 0.02 -0.04 6.85 6.92 2gwdA1 LYS 471 H 0.15 0.14 -0.13 -0.55 8.42 8.02 2gwdA1 LYS 471 HA 0.12 0.01 0.30 -0.75 4.32 3.99 2gwdA1 LYS 471 HB2 0.20 0.09 0.24 -0.04 1.87 2.36 2gwdA1 LYS 471 HB3 0.10 -0.03 0.13 -0.04 1.79 1.95 2gwdA1 LYS 471 HG2 0.13 0.08 -0.47 -0.04 1.46 1.16 2gwdA1 LYS 471 HG3 0.06 0.01 -0.07 -0.04 1.46 1.43 2gwdA1 LYS 471 HD2 0.05 0.00 -0.04 -0.04 1.69 1.67 2gwdA1 LYS 471 HD3 0.08 -0.10 -0.11 -0.04 1.68 1.52 2gwdA1 LYS 471 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2gwdA1 LYS 471 HE3 0.09 0.18 -0.09 -0.04 2.99 3.12 2gwdA1 GLU 472 H 0.17 0.16 -0.13 -0.55 8.60 8.25 2gwdA1 GLU 472 HA 0.08 0.21 0.54 -0.75 4.29 4.36 2gwdA1 GLU 472 HB2 0.15 0.08 -0.00 -0.04 2.09 2.28 2gwdA1 GLU 472 HB3 0.19 0.01 0.08 -0.04 1.99 2.23 2gwdA1 GLU 472 HG2 -0.17 -0.16 -0.00 -0.04 2.34 1.96 2gwdA1 GLU 472 HG3 0.18 0.09 -0.27 -0.04 2.34 2.30 2gwdA1 VAL 473 H 0.08 0.11 -0.30 -0.55 8.24 7.58 2gwdA1 VAL 473 HA 0.08 0.12 0.20 -0.75 4.13 3.77 2gwdA1 VAL 473 HB 0.05 -0.00 0.00 -0.04 2.12 2.13 2gwdA1 VAL 473 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2gwdA1 VAL 473 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 2gwdA1 GLY 474 H -0.04 0.17 -0.29 -0.55 8.43 7.72 2gwdA1 GLY 474 HA2 -0.05 0.06 0.36 -0.51 4.01 3.86 2gwdA1 GLY 474 HA3 -0.15 0.09 0.25 -0.51 4.01 3.69 2gwdA1 PHE 475 H -0.06 0.42 -0.42 -0.55 8.34 7.72 2gwdA1 PHE 475 HA 0.02 0.06 0.44 -0.75 4.62 4.38 2gwdA1 PHE 475 HB2 0.02 0.13 0.06 -0.04 3.15 3.31 2gwdA1 PHE 475 HB3 0.04 0.08 -0.04 -0.04 3.06 3.10 2gwdA1 PHE 475 HD2 -0.01 0.07 0.02 -0.04 7.28 7.31 2gwdA1 PHE 475 HE2 -0.16 -0.06 -0.11 -0.04 7.38 7.02 2gwdA1 PHE 475 HZ 0.16 -0.03 -0.01 -0.04 7.32 7.40 2gwdA1 LEU 476 H 0.08 0.54 -0.32 -0.55 8.37 8.13 2gwdA1 LEU 476 HA 0.08 0.16 0.76 -0.75 4.35 4.60 2gwdA1 LEU 476 HB2 0.05 0.13 0.04 -0.04 1.64 1.82 2gwdA1 LEU 476 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 2gwdA1 LEU 476 HG 0.12 -0.05 -0.23 -0.04 1.64 1.44 2gwdA1 LEU 476 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 2gwdA1 LEU 476 HD23 0.18 0.02 -0.14 -0.04 0.89 0.91 2gwdA1 ASN 477 H -0.00 0.57 -0.29 -0.55 8.53 8.25 2gwdA1 ASN 477 HA -0.03 0.03 0.46 -0.75 4.76 4.47 2gwdA1 ASN 477 HB2 -0.05 0.14 0.17 -0.04 2.88 3.10 2gwdA1 ASN 477 HB3 -0.04 -0.03 0.04 -0.04 2.79 2.72 2gwdA1 ASN 477 HD21 -0.04 -0.06 0.04 -0.04 7.03 6.94 2gwdA1 ASN 477 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2gwdA1 ALA 478 H -0.04 0.24 -0.31 -0.55 8.40 7.74 2gwdA1 ALA 478 HA -0.10 0.06 0.20 -0.75 4.34 3.75 2gwdA1 ALA 478 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.23 2gwdA1 VAL 479 H -0.07 0.29 -0.62 -0.55 8.24 7.29 2gwdA1 VAL 479 HA -0.20 0.22 0.90 -0.75 4.13 4.31 2gwdA1 VAL 479 HB -0.27 -0.03 0.12 -0.04 2.12 1.90 2gwdA1 VAL 479 HG13 -0.56 0.02 -0.19 -0.04 0.97 0.19 2gwdA1 VAL 479 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.78 2gwdA1 THR 480 H -0.06 0.41 -0.00 -0.55 8.28 8.08 2gwdA1 THR 480 HA -0.03 0.05 0.42 -0.75 4.39 4.08 2gwdA1 THR 480 HB -0.03 0.09 0.21 -0.04 4.32 4.54 2gwdA1 THR 480 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2gwdA1 GLU 481 H -0.06 0.22 -0.11 -0.55 8.60 8.11 2gwdA1 GLU 481 HA -0.04 0.08 0.45 -0.75 4.29 4.03 2gwdA1 GLU 481 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 2gwdA1 GLU 481 HB3 -0.06 0.06 0.01 -0.04 1.99 1.95 2gwdA1 GLU 481 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 2gwdA1 GLU 481 HG3 -0.05 0.02 -0.07 -0.04 2.34 2.20 2gwdA1 VAL 482 H -0.10 0.10 -0.34 -0.55 8.24 7.35 2gwdA1 VAL 482 HA -0.09 0.19 0.42 -0.75 4.13 3.90 2gwdA1 VAL 482 HB -0.16 0.09 0.13 -0.04 2.12 2.14 2gwdA1 VAL 482 HG13 -0.14 0.03 -0.23 -0.04 0.97 0.60 2gwdA1 VAL 482 HG23 -0.15 0.05 0.11 -0.04 0.95 0.91 2gwdA1 VAL 483 H -0.08 0.44 -0.20 -0.55 8.24 7.85 2gwdA1 VAL 483 HA -0.06 0.01 0.37 -0.75 4.13 3.69 2gwdA1 VAL 483 HB -0.03 0.08 0.12 -0.04 2.12 2.24 2gwdA1 VAL 483 HG13 -0.00 -0.00 -0.25 -0.04 0.97 0.67 2gwdA1 VAL 483 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 2gwdA1 ARG 484 H -0.04 0.47 -0.13 -0.55 8.46 8.21 2gwdA1 ARG 484 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2gwdA1 ARG 484 HB2 -0.03 0.20 0.24 -0.04 1.90 2.27 2gwdA1 ARG 484 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.74 2gwdA1 ARG 484 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 2gwdA1 ARG 484 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2gwdA1 ARG 484 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2gwdA1 ARG 484 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2gwdA1 THR 485 H -0.04 0.51 -0.17 -0.55 8.28 8.03 2gwdA1 THR 485 HA -0.03 0.11 0.58 -0.75 4.39 4.29 2gwdA1 THR 485 HB -0.04 -0.04 0.06 -0.04 4.32 4.26 2gwdA1 THR 485 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 2gwdA1 GLY 486 H -0.06 0.36 -0.29 -0.55 8.43 7.90 2gwdA1 GLY 486 HA2 -0.07 -0.02 0.28 -0.51 4.01 3.69 2gwdA1 GLY 486 HA3 -0.07 0.03 0.49 -0.51 4.01 3.95 2gwdA1 VAL 487 H -0.06 0.22 -0.14 -0.55 8.24 7.71 2gwdA1 VAL 487 HA -0.06 0.09 0.84 -0.75 4.13 4.25 2gwdA1 VAL 487 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 2gwdA1 VAL 487 HG13 -0.06 0.02 -0.12 -0.04 0.97 0.77 2gwdA1 VAL 487 HG23 -0.05 0.05 -0.22 -0.04 0.95 0.69 2gwdA1 THR 488 H -0.07 0.08 0.15 -0.55 8.28 7.89 2gwdA1 THR 488 HA -0.09 0.22 0.43 -0.75 4.39 4.19 2gwdA1 THR 488 HB -0.06 0.20 0.20 -0.04 4.32 4.62 2gwdA1 THR 488 HG23 -0.06 0.04 0.09 -0.04 1.22 1.25 2gwdA1 PRO 489 HA -0.06 0.02 0.60 -0.51 4.44 4.49 2gwdA1 PRO 489 HB2 -0.03 0.19 0.11 -0.04 2.28 2.51 2gwdA1 PRO 489 HB3 -0.04 -0.03 0.14 -0.04 2.02 2.05 2gwdA1 PRO 489 HG2 -0.12 0.10 0.07 -0.04 2.03 2.05 2gwdA1 PRO 489 HG3 -0.13 -0.02 0.16 -0.04 2.03 2.00 2gwdA1 PRO 489 HD2 -0.09 0.18 0.17 -0.04 3.68 3.91 2gwdA1 PRO 489 HD3 -0.14 0.15 0.28 -0.04 3.65 3.90 2gwdA1 ALA 490 H -0.05 0.61 0.03 -0.55 8.40 8.45 2gwdA1 ALA 490 HA -0.09 0.02 0.45 -0.75 4.34 3.96 2gwdA1 ALA 490 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.23 2gwdA1 GLU 491 H -0.08 0.10 -0.37 -0.55 8.60 7.71 2gwdA1 GLU 491 HA -0.10 0.06 0.43 -0.75 4.29 3.94 2gwdA1 GLU 491 HB2 -0.07 0.11 0.12 -0.04 2.09 2.20 2gwdA1 GLU 491 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.89 2gwdA1 GLU 491 HG2 -0.07 0.05 0.03 -0.04 2.34 2.31 2gwdA1 GLU 491 HG3 -0.08 -0.04 0.00 -0.04 2.34 2.19 2gwdA1 ASN 492 H -0.07 0.46 -0.12 -0.55 8.53 8.25 2gwdA1 ASN 492 HA -0.08 0.00 0.48 -0.75 4.76 4.41 2gwdA1 ASN 492 HB2 -0.05 0.18 0.18 -0.04 2.88 3.14 2gwdA1 ASN 492 HB3 -0.06 -0.05 0.01 -0.04 2.79 2.64 2gwdA1 ASN 492 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 2gwdA1 ASN 492 HD22 -0.07 -0.05 0.00 -0.04 7.74 7.59 2gwdA1 LEU 493 H -0.06 0.58 -0.11 -0.55 8.37 8.23 2gwdA1 LEU 493 HA -0.14 0.00 0.53 -0.75 4.35 3.99 2gwdA1 LEU 493 HB2 -0.08 0.17 0.17 -0.04 1.64 1.86 2gwdA1 LEU 493 HB3 0.35 -0.06 0.02 -0.04 1.64 1.90 2gwdA1 LEU 493 HG 0.03 0.21 0.03 -0.04 1.64 1.88 2gwdA1 LEU 493 HD13 0.14 -0.01 -0.00 -0.04 0.93 1.01 2gwdA1 LEU 493 HD23 0.26 -0.02 -0.01 -0.04 0.89 1.08 2gwdA1 LEU 494 H -0.11 0.55 -0.09 -0.55 8.37 8.17 2gwdA1 LEU 494 HA 0.10 0.00 0.40 -0.75 4.35 4.10 2gwdA1 LEU 494 HB2 -0.12 0.12 0.22 -0.04 1.64 1.83 2gwdA1 LEU 494 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 2gwdA1 LEU 494 HG -0.05 -0.02 0.02 -0.04 1.64 1.55 2gwdA1 LEU 494 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.64 2gwdA1 LEU 494 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 2gwdA1 GLU 495 H -0.11 0.49 -0.22 -0.55 8.60 8.23 2gwdA1 GLU 495 HA -0.07 0.03 0.48 -0.75 4.29 3.97 2gwdA1 GLU 495 HB2 -0.08 0.03 0.11 -0.04 2.09 2.10 2gwdA1 GLU 495 HB3 -0.12 0.17 0.17 -0.04 1.99 2.16 2gwdA1 GLU 495 HG2 -0.11 -0.03 -0.20 -0.04 2.34 1.95 2gwdA1 GLU 495 HG3 -0.08 -0.03 0.05 -0.04 2.34 2.24 2gwdA1 MET 496 H -0.36 0.49 -0.16 -0.55 8.47 7.89 2gwdA1 MET 496 HA -0.48 -0.07 0.57 -0.75 4.52 3.79 2gwdA1 MET 496 HB2 -1.50 0.16 0.19 -0.04 2.15 0.95 2gwdA1 MET 496 HB3 -2.06 -0.07 -0.00 -0.04 2.03 -0.14 2gwdA1 MET 496 HG2 -0.30 -0.08 0.04 -0.04 2.63 2.26 2gwdA1 MET 496 HG3 -0.31 0.23 0.10 -0.04 2.56 2.54 2gwdA1 MET 496 HE3 -0.08 0.02 -0.10 -0.04 2.10 1.89 2gwdA1 TYR 497 H -0.45 0.73 -0.02 -0.55 8.29 7.99 2gwdA1 TYR 497 HA 0.17 0.03 0.34 -0.75 4.56 4.34 2gwdA1 TYR 497 HB2 0.25 0.00 0.02 -0.04 3.06 3.29 2gwdA1 TYR 497 HB3 0.11 0.10 0.12 -0.04 2.98 3.28 2gwdA1 TYR 497 HD2 -0.01 0.04 -0.32 -0.04 7.15 6.82 2gwdA1 TYR 497 HE2 -0.03 0.02 -0.24 -0.04 6.85 6.56 2gwdA1 ASN 498 H 0.03 0.46 -0.36 -0.55 8.53 8.11 2gwdA1 ASN 498 HA -0.04 0.06 0.52 -0.75 4.76 4.55 2gwdA1 ASN 498 HB2 0.02 0.09 0.12 -0.04 2.88 3.06 2gwdA1 ASN 498 HB3 0.01 -0.05 0.04 -0.04 2.79 2.74 2gwdA1 ASN 498 HD21 0.17 -0.08 -0.00 -0.04 7.03 7.08 2gwdA1 ASN 498 HD22 0.10 0.28 0.03 -0.04 7.74 8.11 2gwdA1 GLY 499 H -0.13 0.37 -0.19 -0.55 8.43 7.93 2gwdA1 GLY 499 HA2 -0.05 0.11 0.79 -0.51 4.01 4.36 2gwdA1 GLY 499 HA3 -0.08 -0.04 0.46 -0.51 4.01 3.84 2gwdA1 GLU 500 H -0.13 0.12 0.23 -0.55 8.60 8.27 2gwdA1 GLU 500 HA 0.03 0.04 0.06 -0.75 4.29 3.66 2gwdA1 GLU 500 HB2 0.20 0.03 -0.06 -0.04 2.09 2.22 2gwdA1 GLU 500 HB3 0.08 -0.01 0.09 -0.04 1.99 2.11 2gwdA1 GLU 500 HG2 -0.03 -0.01 0.09 -0.04 2.34 2.35 2gwdA1 GLU 500 HG3 -0.15 -0.00 0.21 -0.04 2.34 2.36 2gwdA1 TRP 501 H 0.02 0.57 -0.17 -0.55 7.97 7.84 2gwdA1 TRP 501 HA -0.06 0.08 0.51 -0.75 4.62 4.40 2gwdA1 TRP 501 HB2 -0.12 0.06 0.02 -0.04 3.23 3.15 2gwdA1 TRP 501 HB3 -0.11 0.06 0.14 -0.04 3.23 3.28 2gwdA1 TRP 501 HD1 -0.01 0.01 -0.30 -0.04 7.22 6.88 2gwdA1 TRP 501 HE1 0.02 0.01 -0.09 -0.04 10.20 10.09 2gwdA1 TRP 501 HE3 0.04 0.21 0.03 -0.04 7.59 7.83 2gwdA1 TRP 501 HZ2 0.04 0.01 -0.09 -0.04 7.44 7.36 2gwdA1 TRP 501 HZ3 0.06 0.00 -0.02 -0.04 7.13 7.13 2gwdA1 TRP 501 HH2 0.12 0.00 -0.01 -0.04 7.19 7.26 2gwdA1 GLY 502 H 0.02 0.41 -0.31 -0.55 8.43 8.01 2gwdA1 GLY 502 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 2gwdA1 GLY 502 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 2gwdA1 GLN 503 H -0.28 0.53 -0.04 -0.55 8.47 8.14 2gwdA1 GLN 503 HA -1.62 0.04 0.22 -0.75 4.36 2.24 2gwdA1 GLN 503 HB2 -0.18 0.06 -0.04 -0.04 2.15 1.94 2gwdA1 GLN 503 HB3 -0.26 -0.05 0.17 -0.04 2.02 1.84 2gwdA1 GLN 503 HG2 -0.22 0.05 0.02 -0.04 2.40 2.22 2gwdA1 GLN 503 HG3 -0.13 -0.02 -0.09 -0.04 2.39 2.11 2gwdA1 GLN 503 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 2gwdA1 GLN 503 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2gwdA1 SER 504 H -0.21 0.28 -0.38 -0.55 8.46 7.59 2gwdA1 SER 504 HA -0.04 0.22 0.81 -0.75 4.49 4.72 2gwdA1 SER 504 HB2 -0.09 0.08 0.10 -0.04 3.95 3.99 2gwdA1 SER 504 HB3 -0.09 0.26 0.09 -0.04 3.93 4.15 2gwdA1 VAL 505 H -0.04 0.25 0.11 -0.55 8.24 8.01 2gwdA1 VAL 505 HA -0.12 0.17 0.77 -0.75 4.13 4.19 2gwdA1 VAL 505 HB -0.36 -0.06 0.02 -0.04 2.12 1.68 2gwdA1 VAL 505 HG13 -0.66 0.07 -0.21 -0.04 0.97 0.14 2gwdA1 VAL 505 HG23 -0.13 0.04 -0.25 -0.04 0.95 0.58 2gwdA1 ASP 506 H -0.18 0.12 -0.17 -0.55 8.40 7.62 2gwdA1 ASP 506 HA -0.07 0.06 0.23 -0.75 4.63 4.09 2gwdA1 ASP 506 HB2 -0.19 0.06 0.05 -0.04 2.71 2.59 2gwdA1 ASP 506 HB3 -0.20 0.03 -0.03 -0.04 2.70 2.46 2gwdA1 PRO 507 HA -0.38 0.08 0.46 -0.51 4.44 4.09 2gwdA1 PRO 507 HB2 -2.59 0.03 -0.08 -0.04 2.28 -0.41 2gwdA1 PRO 507 HB3 -0.66 0.02 0.06 -0.04 2.02 1.40 2gwdA1 PRO 507 HG2 -0.55 0.11 0.03 -0.04 2.03 1.58 2gwdA1 PRO 507 HG3 -0.35 0.05 0.00 -0.04 2.03 1.68 2gwdA1 PRO 507 HD2 -0.66 0.25 -0.32 -0.04 3.68 2.91 2gwdA1 PRO 507 HD3 -0.31 0.03 -0.06 -0.04 3.65 3.26 2gwdA1 VAL 508 H -0.89 0.47 -0.42 -0.55 8.24 6.85 2gwdA1 VAL 508 HA -0.31 -0.02 0.42 -0.75 4.13 3.46 2gwdA1 VAL 508 HB -0.20 0.01 0.08 -0.04 2.12 1.97 2gwdA1 VAL 508 HG13 -0.44 0.11 -0.14 -0.04 0.97 0.46 2gwdA1 VAL 508 HG23 0.15 -0.02 0.01 -0.04 0.95 1.05 2gwdA1 PHE 509 H -0.06 0.49 -0.38 -0.55 8.34 7.84 2gwdA1 PHE 509 HA -0.27 0.05 0.33 -0.75 4.62 3.97 2gwdA1 PHE 509 HB2 -0.31 0.19 0.04 -0.04 3.15 3.03 2gwdA1 PHE 509 HB3 -0.60 -0.02 -0.06 -0.04 3.06 2.34 2gwdA1 PHE 509 HD2 -1.37 0.07 -0.05 -0.04 7.28 5.90 2gwdA1 PHE 509 HE2 -0.34 -0.01 -0.15 -0.04 7.38 6.84 2gwdA1 PHE 509 HZ -0.23 -0.11 -0.06 -0.04 7.32 6.87 2gwdA1 GLN 510 H -0.08 0.26 -0.27 -0.55 8.47 7.84 2gwdA1 GLN 510 HA 0.10 0.15 0.81 -0.75 4.36 4.67 2gwdA1 GLN 510 HB2 -0.05 0.07 0.15 -0.04 2.15 2.27 2gwdA1 GLN 510 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2gwdA1 GLN 510 HG2 0.06 0.02 -0.02 -0.04 2.40 2.42 2gwdA1 GLN 510 HG3 0.02 -0.02 -0.11 -0.04 2.39 2.24 2gwdA1 GLN 510 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.83 2gwdA1 GLN 510 HE22 -0.11 -0.01 0.00 -0.04 7.69 7.53 2gwdA1 GLU 511 H -0.08 0.58 0.13 -0.55 8.60 8.69 2gwdA1 GLU 511 HA 0.10 0.01 0.34 -0.75 4.29 3.99 2gwdA1 GLU 511 HB2 0.25 0.00 0.05 -0.04 2.09 2.35 2gwdA1 GLU 511 HB3 0.16 -0.01 0.14 -0.04 1.99 2.24 2gwdA1 GLU 511 HG2 0.47 -0.04 -0.03 -0.04 2.34 2.70 2gwdA1 GLU 511 HG3 0.19 0.02 -0.14 -0.04 2.34 2.37 2gwdA1 LEU 512 H -0.01 0.65 -0.15 -0.55 8.37 8.32 2gwdA1 LEU 512 HA -0.00 0.15 0.84 -0.75 4.35 4.59 2gwdA1 LEU 512 HB2 -0.05 0.10 0.07 -0.04 1.64 1.72 2gwdA1 LEU 512 HB3 -0.05 -0.06 0.19 -0.04 1.64 1.68 2gwdA1 LEU 512 HG 0.10 -0.09 -0.10 -0.04 1.64 1.50 2gwdA1 LEU 512 HD13 0.08 0.06 0.04 -0.04 0.93 1.06 2gwdA1 LEU 512 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 2gwdA1 LEU 513 H 0.06 0.37 -0.54 -0.55 8.37 7.72 2gwdA1 LEU 513 HA 0.21 0.24 0.63 -0.75 4.35 4.67 2gwdA1 LEU 513 HB2 0.23 0.32 0.17 -0.04 1.64 2.32 2gwdA1 LEU 513 HB3 0.14 0.05 0.14 -0.04 1.64 1.92 2gwdA1 LEU 513 HG 0.18 0.20 -0.17 -0.04 1.64 1.81 2gwdA1 LEU 513 HD13 0.28 0.01 0.10 -0.04 0.93 1.28 2gwdA1 LEU 513 HD23 0.13 -0.04 0.02 -0.04 0.89 0.96 2gwdA1 TYR 514 H 0.30 0.49 0.22 -0.55 8.29 8.75 2gwdA1 TYR 514 HA 0.20 0.06 0.45 -0.75 4.56 4.52 2gwdA1 TYR 514 HB2 0.19 -0.01 0.09 -0.04 3.06 3.29 2gwdA1 TYR 514 HB3 0.10 -0.03 0.06 -0.04 2.98 3.08 2gwdA1 TYR 514 HD2 0.27 -0.07 -0.17 -0.04 7.15 7.14 2gwdA1 TYR 514 HE2 0.21 0.00 -0.27 -0.04 6.85 6.76