============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TRP 3 1.040 22.445 26.092 26.622 -99.200 -91.000 TRP6 3 1.020 21.815 28.238 27.381 -99.200 -91.000 PHE 4 1.000 22.676 33.697 23.358 -99.200 -91.000 HIS 5 0.900 21.528 28.192 18.413 -99.200 -91.000 HIS 23 0.900 8.387 16.089 23.807 -99.200 -91.000 PHE 26 1.000 17.322 23.477 26.515 -99.200 -91.000 PHE 38 1.000 18.768 37.977 26.391 -99.200 -91.000 HIS 50 0.900 9.169 30.601 19.051 -99.200 -91.000 PHE 59 1.000 14.588 40.408 38.986 -99.200 -91.000 TYR 60 0.840 19.581 36.930 32.226 -99.200 -91.000 TYR 63 0.840 3.954 36.145 30.369 -99.200 -91.000 PHE 68 1.000 15.400 30.748 36.954 -99.200 -91.000 TYR 77 0.840 14.148 26.395 39.145 -99.200 -91.000 TYR 78 0.840 12.148 26.772 34.810 -99.200 -91.000 HIS 94 0.900 8.240 18.128 31.335 -99.200 -91.000 TYR 97 0.840 16.892 15.042 24.625 -99.200 -91.000 TRP 109 1.040 39.313 32.151 13.863 -99.200 -91.000 TRP6 109 1.020 37.115 32.707 13.186 -99.200 -91.000 TYR 110 0.840 33.304 37.489 14.933 -99.200 -91.000 HIS 111 0.900 40.548 40.326 15.863 -99.200 -91.000 HIS 113 0.900 32.629 47.817 16.400 -99.200 -91.000 TRP 130 1.040 51.837 32.829 4.431 -99.200 -91.000 TRP6 130 1.020 50.738 33.945 2.653 -99.200 -91.000 PHE 132 1.000 43.386 32.763 10.708 -99.200 -91.000 PHE 144 1.000 30.189 37.374 9.957 -99.200 -91.000 HIS 161 0.900 41.175 43.522 3.450 -99.200 -91.000 TYR 171 0.840 27.663 31.955 7.612 -99.200 -91.000 PHE 179 1.000 33.223 25.989 3.918 -99.200 -91.000 HIS 188 0.900 37.456 24.214 2.962 -99.200 -91.000 PHE 189 1.000 37.817 28.623 2.517 -99.200 -91.000 PHE 201 1.000 46.394 28.144 -2.287 -99.200 -91.000 TYR 203 0.840 49.932 28.925 1.663 -99.200 -91.000 TYR 208 0.840 46.025 41.922 15.315 -99.200 -91.000 TYR 209 0.840 44.993 37.502 22.112 -99.200 -91.000 PHE 222 1.000 29.990 49.479 23.293 -99.200 -91.000 TRP 223 1.040 22.876 42.204 20.169 -99.200 -91.000 TRP6 223 1.020 21.697 41.995 22.210 -99.200 -91.000 PHE 226 1.000 25.633 41.585 27.830 -99.200 -91.000 HIS 238 0.900 32.596 28.818 40.177 -99.200 -91.000 TYR 254 0.840 14.463 39.050 43.571 -99.200 -91.000 PHE 260 1.000 29.157 31.713 41.744 -99.200 -91.000 HIS 262 0.900 33.656 30.480 44.565 -99.200 -91.000 TYR 279 0.840 22.238 32.151 52.977 -99.200 -91.000 TYR 284 0.840 34.212 37.648 52.379 -99.200 -91.000 TYR 299 0.840 35.236 46.677 45.176 -99.200 -91.000 PHE 313 1.000 23.764 45.413 55.254 -99.200 -91.000 TRP 314 1.040 22.792 47.227 60.693 -99.200 -91.000 TRP6 314 1.020 24.390 48.869 60.103 -99.200 -91.000 TRP 318 1.040 31.466 45.028 65.162 -99.200 -91.000 TRP6 318 1.020 31.816 47.344 65.486 -99.200 -91.000 TYR 342 0.840 20.835 48.975 55.268 -99.200 -91.000 TRP 343 1.040 18.238 54.367 56.780 -99.200 -91.000 TRP6 343 1.020 18.343 53.080 54.799 -99.200 -91.000 TYR 352 0.840 18.904 48.358 62.993 -99.200 -91.000 TYR 355 0.840 27.013 44.144 66.004 -99.200 -91.000 HIS 363 0.900 25.899 65.783 55.450 -99.200 -91.000 TYR 368 0.840 25.954 60.993 45.785 -99.200 -91.000 TRP 388 1.040 30.786 58.858 56.749 -99.200 -91.000 TRP6 388 1.020 32.183 60.475 55.744 -99.200 -91.000 HIS 389 0.900 23.035 53.619 53.618 -99.200 -91.000 TYR 390 0.840 29.251 57.736 50.181 -99.200 -91.000 TYR 392 0.840 23.201 57.137 41.374 -99.200 -91.000 TRP 395 1.040 20.498 52.440 37.526 -99.200 -91.000 TRP6 395 1.020 22.851 52.290 37.692 -99.200 -91.000 HIS 398 0.900 11.847 48.999 32.746 -99.200 -91.000 PHE 410 1.000 26.719 56.190 44.987 -99.200 -91.000 HIS 423 0.900 45.828 49.914 59.523 -99.200 -91.000 HIS 430 0.900 22.834 47.136 50.136 -99.200 -91.000 TYR 483 0.840 30.311 44.913 27.358 -99.200 -91.000 PHE 485 1.000 26.293 53.958 33.437 -99.200 -91.000 TYR 487 0.840 33.600 48.853 26.392 -99.200 -91.000 PHE 493 1.000 38.640 57.543 36.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3oA1 VAL 2 HA -1.59 -0.02 0.09 -0.75 4.13 1.86 2b3oA1 VAL 2 HB -0.49 0.03 0.01 -0.04 2.12 1.62 2b3oA1 VAL 2 HG13 -0.98 -0.00 -0.04 -0.04 0.97 -0.10 2b3oA1 VAL 2 HG23 -0.22 0.00 0.03 -0.04 0.95 0.72 2b3oA1 ARG 3 H -0.32 0.30 0.08 -0.55 8.46 7.97 2b3oA1 ARG 3 HA -0.25 0.13 0.53 -0.75 4.34 3.99 2b3oA1 ARG 3 HB2 -0.09 0.04 0.13 -0.04 1.90 1.94 2b3oA1 ARG 3 HB3 -0.07 -0.05 0.08 -0.04 1.80 1.73 2b3oA1 ARG 3 HG2 -0.11 0.08 0.14 -0.04 1.67 1.74 2b3oA1 ARG 3 HG3 -0.15 -0.01 0.10 -0.04 1.67 1.58 2b3oA1 ARG 3 HD2 -0.05 0.00 0.00 -0.04 3.22 3.14 2b3oA1 ARG 3 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.10 2b3oA1 TRP 4 H -0.95 0.03 -0.76 -0.55 7.97 5.74 2b3oA1 TRP 4 HA 0.11 0.35 0.53 -0.75 4.62 4.85 2b3oA1 TRP 4 HB2 -0.01 -0.06 0.15 -0.04 3.23 3.28 2b3oA1 TRP 4 HB3 -0.15 -0.00 -0.02 -0.04 3.23 3.02 2b3oA1 TRP 4 HD1 0.01 0.05 -0.07 -0.04 7.22 7.16 2b3oA1 TRP 4 HE1 0.06 0.08 -0.05 -0.04 10.20 10.25 2b3oA1 TRP 4 HE3 0.24 -0.11 -0.33 -0.04 7.59 7.35 2b3oA1 TRP 4 HZ2 0.00 -0.01 -0.10 -0.04 7.44 7.29 2b3oA1 TRP 4 HZ3 0.19 -0.06 -0.16 -0.04 7.13 7.06 2b3oA1 TRP 4 HH2 -0.06 -0.21 -0.42 -0.04 7.19 6.46 2b3oA1 PHE 5 H -0.24 0.34 -0.38 -0.55 8.34 7.52 2b3oA1 PHE 5 HA 0.27 0.21 1.07 -0.75 4.62 5.42 2b3oA1 PHE 5 HB2 -0.59 -0.09 -0.03 -0.04 3.15 2.40 2b3oA1 PHE 5 HB3 -0.37 0.10 0.13 -0.04 3.06 2.87 2b3oA1 PHE 5 HD2 0.03 -0.04 -0.21 -0.04 7.28 7.03 2b3oA1 PHE 5 HE2 0.16 -0.07 -0.18 -0.04 7.38 7.25 2b3oA1 PHE 5 HZ 0.14 -0.08 -0.08 -0.04 7.32 7.26 2b3oA1 HIS 6 H -0.31 0.68 0.22 -0.55 8.41 8.45 2b3oA1 HIS 6 HA -0.15 0.05 0.86 -0.75 4.63 4.64 2b3oA1 HIS 6 HB2 -0.13 0.08 0.06 -0.04 3.26 3.22 2b3oA1 HIS 6 HB3 -0.07 -0.04 -0.18 -0.04 3.20 2.87 2b3oA1 HIS 6 HD2 -0.02 -0.03 -0.57 -0.04 6.97 6.31 2b3oA1 HIS 6 HE1 0.01 0.08 -0.39 -0.04 7.75 7.40 2b3oA1 ARG 7 H -0.05 0.12 0.03 -0.55 8.46 8.01 2b3oA1 ARG 7 HA 0.00 0.05 0.38 -0.75 4.34 4.02 2b3oA1 ARG 7 HB2 0.10 -0.02 -0.00 -0.04 1.90 1.94 2b3oA1 ARG 7 HB3 0.10 0.03 0.05 -0.04 1.80 1.93 2b3oA1 ARG 7 HG2 0.00 0.06 0.13 -0.04 1.67 1.82 2b3oA1 ARG 7 HG3 0.07 -0.16 0.14 -0.04 1.67 1.68 2b3oA1 ARG 7 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2b3oA1 ARG 7 HD3 -0.03 -0.04 0.05 -0.04 3.22 3.16 2b3oA1 ASP 8 H 0.10 0.09 0.02 -0.55 8.40 8.07 2b3oA1 ASP 8 HA 0.14 0.15 0.82 -0.75 4.63 4.99 2b3oA1 ASP 8 HB2 0.17 -0.05 0.05 -0.04 2.71 2.83 2b3oA1 ASP 8 HB3 0.15 0.01 0.18 -0.04 2.70 3.01 2b3oA1 LEU 9 H 0.08 0.31 -0.07 -0.55 8.37 8.14 2b3oA1 LEU 9 HA 0.07 0.02 0.53 -0.75 4.35 4.21 2b3oA1 LEU 9 HB2 0.08 0.05 -0.33 -0.04 1.64 1.40 2b3oA1 LEU 9 HB3 0.03 0.10 -0.16 -0.04 1.64 1.57 2b3oA1 LEU 9 HG 0.02 0.12 -0.41 -0.04 1.64 1.32 2b3oA1 LEU 9 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.70 2b3oA1 LEU 9 HD23 -0.14 -0.00 -0.15 -0.04 0.89 0.55 2b3oA1 SER 10 H 0.05 0.09 0.04 -0.55 8.46 8.09 2b3oA1 SER 10 HA 0.05 0.17 0.40 -0.75 4.49 4.35 2b3oA1 SER 10 HB2 0.03 -0.06 0.11 -0.04 3.95 3.99 2b3oA1 SER 10 HB3 0.03 0.11 0.11 -0.04 3.93 4.15 2b3oA1 GLY 11 H 0.04 0.19 0.17 -0.55 8.43 8.28 2b3oA1 GLY 11 HA2 0.16 0.17 0.37 -0.51 4.01 4.20 2b3oA1 GLY 11 HA3 0.05 0.08 0.32 -0.51 4.01 3.94 2b3oA1 LEU 12 H 0.03 0.08 -0.10 -0.55 8.37 7.84 2b3oA1 LEU 12 HA 0.06 0.13 0.44 -0.75 4.35 4.23 2b3oA1 LEU 12 HB2 0.01 0.03 0.08 -0.04 1.64 1.73 2b3oA1 LEU 12 HB3 0.02 -0.06 0.05 -0.04 1.64 1.62 2b3oA1 LEU 12 HG 0.03 0.03 0.00 -0.04 1.64 1.65 2b3oA1 LEU 12 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2b3oA1 LEU 12 HD23 0.02 0.01 -0.32 -0.04 0.89 0.56 2b3oA1 ASP 13 H 0.04 0.01 -0.31 -0.55 8.40 7.60 2b3oA1 ASP 13 HA 0.03 0.08 0.32 -0.75 4.63 4.31 2b3oA1 ASP 13 HB2 0.04 -0.03 0.02 -0.04 2.71 2.69 2b3oA1 ASP 13 HB3 0.04 0.08 -0.06 -0.04 2.70 2.71 2b3oA1 ALA 14 H 0.06 0.30 -0.73 -0.55 8.40 7.48 2b3oA1 ALA 14 HA -0.02 0.07 0.44 -0.75 4.34 4.07 2b3oA1 ALA 14 HB3 0.01 0.08 -0.01 -0.04 1.41 1.46 2b3oA1 GLU 15 H 0.09 0.38 -0.02 -0.55 8.60 8.50 2b3oA1 GLU 15 HA 0.01 0.03 0.28 -0.75 4.29 3.86 2b3oA1 GLU 15 HB2 0.07 0.11 0.12 -0.04 2.09 2.34 2b3oA1 GLU 15 HB3 0.07 -0.01 0.05 -0.04 1.99 2.05 2b3oA1 GLU 15 HG2 0.17 0.01 0.03 -0.04 2.34 2.51 2b3oA1 GLU 15 HG3 0.26 0.14 0.12 -0.04 2.34 2.82 2b3oA1 THR 16 H 0.03 0.27 -0.59 -0.55 8.28 7.45 2b3oA1 THR 16 HA 0.02 0.06 0.34 -0.75 4.39 4.05 2b3oA1 THR 16 HB 0.02 0.15 0.06 -0.04 4.32 4.51 2b3oA1 THR 16 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.06 2b3oA1 LEU 17 H 0.01 0.39 -0.16 -0.55 8.37 8.07 2b3oA1 LEU 17 HA 0.02 0.03 0.41 -0.75 4.35 4.06 2b3oA1 LEU 17 HB2 0.01 0.05 0.12 -0.04 1.64 1.79 2b3oA1 LEU 17 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 2b3oA1 LEU 17 HG 0.01 -0.01 -0.17 -0.04 1.64 1.42 2b3oA1 LEU 17 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2b3oA1 LEU 17 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 2b3oA1 LEU 18 H -0.01 0.85 -0.10 -0.55 8.37 8.57 2b3oA1 LEU 18 HA -0.00 0.01 0.41 -0.75 4.35 4.02 2b3oA1 LEU 18 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.55 2b3oA1 LEU 18 HB3 0.00 0.01 -0.15 -0.04 1.64 1.46 2b3oA1 LEU 18 HG -0.05 -0.02 -0.14 -0.04 1.64 1.39 2b3oA1 LEU 18 HD13 -0.08 -0.01 -0.34 -0.04 0.93 0.46 2b3oA1 LEU 18 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.64 2b3oA1 LYS 19 H 0.01 0.44 -0.34 -0.55 8.42 7.99 2b3oA1 LYS 19 HA 0.02 0.09 0.41 -0.75 4.32 4.10 2b3oA1 LYS 19 HB2 0.02 0.11 0.12 -0.04 1.87 2.08 2b3oA1 LYS 19 HB3 0.02 -0.08 0.04 -0.04 1.79 1.74 2b3oA1 LYS 19 HG2 0.03 0.02 -0.09 -0.04 1.46 1.37 2b3oA1 LYS 19 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 2b3oA1 LYS 19 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.55 2b3oA1 LYS 19 HD3 0.02 -0.04 0.00 -0.04 1.68 1.63 2b3oA1 LYS 19 HE2 0.03 0.29 0.07 -0.04 2.99 3.35 2b3oA1 LYS 19 HE3 0.04 -0.11 -0.01 -0.04 2.99 2.87 2b3oA1 GLY 20 H 0.01 0.20 -0.38 -0.55 8.43 7.71 2b3oA1 GLY 20 HA2 0.01 0.17 0.91 -0.51 4.01 4.60 2b3oA1 GLY 20 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 2b3oA1 ARG 21 H 0.01 0.11 -0.12 -0.55 8.46 7.91 2b3oA1 ARG 21 HA 0.01 0.13 0.78 -0.75 4.34 4.50 2b3oA1 ARG 21 HB2 0.02 0.12 0.04 -0.04 1.90 2.04 2b3oA1 ARG 21 HB3 0.01 -0.08 0.09 -0.04 1.80 1.79 2b3oA1 ARG 21 HG2 0.02 0.21 -0.70 -0.04 1.67 1.16 2b3oA1 ARG 21 HG3 0.02 -0.07 -0.12 -0.04 1.67 1.46 2b3oA1 ARG 21 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.12 2b3oA1 ARG 21 HD3 0.02 -0.06 0.02 -0.04 3.22 3.15 2b3oA1 GLY 22 H 0.01 0.21 0.09 -0.55 8.43 8.20 2b3oA1 GLY 22 HA2 0.01 0.14 0.86 -0.51 4.01 4.51 2b3oA1 GLY 22 HA3 0.02 -0.03 0.42 -0.51 4.01 3.91 2b3oA1 VAL 23 H 0.07 0.13 0.23 -0.55 8.24 8.12 2b3oA1 VAL 23 HA 0.07 0.20 0.69 -0.75 4.13 4.33 2b3oA1 VAL 23 HB 0.09 -0.10 0.18 -0.04 2.12 2.25 2b3oA1 VAL 23 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 2b3oA1 VAL 23 HG23 0.11 0.09 -0.08 -0.04 0.95 1.03 2b3oA1 HIS 24 H 0.19 0.08 0.17 -0.55 8.41 8.31 2b3oA1 HIS 24 HA 0.05 0.27 0.55 -0.75 4.63 4.75 2b3oA1 HIS 24 HB2 0.03 0.01 0.24 -0.04 3.26 3.51 2b3oA1 HIS 24 HB3 0.06 -0.02 0.20 -0.04 3.20 3.40 2b3oA1 HIS 24 HD2 0.02 0.01 -0.06 -0.04 6.97 6.90 2b3oA1 HIS 24 HE1 -0.02 0.03 0.09 -0.04 7.75 7.80 2b3oA1 GLY 25 H -0.29 0.60 0.40 -0.55 8.43 8.60 2b3oA1 GLY 25 HA2 -0.27 0.03 0.36 -0.51 4.01 3.62 2b3oA1 GLY 25 HA3 -0.23 0.13 0.72 -0.51 4.01 4.13 2b3oA1 SER 26 H 0.10 0.67 -0.22 -0.55 8.46 8.46 2b3oA1 SER 26 HA 0.12 0.24 0.62 -0.75 4.49 4.73 2b3oA1 SER 26 HB2 0.06 0.12 0.23 -0.04 3.95 4.32 2b3oA1 SER 26 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 2b3oA1 PHE 27 H -0.23 0.63 0.37 -0.55 8.34 8.55 2b3oA1 PHE 27 HA -0.05 0.40 0.83 -0.75 4.62 5.05 2b3oA1 PHE 27 HB2 -0.09 -0.06 -0.08 -0.04 3.15 2.88 2b3oA1 PHE 27 HB3 -0.09 0.06 -0.24 -0.04 3.06 2.74 2b3oA1 PHE 27 HD2 -0.15 0.02 -0.29 -0.04 7.28 6.82 2b3oA1 PHE 27 HE2 -0.56 0.02 -0.33 -0.04 7.38 6.47 2b3oA1 PHE 27 HZ -0.39 0.02 -0.18 -0.04 7.32 6.73 2b3oA1 LEU 28 H 0.14 0.41 0.29 -0.55 8.37 8.66 2b3oA1 LEU 28 HA 0.19 0.10 0.80 -0.75 4.35 4.69 2b3oA1 LEU 28 HB2 -0.19 0.11 0.10 -0.04 1.64 1.62 2b3oA1 LEU 28 HB3 -0.09 0.08 -0.00 -0.04 1.64 1.59 2b3oA1 LEU 28 HG -0.05 0.04 0.06 -0.04 1.64 1.64 2b3oA1 LEU 28 HD13 -0.10 -0.03 -0.33 -0.04 0.93 0.43 2b3oA1 LEU 28 HD23 -0.27 -0.01 -0.12 -0.04 0.89 0.45 2b3oA1 ALA 29 H 0.53 0.90 0.42 -0.55 8.40 9.70 2b3oA1 ALA 29 HA 0.26 0.17 1.05 -0.75 4.34 5.07 2b3oA1 ALA 29 HB3 0.70 -0.04 0.02 -0.04 1.41 2.06 2b3oA1 ARG 30 H 0.23 0.59 0.41 -0.55 8.46 9.14 2b3oA1 ARG 30 HA -0.25 0.19 0.77 -0.75 4.34 4.29 2b3oA1 ARG 30 HB2 0.00 0.16 0.16 -0.04 1.90 2.18 2b3oA1 ARG 30 HB3 -0.03 -0.00 -0.26 -0.04 1.80 1.47 2b3oA1 ARG 30 HG2 0.10 0.04 -0.06 -0.04 1.67 1.71 2b3oA1 ARG 30 HG3 0.10 0.01 -0.18 -0.04 1.67 1.56 2b3oA1 ARG 30 HD2 0.04 0.19 -0.18 -0.04 3.22 3.23 2b3oA1 ARG 30 HD3 0.05 -0.06 -0.17 -0.04 3.22 3.00 2b3oA1 PRO 31 HA -0.03 0.09 0.77 -0.51 4.44 4.76 2b3oA1 PRO 31 HB2 0.52 -0.19 0.13 -0.04 2.28 2.70 2b3oA1 PRO 31 HB3 0.37 -0.03 0.15 -0.04 2.02 2.47 2b3oA1 PRO 31 HG2 0.18 0.02 0.12 -0.04 2.03 2.32 2b3oA1 PRO 31 HG3 0.21 -0.01 0.22 -0.04 2.03 2.42 2b3oA1 PRO 31 HD2 -0.10 0.43 0.43 -0.04 3.68 4.41 2b3oA1 PRO 31 HD3 -0.29 0.00 0.12 -0.04 3.65 3.44 2b3oA1 SER 32 H -0.01 0.12 0.19 -0.55 8.46 8.21 2b3oA1 SER 32 HA 0.03 0.21 0.72 -0.75 4.49 4.70 2b3oA1 SER 32 HB2 -0.02 0.06 -0.06 -0.04 3.95 3.89 2b3oA1 SER 32 HB3 -0.01 -0.01 -0.16 -0.04 3.93 3.72 2b3oA1 ARG 33 H -0.03 -0.09 -0.00 -0.55 8.46 7.78 2b3oA1 ARG 33 HA -0.24 -0.13 0.37 -0.75 4.34 3.58 2b3oA1 ARG 33 HB2 0.04 0.10 -0.48 -0.04 1.90 1.51 2b3oA1 ARG 33 HB3 -0.03 0.08 0.14 -0.04 1.80 1.96 2b3oA1 ARG 33 HG2 0.19 -0.01 -0.05 -0.04 1.67 1.76 2b3oA1 ARG 33 HG3 0.07 0.02 -0.05 -0.04 1.67 1.67 2b3oA1 ARG 33 HD2 -0.05 0.06 -0.06 -0.04 3.22 3.13 2b3oA1 ARG 33 HD3 -0.24 -0.15 0.06 -0.04 3.22 2.85 2b3oA1 LYS 34 H -0.47 0.01 0.10 -0.55 8.42 7.50 2b3oA1 LYS 34 HA -0.25 -0.07 0.37 -0.75 4.32 3.62 2b3oA1 LYS 34 HB2 -0.13 -0.05 -0.03 -0.04 1.87 1.62 2b3oA1 LYS 34 HB3 -0.10 0.27 0.19 -0.04 1.79 2.11 2b3oA1 LYS 34 HG2 -0.08 0.04 0.12 -0.04 1.46 1.50 2b3oA1 LYS 34 HG3 -0.11 -0.07 0.07 -0.04 1.46 1.31 2b3oA1 LYS 34 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 2b3oA1 LYS 34 HD3 -0.05 0.05 0.05 -0.04 1.68 1.68 2b3oA1 LYS 34 HE2 -0.05 0.02 0.03 -0.04 2.99 2.95 2b3oA1 LYS 34 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 2b3oA1 ASN 35 H -0.26 -0.11 -0.08 -0.55 8.53 7.54 2b3oA1 ASN 35 HA -0.08 0.14 0.35 -0.75 4.76 4.42 2b3oA1 ASN 35 HB2 -0.07 0.33 -0.27 -0.04 2.88 2.83 2b3oA1 ASN 35 HB3 -0.08 -0.16 -0.25 -0.04 2.79 2.25 2b3oA1 ASN 35 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 2b3oA1 ASN 35 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.64 2b3oA1 GLN 36 H -0.15 0.07 0.10 -0.55 8.47 7.93 2b3oA1 GLN 36 HA -0.11 -0.12 0.44 -0.75 4.36 3.81 2b3oA1 GLN 36 HB2 -0.05 0.08 0.08 -0.04 2.15 2.22 2b3oA1 GLN 36 HB3 -0.00 0.05 -0.01 -0.04 2.02 2.01 2b3oA1 GLN 36 HG2 -0.06 0.10 0.05 -0.04 2.40 2.45 2b3oA1 GLN 36 HG3 -0.05 -0.08 0.10 -0.04 2.39 2.31 2b3oA1 GLN 36 HE21 -0.55 -0.02 0.10 -0.04 6.97 6.45 2b3oA1 GLN 36 HE22 -0.29 -0.01 0.08 -0.04 7.69 7.43 2b3oA1 GLY 37 H 0.12 -0.01 0.25 -0.55 8.43 8.23 2b3oA1 GLY 37 HA2 0.18 0.10 0.46 -0.51 4.01 4.24 2b3oA1 GLY 37 HA3 0.09 0.11 0.56 -0.51 4.01 4.26 2b3oA1 ASP 38 H 0.03 -0.03 -0.01 -0.55 8.40 7.85 2b3oA1 ASP 38 HA 0.21 0.30 1.07 -0.75 4.63 5.46 2b3oA1 ASP 38 HB2 0.00 0.33 -0.00 -0.04 2.71 3.00 2b3oA1 ASP 38 HB3 0.04 -0.05 -0.07 -0.04 2.70 2.57 2b3oA1 PHE 39 H 0.36 0.71 0.44 -0.55 8.34 9.29 2b3oA1 PHE 39 HA 0.25 0.12 0.94 -0.75 4.62 5.17 2b3oA1 PHE 39 HB2 0.27 -0.00 0.02 -0.04 3.15 3.40 2b3oA1 PHE 39 HB3 0.27 0.07 0.03 -0.04 3.06 3.38 2b3oA1 PHE 39 HD2 0.38 0.06 -0.25 -0.04 7.28 7.43 2b3oA1 PHE 39 HE2 0.34 -0.04 -0.06 -0.04 7.38 7.57 2b3oA1 PHE 39 HZ 0.34 -0.04 -0.00 -0.04 7.32 7.58 2b3oA1 SER 40 H 0.31 0.95 0.41 -0.55 8.46 9.58 2b3oA1 SER 40 HA 0.20 0.24 1.13 -0.75 4.49 5.30 2b3oA1 SER 40 HB2 0.14 -0.06 -0.28 -0.04 3.95 3.71 2b3oA1 SER 40 HB3 0.17 0.03 -0.10 -0.04 3.93 3.99 2b3oA1 LEU 41 H 0.13 0.99 0.39 -0.55 8.37 9.33 2b3oA1 LEU 41 HA 0.11 0.17 0.87 -0.75 4.35 4.75 2b3oA1 LEU 41 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 2b3oA1 LEU 41 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 2b3oA1 LEU 41 HG -0.08 0.05 -0.15 -0.04 1.64 1.43 2b3oA1 LEU 41 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2b3oA1 LEU 41 HD23 -0.16 -0.00 -0.15 -0.04 0.89 0.53 2b3oA1 SER 42 H 0.05 0.68 0.28 -0.55 8.46 8.93 2b3oA1 SER 42 HA -0.18 0.27 1.14 -0.75 4.49 4.96 2b3oA1 SER 42 HB2 -0.07 0.00 0.14 -0.04 3.95 3.98 2b3oA1 SER 42 HB3 -0.23 0.03 -0.07 -0.04 3.93 3.62 2b3oA1 VAL 43 H -0.06 0.40 0.18 -0.55 8.24 8.20 2b3oA1 VAL 43 HA 0.04 0.22 0.77 -0.75 4.13 4.42 2b3oA1 VAL 43 HB -0.02 -0.09 -0.05 -0.04 2.12 1.91 2b3oA1 VAL 43 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 2b3oA1 VAL 43 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.67 2b3oA1 ARG 44 H 0.02 0.56 0.19 -0.55 8.46 8.68 2b3oA1 ARG 44 HA 0.02 0.20 0.95 -0.75 4.34 4.76 2b3oA1 ARG 44 HB2 0.03 0.09 0.09 -0.04 1.90 2.06 2b3oA1 ARG 44 HB3 0.05 -0.02 0.21 -0.04 1.80 2.00 2b3oA1 ARG 44 HG2 0.02 -0.05 -0.26 -0.04 1.67 1.34 2b3oA1 ARG 44 HG3 0.03 -0.00 -0.27 -0.04 1.67 1.39 2b3oA1 ARG 44 HD2 0.08 -0.06 -0.47 -0.04 3.22 2.73 2b3oA1 ARG 44 HD3 0.05 -0.02 -0.49 -0.04 3.22 2.72 2b3oA1 VAL 45 H 0.05 0.26 0.05 -0.55 8.24 8.05 2b3oA1 VAL 45 HA 0.21 0.04 0.79 -0.75 4.13 4.42 2b3oA1 VAL 45 HB 0.07 -0.06 0.09 -0.04 2.12 2.18 2b3oA1 VAL 45 HG13 0.12 0.01 -0.02 -0.04 0.97 1.04 2b3oA1 VAL 45 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2b3oA1 GLY 46 H 0.88 0.11 0.21 -0.55 8.43 9.08 2b3oA1 GLY 46 HA2 -0.03 0.03 0.39 -0.51 4.01 3.89 2b3oA1 GLY 46 HA3 0.01 -0.02 0.48 -0.51 4.01 3.97 2b3oA1 ASP 47 H 0.03 0.07 0.25 -0.55 8.40 8.20 2b3oA1 ASP 47 HA 0.04 0.23 0.73 -0.75 4.63 4.88 2b3oA1 ASP 47 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 2b3oA1 ASP 47 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 2b3oA1 GLN 48 H 0.05 0.62 0.07 -0.55 8.47 8.66 2b3oA1 GLN 48 HA 0.04 0.17 0.87 -0.75 4.36 4.68 2b3oA1 GLN 48 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 2b3oA1 GLN 48 HB3 0.05 -0.03 0.01 -0.04 2.02 2.00 2b3oA1 GLN 48 HG2 0.03 -0.08 -0.07 -0.04 2.40 2.24 2b3oA1 GLN 48 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 2b3oA1 GLN 48 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 2b3oA1 GLN 48 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 2b3oA1 VAL 49 H 0.05 0.16 0.10 -0.55 8.24 8.00 2b3oA1 VAL 49 HA -0.01 0.30 1.03 -0.75 4.13 4.70 2b3oA1 VAL 49 HB 0.06 -0.08 0.16 -0.04 2.12 2.22 2b3oA1 VAL 49 HG13 -0.22 -0.01 -0.28 -0.04 0.97 0.42 2b3oA1 VAL 49 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2b3oA1 THR 50 H -0.01 0.52 0.23 -0.55 8.28 8.47 2b3oA1 THR 50 HA 0.15 0.11 0.84 -0.75 4.39 4.73 2b3oA1 THR 50 HB 0.05 -0.02 0.01 -0.04 4.32 4.32 2b3oA1 THR 50 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2b3oA1 HIS 51 H 0.25 0.15 0.20 -0.55 8.41 8.47 2b3oA1 HIS 51 HA 0.04 0.39 1.20 -0.75 4.63 5.51 2b3oA1 HIS 51 HB2 0.04 -0.06 0.06 -0.04 3.26 3.26 2b3oA1 HIS 51 HB3 0.04 -0.01 -0.08 -0.04 3.20 3.11 2b3oA1 HIS 51 HD2 0.03 0.02 -0.07 -0.04 6.97 6.90 2b3oA1 HIS 51 HE1 0.02 0.23 -0.00 -0.04 7.75 7.96 2b3oA1 ILE 52 H 0.10 0.77 0.37 -0.55 8.25 8.93 2b3oA1 ILE 52 HA 0.12 0.20 1.16 -0.75 4.18 4.90 2b3oA1 ILE 52 HB 0.04 -0.07 0.12 -0.04 1.89 1.94 2b3oA1 ILE 52 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.35 2b3oA1 ILE 52 HG13 0.07 0.07 -0.09 -0.04 1.21 1.22 2b3oA1 ILE 52 HG23 0.12 0.05 -0.05 -0.04 0.93 1.00 2b3oA1 ILE 52 HD13 0.02 -0.08 -0.43 -0.04 0.88 0.34 2b3oA1 ARG 53 H 0.10 0.15 0.21 -0.55 8.46 8.37 2b3oA1 ARG 53 HA 0.14 0.18 0.83 -0.75 4.34 4.74 2b3oA1 ARG 53 HB2 0.07 0.04 0.10 -0.04 1.90 2.07 2b3oA1 ARG 53 HB3 0.04 -0.01 0.10 -0.04 1.80 1.89 2b3oA1 ARG 53 HG2 0.04 -0.00 -0.24 -0.04 1.67 1.42 2b3oA1 ARG 53 HG3 -0.09 0.02 0.01 -0.04 1.67 1.57 2b3oA1 ARG 53 HD2 0.12 -0.11 0.32 -0.04 3.22 3.51 2b3oA1 ARG 53 HD3 -0.24 0.00 0.11 -0.04 3.22 3.04 2b3oA1 ILE 54 H 0.23 1.04 0.50 -0.55 8.25 9.47 2b3oA1 ILE 54 HA 0.22 0.25 0.97 -0.75 4.18 4.87 2b3oA1 ILE 54 HB 0.36 -0.12 -0.02 -0.04 1.89 2.06 2b3oA1 ILE 54 HG12 0.15 0.01 -0.24 -0.04 1.49 1.37 2b3oA1 ILE 54 HG13 0.18 0.04 -0.49 -0.04 1.21 0.91 2b3oA1 ILE 54 HG23 0.28 -0.02 -0.37 -0.04 0.93 0.77 2b3oA1 ILE 54 HD13 0.13 -0.02 -0.24 -0.04 0.88 0.71 2b3oA1 GLN 55 H 0.21 0.77 0.38 -0.55 8.47 9.28 2b3oA1 GLN 55 HA 0.22 0.37 1.23 -0.75 4.36 5.43 2b3oA1 GLN 55 HB2 0.14 0.01 0.15 -0.04 2.15 2.41 2b3oA1 GLN 55 HB3 0.11 -0.08 0.07 -0.04 2.02 2.07 2b3oA1 GLN 55 HG2 0.11 0.23 0.14 -0.04 2.40 2.83 2b3oA1 GLN 55 HG3 0.10 -0.06 -0.11 -0.04 2.39 2.27 2b3oA1 GLN 55 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.97 2b3oA1 GLN 55 HE22 0.07 0.08 0.01 -0.04 7.69 7.81 2b3oA1 ASN 56 H 0.14 0.48 0.13 -0.55 8.53 8.74 2b3oA1 ASN 56 HA -0.10 0.32 0.80 -0.75 4.76 5.03 2b3oA1 ASN 56 HB2 -0.05 0.04 -0.32 -0.04 2.88 2.51 2b3oA1 ASN 56 HB3 0.07 -0.08 0.06 -0.04 2.79 2.79 2b3oA1 ASN 56 HD21 -0.96 0.03 -0.35 -0.04 7.03 5.70 2b3oA1 ASN 56 HD22 -2.18 0.02 -0.27 -0.04 7.74 5.26 2b3oA1 SER 57 H -0.20 0.24 0.14 -0.55 8.46 8.09 2b3oA1 SER 57 HA -0.13 0.17 0.80 -0.75 4.49 4.57 2b3oA1 SER 57 HB2 -0.41 0.01 0.13 -0.04 3.95 3.64 2b3oA1 SER 57 HB3 -0.85 0.04 0.25 -0.04 3.93 3.33 2b3oA1 GLY 58 H -0.25 0.04 -0.27 -0.55 8.43 7.40 2b3oA1 GLY 58 HA2 -0.12 -0.09 0.29 -0.51 4.01 3.58 2b3oA1 GLY 58 HA3 -0.15 0.38 0.90 -0.51 4.01 4.63 2b3oA1 ASP 59 H -0.50 0.16 0.05 -0.55 8.40 7.56 2b3oA1 ASP 59 HA -0.26 -0.00 0.84 -0.75 4.63 4.44 2b3oA1 ASP 59 HB2 -1.33 0.10 0.04 -0.04 2.71 1.48 2b3oA1 ASP 59 HB3 -0.25 -0.10 0.13 -0.04 2.70 2.44 2b3oA1 PHE 60 H -0.68 0.06 0.08 -0.55 8.34 7.25 2b3oA1 PHE 60 HA -0.18 0.12 0.33 -0.75 4.62 4.14 2b3oA1 PHE 60 HB2 -0.14 0.21 0.08 -0.04 3.15 3.26 2b3oA1 PHE 60 HB3 -0.23 0.13 0.10 -0.04 3.06 3.03 2b3oA1 PHE 60 HD2 -0.29 0.09 -0.41 -0.04 7.28 6.64 2b3oA1 PHE 60 HE2 -0.18 0.04 -0.09 -0.04 7.38 7.10 2b3oA1 PHE 60 HZ -0.06 0.08 -0.05 -0.04 7.32 7.25 2b3oA1 TYR 61 H 0.31 0.49 0.13 -0.55 8.29 8.67 2b3oA1 TYR 61 HA 0.12 0.12 0.60 -0.75 4.56 4.64 2b3oA1 TYR 61 HB2 0.15 -0.06 -0.11 -0.04 3.06 3.00 2b3oA1 TYR 61 HB3 0.10 0.04 -0.18 -0.04 2.98 2.89 2b3oA1 TYR 61 HD2 -0.04 0.06 -0.40 -0.04 7.15 6.73 2b3oA1 TYR 61 HE2 -0.33 0.18 -0.04 -0.04 6.85 6.62 2b3oA1 ASP 62 H 0.25 0.93 0.35 -0.55 8.40 9.39 2b3oA1 ASP 62 HA 0.24 0.15 0.91 -0.75 4.63 5.18 2b3oA1 ASP 62 HB2 0.28 -0.03 -0.05 -0.04 2.71 2.87 2b3oA1 ASP 62 HB3 0.20 -0.11 0.17 -0.04 2.70 2.92 2b3oA1 LEU 63 H 0.24 0.43 0.06 -0.55 8.37 8.55 2b3oA1 LEU 63 HA 0.21 0.14 0.76 -0.75 4.35 4.71 2b3oA1 LEU 63 HB2 0.25 -0.04 -0.07 -0.04 1.64 1.73 2b3oA1 LEU 63 HB3 0.27 0.01 -0.03 -0.04 1.64 1.84 2b3oA1 LEU 63 HG 0.09 0.07 -0.37 -0.04 1.64 1.39 2b3oA1 LEU 63 HD13 0.07 0.01 -0.15 -0.04 0.93 0.82 2b3oA1 LEU 63 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 2b3oA1 TYR 64 H 0.25 0.39 0.20 -0.55 8.29 8.57 2b3oA1 TYR 64 HA 0.07 0.05 0.63 -0.75 4.56 4.55 2b3oA1 TYR 64 HB2 0.08 0.07 0.19 -0.04 3.06 3.35 2b3oA1 TYR 64 HB3 0.05 -0.02 0.30 -0.04 2.98 3.28 2b3oA1 TYR 64 HD2 0.05 -0.01 0.04 -0.04 7.15 7.19 2b3oA1 TYR 64 HE2 0.04 -0.02 0.02 -0.04 6.85 6.85 2b3oA1 GLY 65 H -0.10 0.16 0.30 -0.55 8.43 8.25 2b3oA1 GLY 65 HA2 -0.15 -0.01 0.35 -0.51 4.01 3.70 2b3oA1 GLY 65 HA3 -0.11 0.34 0.95 -0.51 4.01 4.68 2b3oA1 GLY 66 H 0.03 0.19 0.13 -0.55 8.43 8.24 2b3oA1 GLY 66 HA2 0.12 0.18 0.49 -0.51 4.01 4.30 2b3oA1 GLY 66 HA3 0.19 -0.03 0.23 -0.51 4.01 3.89 2b3oA1 GLU 67 H 0.29 0.12 0.06 -0.55 8.60 8.52 2b3oA1 GLU 67 HA -0.07 0.22 0.91 -0.75 4.29 4.60 2b3oA1 GLU 67 HB2 -0.58 0.04 -0.01 -0.04 2.09 1.50 2b3oA1 GLU 67 HB3 -0.39 -0.09 0.17 -0.04 1.99 1.63 2b3oA1 GLU 67 HG2 -0.09 0.04 -0.04 -0.04 2.34 2.21 2b3oA1 GLU 67 HG3 0.02 -0.10 -0.29 -0.04 2.34 1.93 2b3oA1 LYS 68 H -0.38 0.12 0.17 -0.55 8.42 7.77 2b3oA1 LYS 68 HA -0.07 0.27 0.88 -0.75 4.32 4.64 2b3oA1 LYS 68 HB2 -0.60 -0.06 0.07 -0.04 1.87 1.24 2b3oA1 LYS 68 HB3 -0.86 0.03 -0.00 -0.04 1.79 0.91 2b3oA1 LYS 68 HG2 -0.17 0.02 -0.05 -0.04 1.46 1.23 2b3oA1 LYS 68 HG3 -0.21 -0.05 -0.02 -0.04 1.46 1.15 2b3oA1 LYS 68 HD2 -0.43 0.00 0.01 -0.04 1.69 1.23 2b3oA1 LYS 68 HD3 -2.06 -0.03 -0.06 -0.04 1.68 -0.51 2b3oA1 LYS 68 HE2 0.08 0.02 -0.01 -0.04 2.99 3.03 2b3oA1 LYS 68 HE3 0.12 -0.02 -0.03 -0.04 2.99 3.01 2b3oA1 PHE 69 H 0.18 0.56 0.25 -0.55 8.34 8.78 2b3oA1 PHE 69 HA -0.10 0.24 0.73 -0.75 4.62 4.74 2b3oA1 PHE 69 HB2 0.01 -0.05 -0.14 -0.04 3.15 2.92 2b3oA1 PHE 69 HB3 -0.06 -0.12 0.01 -0.04 3.06 2.86 2b3oA1 PHE 69 HD2 -0.12 0.02 -0.24 -0.04 7.28 6.91 2b3oA1 PHE 69 HE2 -0.54 0.03 -0.15 -0.04 7.38 6.68 2b3oA1 PHE 69 HZ -1.33 0.01 -0.15 -0.04 7.32 5.80 2b3oA1 ALA 70 H 0.18 0.22 0.09 -0.55 8.40 8.35 2b3oA1 ALA 70 HA 0.16 0.12 0.64 -0.75 4.34 4.51 2b3oA1 ALA 70 HB3 0.05 0.04 -0.06 -0.04 1.41 1.41 2b3oA1 THR 71 H 0.12 0.15 0.09 -0.55 8.28 8.09 2b3oA1 THR 71 HA -0.00 0.25 0.68 -0.75 4.39 4.56 2b3oA1 THR 71 HB -0.05 -0.02 0.12 -0.04 4.32 4.33 2b3oA1 THR 71 HG23 0.10 0.07 -0.21 -0.04 1.22 1.14 2b3oA1 LEU 72 H -0.64 0.28 0.10 -0.55 8.37 7.56 2b3oA1 LEU 72 HA -0.38 0.08 0.34 -0.75 4.35 3.64 2b3oA1 LEU 72 HB2 -0.35 0.02 0.12 -0.04 1.64 1.39 2b3oA1 LEU 72 HB3 0.30 0.09 -0.11 -0.04 1.64 1.88 2b3oA1 LEU 72 HG 0.06 0.04 -0.07 -0.04 1.64 1.63 2b3oA1 LEU 72 HD13 -0.68 0.00 -0.11 -0.04 0.93 0.10 2b3oA1 LEU 72 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 2b3oA1 THR 73 H 0.02 0.11 -0.18 -0.55 8.28 7.69 2b3oA1 THR 73 HA 0.48 0.09 0.30 -0.75 4.39 4.51 2b3oA1 THR 73 HB 0.07 -0.03 -0.02 -0.04 4.32 4.30 2b3oA1 THR 73 HG23 0.13 0.07 -0.28 -0.04 1.22 1.10 2b3oA1 GLU 74 H -0.01 0.02 -0.40 -0.55 8.60 7.66 2b3oA1 GLU 74 HA 0.03 0.17 0.46 -0.75 4.29 4.19 2b3oA1 GLU 74 HB2 0.07 -0.19 0.14 -0.04 2.09 2.07 2b3oA1 GLU 74 HB3 0.11 0.10 0.03 -0.04 1.99 2.20 2b3oA1 GLU 74 HG2 0.09 0.12 -0.01 -0.04 2.34 2.50 2b3oA1 GLU 74 HG3 0.07 -0.08 -0.01 -0.04 2.34 2.29 2b3oA1 LEU 75 H -0.25 0.44 -0.15 -0.55 8.37 7.86 2b3oA1 LEU 75 HA -1.84 0.03 0.28 -0.75 4.35 2.06 2b3oA1 LEU 75 HB2 -0.59 -0.07 -0.03 -0.04 1.64 0.91 2b3oA1 LEU 75 HB3 -0.40 0.11 0.15 -0.04 1.64 1.47 2b3oA1 LEU 75 HG -0.79 0.00 -0.15 -0.04 1.64 0.67 2b3oA1 LEU 75 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 2b3oA1 LEU 75 HD23 -0.24 0.01 -0.41 -0.04 0.89 0.21 2b3oA1 VAL 76 H -0.33 0.61 -0.12 -0.55 8.24 7.85 2b3oA1 VAL 76 HA -0.41 -0.00 0.26 -0.75 4.13 3.23 2b3oA1 VAL 76 HB -0.34 0.08 0.09 -0.04 2.12 1.91 2b3oA1 VAL 76 HG13 -0.46 0.01 -0.23 -0.04 0.97 0.25 2b3oA1 VAL 76 HG23 -1.14 0.00 -0.08 -0.04 0.95 -0.31 2b3oA1 GLU 77 H -0.11 0.52 -0.17 -0.55 8.60 8.29 2b3oA1 GLU 77 HA -0.05 0.01 0.30 -0.75 4.29 3.79 2b3oA1 GLU 77 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2b3oA1 GLU 77 HB3 0.00 0.06 0.16 -0.04 1.99 2.17 2b3oA1 GLU 77 HG2 0.02 0.03 -0.38 -0.04 2.34 1.97 2b3oA1 GLU 77 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 2b3oA1 TYR 78 H -0.08 0.53 -0.39 -0.55 8.29 7.81 2b3oA1 TYR 78 HA -0.11 0.04 0.38 -0.75 4.56 4.11 2b3oA1 TYR 78 HB2 0.01 0.01 0.05 -0.04 3.06 3.09 2b3oA1 TYR 78 HB3 -0.46 0.12 0.13 -0.04 2.98 2.73 2b3oA1 TYR 78 HD2 -0.77 0.03 -0.23 -0.04 7.15 6.15 2b3oA1 TYR 78 HE2 -0.16 -0.02 -0.19 -0.04 6.85 6.44 2b3oA1 TYR 79 H -0.14 0.50 -0.03 -0.55 8.29 8.07 2b3oA1 TYR 79 HA -0.11 0.03 0.49 -0.75 4.56 4.21 2b3oA1 TYR 79 HB2 -0.24 0.07 0.06 -0.04 3.06 2.91 2b3oA1 TYR 79 HB3 -0.20 -0.01 -0.02 -0.04 2.98 2.71 2b3oA1 TYR 79 HD2 -0.12 0.07 -0.15 -0.04 7.15 6.91 2b3oA1 TYR 79 HE2 0.13 -0.06 -0.27 -0.04 6.85 6.61 2b3oA1 THR 80 H -0.12 0.66 -0.13 -0.55 8.28 8.14 2b3oA1 THR 80 HA -0.13 0.14 0.44 -0.75 4.39 4.09 2b3oA1 THR 80 HB -0.13 0.23 -0.04 -0.04 4.32 4.34 2b3oA1 THR 80 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 2b3oA1 GLN 81 H -0.12 0.35 -0.42 -0.55 8.47 7.74 2b3oA1 GLN 81 HA -0.06 0.09 0.59 -0.75 4.36 4.22 2b3oA1 GLN 81 HB2 -0.11 0.26 0.20 -0.04 2.15 2.45 2b3oA1 GLN 81 HB3 -0.13 -0.08 0.10 -0.04 2.02 1.87 2b3oA1 GLN 81 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 2b3oA1 GLN 81 HG3 -0.04 -0.01 0.09 -0.04 2.39 2.39 2b3oA1 GLN 81 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 2b3oA1 GLN 81 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2b3oA1 GLN 82 H -0.12 0.35 -0.80 -0.55 8.47 7.35 2b3oA1 GLN 82 HA -0.12 0.12 0.41 -0.75 4.36 4.01 2b3oA1 GLN 82 HB2 -0.08 0.22 0.02 -0.04 2.15 2.28 2b3oA1 GLN 82 HB3 -0.08 -0.09 0.18 -0.04 2.02 1.99 2b3oA1 GLN 82 HG2 -0.07 -0.06 0.02 -0.04 2.40 2.25 2b3oA1 GLN 82 HG3 -0.08 0.13 -0.23 -0.04 2.39 2.17 2b3oA1 GLN 82 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.85 2b3oA1 GLN 82 HE22 -0.01 0.03 0.00 -0.04 7.69 7.68 2b3oA1 GLN 83 H -0.32 0.21 -0.54 -0.55 8.47 7.28 2b3oA1 GLN 83 HA -0.27 0.04 0.30 -0.75 4.36 3.67 2b3oA1 GLN 83 HB2 -1.24 0.19 0.07 -0.04 2.15 1.13 2b3oA1 GLN 83 HB3 -0.85 -0.09 0.07 -0.04 2.02 1.10 2b3oA1 GLN 83 HG2 -0.25 0.05 -0.01 -0.04 2.40 2.15 2b3oA1 GLN 83 HG3 -0.24 -0.07 0.04 -0.04 2.39 2.08 2b3oA1 GLN 83 HE21 -0.07 -0.04 0.01 -0.04 6.97 6.82 2b3oA1 GLN 83 HE22 -0.09 0.02 0.02 -0.04 7.69 7.60 2b3oA1 GLY 84 H -0.17 0.15 -0.82 -0.55 8.43 7.05 2b3oA1 GLY 84 HA2 0.03 0.11 0.53 -0.51 4.01 4.16 2b3oA1 GLY 84 HA3 0.25 -0.07 0.17 -0.51 4.01 3.85 2b3oA1 VAL 85 H 0.16 0.14 0.09 -0.55 8.24 8.07 2b3oA1 VAL 85 HA -0.01 0.24 1.02 -0.75 4.13 4.63 2b3oA1 VAL 85 HB 0.04 -0.03 0.17 -0.04 2.12 2.25 2b3oA1 VAL 85 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.78 2b3oA1 VAL 85 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 2b3oA1 LEU 86 H -0.17 0.31 0.20 -0.55 8.37 8.15 2b3oA1 LEU 86 HA -0.24 0.22 0.69 -0.75 4.35 4.27 2b3oA1 LEU 86 HB2 -0.84 -0.01 0.02 -0.04 1.64 0.77 2b3oA1 LEU 86 HB3 -0.33 0.04 0.03 -0.04 1.64 1.34 2b3oA1 LEU 86 HG -0.84 -0.07 -0.13 -0.04 1.64 0.56 2b3oA1 LEU 86 HD13 -0.33 -0.02 -0.21 -0.04 0.93 0.32 2b3oA1 LEU 86 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.53 2b3oA1 GLN 87 H -0.09 0.51 0.30 -0.55 8.47 8.64 2b3oA1 GLN 87 HA -0.03 0.08 0.72 -0.75 4.36 4.37 2b3oA1 GLN 87 HB2 -0.01 -0.11 0.16 -0.04 2.15 2.14 2b3oA1 GLN 87 HB3 -0.02 0.03 -0.17 -0.04 2.02 1.82 2b3oA1 GLN 87 HG2 -0.02 0.00 -0.04 -0.04 2.40 2.29 2b3oA1 GLN 87 HG3 -0.05 0.13 0.10 -0.04 2.39 2.53 2b3oA1 GLN 87 HE21 -0.07 -0.03 -0.22 -0.04 6.97 6.61 2b3oA1 GLN 87 HE22 -0.08 -0.03 -0.07 -0.04 7.69 7.48 2b3oA1 ASP 88 H -0.00 0.38 0.13 -0.55 8.40 8.35 2b3oA1 ASP 88 HA 0.02 0.18 0.93 -0.75 4.63 5.01 2b3oA1 ASP 88 HB2 0.03 -0.02 -0.10 -0.04 2.71 2.57 2b3oA1 ASP 88 HB3 0.03 0.15 -0.01 -0.04 2.70 2.83 2b3oA1 ARG 89 H 0.06 0.14 0.07 -0.55 8.46 8.17 2b3oA1 ARG 89 HA 0.01 0.05 0.28 -0.75 4.34 3.92 2b3oA1 ARG 89 HB2 0.10 -0.05 0.14 -0.04 1.90 2.05 2b3oA1 ARG 89 HB3 0.06 0.03 0.00 -0.04 1.80 1.84 2b3oA1 ARG 89 HG2 0.13 -0.00 0.04 -0.04 1.67 1.79 2b3oA1 ARG 89 HG3 0.05 0.03 0.03 -0.04 1.67 1.75 2b3oA1 ARG 89 HD2 -0.02 0.00 0.05 -0.04 3.22 3.21 2b3oA1 ARG 89 HD3 0.29 -0.00 0.07 -0.04 3.22 3.54 2b3oA1 ASP 90 H 0.04 -0.03 -0.17 -0.55 8.40 7.69 2b3oA1 ASP 90 HA 0.02 0.12 0.62 -0.75 4.63 4.64 2b3oA1 ASP 90 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 2b3oA1 ASP 90 HB3 0.03 -0.15 0.17 -0.04 2.70 2.71 2b3oA1 GLY 91 H 0.03 -0.01 0.01 -0.55 8.43 7.92 2b3oA1 GLY 91 HA2 0.02 0.05 0.49 -0.51 4.01 4.06 2b3oA1 GLY 91 HA3 0.03 -0.03 0.34 -0.51 4.01 3.83 2b3oA1 THR 92 H 0.01 0.15 0.28 -0.55 8.28 8.18 2b3oA1 THR 92 HA 0.00 -0.14 0.53 -0.75 4.39 4.03 2b3oA1 THR 92 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 2b3oA1 THR 92 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 2b3oA1 ILE 93 H 0.00 0.04 0.14 -0.55 8.25 7.88 2b3oA1 ILE 93 HA 0.00 0.21 0.47 -0.75 4.18 4.11 2b3oA1 ILE 93 HB 0.03 -0.05 0.02 -0.04 1.89 1.85 2b3oA1 ILE 93 HG12 0.12 -0.05 -0.04 -0.04 1.49 1.48 2b3oA1 ILE 93 HG13 0.20 0.01 -0.24 -0.04 1.21 1.13 2b3oA1 ILE 93 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.68 2b3oA1 ILE 93 HD13 0.04 0.04 0.00 -0.04 0.88 0.92 2b3oA1 ILE 94 H -0.04 1.05 0.34 -0.55 8.25 9.05 2b3oA1 ILE 94 HA 0.06 0.13 0.76 -0.75 4.18 4.38 2b3oA1 ILE 94 HB -0.11 -0.05 -0.20 -0.04 1.89 1.50 2b3oA1 ILE 94 HG12 0.01 0.08 -0.26 -0.04 1.49 1.28 2b3oA1 ILE 94 HG13 -0.02 -0.11 -0.39 -0.04 1.21 0.65 2b3oA1 ILE 94 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 2b3oA1 ILE 94 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.53 2b3oA1 HIS 95 H 0.07 0.14 0.12 -0.55 8.41 8.20 2b3oA1 HIS 95 HA -0.11 0.23 0.97 -0.75 4.63 4.97 2b3oA1 HIS 95 HB2 -0.07 -0.07 0.04 -0.04 3.26 3.12 2b3oA1 HIS 95 HB3 -0.12 0.05 -0.12 -0.04 3.20 2.97 2b3oA1 HIS 95 HD2 -0.05 0.04 -0.01 -0.04 6.97 6.90 2b3oA1 HIS 95 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.58 2b3oA1 LEU 96 H -0.19 0.30 0.12 -0.55 8.37 8.05 2b3oA1 LEU 96 HA -0.17 0.19 0.88 -0.75 4.35 4.50 2b3oA1 LEU 96 HB2 -0.33 0.01 -0.06 -0.04 1.64 1.22 2b3oA1 LEU 96 HB3 -0.57 0.04 -0.18 -0.04 1.64 0.88 2b3oA1 LEU 96 HG -1.17 0.01 -0.14 -0.04 1.64 0.30 2b3oA1 LEU 96 HD13 -0.32 0.03 -0.36 -0.04 0.93 0.24 2b3oA1 LEU 96 HD23 -0.75 -0.02 -0.15 -0.04 0.89 -0.07 2b3oA1 LYS 97 H 0.06 0.53 0.20 -0.55 8.42 8.65 2b3oA1 LYS 97 HA -0.17 0.23 0.96 -0.75 4.32 4.60 2b3oA1 LYS 97 HB2 -0.52 -0.06 0.04 -0.04 1.87 1.28 2b3oA1 LYS 97 HB3 -1.33 0.00 -0.07 -0.04 1.79 0.35 2b3oA1 LYS 97 HG2 -0.14 -0.01 -0.37 -0.04 1.46 0.89 2b3oA1 LYS 97 HG3 -0.23 -0.04 -0.08 -0.04 1.46 1.07 2b3oA1 LYS 97 HD2 -0.18 -0.06 0.02 -0.04 1.69 1.44 2b3oA1 LYS 97 HD3 -0.18 0.05 0.19 -0.04 1.68 1.69 2b3oA1 LYS 97 HE2 -0.03 0.00 0.05 -0.04 2.99 2.97 2b3oA1 LYS 97 HE3 -0.03 0.12 0.07 -0.04 2.99 3.10 2b3oA1 TYR 98 H 0.01 0.37 -0.08 -0.55 8.29 8.04 2b3oA1 TYR 98 HA 0.00 0.32 1.18 -0.75 4.56 5.30 2b3oA1 TYR 98 HB2 -0.03 -0.10 0.05 -0.04 3.06 2.94 2b3oA1 TYR 98 HB3 -0.03 0.10 -0.00 -0.04 2.98 3.00 2b3oA1 TYR 98 HD2 0.01 0.04 -0.10 -0.04 7.15 7.06 2b3oA1 TYR 98 HE2 0.03 0.04 -0.03 -0.04 6.85 6.84 2b3oA1 PRO 99 HA -1.24 0.21 0.51 -0.51 4.44 3.41 2b3oA1 PRO 99 HB2 0.11 -0.04 -0.10 -0.04 2.28 2.21 2b3oA1 PRO 99 HB3 -0.25 -0.02 0.04 -0.04 2.02 1.75 2b3oA1 PRO 99 HG2 0.02 0.01 0.06 -0.04 2.03 2.09 2b3oA1 PRO 99 HG3 0.10 0.03 0.04 -0.04 2.03 2.15 2b3oA1 PRO 99 HD2 0.11 0.13 0.26 -0.04 3.68 4.13 2b3oA1 PRO 99 HD3 0.02 0.17 0.11 -0.04 3.65 3.91 2b3oA1 LEU 100 H -0.17 0.53 0.34 -0.55 8.37 8.53 2b3oA1 LEU 100 HA 0.00 0.13 0.79 -0.75 4.35 4.51 2b3oA1 LEU 100 HB2 -0.05 -0.02 -0.00 -0.04 1.64 1.53 2b3oA1 LEU 100 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.59 2b3oA1 LEU 100 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 2b3oA1 LEU 100 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2b3oA1 LEU 100 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 2b3oA1 ASN 101 H 0.05 0.15 -0.01 -0.55 8.53 8.17 2b3oA1 ASN 101 HA 0.09 0.38 0.66 -0.75 4.76 5.13 2b3oA1 ASN 101 HB2 0.02 -0.02 0.00 -0.04 2.88 2.84 2b3oA1 ASN 101 HB3 -0.02 0.00 0.05 -0.04 2.79 2.78 2b3oA1 ASN 101 HD21 0.06 -0.00 -0.09 -0.04 7.03 6.96 2b3oA1 ASN 101 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2b3oA1 CYS 102 H -0.18 0.56 0.36 -0.55 8.50 8.70 2b3oA1 CYS 102 HA -0.03 0.11 0.64 -0.75 4.58 4.54 2b3oA1 CYS 102 HB2 -0.07 -0.05 0.05 -0.04 2.97 2.86 2b3oA1 CYS 102 HB3 -0.28 0.12 -0.25 -0.04 2.97 2.51 2b3oA1 SER 103 H -0.06 0.15 0.09 -0.55 8.46 8.09 2b3oA1 SER 103 HA -0.11 0.24 0.91 -0.75 4.49 4.78 2b3oA1 SER 103 HB2 -0.04 0.11 0.01 -0.04 3.95 3.98 2b3oA1 SER 103 HB3 -0.03 -0.06 0.19 -0.04 3.93 3.98 2b3oA1 ASP 104 H -0.15 0.35 0.12 -0.55 8.40 8.18 2b3oA1 ASP 104 HA -0.15 0.14 0.85 -0.75 4.63 4.71 2b3oA1 ASP 104 HB2 -0.13 0.15 0.19 -0.04 2.71 2.87 2b3oA1 ASP 104 HB3 -0.13 -0.12 0.06 -0.04 2.70 2.46 2b3oA1 PRO 105 HA -0.37 0.15 0.41 -0.51 4.44 4.11 2b3oA1 PRO 105 HB2 -0.72 0.04 0.02 -0.04 2.28 1.58 2b3oA1 PRO 105 HB3 -0.19 -0.04 0.04 -0.04 2.02 1.80 2b3oA1 PRO 105 HG2 -0.91 0.07 -0.09 -0.04 2.03 1.06 2b3oA1 PRO 105 HG3 -0.47 0.01 0.04 -0.04 2.03 1.57 2b3oA1 PRO 105 HD2 -0.27 0.08 0.25 -0.04 3.68 3.70 2b3oA1 PRO 105 HD3 -0.22 0.19 0.33 -0.04 3.65 3.91 2b3oA1 THR 106 H -0.33 0.03 -0.50 -0.55 8.28 6.93 2b3oA1 THR 106 HA -0.21 -0.03 0.22 -0.75 4.39 3.62 2b3oA1 THR 106 HB -0.13 0.16 -0.12 -0.04 4.32 4.19 2b3oA1 THR 106 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 2b3oA1 SER 107 H -0.24 0.05 -0.74 -0.55 8.46 6.98 2b3oA1 SER 107 HA -0.13 0.24 0.96 -0.75 4.49 4.80 2b3oA1 SER 107 HB2 -0.16 -0.05 0.05 -0.04 3.95 3.75 2b3oA1 SER 107 HB3 -0.13 -0.00 0.19 -0.04 3.93 3.94 2b3oA1 GLU 108 H -0.39 1.07 0.19 -0.55 8.60 8.93 2b3oA1 GLU 108 HA -0.43 0.09 0.63 -0.75 4.29 3.83 2b3oA1 GLU 108 HB2 -1.22 0.06 0.22 -0.04 2.09 1.11 2b3oA1 GLU 108 HB3 -2.19 -0.15 0.04 -0.04 1.99 -0.35 2b3oA1 GLU 108 HG2 -0.53 -0.04 0.11 -0.04 2.34 1.85 2b3oA1 GLU 108 HG3 -0.92 -0.10 0.04 -0.04 2.34 1.32 2b3oA1 ARG 109 H -0.27 0.16 0.19 -0.55 8.46 7.99 2b3oA1 ARG 109 HA -0.11 0.13 0.30 -0.75 4.34 3.91 2b3oA1 ARG 109 HB2 0.02 0.01 0.14 -0.04 1.90 2.02 2b3oA1 ARG 109 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 2b3oA1 ARG 109 HG2 0.19 0.06 -0.13 -0.04 1.67 1.75 2b3oA1 ARG 109 HG3 0.31 0.01 0.07 -0.04 1.67 2.01 2b3oA1 ARG 109 HD2 0.16 0.03 -0.03 -0.04 3.22 3.34 2b3oA1 ARG 109 HD3 0.12 -0.02 0.01 -0.04 3.22 3.29 2b3oA1 TRP 110 H -0.59 -0.12 -0.54 -0.55 7.97 6.17 2b3oA1 TRP 110 HA 0.06 0.35 0.89 -0.75 4.62 5.16 2b3oA1 TRP 110 HB2 -0.05 -0.08 -0.01 -0.04 3.23 3.05 2b3oA1 TRP 110 HB3 -0.31 0.06 -0.06 -0.04 3.23 2.87 2b3oA1 TRP 110 HD1 0.22 0.09 -0.08 -0.04 7.22 7.41 2b3oA1 TRP 110 HE1 0.11 0.04 -0.07 -0.04 10.20 10.25 2b3oA1 TRP 110 HE3 0.23 -0.01 -0.74 -0.04 7.59 7.02 2b3oA1 TRP 110 HZ2 -0.03 -0.05 -0.05 -0.04 7.44 7.27 2b3oA1 TRP 110 HZ3 0.11 -0.08 -0.14 -0.04 7.13 6.99 2b3oA1 TRP 110 HH2 -0.16 -0.13 -0.28 -0.04 7.19 6.58 2b3oA1 TYR 111 H -0.23 0.39 -0.15 -0.55 8.29 7.75 2b3oA1 TYR 111 HA 0.46 -0.04 0.59 -0.75 4.56 4.82 2b3oA1 TYR 111 HB2 -0.63 -0.11 0.02 -0.04 3.06 2.31 2b3oA1 TYR 111 HB3 -0.29 0.22 0.05 -0.04 2.98 2.92 2b3oA1 TYR 111 HD2 0.10 0.14 -0.14 -0.04 7.15 7.22 2b3oA1 TYR 111 HE2 0.06 0.02 -0.12 -0.04 6.85 6.77 2b3oA1 HIS 112 H -0.01 0.39 0.36 -0.55 8.41 8.60 2b3oA1 HIS 112 HA -0.16 0.21 0.79 -0.75 4.63 4.72 2b3oA1 HIS 112 HB2 0.02 0.12 0.02 -0.04 3.26 3.37 2b3oA1 HIS 112 HB3 -0.01 -0.13 0.10 -0.04 3.20 3.12 2b3oA1 HIS 112 HD2 0.11 0.02 -1.12 -0.04 6.97 5.94 2b3oA1 HIS 112 HE1 -0.15 -0.10 -0.14 -0.04 7.75 7.32 2b3oA1 GLY 113 H -0.87 0.05 0.10 -0.55 8.43 7.17 2b3oA1 GLY 113 HA2 -0.01 -0.11 0.46 -0.51 4.01 3.84 2b3oA1 GLY 113 HA3 -0.24 0.04 0.31 -0.51 4.01 3.61 2b3oA1 HIS 114 H 0.05 0.07 0.07 -0.55 8.41 8.07 2b3oA1 HIS 114 HA -0.01 -0.03 0.35 -0.75 4.63 4.19 2b3oA1 HIS 114 HB2 -0.06 -0.10 0.14 -0.04 3.26 3.21 2b3oA1 HIS 114 HB3 -0.05 0.09 0.07 -0.04 3.20 3.26 2b3oA1 HIS 114 HD2 -0.10 0.01 -0.03 -0.04 6.97 6.80 2b3oA1 HIS 114 HE1 -0.07 -0.01 -0.00 -0.04 7.75 7.62 2b3oA1 MET 115 H 0.04 0.48 -0.42 -0.55 8.47 8.02 2b3oA1 MET 115 HA -0.06 -0.04 0.36 -0.75 4.52 4.03 2b3oA1 MET 115 HB2 0.10 0.06 -0.00 -0.04 2.15 2.26 2b3oA1 MET 115 HB3 0.05 -0.03 -0.17 -0.04 2.03 1.83 2b3oA1 MET 115 HG2 0.00 0.05 -0.38 -0.04 2.63 2.26 2b3oA1 MET 115 HG3 0.02 -0.07 -0.10 -0.04 2.56 2.36 2b3oA1 MET 115 HE3 0.28 -0.00 -0.07 -0.04 2.10 2.27 2b3oA1 SER 116 H -0.06 0.07 0.16 -0.55 8.46 8.09 2b3oA1 SER 116 HA -0.04 0.27 0.82 -0.75 4.49 4.78 2b3oA1 SER 116 HB2 -0.06 0.00 0.13 -0.04 3.95 3.99 2b3oA1 SER 116 HB3 -0.09 0.16 0.11 -0.04 3.93 4.08 2b3oA1 GLY 117 H -0.06 0.22 0.14 -0.55 8.43 8.18 2b3oA1 GLY 117 HA2 -0.00 0.12 0.26 -0.51 4.01 3.87 2b3oA1 GLY 117 HA3 -0.15 0.10 0.30 -0.51 4.01 3.75 2b3oA1 GLY 118 H -0.04 0.05 -0.39 -0.55 8.43 7.50 2b3oA1 GLY 118 HA2 -0.02 0.17 0.55 -0.51 4.01 4.20 2b3oA1 GLY 118 HA3 -0.03 0.09 0.27 -0.51 4.01 3.84 2b3oA1 GLN 119 H -0.02 0.12 -0.02 -0.55 8.47 8.00 2b3oA1 GLN 119 HA -0.01 0.11 0.51 -0.75 4.36 4.21 2b3oA1 GLN 119 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 2b3oA1 GLN 119 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2b3oA1 GLN 119 HG2 -0.03 0.03 0.19 -0.04 2.40 2.55 2b3oA1 GLN 119 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2b3oA1 GLN 119 HE21 -0.08 0.10 -0.01 -0.04 6.97 6.94 2b3oA1 GLN 119 HE22 -0.04 0.00 0.01 -0.04 7.69 7.63 2b3oA1 ALA 120 H -0.01 0.06 -0.92 -0.55 8.40 6.98 2b3oA1 ALA 120 HA -0.07 0.10 0.39 -0.75 4.34 4.01 2b3oA1 ALA 120 HB3 0.06 0.06 -0.17 -0.04 1.41 1.33 2b3oA1 GLU 121 H 0.03 0.45 -0.02 -0.55 8.60 8.51 2b3oA1 GLU 121 HA -0.03 0.06 0.40 -0.75 4.29 3.96 2b3oA1 GLU 121 HB2 0.03 0.05 0.22 -0.04 2.09 2.34 2b3oA1 GLU 121 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2b3oA1 GLU 121 HG2 0.07 -0.01 0.08 -0.04 2.34 2.44 2b3oA1 GLU 121 HG3 0.28 -0.02 0.04 -0.04 2.34 2.61 2b3oA1 THR 122 H -0.03 0.38 -0.24 -0.55 8.28 7.84 2b3oA1 THR 122 HA -0.03 0.06 0.37 -0.75 4.39 4.03 2b3oA1 THR 122 HB -0.03 -0.05 0.09 -0.04 4.32 4.30 2b3oA1 THR 122 HG23 -0.01 0.01 -0.18 -0.04 1.22 0.99 2b3oA1 LEU 123 H -0.10 0.30 -0.32 -0.55 8.37 7.71 2b3oA1 LEU 123 HA -0.11 0.03 0.36 -0.75 4.35 3.88 2b3oA1 LEU 123 HB2 -0.27 0.18 0.13 -0.04 1.64 1.65 2b3oA1 LEU 123 HB3 -0.90 -0.00 -0.10 -0.04 1.64 0.59 2b3oA1 LEU 123 HG 0.17 -0.05 -0.01 -0.04 1.64 1.71 2b3oA1 LEU 123 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 2b3oA1 LEU 123 HD23 0.15 0.05 -0.01 -0.04 0.89 1.03 2b3oA1 LEU 124 H -0.24 0.48 -0.23 -0.55 8.37 7.83 2b3oA1 LEU 124 HA -0.30 0.08 0.45 -0.75 4.35 3.83 2b3oA1 LEU 124 HB2 -0.15 0.07 0.04 -0.04 1.64 1.56 2b3oA1 LEU 124 HB3 -0.12 -0.02 -0.18 -0.04 1.64 1.28 2b3oA1 LEU 124 HG -0.16 0.05 -0.07 -0.04 1.64 1.42 2b3oA1 LEU 124 HD13 -0.29 -0.00 -0.15 -0.04 0.93 0.45 2b3oA1 LEU 124 HD23 -0.09 0.00 -0.32 -0.04 0.89 0.44 2b3oA1 GLN 125 H -0.10 0.55 -0.09 -0.55 8.47 8.28 2b3oA1 GLN 125 HA -0.07 0.04 0.51 -0.75 4.36 4.09 2b3oA1 GLN 125 HB2 -0.05 0.12 0.16 -0.04 2.15 2.34 2b3oA1 GLN 125 HB3 -0.04 -0.11 0.11 -0.04 2.02 1.94 2b3oA1 GLN 125 HG2 -0.06 0.13 0.13 -0.04 2.40 2.56 2b3oA1 GLN 125 HG3 -0.06 -0.02 0.13 -0.04 2.39 2.40 2b3oA1 GLN 125 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.78 2b3oA1 GLN 125 HE22 -0.04 0.61 0.03 -0.04 7.69 8.25 2b3oA1 ALA 126 H -0.07 0.36 -0.34 -0.55 8.40 7.81 2b3oA1 ALA 126 HA -0.02 0.02 0.42 -0.75 4.34 4.02 2b3oA1 ALA 126 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2b3oA1 LYS 127 H -0.04 0.27 -0.38 -0.55 8.42 7.72 2b3oA1 LYS 127 HA 0.04 0.07 0.63 -0.75 4.32 4.31 2b3oA1 LYS 127 HB2 0.12 0.01 0.11 -0.04 1.87 2.07 2b3oA1 LYS 127 HB3 0.02 0.13 0.08 -0.04 1.79 1.98 2b3oA1 LYS 127 HG2 0.06 -0.09 0.03 -0.04 1.46 1.42 2b3oA1 LYS 127 HG3 0.09 -0.02 0.13 -0.04 1.46 1.61 2b3oA1 LYS 127 HD2 0.31 -0.02 0.04 -0.04 1.69 1.98 2b3oA1 LYS 127 HD3 0.17 0.04 0.00 -0.04 1.68 1.85 2b3oA1 LYS 127 HE2 0.09 -0.00 0.01 -0.04 2.99 3.05 2b3oA1 LYS 127 HE3 0.09 -0.03 0.05 -0.04 2.99 3.06 2b3oA1 GLY 128 H -0.04 0.17 -0.40 -0.55 8.43 7.61 2b3oA1 GLY 128 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.77 2b3oA1 GLY 128 HA3 -0.03 0.02 0.19 -0.51 4.01 3.67 2b3oA1 GLU 129 H -0.01 0.25 -0.60 -0.55 8.60 7.69 2b3oA1 GLU 129 HA -0.05 0.08 0.53 -0.75 4.29 4.09 2b3oA1 GLU 129 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 2b3oA1 GLU 129 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 2b3oA1 GLU 129 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 2b3oA1 GLU 129 HG3 0.02 0.10 0.09 -0.04 2.34 2.51 2b3oA1 PRO 130 HA -0.37 0.08 0.30 -0.51 4.44 3.94 2b3oA1 PRO 130 HB2 -0.71 -0.05 -0.00 -0.04 2.28 1.48 2b3oA1 PRO 130 HB3 -0.96 -0.05 -0.17 -0.04 2.02 0.80 2b3oA1 PRO 130 HG2 -0.26 -0.04 0.10 -0.04 2.03 1.79 2b3oA1 PRO 130 HG3 -0.27 0.12 0.10 -0.04 2.03 1.94 2b3oA1 PRO 130 HD2 -0.14 0.00 0.22 -0.04 3.68 3.72 2b3oA1 PRO 130 HD3 -0.12 0.38 0.42 -0.04 3.65 4.29 2b3oA1 TRP 131 H -0.22 0.73 0.31 -0.55 7.97 8.24 2b3oA1 TRP 131 HA 0.08 0.07 0.46 -0.75 4.62 4.48 2b3oA1 TRP 131 HB2 0.06 0.27 0.28 -0.04 3.23 3.80 2b3oA1 TRP 131 HB3 0.10 -0.16 0.24 -0.04 3.23 3.37 2b3oA1 TRP 131 HD1 -0.03 0.04 -0.09 -0.04 7.22 7.10 2b3oA1 TRP 131 HE1 0.01 0.00 -0.03 -0.04 10.20 10.14 2b3oA1 TRP 131 HE3 0.07 0.21 0.18 -0.04 7.59 8.01 2b3oA1 TRP 131 HZ2 0.21 0.04 0.03 -0.04 7.44 7.68 2b3oA1 TRP 131 HZ3 0.00 -0.03 0.02 -0.04 7.13 7.07 2b3oA1 TRP 131 HH2 0.08 -0.02 0.04 -0.04 7.19 7.25 2b3oA1 THR 132 H 0.14 0.18 0.07 -0.55 8.28 8.13 2b3oA1 THR 132 HA 0.22 0.25 0.93 -0.75 4.39 5.04 2b3oA1 THR 132 HB 0.05 -0.08 0.17 -0.04 4.32 4.42 2b3oA1 THR 132 HG23 0.10 0.02 -0.19 -0.04 1.22 1.11 2b3oA1 PHE 133 H 0.36 0.26 0.07 -0.55 8.34 8.47 2b3oA1 PHE 133 HA 0.01 0.23 1.03 -0.75 4.62 5.13 2b3oA1 PHE 133 HB2 -0.06 -0.11 0.02 -0.04 3.15 2.95 2b3oA1 PHE 133 HB3 -0.00 -0.02 -0.10 -0.04 3.06 2.89 2b3oA1 PHE 133 HD2 -0.08 -0.03 -0.19 -0.04 7.28 6.94 2b3oA1 PHE 133 HE2 -0.42 0.00 -0.34 -0.04 7.38 6.58 2b3oA1 PHE 133 HZ 0.07 0.01 -0.15 -0.04 7.32 7.21 2b3oA1 LEU 134 H 0.19 0.23 0.19 -0.55 8.37 8.44 2b3oA1 LEU 134 HA 0.05 0.11 0.60 -0.75 4.35 4.36 2b3oA1 LEU 134 HB2 -0.12 0.15 0.08 -0.04 1.64 1.71 2b3oA1 LEU 134 HB3 -0.06 0.10 -0.14 -0.04 1.64 1.50 2b3oA1 LEU 134 HG -0.40 0.04 -0.02 -0.04 1.64 1.22 2b3oA1 LEU 134 HD13 -0.20 -0.01 -0.12 -0.04 0.93 0.56 2b3oA1 LEU 134 HD23 0.01 -0.04 -0.47 -0.04 0.89 0.35 2b3oA1 VAL 135 H 0.32 0.55 0.33 -0.55 8.24 8.88 2b3oA1 VAL 135 HA 0.15 0.40 1.21 -0.75 4.13 5.14 2b3oA1 VAL 135 HB 0.60 -0.11 0.01 -0.04 2.12 2.59 2b3oA1 VAL 135 HG13 0.22 0.01 -0.08 -0.04 0.97 1.08 2b3oA1 VAL 135 HG23 -0.10 0.00 -0.18 -0.04 0.95 0.63 2b3oA1 ARG 136 H 0.23 0.39 0.35 -0.55 8.46 8.87 2b3oA1 ARG 136 HA 0.09 -0.11 0.84 -0.75 4.34 4.41 2b3oA1 ARG 136 HB2 0.07 0.51 0.08 -0.04 1.90 2.51 2b3oA1 ARG 136 HB3 0.08 -0.03 -0.37 -0.04 1.80 1.44 2b3oA1 ARG 136 HG2 0.13 0.01 0.02 -0.04 1.67 1.79 2b3oA1 ARG 136 HG3 0.09 0.04 -0.21 -0.04 1.67 1.55 2b3oA1 ARG 136 HD2 0.04 0.10 -0.36 -0.04 3.22 2.96 2b3oA1 ARG 136 HD3 0.08 0.01 -0.32 -0.04 3.22 2.94 2b3oA1 GLU 137 H 0.11 0.68 0.38 -0.55 8.60 9.22 2b3oA1 GLU 137 HA 0.06 -0.00 0.49 -0.75 4.29 4.08 2b3oA1 GLU 137 HB2 0.02 0.00 -0.06 -0.04 2.09 2.02 2b3oA1 GLU 137 HB3 0.15 -0.20 -0.07 -0.04 1.99 1.82 2b3oA1 GLU 137 HG2 0.05 0.60 -0.19 -0.04 2.34 2.76 2b3oA1 GLU 137 HG3 0.03 -0.04 -0.40 -0.04 2.34 1.89 2b3oA1 SER 138 H -0.11 0.36 0.26 -0.55 8.46 8.42 2b3oA1 SER 138 HA 0.00 0.06 0.72 -0.75 4.49 4.52 2b3oA1 SER 138 HB2 0.01 0.01 -0.05 -0.04 3.95 3.87 2b3oA1 SER 138 HB3 -0.05 0.32 0.20 -0.04 3.93 4.36 2b3oA1 LEU 139 H -0.02 0.16 0.14 -0.55 8.37 8.11 2b3oA1 LEU 139 HA -0.01 0.12 0.45 -0.75 4.35 4.15 2b3oA1 LEU 139 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.58 2b3oA1 LEU 139 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 2b3oA1 LEU 139 HG -0.03 -0.01 0.10 -0.04 1.64 1.67 2b3oA1 LEU 139 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 2b3oA1 LEU 139 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 2b3oA1 SER 140 H -0.02 -0.04 -0.10 -0.55 8.46 7.75 2b3oA1 SER 140 HA -0.01 0.07 0.37 -0.75 4.49 4.16 2b3oA1 SER 140 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 2b3oA1 SER 140 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 2b3oA1 GLN 141 H -0.02 0.06 -0.31 -0.55 8.47 7.65 2b3oA1 GLN 141 HA -0.02 0.19 0.64 -0.75 4.36 4.42 2b3oA1 GLN 141 HB2 -0.01 0.05 -0.10 -0.04 2.15 2.05 2b3oA1 GLN 141 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.93 2b3oA1 GLN 141 HG2 -0.02 0.15 -0.17 -0.04 2.40 2.32 2b3oA1 GLN 141 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2b3oA1 GLN 141 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.89 2b3oA1 GLN 141 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2b3oA1 PRO 142 HA -0.08 0.09 0.49 -0.51 4.44 4.44 2b3oA1 PRO 142 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 2b3oA1 PRO 142 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2b3oA1 PRO 142 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 2b3oA1 PRO 142 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2b3oA1 PRO 142 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2b3oA1 PRO 142 HD3 -0.01 0.21 0.04 -0.04 3.65 3.85 2b3oA1 GLY 143 H -0.15 0.09 0.14 -0.55 8.43 7.96 2b3oA1 GLY 143 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.80 2b3oA1 GLY 143 HA3 -0.03 0.19 0.73 -0.51 4.01 4.39 2b3oA1 ASP 144 H -0.13 0.39 -0.36 -0.55 8.40 7.75 2b3oA1 ASP 144 HA 0.10 0.15 0.97 -0.75 4.63 5.10 2b3oA1 ASP 144 HB2 -0.01 0.06 0.12 -0.04 2.71 2.85 2b3oA1 ASP 144 HB3 0.07 0.23 0.15 -0.04 2.70 3.11 2b3oA1 PHE 145 H 0.49 0.26 0.24 -0.55 8.34 8.77 2b3oA1 PHE 145 HA 0.12 0.11 1.02 -0.75 4.62 5.11 2b3oA1 PHE 145 HB2 0.16 -0.03 -0.00 -0.04 3.15 3.24 2b3oA1 PHE 145 HB3 0.19 0.14 0.16 -0.04 3.06 3.51 2b3oA1 PHE 145 HD2 0.30 0.02 -0.15 -0.04 7.28 7.41 2b3oA1 PHE 145 HE2 0.41 0.03 -0.06 -0.04 7.38 7.72 2b3oA1 PHE 145 HZ 0.18 -0.03 -0.04 -0.04 7.32 7.39 2b3oA1 VAL 146 H 0.28 0.47 0.33 -0.55 8.24 8.77 2b3oA1 VAL 146 HA 0.12 0.23 1.18 -0.75 4.13 4.90 2b3oA1 VAL 146 HB 0.12 -0.04 -0.04 -0.04 2.12 2.12 2b3oA1 VAL 146 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.86 2b3oA1 VAL 146 HG23 0.07 0.02 -0.27 -0.04 0.95 0.73 2b3oA1 LEU 147 H 0.04 0.96 0.33 -0.55 8.37 9.16 2b3oA1 LEU 147 HA 0.03 0.16 0.89 -0.75 4.35 4.67 2b3oA1 LEU 147 HB2 -0.11 -0.05 -0.04 -0.04 1.64 1.40 2b3oA1 LEU 147 HB3 -0.09 -0.04 0.12 -0.04 1.64 1.59 2b3oA1 LEU 147 HG -0.09 0.02 -0.39 -0.04 1.64 1.14 2b3oA1 LEU 147 HD13 -0.08 0.03 -0.13 -0.04 0.93 0.71 2b3oA1 LEU 147 HD23 -0.29 -0.01 -0.18 -0.04 0.89 0.36 2b3oA1 SER 148 H 0.05 0.79 0.33 -0.55 8.46 9.08 2b3oA1 SER 148 HA -0.17 0.22 1.03 -0.75 4.49 4.81 2b3oA1 SER 148 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 2b3oA1 SER 148 HB3 -0.15 0.04 -0.16 -0.04 3.93 3.61 2b3oA1 VAL 149 H -0.14 0.69 0.21 -0.55 8.24 8.45 2b3oA1 VAL 149 HA 0.06 0.29 0.95 -0.75 4.13 4.68 2b3oA1 VAL 149 HB 0.05 -0.05 -0.14 -0.04 2.12 1.94 2b3oA1 VAL 149 HG13 0.27 0.04 -0.30 -0.04 0.97 0.93 2b3oA1 VAL 149 HG23 0.02 -0.03 -0.39 -0.04 0.95 0.51 2b3oA1 LEU 150 H 0.08 0.45 0.16 -0.55 8.37 8.52 2b3oA1 LEU 150 HA -0.07 0.06 0.74 -0.75 4.35 4.32 2b3oA1 LEU 150 HB2 -0.07 0.00 -0.02 -0.04 1.64 1.52 2b3oA1 LEU 150 HB3 -0.03 -0.14 0.21 -0.04 1.64 1.64 2b3oA1 LEU 150 HG -0.19 0.24 -0.30 -0.04 1.64 1.34 2b3oA1 LEU 150 HD13 -0.10 -0.05 -0.31 -0.04 0.93 0.42 2b3oA1 LEU 150 HD23 -0.10 0.14 -0.59 -0.04 0.89 0.30 2b3oA1 SER 151 H -0.09 0.62 0.30 -0.55 8.46 8.74 2b3oA1 SER 151 HA -0.35 0.08 0.67 -0.75 4.49 4.13 2b3oA1 SER 151 HB2 0.07 -0.11 0.16 -0.04 3.95 4.04 2b3oA1 SER 151 HB3 0.05 -0.05 0.12 -0.04 3.93 4.01 2b3oA1 ASP 152 H -0.34 0.11 0.10 -0.55 8.40 7.73 2b3oA1 ASP 152 HA -0.34 0.28 0.87 -0.75 4.63 4.69 2b3oA1 ASP 152 HB2 -0.22 0.05 0.20 -0.04 2.71 2.70 2b3oA1 ASP 152 HB3 -0.79 0.02 -0.00 -0.04 2.70 1.89 2b3oA1 GLN 153 H -0.11 0.15 -0.17 -0.55 8.47 7.80 2b3oA1 GLN 153 HA -0.03 0.24 0.89 -0.75 4.36 4.71 2b3oA1 GLN 153 HB2 0.00 -0.14 0.08 -0.04 2.15 2.06 2b3oA1 GLN 153 HB3 -0.00 0.12 0.00 -0.04 2.02 2.11 2b3oA1 GLN 153 HG2 0.04 0.03 -0.14 -0.04 2.40 2.29 2b3oA1 GLN 153 HG3 0.05 -0.08 -0.01 -0.04 2.39 2.30 2b3oA1 GLN 153 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 2b3oA1 GLN 153 HE22 0.03 -0.08 0.01 -0.04 7.69 7.61 2b3oA1 PRO 154 HA -0.04 0.29 0.38 -0.51 4.44 4.56 2b3oA1 PRO 154 HB2 -0.02 -0.08 -0.04 -0.04 2.28 2.10 2b3oA1 PRO 154 HB3 -0.02 0.20 -0.06 -0.04 2.02 2.10 2b3oA1 PRO 154 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 2b3oA1 PRO 154 HG3 -0.04 0.11 -0.02 -0.04 2.03 2.03 2b3oA1 PRO 154 HD2 -0.01 0.05 0.18 -0.04 3.68 3.85 2b3oA1 PRO 154 HD3 -0.03 0.20 0.14 -0.04 3.65 3.92 2b3oA1 LYS 155 H -0.02 0.50 -0.12 -0.55 8.42 8.23 2b3oA1 LYS 155 HA -0.01 0.04 0.15 -0.75 4.32 3.75 2b3oA1 LYS 155 HB2 -0.01 0.27 0.29 -0.04 1.87 2.38 2b3oA1 LYS 155 HB3 -0.01 -0.06 -0.27 -0.04 1.79 1.41 2b3oA1 LYS 155 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 2b3oA1 LYS 155 HG3 0.00 -0.03 0.01 -0.04 1.46 1.39 2b3oA1 LYS 155 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 2b3oA1 LYS 155 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 2b3oA1 LYS 155 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2b3oA1 LYS 155 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2b3oA1 SER 160 HA -0.01 -0.04 0.20 -0.75 4.49 3.88 2b3oA1 SER 160 HB2 -0.01 -0.06 -1.10 -0.04 3.95 2.73 2b3oA1 SER 160 HB3 -0.01 -0.04 0.16 -0.04 3.93 4.00 2b3oA1 PRO 161 HA -0.03 0.13 0.49 -0.51 4.44 4.52 2b3oA1 PRO 161 HB2 -0.03 0.05 0.16 -0.04 2.28 2.42 2b3oA1 PRO 161 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 2b3oA1 PRO 161 HG2 -0.02 0.13 0.02 -0.04 2.03 2.11 2b3oA1 PRO 161 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 2b3oA1 PRO 161 HD2 -0.02 0.00 -0.53 -0.04 3.68 3.09 2b3oA1 PRO 161 HD3 -0.02 0.12 0.08 -0.04 3.65 3.79 2b3oA1 LEU 162 H -0.05 0.13 0.17 -0.55 8.37 8.07 2b3oA1 LEU 162 HA -0.06 0.13 0.67 -0.75 4.35 4.34 2b3oA1 LEU 162 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.50 2b3oA1 LEU 162 HB3 -0.12 0.09 -0.11 -0.04 1.64 1.46 2b3oA1 LEU 162 HG -0.08 -0.04 -0.04 -0.04 1.64 1.44 2b3oA1 LEU 162 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 2b3oA1 LEU 162 HD23 -0.10 -0.02 -0.22 -0.04 0.89 0.51 2b3oA1 ARG 163 H -0.06 0.57 0.11 -0.55 8.46 8.53 2b3oA1 ARG 163 HA -0.03 0.10 0.54 -0.75 4.34 4.20 2b3oA1 ARG 163 HB2 -0.02 0.10 -0.09 -0.04 1.90 1.85 2b3oA1 ARG 163 HB3 -0.03 -0.04 0.13 -0.04 1.80 1.82 2b3oA1 ARG 163 HG2 -0.01 -0.09 -0.47 -0.04 1.67 1.05 2b3oA1 ARG 163 HG3 -0.00 0.01 -0.09 -0.04 1.67 1.55 2b3oA1 ARG 163 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 2b3oA1 ARG 163 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2b3oA1 VAL 164 H -0.03 0.19 0.17 -0.55 8.24 8.02 2b3oA1 VAL 164 HA -0.10 0.12 0.89 -0.75 4.13 4.29 2b3oA1 VAL 164 HB -0.05 -0.08 0.18 -0.04 2.12 2.12 2b3oA1 VAL 164 HG13 -0.32 -0.00 -0.35 -0.04 0.97 0.25 2b3oA1 VAL 164 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.83 2b3oA1 THR 165 H -0.07 0.24 0.21 -0.55 8.28 8.11 2b3oA1 THR 165 HA -0.03 0.07 0.66 -0.75 4.39 4.33 2b3oA1 THR 165 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 2b3oA1 THR 165 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 2b3oA1 HIS 166 H 0.08 0.11 0.23 -0.55 8.41 8.28 2b3oA1 HIS 166 HA -0.01 0.32 1.07 -0.75 4.63 5.25 2b3oA1 HIS 166 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.25 2b3oA1 HIS 166 HB3 -0.00 -0.04 -0.03 -0.04 3.20 3.08 2b3oA1 HIS 166 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 2b3oA1 HIS 166 HE1 -0.02 -0.04 -0.10 -0.04 7.75 7.54 2b3oA1 ILE 167 H 0.07 0.47 0.25 -0.55 8.25 8.49 2b3oA1 ILE 167 HA -0.00 0.10 0.85 -0.75 4.18 4.38 2b3oA1 ILE 167 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 2b3oA1 ILE 167 HG12 -0.07 0.01 -0.01 -0.04 1.49 1.39 2b3oA1 ILE 167 HG13 -0.06 -0.04 -0.79 -0.04 1.21 0.28 2b3oA1 ILE 167 HG23 -0.14 0.00 -0.12 -0.04 0.93 0.64 2b3oA1 ILE 167 HD13 -0.18 -0.00 -0.24 -0.04 0.88 0.41 2b3oA1 LYS 168 H 0.00 0.21 0.20 -0.55 8.42 8.28 2b3oA1 LYS 168 HA 0.05 0.11 0.84 -0.75 4.32 4.56 2b3oA1 LYS 168 HB2 0.02 0.06 0.16 -0.04 1.87 2.07 2b3oA1 LYS 168 HB3 0.03 0.02 -0.03 -0.04 1.79 1.78 2b3oA1 LYS 168 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.39 2b3oA1 LYS 168 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.38 2b3oA1 LYS 168 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2b3oA1 LYS 168 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2b3oA1 LYS 168 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2b3oA1 LYS 168 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2b3oA1 VAL 169 H 0.11 0.60 0.28 -0.55 8.24 8.68 2b3oA1 VAL 169 HA 0.09 0.15 0.88 -0.75 4.13 4.50 2b3oA1 VAL 169 HB 0.25 -0.01 0.06 -0.04 2.12 2.37 2b3oA1 VAL 169 HG13 0.29 -0.02 -0.21 -0.04 0.97 0.98 2b3oA1 VAL 169 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.66 2b3oA1 MET 170 H 0.10 0.64 0.29 -0.55 8.47 8.95 2b3oA1 MET 170 HA 0.07 0.07 0.68 -0.75 4.52 4.59 2b3oA1 MET 170 HB2 0.05 0.07 0.06 -0.04 2.15 2.29 2b3oA1 MET 170 HB3 0.02 -0.04 -0.01 -0.04 2.03 1.96 2b3oA1 MET 170 HG2 0.02 0.01 -0.05 -0.04 2.63 2.57 2b3oA1 MET 170 HG3 0.03 -0.02 -0.08 -0.04 2.56 2.45 2b3oA1 MET 170 HE3 0.03 0.00 -0.17 -0.04 2.10 1.92 2b3oA1 CYS 171 H 0.00 0.17 0.05 -0.55 8.50 8.17 2b3oA1 CYS 171 HA -0.31 0.26 0.92 -0.75 4.58 4.69 2b3oA1 CYS 171 HB2 -0.09 0.05 -0.02 -0.04 2.97 2.87 2b3oA1 CYS 171 HB3 -0.06 -0.03 0.10 -0.04 2.97 2.94 2b3oA1 GLU 172 H -0.08 0.23 -0.11 -0.55 8.60 8.10 2b3oA1 GLU 172 HA -0.04 0.02 0.41 -0.75 4.29 3.92 2b3oA1 GLU 172 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 2b3oA1 GLU 172 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.91 2b3oA1 GLU 172 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.11 2b3oA1 GLU 172 HG3 -0.05 0.14 -0.09 -0.04 2.34 2.30 2b3oA1 GLY 173 H -0.06 0.44 0.27 -0.55 8.43 8.53 2b3oA1 GLY 173 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.81 2b3oA1 GLY 173 HA3 -0.02 0.03 0.40 -0.51 4.01 3.91 2b3oA1 GLY 174 H -0.08 0.09 -0.07 -0.55 8.43 7.82 2b3oA1 GLY 174 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 2b3oA1 GLY 174 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 2b3oA1 ARG 175 H -0.05 0.41 -0.38 -0.55 8.46 7.90 2b3oA1 ARG 175 HA 0.14 0.32 0.74 -0.75 4.34 4.79 2b3oA1 ARG 175 HB2 -0.01 0.08 0.00 -0.04 1.90 1.93 2b3oA1 ARG 175 HB3 0.04 -0.08 -0.03 -0.04 1.80 1.69 2b3oA1 ARG 175 HG2 0.06 0.03 -0.11 -0.04 1.67 1.61 2b3oA1 ARG 175 HG3 0.02 0.04 -0.03 -0.04 1.67 1.65 2b3oA1 ARG 175 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 2b3oA1 ARG 175 HD3 0.01 -0.08 -0.22 -0.04 3.22 2.89 2b3oA1 TYR 176 H 0.36 0.59 0.32 -0.55 8.29 9.01 2b3oA1 TYR 176 HA 0.12 0.25 1.08 -0.75 4.56 5.26 2b3oA1 TYR 176 HB2 0.21 -0.05 -0.05 -0.04 3.06 3.13 2b3oA1 TYR 176 HB3 0.16 -0.03 -0.06 -0.04 2.98 3.01 2b3oA1 TYR 176 HD2 0.17 0.17 -0.13 -0.04 7.15 7.32 2b3oA1 TYR 176 HE2 0.29 0.12 0.05 -0.04 6.85 7.28 2b3oA1 THR 177 H 0.20 0.83 0.29 -0.55 8.28 9.05 2b3oA1 THR 177 HA 0.27 0.10 0.70 -0.75 4.39 4.70 2b3oA1 THR 177 HB 0.07 0.14 -0.13 -0.04 4.32 4.36 2b3oA1 THR 177 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 2b3oA1 VAL 178 H 0.18 0.18 0.18 -0.55 8.24 8.23 2b3oA1 VAL 178 HA 0.04 0.22 1.00 -0.75 4.13 4.64 2b3oA1 VAL 178 HB -0.12 0.09 0.15 -0.04 2.12 2.19 2b3oA1 VAL 178 HG13 -0.16 -0.02 -0.08 -0.04 0.97 0.66 2b3oA1 VAL 178 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 2b3oA1 GLY 179 H 0.08 0.03 -0.11 -0.55 8.43 7.88 2b3oA1 GLY 179 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2b3oA1 GLY 179 HA3 0.02 0.21 0.80 -0.51 4.01 4.53 2b3oA1 GLY 180 H 0.09 -0.06 0.04 -0.55 8.43 7.95 2b3oA1 GLY 180 HA2 0.05 0.13 0.41 -0.51 4.01 4.09 2b3oA1 GLY 180 HA3 0.09 -0.03 0.39 -0.51 4.01 3.95 2b3oA1 LEU 181 H 0.03 0.09 0.18 -0.55 8.37 8.12 2b3oA1 LEU 181 HA -0.00 0.17 0.56 -0.75 4.35 4.32 2b3oA1 LEU 181 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.65 2b3oA1 LEU 181 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 2b3oA1 LEU 181 HG 0.01 -0.04 0.06 -0.04 1.64 1.64 2b3oA1 LEU 181 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2b3oA1 LEU 181 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2b3oA1 GLU 182 H -0.02 -0.07 -0.06 -0.55 8.60 7.91 2b3oA1 GLU 182 HA -0.16 0.10 0.55 -0.75 4.29 4.02 2b3oA1 GLU 182 HB2 -0.17 -0.06 0.04 -0.04 2.09 1.85 2b3oA1 GLU 182 HB3 -0.41 0.09 0.06 -0.04 1.99 1.68 2b3oA1 GLU 182 HG2 -0.08 0.06 0.01 -0.04 2.34 2.29 2b3oA1 GLU 182 HG3 -0.03 -0.14 0.07 -0.04 2.34 2.20 2b3oA1 THR 183 H -0.32 0.15 0.20 -0.55 8.28 7.76 2b3oA1 THR 183 HA -0.09 0.31 0.96 -0.75 4.39 4.82 2b3oA1 THR 183 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 2b3oA1 THR 183 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.97 2b3oA1 PHE 184 H 0.19 0.48 0.33 -0.55 8.34 8.78 2b3oA1 PHE 184 HA 0.03 0.18 0.98 -0.75 4.62 5.06 2b3oA1 PHE 184 HB2 0.11 -0.00 -0.04 -0.04 3.15 3.17 2b3oA1 PHE 184 HB3 0.03 -0.11 -0.06 -0.04 3.06 2.87 2b3oA1 PHE 184 HD2 0.01 -0.01 -0.21 -0.04 7.28 7.03 2b3oA1 PHE 184 HE2 -0.13 -0.00 -0.10 -0.04 7.38 7.11 2b3oA1 PHE 184 HZ -1.73 0.01 -0.07 -0.04 7.32 5.49 2b3oA1 ASP 185 H 0.18 0.15 0.15 -0.55 8.40 8.32 2b3oA1 ASP 185 HA 0.14 0.13 0.44 -0.75 4.63 4.58 2b3oA1 ASP 185 HB2 0.09 0.06 0.18 -0.04 2.71 3.00 2b3oA1 ASP 185 HB3 0.10 -0.21 0.23 -0.04 2.70 2.78 2b3oA1 SER 186 H 0.10 -0.03 0.07 -0.55 8.46 8.05 2b3oA1 SER 186 HA -0.08 0.42 0.98 -0.75 4.49 5.05 2b3oA1 SER 186 HB2 -0.09 0.04 0.29 -0.04 3.95 4.15 2b3oA1 SER 186 HB3 -0.00 0.12 0.07 -0.04 3.93 4.08 2b3oA1 LEU 187 H -0.34 0.26 0.21 -0.55 8.37 7.96 2b3oA1 LEU 187 HA -0.39 0.16 0.45 -0.75 4.35 3.81 2b3oA1 LEU 187 HB2 -0.36 0.01 0.19 -0.04 1.64 1.44 2b3oA1 LEU 187 HB3 -0.07 0.02 -0.08 -0.04 1.64 1.47 2b3oA1 LEU 187 HG -0.77 0.08 0.01 -0.04 1.64 0.91 2b3oA1 LEU 187 HD13 -1.36 -0.00 -0.04 -0.04 0.93 -0.52 2b3oA1 LEU 187 HD23 -0.31 0.01 -0.03 -0.04 0.89 0.52 2b3oA1 THR 188 H -0.03 0.12 -0.06 -0.55 8.28 7.76 2b3oA1 THR 188 HA 0.40 0.15 0.49 -0.75 4.39 4.67 2b3oA1 THR 188 HB 0.04 -0.01 0.02 -0.04 4.32 4.33 2b3oA1 THR 188 HG23 0.15 0.04 -0.16 -0.04 1.22 1.21 2b3oA1 ASP 189 H -0.01 -0.00 -0.28 -0.55 8.40 7.56 2b3oA1 ASP 189 HA 0.02 0.15 0.38 -0.75 4.63 4.43 2b3oA1 ASP 189 HB2 0.09 -0.13 0.13 -0.04 2.71 2.76 2b3oA1 ASP 189 HB3 0.22 0.09 -0.01 -0.04 2.70 2.96 2b3oA1 LEU 190 H -0.19 0.26 -0.41 -0.55 8.37 7.48 2b3oA1 LEU 190 HA -1.63 0.09 0.39 -0.75 4.35 2.44 2b3oA1 LEU 190 HB2 -0.35 0.03 -0.02 -0.04 1.64 1.26 2b3oA1 LEU 190 HB3 -0.25 0.08 0.05 -0.04 1.64 1.49 2b3oA1 LEU 190 HG -0.05 -0.01 -0.10 -0.04 1.64 1.44 2b3oA1 LEU 190 HD13 0.14 -0.00 -0.19 -0.04 0.93 0.84 2b3oA1 LEU 190 HD23 -0.11 0.01 -0.43 -0.04 0.89 0.32 2b3oA1 VAL 191 H -0.24 0.41 -0.18 -0.55 8.24 7.68 2b3oA1 VAL 191 HA -0.32 0.03 0.28 -0.75 4.13 3.36 2b3oA1 VAL 191 HB -0.32 0.00 0.09 -0.04 2.12 1.85 2b3oA1 VAL 191 HG13 -1.22 -0.00 -0.15 -0.04 0.97 -0.44 2b3oA1 VAL 191 HG23 -1.13 0.07 -0.01 -0.04 0.95 -0.15 2b3oA1 GLU 192 H -0.11 0.44 -0.40 -0.55 8.60 7.99 2b3oA1 GLU 192 HA -0.07 0.10 0.46 -0.75 4.29 4.02 2b3oA1 GLU 192 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 2b3oA1 GLU 192 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.93 2b3oA1 GLU 192 HG2 0.08 0.26 0.04 -0.04 2.34 2.68 2b3oA1 GLU 192 HG3 0.05 -0.07 -0.05 -0.04 2.34 2.24 2b3oA1 HIS 193 H -0.17 0.40 -0.19 -0.55 8.41 7.91 2b3oA1 HIS 193 HA -0.18 0.02 0.37 -0.75 4.63 4.08 2b3oA1 HIS 193 HB2 -0.25 0.05 0.17 -0.04 3.26 3.19 2b3oA1 HIS 193 HB3 -0.98 0.10 0.25 -0.04 3.20 2.52 2b3oA1 HIS 193 HD2 0.14 -0.01 0.01 -0.04 6.97 7.06 2b3oA1 HIS 193 HE1 -0.21 0.03 -0.05 -0.04 7.75 7.48 2b3oA1 PHE 194 H -0.28 0.49 -0.06 -0.55 8.34 7.94 2b3oA1 PHE 194 HA -0.04 0.07 0.39 -0.75 4.62 4.28 2b3oA1 PHE 194 HB2 -0.27 0.04 -0.07 -0.04 3.15 2.81 2b3oA1 PHE 194 HB3 -0.21 -0.02 -0.16 -0.04 3.06 2.63 2b3oA1 PHE 194 HD2 -0.17 0.19 -0.08 -0.04 7.28 7.18 2b3oA1 PHE 194 HE2 -0.21 -0.05 -0.04 -0.04 7.38 7.03 2b3oA1 PHE 194 HZ 0.06 -0.09 -0.03 -0.04 7.32 7.22 2b3oA1 LYS 195 H -0.16 0.32 -0.56 -0.55 8.42 7.46 2b3oA1 LYS 195 HA -0.28 -0.05 0.37 -0.75 4.32 3.60 2b3oA1 LYS 195 HB2 -0.26 0.26 0.23 -0.04 1.87 2.06 2b3oA1 LYS 195 HB3 -0.12 0.06 0.07 -0.04 1.79 1.76 2b3oA1 LYS 195 HG2 -0.09 0.04 0.14 -0.04 1.46 1.51 2b3oA1 LYS 195 HG3 -0.35 0.04 0.11 -0.04 1.46 1.21 2b3oA1 LYS 195 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2b3oA1 LYS 195 HD3 0.12 0.02 -0.02 -0.04 1.68 1.76 2b3oA1 LYS 195 HE2 0.14 -0.06 -0.09 -0.04 2.99 2.94 2b3oA1 LYS 195 HE3 -0.05 0.05 -0.12 -0.04 2.99 2.84 2b3oA1 LYS 196 H -0.14 0.27 -0.49 -0.55 8.42 7.51 2b3oA1 LYS 196 HA -0.05 0.18 0.89 -0.75 4.32 4.58 2b3oA1 LYS 196 HB2 -0.07 -0.06 0.02 -0.04 1.87 1.72 2b3oA1 LYS 196 HB3 -0.08 -0.03 -0.02 -0.04 1.79 1.63 2b3oA1 LYS 196 HG2 -0.21 0.43 0.27 -0.04 1.46 1.91 2b3oA1 LYS 196 HG3 -0.18 -0.03 -0.03 -0.04 1.46 1.17 2b3oA1 LYS 196 HD2 -0.17 -0.08 0.02 -0.04 1.69 1.42 2b3oA1 LYS 196 HD3 -0.09 -0.05 -0.02 -0.04 1.68 1.48 2b3oA1 LYS 196 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2b3oA1 LYS 196 HE3 -0.10 0.08 -0.09 -0.04 2.99 2.84 2b3oA1 THR 197 H -0.18 0.36 0.20 -0.55 8.28 8.11 2b3oA1 THR 197 HA -0.03 -0.01 0.47 -0.75 4.39 4.07 2b3oA1 THR 197 HB -0.13 -0.07 0.12 -0.04 4.32 4.20 2b3oA1 THR 197 HG23 0.15 0.09 -0.09 -0.04 1.22 1.33 2b3oA1 GLY 198 H -0.05 0.50 0.03 -0.55 8.43 8.37 2b3oA1 GLY 198 HA2 -0.34 -0.05 0.37 -0.51 4.01 3.48 2b3oA1 GLY 198 HA3 -0.39 0.13 0.67 -0.51 4.01 3.91 2b3oA1 ILE 199 H -0.96 0.74 0.22 -0.55 8.25 7.71 2b3oA1 ILE 199 HA -0.16 0.12 0.72 -0.75 4.18 4.11 2b3oA1 ILE 199 HB -0.13 0.03 -0.23 -0.04 1.89 1.51 2b3oA1 ILE 199 HG12 -0.28 0.12 -0.36 -0.04 1.49 0.93 2b3oA1 ILE 199 HG13 -0.21 -0.03 0.03 -0.04 1.21 0.95 2b3oA1 ILE 199 HG23 -0.38 -0.03 -0.20 -0.04 0.93 0.28 2b3oA1 ILE 199 HD13 -0.95 -0.03 -0.12 -0.04 0.88 -0.26 2b3oA1 GLU 200 H -0.03 0.12 0.10 -0.55 8.60 8.24 2b3oA1 GLU 200 HA -0.04 0.18 0.80 -0.75 4.29 4.47 2b3oA1 GLU 200 HB2 0.27 -0.05 0.04 -0.04 2.09 2.31 2b3oA1 GLU 200 HB3 0.08 -0.10 0.11 -0.04 1.99 2.04 2b3oA1 GLU 200 HG2 0.04 0.28 -0.29 -0.04 2.34 2.33 2b3oA1 GLU 200 HG3 0.11 0.22 -0.09 -0.04 2.34 2.53 2b3oA1 GLU 201 H -0.03 0.63 0.16 -0.55 8.60 8.81 2b3oA1 GLU 201 HA -0.06 0.13 0.59 -0.75 4.29 4.20 2b3oA1 GLU 201 HB2 -0.02 -0.09 0.12 -0.04 2.09 2.06 2b3oA1 GLU 201 HB3 -0.05 0.02 -0.03 -0.04 1.99 1.89 2b3oA1 GLU 201 HG2 0.01 0.32 -0.07 -0.04 2.34 2.56 2b3oA1 GLU 201 HG3 0.01 -0.29 -0.27 -0.04 2.34 1.75 2b3oA1 ALA 202 H -0.01 0.10 0.15 -0.55 8.40 8.09 2b3oA1 ALA 202 HA 0.00 0.07 0.38 -0.75 4.34 4.04 2b3oA1 ALA 202 HB3 0.01 -0.02 0.12 -0.04 1.41 1.47 2b3oA1 SER 203 H 0.01 -0.09 -0.33 -0.55 8.46 7.51 2b3oA1 SER 203 HA 0.02 0.11 0.49 -0.75 4.49 4.36 2b3oA1 SER 203 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 2b3oA1 SER 203 HB3 0.02 0.04 0.09 -0.04 3.93 4.03 2b3oA1 GLY 204 H 0.03 0.01 0.15 -0.55 8.43 8.06 2b3oA1 GLY 204 HA2 0.03 0.29 0.77 -0.51 4.01 4.59 2b3oA1 GLY 204 HA3 0.03 -0.02 0.30 -0.51 4.01 3.81 2b3oA1 ALA 205 H 0.04 -0.13 0.01 -0.55 8.40 7.78 2b3oA1 ALA 205 HA 0.09 0.03 0.31 -0.75 4.34 4.01 2b3oA1 ALA 205 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 2b3oA1 PHE 206 H 0.15 0.15 0.12 -0.55 8.34 8.21 2b3oA1 PHE 206 HA -0.16 0.20 0.99 -0.75 4.62 4.90 2b3oA1 PHE 206 HB2 -0.11 0.04 -0.00 -0.04 3.15 3.04 2b3oA1 PHE 206 HB3 -0.19 -0.03 0.15 -0.04 3.06 2.95 2b3oA1 PHE 206 HD2 -0.43 -0.03 -0.16 -0.04 7.28 6.62 2b3oA1 PHE 206 HE2 -0.21 -0.00 -0.13 -0.04 7.38 7.00 2b3oA1 PHE 206 HZ -0.11 0.34 -0.07 -0.04 7.32 7.44 2b3oA1 VAL 207 H -0.56 0.59 0.23 -0.55 8.24 7.95 2b3oA1 VAL 207 HA -0.78 0.18 0.89 -0.75 4.13 3.68 2b3oA1 VAL 207 HB -0.03 0.02 -0.05 -0.04 2.12 2.01 2b3oA1 VAL 207 HG13 0.25 -0.03 -0.16 -0.04 0.97 0.99 2b3oA1 VAL 207 HG23 -0.25 0.01 -0.09 -0.04 0.95 0.58 2b3oA1 TYR 208 H -1.21 0.20 0.15 -0.55 8.29 6.88 2b3oA1 TYR 208 HA -0.49 0.16 0.94 -0.75 4.56 4.42 2b3oA1 TYR 208 HB2 -1.06 -0.01 0.02 -0.04 3.06 1.97 2b3oA1 TYR 208 HB3 -0.43 0.12 -0.06 -0.04 2.98 2.57 2b3oA1 TYR 208 HD2 -1.46 0.02 -0.05 -0.04 7.15 5.62 2b3oA1 TYR 208 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.74 2b3oA1 LEU 209 H -0.20 0.27 -0.03 -0.55 8.37 7.86 2b3oA1 LEU 209 HA 0.01 0.09 0.58 -0.75 4.35 4.27 2b3oA1 LEU 209 HB2 -0.61 0.07 0.14 -0.04 1.64 1.20 2b3oA1 LEU 209 HB3 -1.84 -0.04 -0.03 -0.04 1.64 -0.31 2b3oA1 LEU 209 HG -0.33 0.03 -0.24 -0.04 1.64 1.05 2b3oA1 LEU 209 HD13 -0.61 -0.01 -0.16 -0.04 0.93 0.11 2b3oA1 LEU 209 HD23 -0.20 -0.01 -0.30 -0.04 0.89 0.33 2b3oA1 ARG 210 H 0.28 0.54 0.13 -0.55 8.46 8.86 2b3oA1 ARG 210 HA 0.10 0.15 0.72 -0.75 4.34 4.56 2b3oA1 ARG 210 HB2 0.29 0.18 0.13 -0.04 1.90 2.45 2b3oA1 ARG 210 HB3 0.15 -0.05 0.05 -0.04 1.80 1.90 2b3oA1 ARG 210 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.56 2b3oA1 ARG 210 HG3 0.02 -0.09 -0.14 -0.04 1.67 1.42 2b3oA1 ARG 210 HD2 0.51 0.10 0.00 -0.04 3.22 3.79 2b3oA1 ARG 210 HD3 0.14 -0.02 -0.01 -0.04 3.22 3.30 2b3oA1 GLN 211 H 0.43 0.35 0.24 -0.55 8.47 8.94 2b3oA1 GLN 211 HA 0.29 0.14 0.58 -0.75 4.36 4.61 2b3oA1 GLN 211 HB2 0.11 0.04 0.05 -0.04 2.15 2.31 2b3oA1 GLN 211 HB3 0.15 0.07 -0.14 -0.04 2.02 2.05 2b3oA1 GLN 211 HG2 0.17 0.03 -0.15 -0.04 2.40 2.41 2b3oA1 GLN 211 HG3 0.13 -0.07 -0.03 -0.04 2.39 2.38 2b3oA1 GLN 211 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.92 2b3oA1 GLN 211 HE22 0.09 0.00 -0.06 -0.04 7.69 7.68 2b3oA1 PRO 212 HA -0.85 0.13 0.50 -0.51 4.44 3.71 2b3oA1 PRO 212 HB2 0.04 0.22 -0.31 -0.04 2.28 2.18 2b3oA1 PRO 212 HB3 -0.27 -0.12 -0.07 -0.04 2.02 1.53 2b3oA1 PRO 212 HG2 0.07 0.08 -0.04 -0.04 2.03 2.10 2b3oA1 PRO 212 HG3 0.17 -0.05 -0.06 -0.04 2.03 2.05 2b3oA1 PRO 212 HD2 0.13 0.15 0.19 -0.04 3.68 4.11 2b3oA1 PRO 212 HD3 0.24 0.12 0.03 -0.04 3.65 3.99 2b3oA1 TYR 213 H -0.04 0.29 0.28 -0.55 8.29 8.28 2b3oA1 TYR 213 HA 0.01 0.09 0.61 -0.75 4.56 4.51 2b3oA1 TYR 213 HB2 -0.11 0.08 0.02 -0.04 3.06 3.01 2b3oA1 TYR 213 HB3 -0.28 -0.07 0.13 -0.04 2.98 2.72 2b3oA1 TYR 213 HD2 -0.13 0.00 -0.09 -0.04 7.15 6.90 2b3oA1 TYR 213 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.73 2b3oA1 TYR 214 H -0.21 0.24 0.18 -0.55 8.29 7.95 2b3oA1 TYR 214 HA -0.24 0.12 0.86 -0.75 4.56 4.55 2b3oA1 TYR 214 HB2 -0.08 0.06 -0.16 -0.04 3.06 2.84 2b3oA1 TYR 214 HB3 -0.12 -0.02 0.07 -0.04 2.98 2.87 2b3oA1 TYR 214 HD2 -0.08 0.05 -0.16 -0.04 7.15 6.92 2b3oA1 TYR 214 HE2 -0.06 -0.01 0.04 -0.04 6.85 6.78 2b3oA1 ALA 215 H -0.43 0.13 0.09 -0.55 8.40 7.65 2b3oA1 ALA 215 HA -0.09 0.23 0.85 -0.75 4.34 4.58 2b3oA1 ALA 215 HB3 -0.06 -0.03 -0.02 -0.04 1.41 1.26 2b3oA1 THR 216 H 0.04 -0.02 0.12 -0.55 8.28 7.87 2b3oA1 THR 216 HA 0.08 0.17 0.70 -0.75 4.39 4.59 2b3oA1 THR 216 HB 0.04 0.01 -0.04 -0.04 4.32 4.29 2b3oA1 THR 216 HG23 0.06 0.01 0.04 -0.04 1.22 1.29 2b3oA1 ARG 217 H 0.05 0.07 0.12 -0.55 8.46 8.14 2b3oA1 ARG 217 HA 0.03 0.15 0.31 -0.75 4.34 4.07 2b3oA1 ARG 217 HB2 0.04 0.00 0.20 -0.04 1.90 2.10 2b3oA1 ARG 217 HB3 0.04 0.09 0.10 -0.04 1.80 1.98 2b3oA1 ARG 217 HG2 0.05 0.09 0.09 -0.04 1.67 1.86 2b3oA1 ARG 217 HG3 0.06 -0.24 0.16 -0.04 1.67 1.61 2b3oA1 ARG 217 HD2 0.05 0.04 0.05 -0.04 3.22 3.32 2b3oA1 ARG 217 HD3 0.07 0.06 0.03 -0.04 3.22 3.34 2b3oA1 VAL 218 H 0.03 0.78 0.47 -0.55 8.24 8.97 2b3oA1 VAL 218 HA 0.04 0.05 0.61 -0.75 4.13 4.07 2b3oA1 VAL 218 HB 0.02 -0.16 0.03 -0.04 2.12 1.97 2b3oA1 VAL 218 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2b3oA1 VAL 218 HG23 0.02 0.07 -0.01 -0.04 0.95 0.99 2b3oA1 ASN 219 H 0.03 0.09 0.01 -0.55 8.53 8.11 2b3oA1 ASN 219 HA 0.02 0.17 0.77 -0.75 4.76 4.97 2b3oA1 ASN 219 HB2 0.02 0.15 -0.05 -0.04 2.88 2.96 2b3oA1 ASN 219 HB3 0.02 0.32 -0.26 -0.04 2.79 2.83 2b3oA1 ASN 219 HD21 0.02 0.01 0.01 -0.04 7.03 7.04 2b3oA1 ASN 219 HD22 0.02 0.13 0.00 -0.04 7.74 7.85 2b3oA1 ALA 220 H 0.03 0.21 0.07 -0.55 8.40 8.17 2b3oA1 ALA 220 HA 0.03 0.16 0.65 -0.75 4.34 4.43 2b3oA1 ALA 220 HB3 0.03 0.04 0.17 -0.04 1.41 1.61 2b3oA1 ALA 221 H 0.04 0.75 -0.18 -0.55 8.40 8.46 2b3oA1 ALA 221 HA 0.09 0.03 0.35 -0.75 4.34 4.06 2b3oA1 ALA 221 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 2b3oA1 ASP 222 H 0.05 0.11 -0.38 -0.55 8.40 7.64 2b3oA1 ASP 222 HA 0.07 -0.01 0.30 -0.75 4.63 4.23 2b3oA1 ASP 222 HB2 0.04 -0.05 0.01 -0.04 2.71 2.66 2b3oA1 ASP 222 HB3 0.04 0.09 -0.12 -0.04 2.70 2.66 2b3oA1 ILE 223 H 0.07 0.18 -0.64 -0.55 8.25 7.31 2b3oA1 ILE 223 HA 0.05 0.24 0.61 -0.75 4.18 4.33 2b3oA1 ILE 223 HB 0.05 -0.04 -0.05 -0.04 1.89 1.82 2b3oA1 ILE 223 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.39 2b3oA1 ILE 223 HG13 0.05 0.20 0.04 -0.04 1.21 1.45 2b3oA1 ILE 223 HG23 0.03 -0.01 0.02 -0.04 0.93 0.93 2b3oA1 ILE 223 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 2b3oA1 GLU 224 H 0.12 0.84 0.17 -0.55 8.60 9.18 2b3oA1 GLU 224 HA 0.07 -0.00 0.38 -0.75 4.29 3.99 2b3oA1 GLU 224 HB2 0.13 -0.04 0.14 -0.04 2.09 2.29 2b3oA1 GLU 224 HB3 0.25 0.03 0.07 -0.04 1.99 2.30 2b3oA1 GLU 224 HG2 -0.06 -0.06 -0.03 -0.04 2.34 2.15 2b3oA1 GLU 224 HG3 -0.20 -0.01 0.14 -0.04 2.34 2.23 2b3oA1 ASN 225 H 0.14 0.17 -0.53 -0.55 8.53 7.76 2b3oA1 ASN 225 HA 0.18 -0.09 0.43 -0.75 4.76 4.53 2b3oA1 ASN 225 HB2 0.09 0.30 0.17 -0.04 2.88 3.39 2b3oA1 ASN 225 HB3 0.09 -0.06 0.01 -0.04 2.79 2.80 2b3oA1 ASN 225 HD21 0.17 -0.01 -0.40 -0.04 7.03 6.75 2b3oA1 ASN 225 HD22 0.14 -0.02 -0.10 -0.04 7.74 7.72 2b3oA1 ARG 226 H 0.11 0.08 0.25 -0.55 8.46 8.35 2b3oA1 ARG 226 HA 0.05 0.18 0.18 -0.75 4.34 4.00 2b3oA1 ARG 226 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2b3oA1 ARG 226 HB3 0.07 0.05 0.16 -0.04 1.80 2.04 2b3oA1 ARG 226 HG2 0.09 -0.03 0.13 -0.04 1.67 1.82 2b3oA1 ARG 226 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 2b3oA1 ARG 226 HD2 0.04 0.01 0.06 -0.04 3.22 3.29 2b3oA1 ARG 226 HD3 0.06 -0.00 0.09 -0.04 3.22 3.33 2b3oA1 PHE 244 HA -0.04 0.03 0.19 -0.75 4.62 4.04 2b3oA1 PHE 244 HB2 0.05 -0.03 0.07 -0.04 3.15 3.20 2b3oA1 PHE 244 HB3 0.11 -0.02 -0.10 -0.04 3.06 3.01 2b3oA1 PHE 244 HD2 0.00 -0.03 -0.01 -0.04 7.28 7.20 2b3oA1 PHE 244 HE2 -1.07 0.04 -0.19 -0.04 7.38 6.12 2b3oA1 PHE 244 HZ -0.24 0.04 -0.14 -0.04 7.32 6.94 2b3oA1 TRP 245 H 0.39 0.25 0.12 -0.55 7.97 8.18 2b3oA1 TRP 245 HA 0.13 -0.01 0.42 -0.75 4.62 4.42 2b3oA1 TRP 245 HB2 0.08 0.03 0.18 -0.04 3.23 3.48 2b3oA1 TRP 245 HB3 0.07 0.01 0.16 -0.04 3.23 3.43 2b3oA1 TRP 245 HD1 0.08 0.05 -0.04 -0.04 7.22 7.27 2b3oA1 TRP 245 HE1 0.08 0.09 -0.01 -0.04 10.20 10.32 2b3oA1 TRP 245 HE3 0.13 -0.00 0.11 -0.04 7.59 7.78 2b3oA1 TRP 245 HZ2 -0.01 0.02 0.09 -0.04 7.44 7.50 2b3oA1 TRP 245 HZ3 0.19 -0.10 0.11 -0.04 7.13 7.28 2b3oA1 TRP 245 HH2 -0.17 0.06 0.09 -0.04 7.19 7.13 2b3oA1 GLU 246 H 0.19 0.17 -0.13 -0.55 8.60 8.28 2b3oA1 GLU 246 HA -0.12 0.05 0.39 -0.75 4.29 3.85 2b3oA1 GLU 246 HB2 0.06 0.05 -0.01 -0.04 2.09 2.16 2b3oA1 GLU 246 HB3 0.12 0.03 -0.00 -0.04 1.99 2.10 2b3oA1 GLU 246 HG2 0.18 -0.01 0.06 -0.04 2.34 2.53 2b3oA1 GLU 246 HG3 0.19 0.04 -0.00 -0.04 2.34 2.53 2b3oA1 GLU 247 H -0.02 0.09 -0.25 -0.55 8.60 7.88 2b3oA1 GLU 247 HA -0.04 0.10 0.29 -0.75 4.29 3.88 2b3oA1 GLU 247 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 2b3oA1 GLU 247 HB3 0.07 0.00 -0.03 -0.04 1.99 1.99 2b3oA1 GLU 247 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 2b3oA1 GLU 247 HG3 -0.15 -0.03 0.04 -0.04 2.34 2.16 2b3oA1 PHE 248 H -0.06 0.50 -0.51 -0.55 8.34 7.71 2b3oA1 PHE 248 HA -0.62 0.09 0.48 -0.75 4.62 3.82 2b3oA1 PHE 248 HB2 -0.34 0.03 0.07 -0.04 3.15 2.87 2b3oA1 PHE 248 HB3 -0.31 0.07 0.24 -0.04 3.06 3.02 2b3oA1 PHE 248 HD2 -0.24 0.01 -0.00 -0.04 7.28 7.00 2b3oA1 PHE 248 HE2 0.15 0.03 -0.11 -0.04 7.38 7.42 2b3oA1 PHE 248 HZ 0.09 0.44 -0.29 -0.04 7.32 7.52 2b3oA1 GLU 249 H -0.33 0.50 0.15 -0.55 8.60 8.38 2b3oA1 GLU 249 HA -0.61 -0.02 0.39 -0.75 4.29 3.28 2b3oA1 GLU 249 HB2 -0.26 0.06 0.04 -0.04 2.09 1.89 2b3oA1 GLU 249 HB3 -0.23 -0.03 0.09 -0.04 1.99 1.78 2b3oA1 GLU 249 HG2 -0.73 -0.09 0.11 -0.04 2.34 1.58 2b3oA1 GLU 249 HG3 -0.82 0.52 0.25 -0.04 2.34 2.25 2b3oA1 SER 250 H -0.20 0.35 -0.85 -0.55 8.46 7.21 2b3oA1 SER 250 HA -0.15 -0.06 0.31 -0.75 4.49 3.83 2b3oA1 SER 250 HB2 -0.06 -0.07 -0.03 -0.04 3.95 3.75 2b3oA1 SER 250 HB3 -0.09 0.17 -0.02 -0.04 3.93 3.94 2b3oA1 LEU 251 H -0.26 0.72 -0.20 -0.55 8.37 8.08 2b3oA1 LEU 251 HA -0.11 0.13 0.50 -0.75 4.35 4.11 2b3oA1 LEU 251 HB2 -0.12 0.11 0.19 -0.04 1.64 1.78 2b3oA1 LEU 251 HB3 -0.16 -0.04 -0.10 -0.04 1.64 1.30 2b3oA1 LEU 251 HG 0.04 -0.05 -0.02 -0.04 1.64 1.58 2b3oA1 LEU 251 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 2b3oA1 LEU 251 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2b3oA1 GLN 252 H -0.44 0.14 -0.26 -0.55 8.47 7.37 2b3oA1 GLN 252 HA -0.39 -0.02 0.31 -0.75 4.36 3.50 2b3oA1 GLN 252 HB2 -0.68 -0.09 0.13 -0.04 2.15 1.47 2b3oA1 GLN 252 HB3 -0.65 0.16 0.15 -0.04 2.02 1.65 2b3oA1 GLN 252 HG2 -0.54 -0.05 0.03 -0.04 2.40 1.79 2b3oA1 GLN 252 HG3 -0.98 -0.05 -0.01 -0.04 2.39 1.31 2b3oA1 GLN 252 HE21 -0.61 0.03 -0.09 -0.04 6.97 6.25 2b3oA1 GLN 252 HE22 -0.46 -0.10 -0.05 -0.04 7.69 7.04 2b3oA1 LYS 253 H -0.33 0.33 -0.23 -0.55 8.42 7.64 2b3oA1 LYS 253 HA -0.31 -0.05 0.40 -0.75 4.32 3.60 2b3oA1 LYS 253 HB2 -0.20 -0.00 0.06 -0.04 1.87 1.68 2b3oA1 LYS 253 HB3 -0.23 -0.02 0.08 -0.04 1.79 1.57 2b3oA1 LYS 253 HG2 -0.21 0.04 0.00 -0.04 1.46 1.24 2b3oA1 LYS 253 HG3 -0.18 0.19 0.06 -0.04 1.46 1.49 2b3oA1 LYS 253 HD2 -0.16 -0.08 0.01 -0.04 1.69 1.42 2b3oA1 LYS 253 HD3 -0.16 -0.05 -0.07 -0.04 1.68 1.35 2b3oA1 LYS 253 HE2 -0.15 0.08 0.04 -0.04 2.99 2.91 2b3oA1 LYS 253 HE3 -0.16 -0.01 0.02 -0.04 2.99 2.80 2b3oA1 GLN 254 H -0.19 -0.06 0.52 -0.55 8.47 8.19 2b3oA1 GLN 254 HA -0.10 0.00 0.43 -0.75 4.36 3.93 2b3oA1 GLN 254 HB2 -0.12 0.57 -0.43 -0.04 2.15 2.13 2b3oA1 GLN 254 HB3 -0.07 -0.10 -0.05 -0.04 2.02 1.77 2b3oA1 GLN 254 HG2 -0.10 0.34 0.31 -0.04 2.40 2.91 2b3oA1 GLN 254 HG3 -0.08 -0.04 0.01 -0.04 2.39 2.25 2b3oA1 GLN 254 HE21 -0.04 -0.04 0.03 -0.04 6.97 6.88 2b3oA1 GLN 254 HE22 -0.05 0.04 0.04 -0.04 7.69 7.67 2b3oA1 GLU 255 H -0.14 0.35 0.36 -0.55 8.60 8.62 2b3oA1 GLU 255 HA -0.02 0.15 0.38 -0.75 4.29 4.04 2b3oA1 GLU 255 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.96 2b3oA1 GLU 255 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 2b3oA1 GLU 255 HG2 -0.08 0.07 0.10 -0.04 2.34 2.39 2b3oA1 GLU 255 HG3 -0.17 0.50 0.33 -0.04 2.34 2.95 2b3oA1 VAL 256 H -0.08 -0.02 -0.69 -0.55 8.24 6.90 2b3oA1 VAL 256 HA -0.01 0.08 0.38 -0.75 4.13 3.82 2b3oA1 VAL 256 HB -0.05 0.07 -0.11 -0.04 2.12 1.99 2b3oA1 VAL 256 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.93 2b3oA1 VAL 256 HG23 -0.10 -0.01 -0.05 -0.04 0.95 0.74 2b3oA1 LYS 257 H -0.06 0.00 -0.11 -0.55 8.42 7.70 2b3oA1 LYS 257 HA -0.07 0.04 0.36 -0.75 4.32 3.90 2b3oA1 LYS 257 HB2 -0.04 0.13 0.07 -0.04 1.87 1.99 2b3oA1 LYS 257 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.74 2b3oA1 LYS 257 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 2b3oA1 LYS 257 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.40 2b3oA1 LYS 257 HD2 -0.06 0.00 0.12 -0.04 1.69 1.71 2b3oA1 LYS 257 HD3 -0.06 0.04 0.06 -0.04 1.68 1.68 2b3oA1 LYS 257 HE2 -0.06 -0.06 -0.06 -0.04 2.99 2.77 2b3oA1 LYS 257 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.91 2b3oA1 ASN 258 H -0.07 0.13 -0.52 -0.55 8.53 7.53 2b3oA1 ASN 258 HA -0.51 0.18 0.79 -0.75 4.76 4.47 2b3oA1 ASN 258 HB2 0.09 -0.06 0.13 -0.04 2.88 3.00 2b3oA1 ASN 258 HB3 0.14 0.13 0.07 -0.04 2.79 3.09 2b3oA1 ASN 258 HD21 0.03 0.02 -0.16 -0.04 7.03 6.88 2b3oA1 ASN 258 HD22 0.07 0.09 -0.41 -0.04 7.74 7.45 2b3oA1 LEU 259 H -0.43 0.33 -0.46 -0.55 8.37 7.26 2b3oA1 LEU 259 HA 0.04 0.10 0.76 -0.75 4.35 4.50 2b3oA1 LEU 259 HB2 -0.05 0.17 0.01 -0.04 1.64 1.72 2b3oA1 LEU 259 HB3 -0.07 -0.00 0.17 -0.04 1.64 1.69 2b3oA1 LEU 259 HG 0.04 -0.02 0.03 -0.04 1.64 1.64 2b3oA1 LEU 259 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.90 2b3oA1 LEU 259 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2b3oA1 HIS 260 H -0.59 0.19 -0.34 -0.55 8.41 7.12 2b3oA1 HIS 260 HA -0.05 0.08 0.46 -0.75 4.63 4.36 2b3oA1 HIS 260 HB2 -0.58 -0.01 0.01 -0.04 3.26 2.64 2b3oA1 HIS 260 HB3 -0.12 -0.08 0.14 -0.04 3.20 3.10 2b3oA1 HIS 260 HD2 -1.75 0.07 -0.04 -0.04 6.97 5.20 2b3oA1 HIS 260 HE1 -0.21 0.04 0.08 -0.04 7.75 7.61 2b3oA1 GLN 261 H 0.16 0.10 0.19 -0.55 8.47 8.38 2b3oA1 GLN 261 HA 0.14 0.11 0.44 -0.75 4.36 4.30 2b3oA1 GLN 261 HB2 0.14 -0.04 0.17 -0.04 2.15 2.37 2b3oA1 GLN 261 HB3 0.11 -0.09 0.12 -0.04 2.02 2.11 2b3oA1 GLN 261 HG2 0.08 0.01 0.16 -0.04 2.40 2.61 2b3oA1 GLN 261 HG3 0.07 0.03 0.08 -0.04 2.39 2.54 2b3oA1 GLN 261 HE21 0.04 0.05 0.00 -0.04 6.97 7.02 2b3oA1 GLN 261 HE22 0.05 0.02 0.03 -0.04 7.69 7.75 2b3oA1 ARG 262 H 0.14 0.20 0.09 -0.55 8.46 8.33 2b3oA1 ARG 262 HA 0.17 0.22 0.73 -0.75 4.34 4.70 2b3oA1 ARG 262 HB2 0.11 0.00 0.00 -0.04 1.90 1.98 2b3oA1 ARG 262 HB3 0.09 0.01 -0.03 -0.04 1.80 1.83 2b3oA1 ARG 262 HG2 0.04 0.05 -0.55 -0.04 1.67 1.16 2b3oA1 ARG 262 HG3 0.39 0.04 -0.66 -0.04 1.67 1.40 2b3oA1 ARG 262 HD2 0.17 -0.04 -0.10 -0.04 3.22 3.21 2b3oA1 ARG 262 HD3 0.21 0.07 -0.09 -0.04 3.22 3.37 2b3oA1 LEU 263 H 0.10 0.10 -0.03 -0.55 8.37 8.00 2b3oA1 LEU 263 HA 0.05 0.16 0.42 -0.75 4.35 4.22 2b3oA1 LEU 263 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2b3oA1 LEU 263 HB3 0.04 0.07 0.03 -0.04 1.64 1.74 2b3oA1 LEU 263 HG 0.08 -0.16 0.10 -0.04 1.64 1.62 2b3oA1 LEU 263 HD13 0.05 0.03 0.02 -0.04 0.93 0.98 2b3oA1 LEU 263 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 2b3oA1 GLU 264 H 0.09 0.08 -0.13 -0.55 8.60 8.10 2b3oA1 GLU 264 HA 0.04 0.05 0.33 -0.75 4.29 3.96 2b3oA1 GLU 264 HB2 0.14 0.02 0.03 -0.04 2.09 2.24 2b3oA1 GLU 264 HB3 0.22 0.06 -0.08 -0.04 1.99 2.15 2b3oA1 GLU 264 HG2 0.08 -0.06 0.04 -0.04 2.34 2.35 2b3oA1 GLU 264 HG3 0.10 0.12 0.02 -0.04 2.34 2.55 2b3oA1 GLY 265 H 0.12 0.21 -0.42 -0.55 8.43 7.79 2b3oA1 GLY 265 HA2 -0.48 0.05 0.48 -0.51 4.01 3.55 2b3oA1 GLY 265 HA3 0.15 0.04 0.26 -0.51 4.01 3.95 2b3oA1 GLN 266 H -0.04 0.47 -0.66 -0.55 8.47 7.69 2b3oA1 GLN 266 HA -0.06 0.22 0.82 -0.75 4.36 4.59 2b3oA1 GLN 266 HB2 -0.00 0.16 0.15 -0.04 2.15 2.41 2b3oA1 GLN 266 HB3 -0.01 -0.08 0.16 -0.04 2.02 2.05 2b3oA1 GLN 266 HG2 0.01 0.04 -0.12 -0.04 2.40 2.29 2b3oA1 GLN 266 HG3 0.03 0.23 -0.08 -0.04 2.39 2.52 2b3oA1 GLN 266 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 2b3oA1 GLN 266 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 2b3oA1 ARG 267 H -0.16 0.22 -0.19 -0.55 8.46 7.79 2b3oA1 ARG 267 HA -0.05 0.17 0.60 -0.75 4.34 4.31 2b3oA1 ARG 267 HB2 -0.13 -0.17 0.13 -0.04 1.90 1.69 2b3oA1 ARG 267 HB3 -0.05 -0.00 0.08 -0.04 1.80 1.78 2b3oA1 ARG 267 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 2b3oA1 ARG 267 HG3 -0.08 0.24 0.13 -0.04 1.67 1.92 2b3oA1 ARG 267 HD2 -0.00 -0.00 0.07 -0.04 3.22 3.25 2b3oA1 ARG 267 HD3 -0.05 -0.07 0.07 -0.04 3.22 3.13 2b3oA1 PRO 268 HA -0.05 0.10 0.36 -0.51 4.44 4.34 2b3oA1 PRO 268 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 2b3oA1 PRO 268 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 2b3oA1 PRO 268 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.01 2b3oA1 PRO 268 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2b3oA1 PRO 268 HD2 -0.03 0.04 0.26 -0.04 3.68 3.90 2b3oA1 PRO 268 HD3 -0.03 0.23 0.23 -0.04 3.65 4.03 2b3oA1 GLU 269 H -0.06 0.02 -0.56 -0.55 8.60 7.45 2b3oA1 GLU 269 HA -0.03 0.10 0.49 -0.75 4.29 4.09 2b3oA1 GLU 269 HB2 -0.05 -0.11 0.05 -0.04 2.09 1.95 2b3oA1 GLU 269 HB3 -0.02 0.13 0.07 -0.04 1.99 2.12 2b3oA1 GLU 269 HG2 -0.01 0.33 0.06 -0.04 2.34 2.68 2b3oA1 GLU 269 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 2b3oA1 ASN 270 H -0.15 0.12 -0.08 -0.55 8.53 7.87 2b3oA1 ASN 270 HA -0.12 0.06 0.32 -0.75 4.76 4.26 2b3oA1 ASN 270 HB2 -0.51 0.14 -0.07 -0.04 2.88 2.40 2b3oA1 ASN 270 HB3 -1.01 -0.04 0.01 -0.04 2.79 1.71 2b3oA1 ASN 270 HD21 -0.19 -0.13 0.09 -0.04 7.03 6.76 2b3oA1 ASN 270 HD22 -0.55 0.28 0.22 -0.04 7.74 7.65 2b3oA1 LYS 271 H -0.09 0.19 -1.12 -0.55 8.42 6.84 2b3oA1 LYS 271 HA -0.08 0.07 0.22 -0.75 4.32 3.78 2b3oA1 LYS 271 HB2 -0.05 0.06 0.06 -0.04 1.87 1.90 2b3oA1 LYS 271 HB3 -0.04 0.04 0.06 -0.04 1.79 1.80 2b3oA1 LYS 271 HG2 -0.04 -0.04 -0.27 -0.04 1.46 1.06 2b3oA1 LYS 271 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.36 2b3oA1 LYS 271 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2b3oA1 LYS 271 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 2b3oA1 LYS 271 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2b3oA1 LYS 271 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2b3oA1 GLY 272 H -0.03 0.30 -0.24 -0.55 8.43 7.91 2b3oA1 GLY 272 HA2 -0.03 0.12 0.55 -0.51 4.01 4.15 2b3oA1 GLY 272 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.77 2b3oA1 LYS 273 H -0.02 0.80 -0.49 -0.55 8.42 8.16 2b3oA1 LYS 273 HA 0.05 0.02 0.69 -0.75 4.32 4.32 2b3oA1 LYS 273 HB2 0.14 0.21 0.03 -0.04 1.87 2.21 2b3oA1 LYS 273 HB3 0.26 -0.12 0.07 -0.04 1.79 1.96 2b3oA1 LYS 273 HG2 0.10 -0.01 -0.12 -0.04 1.46 1.38 2b3oA1 LYS 273 HG3 0.04 -0.04 -0.19 -0.04 1.46 1.23 2b3oA1 LYS 273 HD2 0.05 -0.08 -0.05 -0.04 1.69 1.57 2b3oA1 LYS 273 HD3 0.32 0.06 -0.12 -0.04 1.68 1.89 2b3oA1 LYS 273 HE2 0.08 0.01 -0.08 -0.04 2.99 2.95 2b3oA1 LYS 273 HE3 0.03 0.08 -0.16 -0.04 2.99 2.89 2b3oA1 ASN 274 H -0.01 0.36 -0.34 -0.55 8.53 7.99 2b3oA1 ASN 274 HA 0.03 0.10 1.01 -0.75 4.76 5.15 2b3oA1 ASN 274 HB2 -0.03 0.10 0.00 -0.04 2.88 2.91 2b3oA1 ASN 274 HB3 -0.01 0.05 -0.19 -0.04 2.79 2.59 2b3oA1 ASN 274 HD21 -0.14 0.08 -0.10 -0.04 7.03 6.83 2b3oA1 ASN 274 HD22 -0.07 -0.02 -0.13 -0.04 7.74 7.49 2b3oA1 ARG 275 H -0.08 0.15 0.08 -0.55 8.46 8.06 2b3oA1 ARG 275 HA -0.24 0.07 0.39 -0.75 4.34 3.80 2b3oA1 ARG 275 HB2 -0.16 -0.08 0.09 -0.04 1.90 1.70 2b3oA1 ARG 275 HB3 -0.20 0.00 0.15 -0.04 1.80 1.71 2b3oA1 ARG 275 HG2 -1.22 -0.01 -0.18 -0.04 1.67 0.22 2b3oA1 ARG 275 HG3 -0.39 -0.01 0.01 -0.04 1.67 1.25 2b3oA1 ARG 275 HD2 -0.03 0.19 0.07 -0.04 3.22 3.41 2b3oA1 ARG 275 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.05 2b3oA1 TYR 276 H -0.08 0.18 -0.15 -0.55 8.29 7.69 2b3oA1 TYR 276 HA -0.17 0.17 0.90 -0.75 4.56 4.70 2b3oA1 TYR 276 HB2 -0.17 0.03 0.10 -0.04 3.06 2.98 2b3oA1 TYR 276 HB3 -0.29 -0.05 -0.03 -0.04 2.98 2.57 2b3oA1 TYR 276 HD2 -0.23 -0.00 -0.00 -0.04 7.15 6.87 2b3oA1 TYR 276 HE2 -0.12 -0.03 -0.16 -0.04 6.85 6.50 2b3oA1 LYS 277 H -0.09 0.16 0.07 -0.55 8.42 8.01 2b3oA1 LYS 277 HA -0.06 0.16 0.30 -0.75 4.32 3.97 2b3oA1 LYS 277 HB2 -0.08 0.05 0.13 -0.04 1.87 1.93 2b3oA1 LYS 277 HB3 -0.14 -0.12 0.13 -0.04 1.79 1.62 2b3oA1 LYS 277 HG2 -0.06 0.03 -0.32 -0.04 1.46 1.07 2b3oA1 LYS 277 HG3 -0.03 0.06 0.00 -0.04 1.46 1.45 2b3oA1 LYS 277 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 2b3oA1 LYS 277 HD3 -0.08 -0.08 -0.02 -0.04 1.68 1.46 2b3oA1 LYS 277 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 2b3oA1 LYS 277 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 2b3oA1 ASN 278 H -0.23 0.00 -0.25 -0.55 8.53 7.51 2b3oA1 ASN 278 HA -0.07 0.29 0.78 -0.75 4.76 5.01 2b3oA1 ASN 278 HB2 -0.64 0.10 0.06 -0.04 2.88 2.35 2b3oA1 ASN 278 HB3 -0.23 -0.02 0.09 -0.04 2.79 2.60 2b3oA1 ASN 278 HD21 -0.71 -0.07 -0.03 -0.04 7.03 6.18 2b3oA1 ASN 278 HD22 -1.13 0.41 0.04 -0.04 7.74 7.02 2b3oA1 ILE 279 H -0.05 0.42 -0.25 -0.55 8.25 7.81 2b3oA1 ILE 279 HA -0.03 0.05 0.81 -0.75 4.18 4.25 2b3oA1 ILE 279 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 2b3oA1 ILE 279 HG12 -0.06 -0.08 -0.32 -0.04 1.49 0.99 2b3oA1 ILE 279 HG13 -0.17 -0.04 -0.32 -0.04 1.21 0.64 2b3oA1 ILE 279 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 2b3oA1 ILE 279 HD13 -0.27 -0.01 -0.20 -0.04 0.88 0.36 2b3oA1 LEU 280 H -0.03 0.19 0.07 -0.55 8.37 8.05 2b3oA1 LEU 280 HA 0.02 0.21 0.93 -0.75 4.35 4.76 2b3oA1 LEU 280 HB2 0.03 -0.02 -0.11 -0.04 1.64 1.50 2b3oA1 LEU 280 HB3 0.09 -0.00 0.04 -0.04 1.64 1.73 2b3oA1 LEU 280 HG 0.01 -0.23 -0.74 -0.04 1.64 0.63 2b3oA1 LEU 280 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 2b3oA1 LEU 280 HD23 0.03 0.13 -0.16 -0.04 0.89 0.85 2b3oA1 PRO 281 HA -0.19 0.03 0.57 -0.51 4.44 4.34 2b3oA1 PRO 281 HB2 -0.07 0.18 0.02 -0.04 2.28 2.37 2b3oA1 PRO 281 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.86 2b3oA1 PRO 281 HG2 0.07 -0.03 0.08 -0.04 2.03 2.11 2b3oA1 PRO 281 HG3 -0.15 0.09 0.19 -0.04 2.03 2.12 2b3oA1 PRO 281 HD2 0.15 0.10 0.22 -0.04 3.68 4.11 2b3oA1 PRO 281 HD3 0.01 0.10 0.18 -0.04 3.65 3.89 2b3oA1 PHE 282 H -0.19 0.13 0.17 -0.55 8.34 7.90 2b3oA1 PHE 282 HA 0.10 0.19 0.40 -0.75 4.62 4.56 2b3oA1 PHE 282 HB2 -0.24 0.08 0.10 -0.04 3.15 3.05 2b3oA1 PHE 282 HB3 0.03 -0.13 0.04 -0.04 3.06 2.96 2b3oA1 PHE 282 HD2 0.11 0.18 -0.46 -0.04 7.28 7.08 2b3oA1 PHE 282 HE2 0.15 0.07 -0.31 -0.04 7.38 7.25 2b3oA1 PHE 282 HZ 0.15 0.17 0.02 -0.04 7.32 7.62 2b3oA1 ASP 283 H 0.28 0.84 0.37 -0.55 8.40 9.35 2b3oA1 ASP 283 HA 0.11 0.12 0.48 -0.75 4.63 4.59 2b3oA1 ASP 283 HB2 0.16 0.01 0.12 -0.04 2.71 2.96 2b3oA1 ASP 283 HB3 0.12 0.05 0.07 -0.04 2.70 2.89 2b3oA1 HIS 284 H 0.22 0.06 -0.15 -0.55 8.41 8.00 2b3oA1 HIS 284 HA 0.05 0.18 0.64 -0.75 4.63 4.74 2b3oA1 HIS 284 HB2 -0.03 0.05 0.12 -0.04 3.26 3.36 2b3oA1 HIS 284 HB3 -0.03 -0.07 0.09 -0.04 3.20 3.15 2b3oA1 HIS 284 HD2 -0.07 0.01 -0.13 -0.04 6.97 6.74 2b3oA1 HIS 284 HE1 -1.04 0.04 0.05 -0.04 7.75 6.75 2b3oA1 SER 285 H -0.29 0.10 -0.19 -0.55 8.46 7.53 2b3oA1 SER 285 HA 0.08 0.26 0.97 -0.75 4.49 5.04 2b3oA1 SER 285 HB2 0.05 0.06 0.34 -0.04 3.95 4.35 2b3oA1 SER 285 HB3 -0.14 -0.01 0.04 -0.04 3.93 3.78 2b3oA1 ARG 286 H -0.01 0.09 -0.15 -0.55 8.46 7.84 2b3oA1 ARG 286 HA -0.11 0.16 0.70 -0.75 4.34 4.33 2b3oA1 ARG 286 HB2 -0.08 0.05 0.11 -0.04 1.90 1.93 2b3oA1 ARG 286 HB3 -0.01 0.11 0.07 -0.04 1.80 1.93 2b3oA1 ARG 286 HG2 0.06 0.02 0.12 -0.04 1.67 1.82 2b3oA1 ARG 286 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 2b3oA1 ARG 286 HD2 0.02 0.16 -0.12 -0.04 3.22 3.24 2b3oA1 ARG 286 HD3 0.09 -0.12 -0.04 -0.04 3.22 3.11 2b3oA1 VAL 287 H -0.27 0.53 0.30 -0.55 8.24 8.26 2b3oA1 VAL 287 HA -0.35 0.05 0.42 -0.75 4.13 3.49 2b3oA1 VAL 287 HB -0.26 -0.05 -0.02 -0.04 2.12 1.75 2b3oA1 VAL 287 HG13 -0.16 -0.01 -0.26 -0.04 0.97 0.50 2b3oA1 VAL 287 HG23 -0.76 0.01 -0.23 -0.04 0.95 -0.07 2b3oA1 ILE 288 H 0.07 0.17 0.12 -0.55 8.25 8.05 2b3oA1 ILE 288 HA 0.01 0.30 0.96 -0.75 4.18 4.69 2b3oA1 ILE 288 HB 0.07 -0.05 0.10 -0.04 1.89 1.97 2b3oA1 ILE 288 HG12 0.05 0.03 -0.17 -0.04 1.49 1.37 2b3oA1 ILE 288 HG13 0.09 0.14 -0.07 -0.04 1.21 1.33 2b3oA1 ILE 288 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 2b3oA1 ILE 288 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.87 2b3oA1 LEU 289 H 0.02 0.41 -0.00 -0.55 8.37 8.25 2b3oA1 LEU 289 HA 0.04 0.01 0.36 -0.75 4.35 4.01 2b3oA1 LEU 289 HB2 0.05 -0.12 0.08 -0.04 1.64 1.61 2b3oA1 LEU 289 HB3 0.07 0.10 -0.06 -0.04 1.64 1.70 2b3oA1 LEU 289 HG -0.01 0.00 -0.38 -0.04 1.64 1.21 2b3oA1 LEU 289 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.74 2b3oA1 LEU 289 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2b3oA1 GLN 290 H 0.07 0.11 0.15 -0.55 8.47 8.26 2b3oA1 GLN 290 HA 0.06 0.05 0.43 -0.75 4.36 4.14 2b3oA1 GLN 290 HB2 0.09 0.03 0.09 -0.04 2.15 2.31 2b3oA1 GLN 290 HB3 0.07 -0.08 0.10 -0.04 2.02 2.07 2b3oA1 GLN 290 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 2b3oA1 GLN 290 HG3 0.06 0.15 0.05 -0.04 2.39 2.61 2b3oA1 GLN 290 HE21 0.03 0.10 -0.00 -0.04 6.97 7.06 2b3oA1 GLN 290 HE22 0.06 0.02 0.00 -0.04 7.69 7.73 2b3oA1 GLY 291 H 0.06 0.08 0.13 -0.55 8.43 8.15 2b3oA1 GLY 291 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 2b3oA1 GLY 291 HA3 0.07 0.04 0.36 -0.51 4.01 3.98 2b3oA1 ARG 292 H 0.05 0.10 0.01 -0.55 8.46 8.07 2b3oA1 ARG 292 HA 0.05 0.22 0.90 -0.75 4.34 4.75 2b3oA1 ARG 292 HB2 0.05 -0.05 -0.18 -0.04 1.90 1.68 2b3oA1 ARG 292 HB3 0.05 -0.03 -0.20 -0.04 1.80 1.58 2b3oA1 ARG 292 HG2 0.07 0.16 -0.88 -0.04 1.67 0.97 2b3oA1 ARG 292 HG3 0.06 0.01 -0.12 -0.04 1.67 1.58 2b3oA1 ARG 292 HD2 0.06 0.07 0.05 -0.04 3.22 3.36 2b3oA1 ARG 292 HD3 0.06 0.01 0.07 -0.04 3.22 3.32 2b3oA1 ASP 293 H 0.04 0.22 0.06 -0.55 8.40 8.18 2b3oA1 ASP 293 HA 0.03 0.06 0.51 -0.75 4.63 4.47 2b3oA1 ASP 293 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 2b3oA1 ASP 293 HB3 0.03 0.06 0.16 -0.04 2.70 2.90 2b3oA1 SER 294 H 0.03 0.26 0.22 -0.55 8.46 8.42 2b3oA1 SER 294 HA 0.03 0.09 0.29 -0.75 4.49 4.14 2b3oA1 SER 294 HB2 0.02 -0.01 0.02 -0.04 3.95 3.93 2b3oA1 SER 294 HB3 0.02 0.01 0.08 -0.04 3.93 4.01 2b3oA1 ASN 295 H 0.02 -0.02 -0.57 -0.55 8.53 7.42 2b3oA1 ASN 295 HA 0.02 0.16 0.55 -0.75 4.76 4.73 2b3oA1 ASN 295 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.81 2b3oA1 ASN 295 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 2b3oA1 ASN 295 HD21 0.01 0.02 -0.03 -0.04 7.03 7.00 2b3oA1 ASN 295 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2b3oA1 ILE 296 H 0.02 0.48 -0.53 -0.55 8.25 7.68 2b3oA1 ILE 296 HA 0.01 0.21 0.90 -0.75 4.18 4.55 2b3oA1 ILE 296 HB 0.03 0.03 0.03 -0.04 1.89 1.93 2b3oA1 ILE 296 HG12 0.02 0.07 -0.18 -0.04 1.49 1.35 2b3oA1 ILE 296 HG13 0.02 -0.17 -0.21 -0.04 1.21 0.81 2b3oA1 ILE 296 HG23 0.02 0.04 -0.15 -0.04 0.93 0.80 2b3oA1 ILE 296 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2b3oA1 PRO 297 HA 0.01 -0.04 0.36 -0.51 4.44 4.26 2b3oA1 PRO 297 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 2b3oA1 PRO 297 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2b3oA1 PRO 297 HG2 0.00 0.04 0.12 -0.04 2.03 2.16 2b3oA1 PRO 297 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2b3oA1 PRO 297 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2b3oA1 PRO 297 HD3 0.01 0.17 0.09 -0.04 3.65 3.88 2b3oA1 GLY 298 H 0.02 0.08 0.18 -0.55 8.43 8.17 2b3oA1 GLY 298 HA2 0.04 -0.09 0.43 -0.51 4.01 3.88 2b3oA1 GLY 298 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.93 2b3oA1 SER 299 H 0.07 -0.31 0.22 -0.55 8.46 7.90 2b3oA1 SER 299 HA 0.07 0.15 0.52 -0.75 4.49 4.47 2b3oA1 SER 299 HB2 0.05 -0.07 0.11 -0.04 3.95 4.00 2b3oA1 SER 299 HB3 0.04 0.17 -0.34 -0.04 3.93 3.76 2b3oA1 ASP 300 H 0.10 -0.22 0.17 -0.55 8.40 7.90 2b3oA1 ASP 300 HA 0.07 0.31 0.78 -0.75 4.63 5.04 2b3oA1 ASP 300 HB2 0.06 0.20 0.13 -0.04 2.71 3.06 2b3oA1 ASP 300 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.66 2b3oA1 TYR 301 H 0.17 0.05 -0.26 -0.55 8.29 7.70 2b3oA1 TYR 301 HA 0.01 0.27 0.87 -0.75 4.56 4.96 2b3oA1 TYR 301 HB2 0.01 -0.06 -0.02 -0.04 3.06 2.95 2b3oA1 TYR 301 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.90 2b3oA1 TYR 301 HD2 0.00 -0.03 -0.26 -0.04 7.15 6.83 2b3oA1 TYR 301 HE2 -0.01 0.01 -0.19 -0.04 6.85 6.62 2b3oA1 ILE 302 H -0.79 0.41 0.18 -0.55 8.25 7.50 2b3oA1 ILE 302 HA -0.25 0.06 0.48 -0.75 4.18 3.72 2b3oA1 ILE 302 HB -0.10 0.08 -0.22 -0.04 1.89 1.62 2b3oA1 ILE 302 HG12 -0.14 0.03 -0.39 -0.04 1.49 0.94 2b3oA1 ILE 302 HG13 -0.08 -0.07 -0.02 -0.04 1.21 1.00 2b3oA1 ILE 302 HG23 -0.19 0.03 -0.18 -0.04 0.93 0.54 2b3oA1 ILE 302 HD13 0.01 0.01 -0.24 -0.04 0.88 0.61 2b3oA1 ASN 303 H -0.21 0.18 0.09 -0.55 8.53 8.04 2b3oA1 ASN 303 HA -0.28 0.10 0.63 -0.75 4.76 4.46 2b3oA1 ASN 303 HB2 0.03 0.16 0.23 -0.04 2.88 3.26 2b3oA1 ASN 303 HB3 -0.05 -0.14 0.30 -0.04 2.79 2.86 2b3oA1 ASN 303 HD21 0.05 0.40 0.24 -0.04 7.03 7.68 2b3oA1 ASN 303 HD22 0.10 -0.02 0.15 -0.04 7.74 7.93 2b3oA1 ALA 304 H -0.24 0.42 0.34 -0.55 8.40 8.38 2b3oA1 ALA 304 HA -0.12 0.16 0.70 -0.75 4.34 4.32 2b3oA1 ALA 304 HB3 -0.15 0.02 -0.18 -0.04 1.41 1.06 2b3oA1 ASN 305 H -0.12 0.69 0.39 -0.55 8.53 8.95 2b3oA1 ASN 305 HA -0.20 0.26 1.17 -0.75 4.76 5.24 2b3oA1 ASN 305 HB2 -0.04 -0.09 -0.01 -0.04 2.88 2.70 2b3oA1 ASN 305 HB3 -0.03 0.19 0.04 -0.04 2.79 2.95 2b3oA1 ASN 305 HD21 -0.10 -0.48 0.18 -0.04 7.03 6.59 2b3oA1 ASN 305 HD22 -0.03 0.20 0.05 -0.04 7.74 7.91 2b3oA1 TYR 306 H -0.01 0.68 0.34 -0.55 8.29 8.75 2b3oA1 TYR 306 HA 0.01 0.15 0.85 -0.75 4.56 4.82 2b3oA1 TYR 306 HB2 -0.01 -0.01 0.23 -0.04 3.06 3.23 2b3oA1 TYR 306 HB3 0.00 -0.00 0.02 -0.04 2.98 2.96 2b3oA1 TYR 306 HD2 -0.02 0.06 -0.05 -0.04 7.15 7.09 2b3oA1 TYR 306 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 2b3oA1 ILE 307 H 0.17 1.00 0.38 -0.55 8.25 9.25 2b3oA1 ILE 307 HA 0.12 0.20 1.07 -0.75 4.18 4.81 2b3oA1 ILE 307 HB 0.13 -0.06 -0.01 -0.04 1.89 1.90 2b3oA1 ILE 307 HG12 0.04 -0.06 -0.10 -0.04 1.49 1.33 2b3oA1 ILE 307 HG13 0.08 0.10 -0.14 -0.04 1.21 1.21 2b3oA1 ILE 307 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 2b3oA1 ILE 307 HD13 0.03 -0.02 -0.35 -0.04 0.88 0.50 2b3oA1 LYS 308 H 0.10 0.24 0.18 -0.55 8.42 8.39 2b3oA1 LYS 308 HA 0.11 0.17 0.89 -0.75 4.32 4.74 2b3oA1 LYS 308 HB2 0.04 -0.01 -0.05 -0.04 1.87 1.82 2b3oA1 LYS 308 HB3 0.03 0.05 -0.07 -0.04 1.79 1.76 2b3oA1 LYS 308 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 2b3oA1 LYS 308 HG3 0.04 -0.03 -0.37 -0.04 1.46 1.06 2b3oA1 LYS 308 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.54 2b3oA1 LYS 308 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 2b3oA1 LYS 308 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.83 2b3oA1 LYS 308 HE3 -0.07 0.03 -0.05 -0.04 2.99 2.86 2b3oA1 ASN 309 H 0.06 0.30 0.06 -0.55 8.53 8.40 2b3oA1 ASN 309 HA 0.05 0.09 0.67 -0.75 4.76 4.81 2b3oA1 ASN 309 HB2 0.08 0.04 0.07 -0.04 2.88 3.02 2b3oA1 ASN 309 HB3 0.04 0.09 0.18 -0.04 2.79 3.06 2b3oA1 ASN 309 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 2b3oA1 ASN 309 HD22 0.02 0.07 -0.00 -0.04 7.74 7.79 2b3oA1 GLN 310 H 0.04 0.34 0.02 -0.55 8.47 8.32 2b3oA1 GLN 310 HA 0.01 0.20 0.44 -0.75 4.36 4.26 2b3oA1 GLN 310 HB2 0.03 0.02 0.08 -0.04 2.15 2.23 2b3oA1 GLN 310 HB3 0.01 0.01 0.14 -0.04 2.02 2.15 2b3oA1 GLN 310 HG2 0.02 0.03 -0.02 -0.04 2.40 2.38 2b3oA1 GLN 310 HG3 0.03 -0.07 -0.17 -0.04 2.39 2.14 2b3oA1 GLN 310 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 2b3oA1 GLN 310 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 2b3oA1 LEU 311 H 0.02 0.03 -0.60 -0.55 8.37 7.27 2b3oA1 LEU 311 HA 0.01 0.15 0.61 -0.75 4.35 4.37 2b3oA1 LEU 311 HB2 0.01 -0.00 -0.07 -0.04 1.64 1.54 2b3oA1 LEU 311 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 2b3oA1 LEU 311 HG 0.02 -0.05 -0.09 -0.04 1.64 1.47 2b3oA1 LEU 311 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2b3oA1 LEU 311 HD23 0.01 0.03 -0.09 -0.04 0.89 0.81 2b3oA1 LEU 312 H 0.01 0.26 -0.34 -0.55 8.37 7.74 2b3oA1 LEU 312 HA 0.00 0.08 0.82 -0.75 4.35 4.50 2b3oA1 LEU 312 HB2 0.00 0.21 0.06 -0.04 1.64 1.87 2b3oA1 LEU 312 HB3 -0.00 0.12 -0.06 -0.04 1.64 1.66 2b3oA1 LEU 312 HG -0.00 -0.02 -0.03 -0.04 1.64 1.55 2b3oA1 LEU 312 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.64 2b3oA1 LEU 312 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2b3oA1 GLY 313 H -0.00 0.04 0.12 -0.55 8.43 8.04 2b3oA1 GLY 313 HA2 -0.01 0.24 0.68 -0.51 4.01 4.41 2b3oA1 GLY 313 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.79 2b3oA1 PRO 314 HA -0.02 0.18 0.44 -0.51 4.44 4.54 2b3oA1 PRO 314 HB2 -0.02 0.04 0.02 -0.04 2.28 2.29 2b3oA1 PRO 314 HB3 -0.02 0.04 0.11 -0.04 2.02 2.12 2b3oA1 PRO 314 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 2b3oA1 PRO 314 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2b3oA1 PRO 314 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2b3oA1 PRO 314 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 2b3oA1 ASP 315 H -0.01 0.01 -0.23 -0.55 8.40 7.62 2b3oA1 ASP 315 HA -0.01 0.12 0.45 -0.75 4.63 4.43 2b3oA1 ASP 315 HB2 -0.01 0.02 0.07 -0.04 2.71 2.74 2b3oA1 ASP 315 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.68 2b3oA1 GLU 316 H -0.01 0.19 -0.48 -0.55 8.60 7.76 2b3oA1 GLU 316 HA -0.01 0.09 0.68 -0.75 4.29 4.29 2b3oA1 GLU 316 HB2 -0.01 0.10 0.06 -0.04 2.09 2.21 2b3oA1 GLU 316 HB3 -0.01 0.05 0.05 -0.04 1.99 2.05 2b3oA1 GLU 316 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.31 2b3oA1 GLU 316 HG3 -0.01 -0.15 -0.01 -0.04 2.34 2.13 2b3oA1 ASN 317 H -0.01 0.11 0.17 -0.55 8.53 8.25 2b3oA1 ASN 317 HA -0.02 0.22 0.87 -0.75 4.76 5.07 2b3oA1 ASN 317 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.88 2b3oA1 ASN 317 HB3 -0.03 0.00 -0.05 -0.04 2.79 2.68 2b3oA1 ASN 317 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.94 2b3oA1 ASN 317 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.65 2b3oA1 ALA 318 H -0.04 0.26 0.13 -0.55 8.40 8.21 2b3oA1 ALA 318 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 2b3oA1 ALA 318 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 2b3oA1 LYS 319 H -0.08 0.07 0.14 -0.55 8.42 8.00 2b3oA1 LYS 319 HA -0.18 0.11 0.43 -0.75 4.32 3.94 2b3oA1 LYS 319 HB2 -0.17 -0.06 0.05 -0.04 1.87 1.66 2b3oA1 LYS 319 HB3 -0.39 0.05 0.06 -0.04 1.79 1.48 2b3oA1 LYS 319 HG2 -0.12 0.09 0.04 -0.04 1.46 1.43 2b3oA1 LYS 319 HG3 -0.08 -0.04 0.08 -0.04 1.46 1.37 2b3oA1 LYS 319 HD2 -0.11 0.02 0.01 -0.04 1.69 1.57 2b3oA1 LYS 319 HD3 -0.07 0.04 0.02 -0.04 1.68 1.63 2b3oA1 LYS 319 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2b3oA1 LYS 319 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2b3oA1 THR 320 H -0.35 0.23 0.27 -0.55 8.28 7.88 2b3oA1 THR 320 HA -0.31 0.12 0.92 -0.75 4.39 4.37 2b3oA1 THR 320 HB -0.06 0.02 0.14 -0.04 4.32 4.38 2b3oA1 THR 320 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.97 2b3oA1 TYR 321 H 0.13 0.83 0.42 -0.55 8.29 9.12 2b3oA1 TYR 321 HA 0.01 0.16 1.16 -0.75 4.56 5.14 2b3oA1 TYR 321 HB2 0.01 -0.08 -0.05 -0.04 3.06 2.89 2b3oA1 TYR 321 HB3 -0.01 0.09 0.12 -0.04 2.98 3.14 2b3oA1 TYR 321 HD2 -0.01 0.10 -0.09 -0.04 7.15 7.11 2b3oA1 TYR 321 HE2 -0.04 -0.00 -0.15 -0.04 6.85 6.62 2b3oA1 ILE 322 H 0.13 0.73 0.34 -0.55 8.25 8.89 2b3oA1 ILE 322 HA 0.02 0.32 1.12 -0.75 4.18 4.89 2b3oA1 ILE 322 HB -0.01 -0.04 0.01 -0.04 1.89 1.81 2b3oA1 ILE 322 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 2b3oA1 ILE 322 HG13 0.08 -0.03 -0.33 -0.04 1.21 0.89 2b3oA1 ILE 322 HG23 -0.12 -0.02 -0.36 -0.04 0.93 0.39 2b3oA1 ILE 322 HD13 -0.07 -0.00 -0.17 -0.04 0.88 0.60 2b3oA1 ALA 323 H -0.02 0.63 0.33 -0.55 8.40 8.79 2b3oA1 ALA 323 HA -0.00 0.31 1.03 -0.75 4.34 4.92 2b3oA1 ALA 323 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2b3oA1 SER 324 H 0.01 0.54 0.41 -0.55 8.46 8.88 2b3oA1 SER 324 HA -0.06 0.18 1.02 -0.75 4.49 4.88 2b3oA1 SER 324 HB2 -0.06 -0.02 -0.07 -0.04 3.95 3.76 2b3oA1 SER 324 HB3 -0.06 -0.03 -0.09 -0.04 3.93 3.71 2b3oA1 GLN 325 H -0.04 0.40 0.16 -0.55 8.47 8.43 2b3oA1 GLN 325 HA 0.01 -0.09 -0.09 -0.75 4.36 3.44 2b3oA1 GLN 325 HB2 0.03 -0.08 0.20 -0.04 2.15 2.26 2b3oA1 GLN 325 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 2b3oA1 GLN 325 HG2 -0.05 0.07 -0.13 -0.04 2.40 2.25 2b3oA1 GLN 325 HG3 -0.04 -0.09 -0.28 -0.04 2.39 1.93 2b3oA1 GLN 325 HE21 0.00 0.30 0.07 -0.04 6.97 7.30 2b3oA1 GLN 325 HE22 -0.04 -0.10 -0.02 -0.04 7.69 7.50 2b3oA1 GLY 326 H 0.01 0.73 0.17 -0.55 8.43 8.79 2b3oA1 GLY 326 HA2 -0.11 0.41 0.36 -0.51 4.01 4.16 2b3oA1 GLY 326 HA3 -0.05 0.01 0.54 -0.51 4.01 4.00 2b3oA1 CYS 327 H -0.07 -0.01 -0.06 -0.55 8.50 7.81 2b3oA1 CYS 327 HA -0.12 -0.04 0.24 -0.75 4.58 3.90 2b3oA1 CYS 327 HB2 -0.20 0.77 0.70 -0.04 2.97 4.19 2b3oA1 CYS 327 HB3 -0.05 -0.02 -0.03 -0.04 2.97 2.83 2b3oA1 LEU 328 H -0.05 0.15 0.08 -0.55 8.37 8.00 2b3oA1 LEU 328 HA -0.03 0.19 0.74 -0.75 4.35 4.50 2b3oA1 LEU 328 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2b3oA1 LEU 328 HB3 -0.02 -0.06 0.15 -0.04 1.64 1.67 2b3oA1 LEU 328 HG -0.06 -0.05 -0.10 -0.04 1.64 1.39 2b3oA1 LEU 328 HD13 -0.05 0.09 -0.17 -0.04 0.93 0.76 2b3oA1 LEU 328 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 2b3oA1 GLU 329 H -0.01 0.21 0.21 -0.55 8.60 8.47 2b3oA1 GLU 329 HA 0.04 0.16 0.42 -0.75 4.29 4.16 2b3oA1 GLU 329 HB2 -0.00 -0.00 0.19 -0.04 2.09 2.24 2b3oA1 GLU 329 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2b3oA1 GLU 329 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 2b3oA1 GLU 329 HG3 0.03 0.04 0.12 -0.04 2.34 2.48 2b3oA1 ALA 330 H 0.01 0.02 -0.24 -0.55 8.40 7.64 2b3oA1 ALA 330 HA 0.04 0.15 0.50 -0.75 4.34 4.27 2b3oA1 ALA 330 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2b3oA1 THR 331 H 0.03 0.19 -0.38 -0.55 8.28 7.57 2b3oA1 THR 331 HA 0.07 0.25 0.99 -0.75 4.39 4.95 2b3oA1 THR 331 HB 0.03 0.00 0.11 -0.04 4.32 4.42 2b3oA1 THR 331 HG23 0.05 0.05 -0.06 -0.04 1.22 1.22 2b3oA1 VAL 332 H 0.09 0.32 -0.18 -0.55 8.24 7.92 2b3oA1 VAL 332 HA 0.10 0.07 0.29 -0.75 4.13 3.83 2b3oA1 VAL 332 HB 0.22 0.05 0.10 -0.04 2.12 2.45 2b3oA1 VAL 332 HG13 0.56 -0.00 -0.18 -0.04 0.97 1.31 2b3oA1 VAL 332 HG23 0.14 0.08 -0.10 -0.04 0.95 1.02 2b3oA1 ASN 333 H 0.21 0.15 -0.30 -0.55 8.53 8.05 2b3oA1 ASN 333 HA 0.47 0.14 0.47 -0.75 4.76 5.09 2b3oA1 ASN 333 HB2 0.18 0.04 -0.05 -0.04 2.88 3.01 2b3oA1 ASN 333 HB3 0.24 0.05 -0.17 -0.04 2.79 2.88 2b3oA1 ASN 333 HD21 0.10 0.03 0.02 -0.04 7.03 7.14 2b3oA1 ASN 333 HD22 0.12 0.02 -0.06 -0.04 7.74 7.78 2b3oA1 ASP 334 H 0.14 0.09 -0.27 -0.55 8.40 7.82 2b3oA1 ASP 334 HA 0.12 0.07 0.36 -0.75 4.63 4.43 2b3oA1 ASP 334 HB2 0.07 0.03 0.05 -0.04 2.71 2.82 2b3oA1 ASP 334 HB3 0.07 0.06 0.04 -0.04 2.70 2.83 2b3oA1 PHE 335 H 0.15 0.58 -0.31 -0.55 8.34 8.21 2b3oA1 PHE 335 HA -0.20 0.01 0.33 -0.75 4.62 4.00 2b3oA1 PHE 335 HB2 -0.27 -0.02 0.00 -0.04 3.15 2.82 2b3oA1 PHE 335 HB3 -0.42 0.23 0.10 -0.04 3.06 2.92 2b3oA1 PHE 335 HD2 -0.86 0.01 -0.07 -0.04 7.28 6.31 2b3oA1 PHE 335 HE2 -0.92 -0.02 -0.14 -0.04 7.38 6.27 2b3oA1 PHE 335 HZ -0.59 -0.03 -0.14 -0.04 7.32 6.52 2b3oA1 TRP 336 H 0.04 0.38 -0.17 -0.55 7.97 7.67 2b3oA1 TRP 336 HA -0.41 -0.00 0.33 -0.75 4.62 3.79 2b3oA1 TRP 336 HB2 0.01 0.12 0.12 -0.04 3.23 3.44 2b3oA1 TRP 336 HB3 -0.18 -0.03 -0.05 -0.04 3.23 2.93 2b3oA1 TRP 336 HD1 -0.15 0.02 -0.02 -0.04 7.22 7.04 2b3oA1 TRP 336 HE1 -0.44 0.34 0.08 -0.04 10.20 10.14 2b3oA1 TRP 336 HE3 -0.18 -0.05 -0.02 -0.04 7.59 7.30 2b3oA1 TRP 336 HZ2 0.23 0.04 -0.06 -0.04 7.44 7.62 2b3oA1 TRP 336 HZ3 0.02 0.04 -0.14 -0.04 7.13 7.01 2b3oA1 TRP 336 HH2 0.15 -0.02 -0.13 -0.04 7.19 7.15 2b3oA1 GLN 337 H 0.10 0.33 -0.55 -0.55 8.47 7.80 2b3oA1 GLN 337 HA 0.05 0.02 0.45 -0.75 4.36 4.13 2b3oA1 GLN 337 HB2 0.24 -0.01 0.05 -0.04 2.15 2.38 2b3oA1 GLN 337 HB3 0.11 0.16 0.11 -0.04 2.02 2.36 2b3oA1 GLN 337 HG2 0.14 0.06 -0.05 -0.04 2.40 2.51 2b3oA1 GLN 337 HG3 0.11 -0.07 -0.23 -0.04 2.39 2.16 2b3oA1 GLN 337 HE21 0.28 -0.02 -0.04 -0.04 6.97 7.14 2b3oA1 GLN 337 HE22 0.16 -0.10 -0.02 -0.04 7.69 7.68 2b3oA1 MET 338 H -0.08 0.45 -0.17 -0.55 8.47 8.13 2b3oA1 MET 338 HA -0.03 -0.00 0.29 -0.75 4.52 4.02 2b3oA1 MET 338 HB2 -0.09 -0.01 0.02 -0.04 2.15 2.03 2b3oA1 MET 338 HB3 -0.24 0.16 0.11 -0.04 2.03 2.02 2b3oA1 MET 338 HG2 -0.14 0.02 -0.36 -0.04 2.63 2.11 2b3oA1 MET 338 HG3 -0.11 -0.03 -0.12 -0.04 2.56 2.25 2b3oA1 MET 338 HE3 -0.03 0.00 -0.14 -0.04 2.10 1.90 2b3oA1 ALA 339 H -0.34 0.41 -0.19 -0.55 8.40 7.73 2b3oA1 ALA 339 HA -0.16 0.01 0.27 -0.75 4.34 3.70 2b3oA1 ALA 339 HB3 -0.23 0.03 -0.03 -0.04 1.41 1.13 2b3oA1 TRP 340 H 0.10 0.52 -0.21 -0.55 7.97 7.82 2b3oA1 TRP 340 HA -0.06 0.05 0.28 -0.75 4.62 4.13 2b3oA1 TRP 340 HB2 -0.56 0.03 0.08 -0.04 3.23 2.74 2b3oA1 TRP 340 HB3 -0.27 0.01 0.12 -0.04 3.23 3.05 2b3oA1 TRP 340 HD1 0.20 -0.02 -0.14 -0.04 7.22 7.22 2b3oA1 TRP 340 HE1 0.14 -0.04 -0.04 -0.04 10.20 10.22 2b3oA1 TRP 340 HE3 -0.04 -0.01 -0.11 -0.04 7.59 7.39 2b3oA1 TRP 340 HZ2 0.07 -0.02 0.02 -0.04 7.44 7.47 2b3oA1 TRP 340 HZ3 0.03 0.04 -0.09 -0.04 7.13 7.07 2b3oA1 TRP 340 HH2 0.05 0.27 0.04 -0.04 7.19 7.50 2b3oA1 GLN 341 H 0.12 0.60 -0.06 -0.55 8.47 8.59 2b3oA1 GLN 341 HA -0.04 -0.00 0.36 -0.75 4.36 3.93 2b3oA1 GLN 341 HB2 0.06 -0.08 0.09 -0.04 2.15 2.18 2b3oA1 GLN 341 HB3 0.14 -0.05 0.12 -0.04 2.02 2.20 2b3oA1 GLN 341 HG2 0.03 0.27 0.18 -0.04 2.40 2.84 2b3oA1 GLN 341 HG3 0.03 0.00 -0.15 -0.04 2.39 2.23 2b3oA1 GLN 341 HE21 0.05 0.31 0.19 -0.04 6.97 7.47 2b3oA1 GLN 341 HE22 0.07 0.01 -0.03 -0.04 7.69 7.70 2b3oA1 GLU 342 H -0.07 0.47 -0.41 -0.55 8.60 8.05 2b3oA1 GLU 342 HA -0.04 0.08 0.61 -0.75 4.29 4.19 2b3oA1 GLU 342 HB2 -0.05 0.00 0.04 -0.04 2.09 2.03 2b3oA1 GLU 342 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 2b3oA1 GLU 342 HG2 -0.02 0.45 0.08 -0.04 2.34 2.82 2b3oA1 GLU 342 HG3 0.00 -0.13 -0.09 -0.04 2.34 2.08 2b3oA1 ASN 343 H -0.26 0.51 -0.31 -0.55 8.53 7.93 2b3oA1 ASN 343 HA -0.37 0.06 0.31 -0.75 4.76 4.00 2b3oA1 ASN 343 HB2 -0.22 -0.01 -0.11 -0.04 2.88 2.50 2b3oA1 ASN 343 HB3 -0.13 0.13 0.13 -0.04 2.79 2.87 2b3oA1 ASN 343 HD21 -0.09 0.22 0.22 -0.04 7.03 7.35 2b3oA1 ASN 343 HD22 -0.09 -0.06 0.01 -0.04 7.74 7.56 2b3oA1 SER 344 H -0.12 0.30 -0.24 -0.55 8.46 7.86 2b3oA1 SER 344 HA -0.06 0.09 0.36 -0.75 4.49 4.12 2b3oA1 SER 344 HB2 -0.08 -0.06 0.08 -0.04 3.95 3.85 2b3oA1 SER 344 HB3 -0.05 -0.10 -0.06 -0.04 3.93 3.69 2b3oA1 ARG 345 H -0.04 0.17 0.17 -0.55 8.46 8.20 2b3oA1 ARG 345 HA 0.00 0.26 0.92 -0.75 4.34 4.77 2b3oA1 ARG 345 HB2 -0.07 -0.01 0.08 -0.04 1.90 1.85 2b3oA1 ARG 345 HB3 -0.10 -0.01 0.14 -0.04 1.80 1.78 2b3oA1 ARG 345 HG2 -0.09 0.05 0.07 -0.04 1.67 1.66 2b3oA1 ARG 345 HG3 -0.10 -0.00 0.02 -0.04 1.67 1.55 2b3oA1 ARG 345 HD2 -0.07 0.13 0.04 -0.04 3.22 3.29 2b3oA1 ARG 345 HD3 -0.07 0.07 -0.56 -0.04 3.22 2.63 2b3oA1 VAL 346 H 0.02 0.15 0.07 -0.55 8.24 7.93 2b3oA1 VAL 346 HA 0.19 0.27 1.15 -0.75 4.13 4.98 2b3oA1 VAL 346 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 2b3oA1 VAL 346 HG13 0.15 -0.00 -0.19 -0.04 0.97 0.89 2b3oA1 VAL 346 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 2b3oA1 ILE 347 H 0.21 0.72 0.32 -0.55 8.25 8.96 2b3oA1 ILE 347 HA 0.08 0.21 1.03 -0.75 4.18 4.75 2b3oA1 ILE 347 HB 0.31 -0.06 0.03 -0.04 1.89 2.13 2b3oA1 ILE 347 HG12 0.01 0.06 -0.21 -0.04 1.49 1.30 2b3oA1 ILE 347 HG13 0.14 -0.02 -0.47 -0.04 1.21 0.82 2b3oA1 ILE 347 HG23 0.28 -0.01 -0.17 -0.04 0.93 0.99 2b3oA1 ILE 347 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.65 2b3oA1 VAL 348 H 0.08 0.87 0.39 -0.55 8.24 9.03 2b3oA1 VAL 348 HA 0.12 0.24 1.18 -0.75 4.13 4.91 2b3oA1 VAL 348 HB 0.08 -0.02 0.20 -0.04 2.12 2.33 2b3oA1 VAL 348 HG13 0.16 -0.03 -0.19 -0.04 0.97 0.86 2b3oA1 VAL 348 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.62 2b3oA1 MET 349 H 0.17 1.02 0.48 -0.55 8.47 9.59 2b3oA1 MET 349 HA 0.16 0.23 0.88 -0.75 4.52 5.03 2b3oA1 MET 349 HB2 0.18 0.00 -0.06 -0.04 2.15 2.23 2b3oA1 MET 349 HB3 0.08 -0.09 0.22 -0.04 2.03 2.20 2b3oA1 MET 349 HG2 0.10 0.10 -0.03 -0.04 2.63 2.75 2b3oA1 MET 349 HG3 -0.06 0.04 -0.01 -0.04 2.56 2.49 2b3oA1 MET 349 HE3 0.37 0.07 -0.13 -0.04 2.10 2.37 2b3oA1 THR 350 H -0.03 0.61 0.37 -0.55 8.28 8.68 2b3oA1 THR 350 HA 0.03 0.17 1.03 -0.75 4.39 4.87 2b3oA1 THR 350 HB -0.43 -0.07 0.14 -0.04 4.32 3.93 2b3oA1 THR 350 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.97 2b3oA1 THR 351 H 0.01 0.29 -0.19 -0.55 8.28 7.84 2b3oA1 THR 351 HA -0.00 0.08 0.59 -0.75 4.39 4.30 2b3oA1 THR 351 HB -0.12 -0.11 -0.27 -0.04 4.32 3.78 2b3oA1 THR 351 HG23 -0.06 0.01 -0.34 -0.04 1.22 0.78 2b3oA1 ARG 352 H 0.04 0.07 0.02 -0.55 8.46 8.04 2b3oA1 ARG 352 HA 0.09 0.14 0.57 -0.75 4.34 4.38 2b3oA1 ARG 352 HB2 0.05 -0.02 -0.02 -0.04 1.90 1.87 2b3oA1 ARG 352 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 2b3oA1 ARG 352 HG2 0.05 0.02 0.03 -0.04 1.67 1.74 2b3oA1 ARG 352 HG3 0.05 0.00 -0.01 -0.04 1.67 1.67 2b3oA1 ARG 352 HD2 0.04 -0.03 0.05 -0.04 3.22 3.24 2b3oA1 ARG 352 HD3 0.03 0.08 0.05 -0.04 3.22 3.34 2b3oA1 GLU 353 H 0.11 0.14 0.09 -0.55 8.60 8.39 2b3oA1 GLU 353 HA 0.07 0.24 0.33 -0.75 4.29 4.17 2b3oA1 GLU 353 HB2 0.06 -0.08 0.09 -0.04 2.09 2.11 2b3oA1 GLU 353 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 2b3oA1 GLU 353 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2b3oA1 GLU 353 HG3 0.12 0.18 0.01 -0.04 2.34 2.61 2b3oA1 VAL 354 H 0.05 0.18 -0.23 -0.55 8.24 7.69 2b3oA1 VAL 354 HA 0.03 0.15 0.76 -0.75 4.13 4.31 2b3oA1 VAL 354 HB 0.02 0.07 -0.24 -0.04 2.12 1.93 2b3oA1 VAL 354 HG13 0.02 0.00 -0.30 -0.04 0.97 0.65 2b3oA1 VAL 354 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 2b3oA1 GLU 355 H 0.04 0.76 0.09 -0.55 8.60 8.94 2b3oA1 GLU 355 HA 0.04 0.13 0.93 -0.75 4.29 4.63 2b3oA1 GLU 355 HB2 0.03 0.04 0.02 -0.04 2.09 2.15 2b3oA1 GLU 355 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.97 2b3oA1 GLU 355 HG2 0.04 0.07 -0.15 -0.04 2.34 2.26 2b3oA1 GLU 355 HG3 0.03 0.08 -0.47 -0.04 2.34 1.94 2b3oA1 LYS 356 H 0.04 0.19 0.10 -0.55 8.42 8.20 2b3oA1 LYS 356 HA 0.04 0.05 0.32 -0.75 4.32 3.97 2b3oA1 LYS 356 HB2 0.06 0.13 -0.18 -0.04 1.87 1.85 2b3oA1 LYS 356 HB3 0.06 0.02 0.24 -0.04 1.79 2.06 2b3oA1 LYS 356 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 2b3oA1 LYS 356 HG3 0.09 -0.01 -0.04 -0.04 1.46 1.46 2b3oA1 LYS 356 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 2b3oA1 LYS 356 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 2b3oA1 LYS 356 HE2 0.04 0.02 0.07 -0.04 2.99 3.07 2b3oA1 LYS 356 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2b3oA1 GLY 357 H 0.03 0.04 -0.54 -0.55 8.43 7.42 2b3oA1 GLY 357 HA2 0.03 -0.01 0.25 -0.51 4.01 3.76 2b3oA1 GLY 357 HA3 0.03 0.20 0.71 -0.51 4.01 4.45 2b3oA1 ARG 358 H 0.05 0.35 -0.32 -0.55 8.46 7.98 2b3oA1 ARG 358 HA 0.05 0.12 0.83 -0.75 4.34 4.57 2b3oA1 ARG 358 HB2 0.10 0.07 0.06 -0.04 1.90 2.08 2b3oA1 ARG 358 HB3 0.08 -0.02 0.06 -0.04 1.80 1.88 2b3oA1 ARG 358 HG2 0.07 0.15 0.10 -0.04 1.67 1.94 2b3oA1 ARG 358 HG3 0.09 -0.02 -0.03 -0.04 1.67 1.67 2b3oA1 ARG 358 HD2 0.09 0.02 0.01 -0.04 3.22 3.30 2b3oA1 ARG 358 HD3 0.08 -0.06 -0.00 -0.04 3.22 3.20 2b3oA1 ASN 359 H 0.03 0.11 0.19 -0.55 8.53 8.32 2b3oA1 ASN 359 HA 0.02 0.05 0.56 -0.75 4.76 4.64 2b3oA1 ASN 359 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.91 2b3oA1 ASN 359 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.78 2b3oA1 ASN 359 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 2b3oA1 ASN 359 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.77 2b3oA1 LYS 360 H 0.02 0.74 0.46 -0.55 8.42 9.08 2b3oA1 LYS 360 HA 0.05 0.07 0.94 -0.75 4.32 4.63 2b3oA1 LYS 360 HB2 0.02 0.32 -0.12 -0.04 1.87 2.05 2b3oA1 LYS 360 HB3 -0.00 -0.12 -0.09 -0.04 1.79 1.54 2b3oA1 LYS 360 HG2 0.04 0.07 -0.37 -0.04 1.46 1.16 2b3oA1 LYS 360 HG3 0.01 -0.06 -0.14 -0.04 1.46 1.23 2b3oA1 LYS 360 HD2 0.02 -0.17 -0.01 -0.04 1.69 1.49 2b3oA1 LYS 360 HD3 0.10 0.17 0.00 -0.04 1.68 1.90 2b3oA1 LYS 360 HE2 0.01 -0.13 -0.03 -0.04 2.99 2.80 2b3oA1 LYS 360 HE3 0.06 0.09 -0.09 -0.04 2.99 3.00 2b3oA1 CYS 361 H 0.01 0.24 0.19 -0.55 8.50 8.39 2b3oA1 CYS 361 HA -0.02 -0.07 0.41 -0.75 4.58 4.14 2b3oA1 CYS 361 HB2 -0.07 0.41 0.06 -0.04 2.97 3.33 2b3oA1 CYS 361 HB3 0.02 -0.12 -0.23 -0.04 2.97 2.59 2b3oA1 VAL 362 H -0.01 0.34 0.17 -0.55 8.24 8.18 2b3oA1 VAL 362 HA -0.04 -0.02 0.41 -0.75 4.13 3.73 2b3oA1 VAL 362 HB -0.04 0.02 0.11 -0.04 2.12 2.17 2b3oA1 VAL 362 HG13 -0.02 -0.04 0.12 -0.04 0.97 0.99 2b3oA1 VAL 362 HG23 0.02 0.14 -0.35 -0.04 0.95 0.72 2b3oA1 PRO 363 HA -1.09 0.09 0.46 -0.51 4.44 3.39 2b3oA1 PRO 363 HB2 -0.55 0.02 0.02 -0.04 2.28 1.73 2b3oA1 PRO 363 HB3 -1.45 0.03 0.10 -0.04 2.02 0.66 2b3oA1 PRO 363 HG2 -0.24 0.02 0.07 -0.04 2.03 1.84 2b3oA1 PRO 363 HG3 -0.29 0.05 0.06 -0.04 2.03 1.81 2b3oA1 PRO 363 HD2 -0.15 0.07 0.21 -0.04 3.68 3.77 2b3oA1 PRO 363 HD3 -0.11 0.09 0.24 -0.04 3.65 3.83 2b3oA1 TYR 364 H -1.31 0.11 0.07 -0.55 8.29 6.61 2b3oA1 TYR 364 HA 0.14 0.14 0.57 -0.75 4.56 4.66 2b3oA1 TYR 364 HB2 0.25 0.01 0.13 -0.04 3.06 3.41 2b3oA1 TYR 364 HB3 0.08 0.05 -0.12 -0.04 2.98 2.95 2b3oA1 TYR 364 HD2 0.12 0.10 -0.17 -0.04 7.15 7.16 2b3oA1 TYR 364 HE2 0.37 0.03 -0.14 -0.04 6.85 7.07 2b3oA1 TRP 365 H -0.77 0.16 0.03 -0.55 7.97 6.84 2b3oA1 TRP 365 HA 0.17 0.23 0.74 -0.75 4.62 5.01 2b3oA1 TRP 365 HB2 -0.01 0.10 -0.03 -0.04 3.23 3.24 2b3oA1 TRP 365 HB3 -0.11 0.03 -0.21 -0.04 3.23 2.91 2b3oA1 TRP 365 HD1 -0.03 0.34 -0.36 -0.04 7.22 7.13 2b3oA1 TRP 365 HE1 -0.04 -0.03 -0.08 -0.04 10.20 10.01 2b3oA1 TRP 365 HE3 -1.45 0.10 -0.19 -0.04 7.59 6.01 2b3oA1 TRP 365 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.32 2b3oA1 TRP 365 HZ3 -0.68 0.13 -0.09 -0.04 7.13 6.44 2b3oA1 TRP 365 HH2 -0.02 0.06 -0.07 -0.04 7.19 7.11 2b3oA1 PRO 366 HA 0.11 0.05 0.44 -0.51 4.44 4.53 2b3oA1 PRO 366 HB2 0.10 0.02 -0.19 -0.04 2.28 2.17 2b3oA1 PRO 366 HB3 0.13 -0.04 -0.03 -0.04 2.02 2.04 2b3oA1 PRO 366 HG2 0.16 -0.05 -0.10 -0.04 2.03 1.99 2b3oA1 PRO 366 HG3 0.13 0.28 0.05 -0.04 2.03 2.45 2b3oA1 PRO 366 HD2 0.29 0.09 0.05 -0.04 3.68 4.06 2b3oA1 PRO 366 HD3 0.31 0.18 0.04 -0.04 3.65 4.14 2b3oA1 GLU 367 H 0.09 0.06 0.11 -0.55 8.60 8.31 2b3oA1 GLU 367 HA 0.19 0.14 0.56 -0.75 4.29 4.43 2b3oA1 GLU 367 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 2b3oA1 GLU 367 HB3 0.06 0.04 0.04 -0.04 1.99 2.08 2b3oA1 GLU 367 HG2 0.05 0.00 0.04 -0.04 2.34 2.39 2b3oA1 GLU 367 HG3 0.05 0.06 0.07 -0.04 2.34 2.48 2b3oA1 VAL 368 H 0.07 0.08 0.13 -0.55 8.24 7.96 2b3oA1 VAL 368 HA 0.03 0.15 0.40 -0.75 4.13 3.96 2b3oA1 VAL 368 HB 0.00 0.00 0.08 -0.04 2.12 2.16 2b3oA1 VAL 368 HG13 -0.03 0.00 -0.03 -0.04 0.97 0.88 2b3oA1 VAL 368 HG23 0.00 -0.01 0.09 -0.04 0.95 0.99 2b3oA1 GLY 369 H 0.03 0.64 0.29 -0.55 8.43 8.85 2b3oA1 GLY 369 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 2b3oA1 GLY 369 HA3 0.02 0.06 0.60 -0.51 4.01 4.17 2b3oA1 MET 370 H 0.04 0.67 -0.41 -0.55 8.47 8.23 2b3oA1 MET 370 HA 0.02 0.07 0.49 -0.75 4.52 4.35 2b3oA1 MET 370 HB2 0.06 -0.06 0.05 -0.04 2.15 2.17 2b3oA1 MET 370 HB3 0.03 -0.07 0.08 -0.04 2.03 2.03 2b3oA1 MET 370 HG2 0.04 0.17 -0.18 -0.04 2.63 2.62 2b3oA1 MET 370 HG3 0.03 -0.12 0.02 -0.04 2.56 2.45 2b3oA1 MET 370 HE3 0.02 0.11 -0.27 -0.04 2.10 1.92 2b3oA1 GLN 371 H 0.02 0.16 0.11 -0.55 8.47 8.21 2b3oA1 GLN 371 HA 0.04 0.23 0.94 -0.75 4.36 4.82 2b3oA1 GLN 371 HB2 0.01 0.05 -0.02 -0.04 2.15 2.15 2b3oA1 GLN 371 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2b3oA1 GLN 371 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 2b3oA1 GLN 371 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.33 2b3oA1 GLN 371 HE21 -0.04 -0.01 -0.28 -0.04 6.97 6.60 2b3oA1 GLN 371 HE22 -0.03 -0.07 -0.22 -0.04 7.69 7.33 2b3oA1 ARG 372 H 0.08 0.43 0.25 -0.55 8.46 8.66 2b3oA1 ARG 372 HA -0.07 0.18 1.02 -0.75 4.34 4.72 2b3oA1 ARG 372 HB2 0.14 -0.00 0.01 -0.04 1.90 2.01 2b3oA1 ARG 372 HB3 -0.42 0.08 -0.07 -0.04 1.80 1.35 2b3oA1 ARG 372 HG2 -0.12 0.03 0.04 -0.04 1.67 1.57 2b3oA1 ARG 372 HG3 -0.02 -0.08 -0.14 -0.04 1.67 1.40 2b3oA1 ARG 372 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2b3oA1 ARG 372 HD3 0.06 -0.04 -0.18 -0.04 3.22 3.02 2b3oA1 ALA 373 H -0.23 0.17 0.21 -0.55 8.40 8.01 2b3oA1 ALA 373 HA -0.01 0.29 1.12 -0.75 4.34 4.99 2b3oA1 ALA 373 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 2b3oA1 TYR 374 H 0.17 0.67 0.13 -0.55 8.29 8.71 2b3oA1 TYR 374 HA 0.07 0.09 0.81 -0.75 4.56 4.77 2b3oA1 TYR 374 HB2 0.01 0.03 0.12 -0.04 3.06 3.18 2b3oA1 TYR 374 HB3 0.28 -0.06 -0.01 -0.04 2.98 3.15 2b3oA1 TYR 374 HD2 0.04 -0.01 -0.22 -0.04 7.15 6.92 2b3oA1 TYR 374 HE2 0.08 -0.00 -0.22 -0.04 6.85 6.67 2b3oA1 GLY 375 H 0.05 0.14 0.01 -0.55 8.43 8.08 2b3oA1 GLY 375 HA2 0.03 0.02 0.31 -0.51 4.01 3.87 2b3oA1 GLY 375 HA3 0.12 0.17 0.51 -0.51 4.01 4.29 2b3oA1 PRO 376 HA -0.25 0.04 0.49 -0.51 4.44 4.22 2b3oA1 PRO 376 HB2 -0.57 -0.01 0.22 -0.04 2.28 1.89 2b3oA1 PRO 376 HB3 -0.23 0.01 0.13 -0.04 2.02 1.88 2b3oA1 PRO 376 HG2 -0.83 0.09 -0.04 -0.04 2.03 1.22 2b3oA1 PRO 376 HG3 -0.17 0.08 0.07 -0.04 2.03 1.97 2b3oA1 PRO 376 HD2 0.07 0.17 0.21 -0.04 3.68 4.08 2b3oA1 PRO 376 HD3 -0.05 0.08 0.14 -0.04 3.65 3.79 2b3oA1 TYR 377 H -0.06 0.42 -0.99 -0.55 8.29 7.11 2b3oA1 TYR 377 HA -0.26 0.05 0.86 -0.75 4.56 4.45 2b3oA1 TYR 377 HB2 -0.15 0.07 -0.12 -0.04 3.06 2.82 2b3oA1 TYR 377 HB3 -0.32 0.03 -0.15 -0.04 2.98 2.50 2b3oA1 TYR 377 HD2 -0.40 0.04 -0.18 -0.04 7.15 6.56 2b3oA1 TYR 377 HE2 -0.77 -0.00 -0.08 -0.04 6.85 5.96 2b3oA1 SER 378 H -0.12 0.73 0.29 -0.55 8.46 8.82 2b3oA1 SER 378 HA -0.04 0.20 1.09 -0.75 4.49 4.99 2b3oA1 SER 378 HB2 -0.08 -0.10 -0.07 -0.04 3.95 3.66 2b3oA1 SER 378 HB3 -0.08 0.02 0.07 -0.04 3.93 3.90 2b3oA1 VAL 379 H -0.04 0.60 0.32 -0.55 8.24 8.58 2b3oA1 VAL 379 HA -0.17 0.37 1.18 -0.75 4.13 4.76 2b3oA1 VAL 379 HB -0.92 0.01 -0.06 -0.04 2.12 1.11 2b3oA1 VAL 379 HG13 -0.34 -0.01 0.01 -0.04 0.97 0.58 2b3oA1 VAL 379 HG23 -0.09 -0.02 -0.18 -0.04 0.95 0.63 2b3oA1 THR 380 H -0.01 0.74 0.42 -0.55 8.28 8.88 2b3oA1 THR 380 HA 0.05 0.22 1.15 -0.75 4.39 5.05 2b3oA1 THR 380 HB 0.03 -0.03 0.10 -0.04 4.32 4.39 2b3oA1 THR 380 HG23 0.04 0.06 -0.23 -0.04 1.22 1.04 2b3oA1 ASN 381 H 0.08 0.43 0.06 -0.55 8.53 8.56 2b3oA1 ASN 381 HA 0.07 0.12 0.58 -0.75 4.76 4.78 2b3oA1 ASN 381 HB2 0.14 0.15 -0.14 -0.04 2.88 2.99 2b3oA1 ASN 381 HB3 0.08 -0.01 -0.19 -0.04 2.79 2.63 2b3oA1 ASN 381 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.84 2b3oA1 ASN 381 HD22 0.17 0.23 -0.08 -0.04 7.74 8.02 2b3oA1 CYS 382 H 0.07 0.44 0.26 -0.55 8.50 8.72 2b3oA1 CYS 382 HA 0.04 0.03 0.46 -0.75 4.58 4.35 2b3oA1 CYS 382 HB2 0.09 0.19 0.08 -0.04 2.97 3.30 2b3oA1 CYS 382 HB3 0.07 -0.06 0.17 -0.04 2.97 3.11 2b3oA1 GLY 383 H -0.01 0.08 -0.47 -0.55 8.43 7.48 2b3oA1 GLY 383 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.76 2b3oA1 GLY 383 HA3 -0.03 0.17 0.65 -0.51 4.01 4.29 2b3oA1 GLU 384 H -0.31 0.23 0.20 -0.55 8.60 8.18 2b3oA1 GLU 384 HA -0.19 0.32 1.06 -0.75 4.29 4.73 2b3oA1 GLU 384 HB2 -0.15 -0.03 0.08 -0.04 2.09 1.95 2b3oA1 GLU 384 HB3 -0.14 0.01 -0.06 -0.04 1.99 1.76 2b3oA1 GLU 384 HG2 -0.13 0.12 -0.13 -0.04 2.34 2.17 2b3oA1 GLU 384 HG3 -0.08 -0.10 -0.26 -0.04 2.34 1.86 2b3oA1 HIS 385 H -0.10 0.68 0.37 -0.55 8.41 8.82 2b3oA1 HIS 385 HA -0.10 0.14 1.02 -0.75 4.63 4.94 2b3oA1 HIS 385 HB2 -0.18 -0.01 0.13 -0.04 3.26 3.16 2b3oA1 HIS 385 HB3 -0.12 0.02 0.03 -0.04 3.20 3.09 2b3oA1 HIS 385 HD2 -0.28 0.09 -0.16 -0.04 6.97 6.57 2b3oA1 HIS 385 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.61 2b3oA1 ASP 386 H -0.05 0.17 0.19 -0.55 8.40 8.16 2b3oA1 ASP 386 HA -0.13 0.30 1.45 -0.75 4.63 5.49 2b3oA1 ASP 386 HB2 -0.07 -0.03 0.06 -0.04 2.71 2.62 2b3oA1 ASP 386 HB3 -0.09 0.11 -0.08 -0.04 2.70 2.60 2b3oA1 THR 387 H -0.26 0.69 0.38 -0.55 8.28 8.54 2b3oA1 THR 387 HA -0.16 0.17 0.79 -0.75 4.39 4.43 2b3oA1 THR 387 HB -0.84 -0.09 0.13 -0.04 4.32 3.47 2b3oA1 THR 387 HG23 -0.12 -0.09 0.12 -0.04 1.22 1.09 2b3oA1 THR 388 H -0.09 0.14 0.16 -0.55 8.28 7.95 2b3oA1 THR 388 HA -0.07 0.15 0.47 -0.75 4.39 4.19 2b3oA1 THR 388 HB -0.04 0.04 0.02 -0.04 4.32 4.30 2b3oA1 THR 388 HG23 -0.03 0.02 0.05 -0.04 1.22 1.21 2b3oA1 GLU 389 H -0.08 -0.00 -0.09 -0.55 8.60 7.88 2b3oA1 GLU 389 HA -0.18 0.18 0.54 -0.75 4.29 4.07 2b3oA1 GLU 389 HB2 0.25 0.07 -0.07 -0.04 2.09 2.30 2b3oA1 GLU 389 HB3 -0.21 -0.07 0.02 -0.04 1.99 1.69 2b3oA1 GLU 389 HG2 0.07 -0.03 0.07 -0.04 2.34 2.41 2b3oA1 GLU 389 HG3 0.18 -0.03 0.03 -0.04 2.34 2.48 2b3oA1 TYR 390 H -0.34 0.08 -0.14 -0.55 8.29 7.34 2b3oA1 TYR 390 HA -0.17 0.15 0.60 -0.75 4.56 4.40 2b3oA1 TYR 390 HB2 0.08 0.23 -0.07 -0.04 3.06 3.26 2b3oA1 TYR 390 HB3 -0.38 -0.10 -0.20 -0.04 2.98 2.25 2b3oA1 TYR 390 HD2 0.21 0.01 -0.34 -0.04 7.15 6.99 2b3oA1 TYR 390 HE2 0.31 0.02 -0.14 -0.04 6.85 6.99 2b3oA1 LYS 391 H 0.20 0.57 0.29 -0.55 8.42 8.93 2b3oA1 LYS 391 HA -0.05 0.28 1.08 -0.75 4.32 4.87 2b3oA1 LYS 391 HB2 -0.03 -0.01 -0.07 -0.04 1.87 1.71 2b3oA1 LYS 391 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2b3oA1 LYS 391 HG2 -0.08 0.02 -0.34 -0.04 1.46 1.02 2b3oA1 LYS 391 HG3 -0.08 -0.01 -0.13 -0.04 1.46 1.21 2b3oA1 LYS 391 HD2 -0.10 -0.01 -0.11 -0.04 1.69 1.43 2b3oA1 LYS 391 HD3 -0.10 -0.02 -0.12 -0.04 1.68 1.40 2b3oA1 LYS 391 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.86 2b3oA1 LYS 391 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 2b3oA1 LEU 392 H -0.04 0.65 0.37 -0.55 8.37 8.81 2b3oA1 LEU 392 HA -0.21 0.42 1.16 -0.75 4.35 4.98 2b3oA1 LEU 392 HB2 -0.15 -0.03 -0.05 -0.04 1.64 1.37 2b3oA1 LEU 392 HB3 -0.14 -0.04 0.16 -0.04 1.64 1.58 2b3oA1 LEU 392 HG -0.77 0.00 -0.13 -0.04 1.64 0.70 2b3oA1 LEU 392 HD13 -0.71 -0.02 -0.16 -0.04 0.93 -0.01 2b3oA1 LEU 392 HD23 -0.70 0.04 -0.33 -0.04 0.89 -0.13 2b3oA1 ARG 393 H -0.15 0.59 0.31 -0.55 8.46 8.66 2b3oA1 ARG 393 HA -0.14 0.29 1.12 -0.75 4.34 4.85 2b3oA1 ARG 393 HB2 -0.18 -0.04 0.19 -0.04 1.90 1.83 2b3oA1 ARG 393 HB3 -0.17 0.04 -0.01 -0.04 1.80 1.61 2b3oA1 ARG 393 HG2 -0.20 0.01 -0.04 -0.04 1.67 1.41 2b3oA1 ARG 393 HG3 -0.25 -0.05 -0.14 -0.04 1.67 1.19 2b3oA1 ARG 393 HD2 -1.09 -0.00 -0.07 -0.04 3.22 2.03 2b3oA1 ARG 393 HD3 -0.37 0.03 -0.07 -0.04 3.22 2.77 2b3oA1 THR 394 H -0.11 0.41 0.11 -0.55 8.28 8.14 2b3oA1 THR 394 HA -0.11 0.09 0.69 -0.75 4.39 4.30 2b3oA1 THR 394 HB 0.18 0.07 -0.03 -0.04 4.32 4.50 2b3oA1 THR 394 HG23 -0.82 -0.00 -0.10 -0.04 1.22 0.25 2b3oA1 LEU 395 H 0.29 0.57 0.41 -0.55 8.37 9.10 2b3oA1 LEU 395 HA 0.12 0.09 0.99 -0.75 4.35 4.80 2b3oA1 LEU 395 HB2 0.28 0.22 0.17 -0.04 1.64 2.27 2b3oA1 LEU 395 HB3 0.19 -0.01 -0.04 -0.04 1.64 1.74 2b3oA1 LEU 395 HG 0.16 -0.02 -0.14 -0.04 1.64 1.60 2b3oA1 LEU 395 HD13 0.03 0.00 -0.23 -0.04 0.93 0.69 2b3oA1 LEU 395 HD23 0.42 -0.01 -0.10 -0.04 0.89 1.16 2b3oA1 GLN 396 H 0.09 0.49 0.42 -0.55 8.47 8.92 2b3oA1 GLN 396 HA 0.12 0.26 0.99 -0.75 4.36 4.99 2b3oA1 GLN 396 HB2 0.08 -0.04 0.10 -0.04 2.15 2.25 2b3oA1 GLN 396 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 2b3oA1 GLN 396 HG2 0.09 0.04 -0.06 -0.04 2.40 2.42 2b3oA1 GLN 396 HG3 0.12 0.05 -0.08 -0.04 2.39 2.44 2b3oA1 GLN 396 HE21 0.08 -0.03 -0.05 -0.04 6.97 6.93 2b3oA1 GLN 396 HE22 0.11 0.02 -0.08 -0.04 7.69 7.70 2b3oA1 VAL 397 H 0.12 0.79 0.39 -0.55 8.24 9.00 2b3oA1 VAL 397 HA -0.07 0.37 1.32 -0.75 4.13 5.00 2b3oA1 VAL 397 HB 0.21 0.04 -0.04 -0.04 2.12 2.29 2b3oA1 VAL 397 HG13 -0.28 -0.00 -0.13 -0.04 0.97 0.52 2b3oA1 VAL 397 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.62 2b3oA1 SER 398 H -0.15 0.57 0.33 -0.55 8.46 8.67 2b3oA1 SER 398 HA -0.29 0.23 0.49 -0.75 4.49 4.16 2b3oA1 SER 398 HB2 -0.00 -0.02 -0.43 -0.04 3.95 3.46 2b3oA1 SER 398 HB3 -0.07 -0.06 -0.19 -0.04 3.93 3.57 2b3oA1 PRO 399 HA -0.43 0.21 0.69 -0.51 4.44 4.40 2b3oA1 PRO 399 HB2 -0.29 -0.09 -0.02 -0.04 2.28 1.84 2b3oA1 PRO 399 HB3 -0.56 0.11 0.12 -0.04 2.02 1.64 2b3oA1 PRO 399 HG2 -0.13 -0.03 0.02 -0.04 2.03 1.85 2b3oA1 PRO 399 HG3 -0.10 0.09 0.04 -0.04 2.03 2.02 2b3oA1 PRO 399 HD2 -0.20 0.14 0.13 -0.04 3.68 3.71 2b3oA1 PRO 399 HD3 -1.17 0.19 0.09 -0.04 3.65 2.72 2b3oA1 LEU 400 H -0.26 0.25 -0.10 -0.55 8.37 7.72 2b3oA1 LEU 400 HA -0.11 0.07 0.27 -0.75 4.35 3.83 2b3oA1 LEU 400 HB2 -0.15 -0.03 0.02 -0.04 1.64 1.44 2b3oA1 LEU 400 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 2b3oA1 LEU 400 HG -0.15 -0.04 -0.25 -0.04 1.64 1.16 2b3oA1 LEU 400 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 2b3oA1 LEU 400 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 2b3oA1 ASP 401 H -0.16 0.13 -0.28 -0.55 8.40 7.54 2b3oA1 ASP 401 HA -0.07 0.06 0.34 -0.75 4.63 4.21 2b3oA1 ASP 401 HB2 -0.06 0.01 0.16 -0.04 2.71 2.79 2b3oA1 ASP 401 HB3 -0.09 -0.03 0.07 -0.04 2.70 2.61 2b3oA1 ASN 402 H -0.08 0.38 -1.09 -0.55 8.53 7.20 2b3oA1 ASN 402 HA -0.02 0.00 0.34 -0.75 4.76 4.33 2b3oA1 ASN 402 HB2 -0.02 0.28 0.01 -0.04 2.88 3.12 2b3oA1 ASN 402 HB3 -0.03 0.01 -0.04 -0.04 2.79 2.69 2b3oA1 ASN 402 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 2b3oA1 ASN 402 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 2b3oA1 GLY 403 H -0.04 0.22 0.08 -0.55 8.43 8.15 2b3oA1 GLY 403 HA2 -0.04 0.09 0.19 -0.51 4.01 3.74 2b3oA1 GLY 403 HA3 -0.03 0.02 0.33 -0.51 4.01 3.83 2b3oA1 ASP 404 H 0.00 0.24 -0.83 -0.55 8.40 7.27 2b3oA1 ASP 404 HA 0.02 0.21 0.93 -0.75 4.63 5.03 2b3oA1 ASP 404 HB2 0.01 -0.04 -0.05 -0.04 2.71 2.59 2b3oA1 ASP 404 HB3 0.02 0.03 0.09 -0.04 2.70 2.81 2b3oA1 LEU 405 H 0.03 0.46 0.11 -0.55 8.37 8.42 2b3oA1 LEU 405 HA 0.10 0.18 0.77 -0.75 4.35 4.65 2b3oA1 LEU 405 HB2 0.09 -0.07 0.10 -0.04 1.64 1.72 2b3oA1 LEU 405 HB3 0.10 0.05 0.19 -0.04 1.64 1.94 2b3oA1 LEU 405 HG 0.45 0.02 0.17 -0.04 1.64 2.24 2b3oA1 LEU 405 HD13 0.14 0.02 0.06 -0.04 0.93 1.11 2b3oA1 LEU 405 HD23 0.24 -0.02 0.05 -0.04 0.89 1.11 2b3oA1 ILE 406 H 0.07 0.02 -0.60 -0.55 8.25 7.19 2b3oA1 ILE 406 HA 0.10 0.10 0.28 -0.75 4.18 3.91 2b3oA1 ILE 406 HB 0.07 -0.01 -0.03 -0.04 1.89 1.87 2b3oA1 ILE 406 HG12 0.03 0.00 -0.11 -0.04 1.49 1.37 2b3oA1 ILE 406 HG13 0.04 -0.11 -0.18 -0.04 1.21 0.93 2b3oA1 ILE 406 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.75 2b3oA1 ILE 406 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2b3oA1 ARG 407 H 0.22 0.75 0.45 -0.55 8.46 9.33 2b3oA1 ARG 407 HA 0.11 0.13 0.95 -0.75 4.34 4.78 2b3oA1 ARG 407 HB2 0.38 0.09 0.02 -0.04 1.90 2.35 2b3oA1 ARG 407 HB3 0.42 -0.07 0.06 -0.04 1.80 2.17 2b3oA1 ARG 407 HG2 0.01 0.07 -0.00 -0.04 1.67 1.71 2b3oA1 ARG 407 HG3 -0.01 0.00 0.10 -0.04 1.67 1.72 2b3oA1 ARG 407 HD2 -0.25 -0.02 -0.09 -0.04 3.22 2.81 2b3oA1 ARG 407 HD3 -0.23 0.06 -0.04 -0.04 3.22 2.97 2b3oA1 GLU 408 H 0.03 0.18 0.17 -0.55 8.60 8.43 2b3oA1 GLU 408 HA 0.11 0.16 0.90 -0.75 4.29 4.71 2b3oA1 GLU 408 HB2 -0.08 0.01 0.17 -0.04 2.09 2.15 2b3oA1 GLU 408 HB3 -0.15 0.00 -0.05 -0.04 1.99 1.76 2b3oA1 GLU 408 HG2 0.13 0.05 0.01 -0.04 2.34 2.49 2b3oA1 GLU 408 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 2b3oA1 ILE 409 H 0.21 0.55 0.24 -0.55 8.25 8.70 2b3oA1 ILE 409 HA 0.10 0.40 0.98 -0.75 4.18 4.91 2b3oA1 ILE 409 HB 0.31 -0.13 -0.04 -0.04 1.89 1.99 2b3oA1 ILE 409 HG12 0.12 0.23 -0.16 -0.04 1.49 1.65 2b3oA1 ILE 409 HG13 0.22 -0.06 -0.51 -0.04 1.21 0.81 2b3oA1 ILE 409 HG23 0.28 -0.04 -0.40 -0.04 0.93 0.73 2b3oA1 ILE 409 HD13 0.33 -0.03 -0.19 -0.04 0.88 0.95 2b3oA1 TRP 410 H 0.26 0.67 0.34 -0.55 7.97 8.69 2b3oA1 TRP 410 HA 0.03 0.13 1.12 -0.75 4.62 5.15 2b3oA1 TRP 410 HB2 0.11 0.06 0.14 -0.04 3.23 3.51 2b3oA1 TRP 410 HB3 -0.11 -0.04 -0.07 -0.04 3.23 2.97 2b3oA1 TRP 410 HD1 0.05 0.09 -0.34 -0.04 7.22 6.98 2b3oA1 TRP 410 HE1 0.03 0.01 -0.09 -0.04 10.20 10.11 2b3oA1 TRP 410 HE3 0.17 -0.01 -0.09 -0.04 7.59 7.62 2b3oA1 TRP 410 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.33 2b3oA1 TRP 410 HZ3 0.07 -0.01 -0.08 -0.04 7.13 7.07 2b3oA1 TRP 410 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.08 2b3oA1 HIS 411 H 0.13 0.70 0.39 -0.55 8.41 9.08 2b3oA1 HIS 411 HA 0.12 0.16 0.83 -0.75 4.63 4.99 2b3oA1 HIS 411 HB2 0.05 0.05 0.07 -0.04 3.26 3.40 2b3oA1 HIS 411 HB3 -0.17 -0.12 0.28 -0.04 3.20 3.15 2b3oA1 HIS 411 HD2 0.26 0.03 -0.11 -0.04 6.97 7.10 2b3oA1 HIS 411 HE1 -0.59 -0.02 -0.14 -0.04 7.75 6.96 2b3oA1 TYR 412 H -0.01 1.08 0.48 -0.55 8.29 9.29 2b3oA1 TYR 412 HA 0.11 0.24 1.19 -0.75 4.56 5.35 2b3oA1 TYR 412 HB2 -0.20 0.07 0.24 -0.04 3.06 3.14 2b3oA1 TYR 412 HB3 -0.30 -0.09 0.01 -0.04 2.98 2.55 2b3oA1 TYR 412 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 2b3oA1 TYR 412 HE2 0.21 0.01 -0.13 -0.04 6.85 6.89 2b3oA1 GLN 413 H 0.22 0.68 0.29 -0.55 8.47 9.11 2b3oA1 GLN 413 HA 0.19 0.27 1.30 -0.75 4.36 5.36 2b3oA1 GLN 413 HB2 -0.02 -0.02 -0.06 -0.04 2.15 2.01 2b3oA1 GLN 413 HB3 0.05 -0.07 0.15 -0.04 2.02 2.12 2b3oA1 GLN 413 HG2 0.08 0.03 -0.48 -0.04 2.40 1.99 2b3oA1 GLN 413 HG3 0.10 0.05 -0.04 -0.04 2.39 2.46 2b3oA1 GLN 413 HE21 0.22 -0.16 0.02 -0.04 6.97 7.01 2b3oA1 GLN 413 HE22 0.14 0.47 0.11 -0.04 7.69 8.36 2b3oA1 TYR 414 H 0.18 0.71 0.31 -0.55 8.29 8.93 2b3oA1 TYR 414 HA -0.23 0.01 0.54 -0.75 4.56 4.12 2b3oA1 TYR 414 HB2 -0.90 0.06 0.11 -0.04 3.06 2.29 2b3oA1 TYR 414 HB3 -0.16 -0.03 0.06 -0.04 2.98 2.81 2b3oA1 TYR 414 HD2 -0.74 0.01 -0.12 -0.04 7.15 6.26 2b3oA1 TYR 414 HE2 -0.01 0.04 -0.21 -0.04 6.85 6.63 2b3oA1 LEU 415 H -0.53 0.76 0.46 -0.55 8.37 8.51 2b3oA1 LEU 415 HA 0.00 0.21 1.01 -0.75 4.35 4.81 2b3oA1 LEU 415 HB2 -0.10 0.08 -0.07 -0.04 1.64 1.51 2b3oA1 LEU 415 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.64 2b3oA1 LEU 415 HG -0.01 0.13 -0.30 -0.04 1.64 1.43 2b3oA1 LEU 415 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.71 2b3oA1 LEU 415 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 2b3oA1 SER 416 H -0.49 0.02 0.10 -0.55 8.46 7.54 2b3oA1 SER 416 HA -0.02 0.30 1.01 -0.75 4.49 5.03 2b3oA1 SER 416 HB2 -0.04 -0.09 -0.04 -0.04 3.95 3.74 2b3oA1 SER 416 HB3 -0.05 0.01 0.10 -0.04 3.93 3.95 2b3oA1 TRP 417 H 0.48 0.01 -0.12 -0.55 7.97 7.79 2b3oA1 TRP 417 HA 0.08 0.01 0.34 -0.75 4.62 4.30 2b3oA1 TRP 417 HB2 0.17 -0.05 0.02 -0.04 3.23 3.33 2b3oA1 TRP 417 HB3 0.03 0.02 -0.11 -0.04 3.23 3.14 2b3oA1 TRP 417 HD1 -0.08 0.47 -0.25 -0.04 7.22 7.32 2b3oA1 TRP 417 HE1 -0.18 0.20 0.08 -0.04 10.20 10.26 2b3oA1 TRP 417 HE3 -0.45 -0.03 -0.01 -0.04 7.59 7.07 2b3oA1 TRP 417 HZ2 -0.27 -0.07 0.03 -0.04 7.44 7.09 2b3oA1 TRP 417 HZ3 -0.27 0.00 -0.02 -0.04 7.13 6.81 2b3oA1 TRP 417 HH2 -0.09 -0.01 -0.01 -0.04 7.19 7.03 2b3oA1 PRO 418 HA 0.06 0.06 0.49 -0.51 4.44 4.54 2b3oA1 PRO 418 HB2 -0.01 0.18 -0.26 -0.04 2.28 2.14 2b3oA1 PRO 418 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 2b3oA1 PRO 418 HG2 -0.25 0.21 -0.40 -0.04 2.03 1.54 2b3oA1 PRO 418 HG3 -0.13 0.04 -0.03 -0.04 2.03 1.87 2b3oA1 PRO 418 HD2 -0.83 0.04 -0.13 -0.04 3.68 2.71 2b3oA1 PRO 418 HD3 -0.51 0.04 0.08 -0.04 3.65 3.22 2b3oA1 ASP 419 H 0.10 0.13 0.12 -0.55 8.40 8.21 2b3oA1 ASP 419 HA 0.10 0.05 0.30 -0.75 4.63 4.33 2b3oA1 ASP 419 HB2 0.14 0.00 -0.03 -0.04 2.71 2.78 2b3oA1 ASP 419 HB3 0.09 -0.01 0.06 -0.04 2.70 2.80 2b3oA1 HIS 420 H 0.16 0.07 -0.34 -0.55 8.41 7.75 2b3oA1 HIS 420 HA 0.01 0.19 0.90 -0.75 4.63 4.98 2b3oA1 HIS 420 HB2 0.00 -0.05 0.02 -0.04 3.26 3.20 2b3oA1 HIS 420 HB3 -0.01 -0.00 -0.08 -0.04 3.20 3.07 2b3oA1 HIS 420 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2b3oA1 HIS 420 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2b3oA1 GLY 421 H -0.04 0.26 0.18 -0.55 8.43 8.29 2b3oA1 GLY 421 HA2 -0.01 -0.11 0.30 -0.51 4.01 3.68 2b3oA1 GLY 421 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22 2b3oA1 VAL 422 H -0.17 0.25 0.20 -0.55 8.24 7.97 2b3oA1 VAL 422 HA -0.61 0.18 0.73 -0.75 4.13 3.68 2b3oA1 VAL 422 HB -1.12 0.01 0.06 -0.04 2.12 1.04 2b3oA1 VAL 422 HG13 -0.09 -0.01 -0.49 -0.04 0.97 0.34 2b3oA1 VAL 422 HG23 -0.30 0.08 -0.19 -0.04 0.95 0.49 2b3oA1 PRO 423 HA -0.37 0.04 0.46 -0.51 4.44 4.06 2b3oA1 PRO 423 HB2 -0.29 0.08 0.01 -0.04 2.28 2.04 2b3oA1 PRO 423 HB3 -0.23 -0.01 0.12 -0.04 2.02 1.85 2b3oA1 PRO 423 HG2 -1.16 -0.00 0.06 -0.04 2.03 0.89 2b3oA1 PRO 423 HG3 -0.98 0.05 0.06 -0.04 2.03 1.13 2b3oA1 PRO 423 HD2 -2.33 0.08 0.16 -0.04 3.68 1.54 2b3oA1 PRO 423 HD3 -2.73 0.15 0.19 -0.04 3.65 1.22 2b3oA1 SER 424 H -0.11 0.10 0.21 -0.55 8.46 8.11 2b3oA1 SER 424 HA -0.06 0.11 0.48 -0.75 4.49 4.27 2b3oA1 SER 424 HB2 -0.05 0.02 0.16 -0.04 3.95 4.05 2b3oA1 SER 424 HB3 -0.03 -0.06 0.14 -0.04 3.93 3.94 2b3oA1 GLU 425 H -0.00 0.05 -0.05 -0.55 8.60 8.05 2b3oA1 GLU 425 HA 0.04 0.30 0.83 -0.75 4.29 4.71 2b3oA1 GLU 425 HB2 0.03 -0.12 -0.01 -0.04 2.09 1.94 2b3oA1 GLU 425 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 2b3oA1 GLU 425 HG2 0.01 0.12 -0.11 -0.04 2.34 2.32 2b3oA1 GLU 425 HG3 0.00 -0.15 -0.32 -0.04 2.34 1.83 2b3oA1 PRO 426 HA 0.00 0.12 0.68 -0.51 4.44 4.73 2b3oA1 PRO 426 HB2 -0.22 0.04 0.03 -0.04 2.28 2.09 2b3oA1 PRO 426 HB3 -0.45 0.08 -0.05 -0.04 2.02 1.55 2b3oA1 PRO 426 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 2b3oA1 PRO 426 HG3 -0.10 0.21 -0.13 -0.04 2.03 1.97 2b3oA1 PRO 426 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 2b3oA1 PRO 426 HD3 -0.01 0.23 0.05 -0.04 3.65 3.88 2b3oA1 GLY 427 H 0.02 0.18 -0.09 -0.55 8.43 8.00 2b3oA1 GLY 427 HA2 0.05 0.12 0.31 -0.51 4.01 3.98 2b3oA1 GLY 427 HA3 0.05 0.10 0.26 -0.51 4.01 3.91 2b3oA1 GLY 428 H 0.09 0.14 -0.43 -0.55 8.43 7.69 2b3oA1 GLY 428 HA2 0.19 0.09 0.42 -0.51 4.01 4.20 2b3oA1 GLY 428 HA3 0.21 0.05 0.24 -0.51 4.01 4.01 2b3oA1 VAL 429 H 0.10 0.19 -0.11 -0.55 8.24 7.87 2b3oA1 VAL 429 HA 0.03 0.05 0.41 -0.75 4.13 3.86 2b3oA1 VAL 429 HB 0.06 0.09 0.08 -0.04 2.12 2.31 2b3oA1 VAL 429 HG13 0.12 0.01 -0.09 -0.04 0.97 0.96 2b3oA1 VAL 429 HG23 -0.20 -0.01 0.00 -0.04 0.95 0.70 2b3oA1 LEU 430 H 0.05 0.46 -0.25 -0.55 8.37 8.08 2b3oA1 LEU 430 HA 0.01 0.07 0.37 -0.75 4.35 4.05 2b3oA1 LEU 430 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 2b3oA1 LEU 430 HB3 0.10 0.04 -0.06 -0.04 1.64 1.68 2b3oA1 LEU 430 HG -0.06 0.01 -0.06 -0.04 1.64 1.48 2b3oA1 LEU 430 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 2b3oA1 LEU 430 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2b3oA1 SER 431 H 0.14 0.45 -0.21 -0.55 8.46 8.29 2b3oA1 SER 431 HA 0.12 0.06 0.38 -0.75 4.49 4.30 2b3oA1 SER 431 HB2 0.16 0.02 0.10 -0.04 3.95 4.19 2b3oA1 SER 431 HB3 0.26 0.06 0.17 -0.04 3.93 4.38 2b3oA1 PHE 432 H 0.26 0.41 -0.16 -0.55 8.34 8.29 2b3oA1 PHE 432 HA -0.49 -0.01 0.27 -0.75 4.62 3.64 2b3oA1 PHE 432 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 2b3oA1 PHE 432 HB3 -0.10 0.15 0.13 -0.04 3.06 3.20 2b3oA1 PHE 432 HD2 -0.86 -0.00 -0.10 -0.04 7.28 6.28 2b3oA1 PHE 432 HE2 0.03 -0.01 -0.22 -0.04 7.38 7.14 2b3oA1 PHE 432 HZ 0.11 0.21 -0.23 -0.04 7.32 7.37 2b3oA1 LEU 433 H 0.07 0.61 -0.19 -0.55 8.37 8.32 2b3oA1 LEU 433 HA -0.24 -0.03 0.28 -0.75 4.35 3.62 2b3oA1 LEU 433 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 2b3oA1 LEU 433 HB3 -0.09 0.02 -0.12 -0.04 1.64 1.41 2b3oA1 LEU 433 HG -0.08 0.01 -0.06 -0.04 1.64 1.47 2b3oA1 LEU 433 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 2b3oA1 LEU 433 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 2b3oA1 ASP 434 H 0.01 0.69 -0.13 -0.55 8.40 8.42 2b3oA1 ASP 434 HA 0.01 0.02 0.42 -0.75 4.63 4.33 2b3oA1 ASP 434 HB2 0.10 -0.02 0.09 -0.04 2.71 2.84 2b3oA1 ASP 434 HB3 0.07 0.06 0.23 -0.04 2.70 3.02 2b3oA1 GLN 435 H -0.02 0.65 -0.06 -0.55 8.47 8.49 2b3oA1 GLN 435 HA 0.04 -0.02 0.35 -0.75 4.36 3.98 2b3oA1 GLN 435 HB2 -0.12 0.17 0.12 -0.04 2.15 2.29 2b3oA1 GLN 435 HB3 0.08 -0.04 -0.09 -0.04 2.02 1.94 2b3oA1 GLN 435 HG2 0.12 0.03 0.01 -0.04 2.40 2.53 2b3oA1 GLN 435 HG3 0.27 -0.08 -0.08 -0.04 2.39 2.46 2b3oA1 GLN 435 HE21 0.10 0.01 -0.05 -0.04 6.97 6.99 2b3oA1 GLN 435 HE22 0.10 -0.01 -0.06 -0.04 7.69 7.68 2b3oA1 ILE 436 H -0.46 0.59 -0.08 -0.55 8.25 7.75 2b3oA1 ILE 436 HA -0.53 -0.01 0.34 -0.75 4.18 3.22 2b3oA1 ILE 436 HB -0.38 0.11 0.09 -0.04 1.89 1.67 2b3oA1 ILE 436 HG12 -0.97 -0.02 -0.06 -0.04 1.49 0.39 2b3oA1 ILE 436 HG13 -1.48 -0.01 0.00 -0.04 1.21 -0.33 2b3oA1 ILE 436 HG23 -0.21 -0.01 -0.17 -0.04 0.93 0.49 2b3oA1 ILE 436 HD13 -1.31 -0.03 -0.38 -0.04 0.88 -0.88 2b3oA1 ASN 437 H -0.13 0.61 -0.29 -0.55 8.53 8.17 2b3oA1 ASN 437 HA -0.06 -0.03 0.41 -0.75 4.76 4.33 2b3oA1 ASN 437 HB2 -0.03 0.21 0.24 -0.04 2.88 3.26 2b3oA1 ASN 437 HB3 -0.02 -0.05 0.00 -0.04 2.79 2.68 2b3oA1 ASN 437 HD21 -0.07 -0.07 -0.06 -0.04 7.03 6.79 2b3oA1 ASN 437 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 2b3oA1 GLN 438 H -0.01 0.58 0.05 -0.55 8.47 8.55 2b3oA1 GLN 438 HA 0.00 -0.00 0.40 -0.75 4.36 4.01 2b3oA1 GLN 438 HB2 0.05 0.09 0.14 -0.04 2.15 2.39 2b3oA1 GLN 438 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 2b3oA1 GLN 438 HG2 0.03 -0.01 0.03 -0.04 2.40 2.40 2b3oA1 GLN 438 HG3 0.03 0.07 0.04 -0.04 2.39 2.48 2b3oA1 GLN 438 HE21 0.05 -0.06 -0.06 -0.04 6.97 6.86 2b3oA1 GLN 438 HE22 0.05 0.02 -0.08 -0.04 7.69 7.63 2b3oA1 ARG 439 H 0.03 0.52 -0.35 -0.55 8.46 8.10 2b3oA1 ARG 439 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 2b3oA1 ARG 439 HB2 0.21 0.07 0.09 -0.04 1.90 2.23 2b3oA1 ARG 439 HB3 0.07 0.06 0.06 -0.04 1.80 1.95 2b3oA1 ARG 439 HG2 0.33 -0.07 -0.04 -0.04 1.67 1.85 2b3oA1 ARG 439 HG3 0.39 -0.05 -0.06 -0.04 1.67 1.91 2b3oA1 ARG 439 HD2 -0.38 0.02 -0.14 -0.04 3.22 2.68 2b3oA1 ARG 439 HD3 -0.22 0.06 -0.08 -0.04 3.22 2.94 2b3oA1 GLN 440 H -0.04 0.49 0.01 -0.55 8.47 8.39 2b3oA1 GLN 440 HA -0.07 0.00 0.38 -0.75 4.36 3.91 2b3oA1 GLN 440 HB2 -0.06 -0.02 0.13 -0.04 2.15 2.16 2b3oA1 GLN 440 HB3 -0.06 0.05 0.18 -0.04 2.02 2.14 2b3oA1 GLN 440 HG2 -0.10 -0.11 0.01 -0.04 2.40 2.17 2b3oA1 GLN 440 HG3 -0.08 0.04 -0.11 -0.04 2.39 2.20 2b3oA1 GLN 440 HE21 -0.08 0.57 -0.01 -0.04 6.97 7.40 2b3oA1 GLN 440 HE22 -0.10 -0.08 -0.02 -0.04 7.69 7.45 2b3oA1 GLU 441 H -0.05 0.64 -0.10 -0.55 8.60 8.55 2b3oA1 GLU 441 HA -0.06 0.01 0.38 -0.75 4.29 3.86 2b3oA1 GLU 441 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2b3oA1 GLU 441 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.88 2b3oA1 GLU 441 HG2 -0.04 -0.10 0.02 -0.04 2.34 2.18 2b3oA1 GLU 441 HG3 -0.03 0.70 0.10 -0.04 2.34 3.07 2b3oA1 SER 442 H -0.05 0.59 -0.15 -0.55 8.46 8.30 2b3oA1 SER 442 HA -0.06 -0.05 0.39 -0.75 4.49 4.02 2b3oA1 SER 442 HB2 -0.05 -0.14 0.13 -0.04 3.95 3.84 2b3oA1 SER 442 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 2b3oA1 LEU 443 H -0.10 0.40 -0.67 -0.55 8.37 7.46 2b3oA1 LEU 443 HA -0.12 0.16 0.97 -0.75 4.35 4.61 2b3oA1 LEU 443 HB2 -0.12 0.13 0.12 -0.04 1.64 1.73 2b3oA1 LEU 443 HB3 -0.12 0.00 -0.13 -0.04 1.64 1.36 2b3oA1 LEU 443 HG -0.19 0.14 -0.11 -0.04 1.64 1.44 2b3oA1 LEU 443 HD13 -0.21 -0.04 -0.07 -0.04 0.93 0.57 2b3oA1 LEU 443 HD23 -0.19 0.00 -0.03 -0.04 0.89 0.64 2b3oA1 PRO 444 HA -0.32 -0.00 0.53 -0.51 4.44 4.14 2b3oA1 PRO 444 HB2 -0.07 -0.01 0.08 -0.04 2.28 2.24 2b3oA1 PRO 444 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 2b3oA1 PRO 444 HG2 -0.05 0.06 0.20 -0.04 2.03 2.20 2b3oA1 PRO 444 HG3 -0.05 -0.02 0.13 -0.04 2.03 2.04 2b3oA1 PRO 444 HD2 -0.10 0.07 0.23 -0.04 3.68 3.83 2b3oA1 PRO 444 HD3 -0.10 0.20 0.26 -0.04 3.65 3.97 2b3oA1 HIS 445 H -0.42 0.13 0.22 -0.55 8.41 7.80 2b3oA1 HIS 445 HA -0.06 0.01 0.38 -0.75 4.63 4.20 2b3oA1 HIS 445 HB2 -0.07 0.12 0.12 -0.04 3.26 3.40 2b3oA1 HIS 445 HB3 -0.06 -0.01 0.10 -0.04 3.20 3.18 2b3oA1 HIS 445 HD2 -0.04 0.05 -0.16 -0.04 6.97 6.78 2b3oA1 HIS 445 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 2b3oA1 ALA 446 H -0.06 0.14 0.03 -0.55 8.40 7.96 2b3oA1 ALA 446 HA -0.07 0.24 0.93 -0.75 4.34 4.68 2b3oA1 ALA 446 HB3 -0.08 -0.03 0.04 -0.04 1.41 1.29 2b3oA1 GLY 447 H -0.08 0.68 0.21 -0.55 8.43 8.68 2b3oA1 GLY 447 HA2 -0.07 0.01 0.46 -0.51 4.01 3.90 2b3oA1 GLY 447 HA3 -0.07 0.31 0.23 -0.51 4.01 3.97 2b3oA1 PRO 448 HA -0.12 0.11 0.54 -0.51 4.44 4.46 2b3oA1 PRO 448 HB2 0.01 -0.06 -0.25 -0.04 2.28 1.94 2b3oA1 PRO 448 HB3 -0.03 -0.03 -0.11 -0.04 2.02 1.81 2b3oA1 PRO 448 HG2 0.01 -0.03 -0.10 -0.04 2.03 1.87 2b3oA1 PRO 448 HG3 0.10 0.01 -0.06 -0.04 2.03 2.04 2b3oA1 PRO 448 HD2 -0.03 0.30 0.17 -0.04 3.68 4.08 2b3oA1 PRO 448 HD3 -0.04 0.10 0.15 -0.04 3.65 3.82 2b3oA1 ILE 449 H -0.12 0.40 0.39 -0.55 8.25 8.37 2b3oA1 ILE 449 HA -0.00 0.15 0.73 -0.75 4.18 4.30 2b3oA1 ILE 449 HB 0.15 -0.08 0.10 -0.04 1.89 2.03 2b3oA1 ILE 449 HG12 -0.04 0.03 0.03 -0.04 1.49 1.47 2b3oA1 ILE 449 HG13 -0.12 0.06 0.13 -0.04 1.21 1.24 2b3oA1 ILE 449 HG23 0.05 -0.00 -0.22 -0.04 0.93 0.72 2b3oA1 ILE 449 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2b3oA1 ILE 450 H 0.02 0.54 0.35 -0.55 8.25 8.61 2b3oA1 ILE 450 HA 0.01 0.22 0.88 -0.75 4.18 4.55 2b3oA1 ILE 450 HB -0.02 -0.05 0.20 -0.04 1.89 1.98 2b3oA1 ILE 450 HG12 -0.06 0.02 -0.12 -0.04 1.49 1.28 2b3oA1 ILE 450 HG13 -0.06 0.09 -0.08 -0.04 1.21 1.11 2b3oA1 ILE 450 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 2b3oA1 ILE 450 HD13 -0.25 -0.01 -0.15 -0.04 0.88 0.43 2b3oA1 VAL 451 H 0.03 0.82 0.44 -0.55 8.24 8.98 2b3oA1 VAL 451 HA 0.09 0.28 1.23 -0.75 4.13 4.98 2b3oA1 VAL 451 HB 0.00 -0.05 0.11 -0.04 2.12 2.15 2b3oA1 VAL 451 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 2b3oA1 VAL 451 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 2b3oA1 HIS 452 H 0.36 0.74 0.42 -0.55 8.41 9.38 2b3oA1 HIS 452 HA -0.05 0.06 0.71 -0.75 4.63 4.59 2b3oA1 HIS 452 HB2 -0.09 0.22 -0.13 -0.04 3.26 3.22 2b3oA1 HIS 452 HB3 -0.06 -0.07 -0.21 -0.04 3.20 2.81 2b3oA1 HIS 452 HD2 -0.43 0.37 0.04 -0.04 6.97 6.91 2b3oA1 HIS 452 HE1 0.29 -0.09 -0.22 -0.04 7.75 7.68 2b3oA1 CYS 453 H -0.04 0.24 -0.11 -0.55 8.50 8.04 2b3oA1 CYS 453 HA -0.21 0.15 0.54 -0.75 4.58 4.32 2b3oA1 CYS 453 HB2 -0.17 0.11 0.03 -0.04 2.97 2.90 2b3oA1 CYS 453 HB3 -0.17 0.10 -0.06 -0.04 2.97 2.80 2b3oA1 SER 454 H -0.05 -0.21 0.19 -0.55 8.46 7.84 2b3oA1 SER 454 HA 0.02 0.69 1.11 -0.75 4.49 5.55 2b3oA1 SER 454 HB2 0.21 0.12 0.14 -0.04 3.95 4.38 2b3oA1 SER 454 HB3 0.03 0.08 0.09 -0.04 3.93 4.08 2b3oA1 ALA 455 H 0.09 -0.02 0.27 -0.55 8.40 8.18 2b3oA1 ALA 455 HA 0.21 0.20 0.82 -0.75 4.34 4.82 2b3oA1 ALA 455 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2b3oA1 GLY 456 H -0.01 -0.26 0.10 -0.55 8.43 7.71 2b3oA1 GLY 456 HA2 -0.03 -0.10 0.27 -0.51 4.01 3.64 2b3oA1 GLY 456 HA3 -0.01 0.43 0.21 -0.51 4.01 4.13 2b3oA1 ILE 457 H -0.04 -0.20 0.00 -0.55 8.25 7.47 2b3oA1 ILE 457 HA -0.02 0.34 0.91 -0.75 4.18 4.66 2b3oA1 ILE 457 HB 0.01 0.02 -0.06 -0.04 1.89 1.82 2b3oA1 ILE 457 HG12 -0.00 -0.18 0.00 -0.04 1.49 1.26 2b3oA1 ILE 457 HG13 -0.01 -0.06 -0.24 -0.04 1.21 0.86 2b3oA1 ILE 457 HG23 -0.02 0.06 -0.37 -0.04 0.93 0.56 2b3oA1 ILE 457 HD13 0.05 0.05 -0.02 -0.04 0.88 0.92 2b3oA1 GLY 458 H -0.09 -0.03 0.16 -0.55 8.43 7.93 2b3oA1 GLY 458 HA2 -0.04 0.03 0.75 -0.51 4.01 4.24 2b3oA1 GLY 458 HA3 -0.11 0.35 0.50 -0.51 4.01 4.24 2b3oA1 ARG 459 H -0.27 0.18 0.15 -0.55 8.46 7.97 2b3oA1 ARG 459 HA -0.38 0.10 0.42 -0.75 4.34 3.73 2b3oA1 ARG 459 HB2 -0.48 -0.11 0.10 -0.04 1.90 1.37 2b3oA1 ARG 459 HB3 -0.92 0.12 0.01 -0.04 1.80 0.97 2b3oA1 ARG 459 HG2 -1.84 0.05 0.06 -0.04 1.67 -0.10 2b3oA1 ARG 459 HG3 -0.62 -0.10 0.08 -0.04 1.67 0.99 2b3oA1 ARG 459 HD2 -0.61 -0.10 0.02 -0.04 3.22 2.49 2b3oA1 ARG 459 HD3 -1.41 0.20 0.08 -0.04 3.22 2.05 2b3oA1 THR 460 H -0.16 -0.06 -0.37 -0.55 8.28 7.14 2b3oA1 THR 460 HA -0.09 0.14 0.27 -0.75 4.39 3.96 2b3oA1 THR 460 HB -0.03 0.13 -0.25 -0.04 4.32 4.13 2b3oA1 THR 460 HG23 -0.07 -0.03 -0.22 -0.04 1.22 0.86 2b3oA1 GLY 461 H -0.06 -0.05 -0.78 -0.55 8.43 6.99 2b3oA1 GLY 461 HA2 -0.04 0.13 0.33 -0.51 4.01 3.92 2b3oA1 GLY 461 HA3 -0.01 0.06 0.24 -0.51 4.01 3.80 2b3oA1 THR 462 H -0.02 0.64 -0.12 -0.55 8.28 8.22 2b3oA1 THR 462 HA 0.05 0.01 0.26 -0.75 4.39 3.95 2b3oA1 THR 462 HB 0.12 0.11 0.12 -0.04 4.32 4.62 2b3oA1 THR 462 HG23 0.33 -0.00 -0.08 -0.04 1.22 1.42 2b3oA1 ILE 463 H -0.03 0.50 -0.28 -0.55 8.25 7.89 2b3oA1 ILE 463 HA 0.04 0.00 0.37 -0.75 4.18 3.84 2b3oA1 ILE 463 HB -0.04 0.05 0.05 -0.04 1.89 1.91 2b3oA1 ILE 463 HG12 -0.05 0.27 0.04 -0.04 1.49 1.71 2b3oA1 ILE 463 HG13 0.01 -0.03 -0.09 -0.04 1.21 1.07 2b3oA1 ILE 463 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 2b3oA1 ILE 463 HD13 0.23 -0.02 -0.07 -0.04 0.88 0.99 2b3oA1 ILE 464 H -0.13 0.60 -0.14 -0.55 8.25 8.03 2b3oA1 ILE 464 HA -0.43 0.05 0.34 -0.75 4.18 3.39 2b3oA1 ILE 464 HB -0.21 0.08 0.07 -0.04 1.89 1.79 2b3oA1 ILE 464 HG12 -0.52 -0.01 -0.07 -0.04 1.49 0.85 2b3oA1 ILE 464 HG13 -0.19 0.07 0.01 -0.04 1.21 1.06 2b3oA1 ILE 464 HG23 -0.72 -0.01 -0.21 -0.04 0.93 -0.05 2b3oA1 ILE 464 HD13 -0.14 -0.00 -0.13 -0.04 0.88 0.57 2b3oA1 VAL 465 H -0.10 0.54 -0.23 -0.55 8.24 7.90 2b3oA1 VAL 465 HA -0.09 0.06 0.35 -0.75 4.13 3.70 2b3oA1 VAL 465 HB -0.04 0.05 0.07 -0.04 2.12 2.16 2b3oA1 VAL 465 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.62 2b3oA1 VAL 465 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 2b3oA1 ILE 466 H -0.07 0.54 -0.08 -0.55 8.25 8.09 2b3oA1 ILE 466 HA -0.15 -0.04 0.28 -0.75 4.18 3.52 2b3oA1 ILE 466 HB -0.07 0.13 0.11 -0.04 1.89 2.02 2b3oA1 ILE 466 HG12 -0.14 -0.07 0.07 -0.04 1.49 1.31 2b3oA1 ILE 466 HG13 -0.03 0.27 0.14 -0.04 1.21 1.55 2b3oA1 ILE 466 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.53 2b3oA1 ILE 466 HD13 -0.05 -0.04 -0.12 -0.04 0.88 0.63 2b3oA1 ASP 467 H -0.13 0.49 -0.53 -0.55 8.40 7.69 2b3oA1 ASP 467 HA -0.14 0.01 0.34 -0.75 4.63 4.07 2b3oA1 ASP 467 HB2 -0.09 0.05 0.04 -0.04 2.71 2.67 2b3oA1 ASP 467 HB3 -0.11 0.11 0.03 -0.04 2.70 2.68 2b3oA1 MET 468 H -0.10 0.55 -0.08 -0.55 8.47 8.31 2b3oA1 MET 468 HA 0.05 0.05 0.52 -0.75 4.52 4.39 2b3oA1 MET 468 HB2 -0.04 0.01 0.15 -0.04 2.15 2.24 2b3oA1 MET 468 HB3 0.02 -0.07 0.03 -0.04 2.03 1.96 2b3oA1 MET 468 HG2 0.18 -0.02 -0.04 -0.04 2.63 2.71 2b3oA1 MET 468 HG3 -0.12 0.36 0.01 -0.04 2.56 2.77 2b3oA1 MET 468 HE3 -0.00 -0.02 -0.09 -0.04 2.10 1.95 2b3oA1 LEU 469 H -0.10 0.63 -0.06 -0.55 8.37 8.30 2b3oA1 LEU 469 HA -0.06 0.01 0.38 -0.75 4.35 3.93 2b3oA1 LEU 469 HB2 -0.15 0.12 0.02 -0.04 1.64 1.59 2b3oA1 LEU 469 HB3 -0.12 -0.03 -0.04 -0.04 1.64 1.41 2b3oA1 LEU 469 HG -0.08 -0.00 -0.07 -0.04 1.64 1.45 2b3oA1 LEU 469 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.55 2b3oA1 LEU 469 HD23 -0.08 0.00 -0.19 -0.04 0.89 0.58 2b3oA1 MET 470 H -0.20 0.33 -0.48 -0.55 8.47 7.58 2b3oA1 MET 470 HA -0.59 0.03 0.45 -0.75 4.52 3.65 2b3oA1 MET 470 HB2 -0.31 0.12 0.15 -0.04 2.15 2.06 2b3oA1 MET 470 HB3 -0.45 -0.01 -0.08 -0.04 2.03 1.45 2b3oA1 MET 470 HG2 -2.20 -0.03 -0.01 -0.04 2.63 0.35 2b3oA1 MET 470 HG3 -0.71 -0.01 -0.04 -0.04 2.56 1.75 2b3oA1 MET 470 HE3 -0.11 -0.01 -0.09 -0.04 2.10 1.85 2b3oA1 GLU 471 H -0.08 0.32 -0.29 -0.55 8.60 8.01 2b3oA1 GLU 471 HA 0.00 0.07 0.53 -0.75 4.29 4.14 2b3oA1 GLU 471 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 2b3oA1 GLU 471 HB3 0.00 0.05 0.23 -0.04 1.99 2.24 2b3oA1 GLU 471 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 2b3oA1 GLU 471 HG3 -0.00 0.01 0.07 -0.04 2.34 2.37 2b3oA1 ASN 472 H -0.01 0.48 0.07 -0.55 8.53 8.52 2b3oA1 ASN 472 HA 0.01 0.00 0.39 -0.75 4.76 4.40 2b3oA1 ASN 472 HB2 0.01 -0.03 0.07 -0.04 2.88 2.88 2b3oA1 ASN 472 HB3 0.00 -0.01 0.11 -0.04 2.79 2.86 2b3oA1 ASN 472 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.91 2b3oA1 ASN 472 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2b3oA1 ILE 473 H 0.03 0.23 -0.49 -0.55 8.25 7.47 2b3oA1 ILE 473 HA 0.05 0.09 0.26 -0.75 4.18 3.84 2b3oA1 ILE 473 HB 0.24 0.08 0.04 -0.04 1.89 2.20 2b3oA1 ILE 473 HG12 0.06 -0.02 -0.05 -0.04 1.49 1.44 2b3oA1 ILE 473 HG13 0.04 0.12 0.04 -0.04 1.21 1.37 2b3oA1 ILE 473 HG23 0.15 -0.02 -0.26 -0.04 0.93 0.77 2b3oA1 ILE 473 HD13 0.14 -0.05 -0.05 -0.04 0.88 0.88 2b3oA1 SER 474 H 0.12 0.28 -0.22 -0.55 8.46 8.09 2b3oA1 SER 474 HA 0.09 -0.04 0.42 -0.75 4.49 4.21 2b3oA1 SER 474 HB2 0.09 0.05 0.28 -0.04 3.95 4.33 2b3oA1 SER 474 HB3 0.07 -0.07 -0.05 -0.04 3.93 3.84 2b3oA1 THR 475 H 0.03 0.66 0.02 -0.55 8.28 8.45 2b3oA1 THR 475 HA 0.01 -0.01 0.58 -0.75 4.39 4.21 2b3oA1 THR 475 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 2b3oA1 THR 475 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.06 2b3oA1 LYS 476 H 0.02 0.32 0.13 -0.55 8.42 8.33 2b3oA1 LYS 476 HA 0.01 -0.01 0.59 -0.75 4.32 4.15 2b3oA1 LYS 476 HB2 0.01 0.16 0.07 -0.04 1.87 2.07 2b3oA1 LYS 476 HB3 0.01 -0.18 0.17 -0.04 1.79 1.74 2b3oA1 LYS 476 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 2b3oA1 LYS 476 HG3 0.01 0.03 0.17 -0.04 1.46 1.63 2b3oA1 LYS 476 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2b3oA1 LYS 476 HD3 0.01 -0.05 0.05 -0.04 1.68 1.64 2b3oA1 LYS 476 HE2 0.00 -0.02 0.05 -0.04 2.99 2.99 2b3oA1 LYS 476 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 2b3oA1 GLY 477 H 0.01 -0.08 0.07 -0.55 8.43 7.89 2b3oA1 GLY 477 HA2 0.01 0.41 0.63 -0.51 4.01 4.55 2b3oA1 GLY 477 HA3 0.01 -0.14 0.39 -0.51 4.01 3.76 2b3oA1 LEU 478 H 0.00 0.17 0.14 -0.55 8.37 8.13 2b3oA1 LEU 478 HA 0.02 0.18 0.60 -0.75 4.35 4.39 2b3oA1 LEU 478 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 2b3oA1 LEU 478 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 2b3oA1 LEU 478 HG -0.02 0.05 -0.02 -0.04 1.64 1.61 2b3oA1 LEU 478 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.83 2b3oA1 LEU 478 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2b3oA1 ASP 479 H 0.01 -0.02 -0.41 -0.55 8.40 7.43 2b3oA1 ASP 479 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2b3oA1 ASP 479 HB2 0.01 -0.03 0.02 -0.04 2.71 2.66 2b3oA1 ASP 479 HB3 0.01 0.01 0.13 -0.04 2.70 2.80 2b3oA1 CYS 480 H 0.01 0.25 -0.50 -0.55 8.50 7.72 2b3oA1 CYS 480 HA 0.01 0.09 0.55 -0.75 4.58 4.48 2b3oA1 CYS 480 HB2 0.01 -0.08 0.09 -0.04 2.97 2.95 2b3oA1 CYS 480 HB3 0.01 -0.07 -0.00 -0.04 2.97 2.87 2b3oA1 ASP 481 H 0.01 0.09 0.13 -0.55 8.40 8.09 2b3oA1 ASP 481 HA 0.01 0.24 0.64 -0.75 4.63 4.77 2b3oA1 ASP 481 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 2b3oA1 ASP 481 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 2b3oA1 ILE 482 H 0.01 0.55 0.17 -0.55 8.25 8.43 2b3oA1 ILE 482 HA -0.02 0.23 0.92 -0.75 4.18 4.55 2b3oA1 ILE 482 HB -0.02 -0.08 0.11 -0.04 1.89 1.85 2b3oA1 ILE 482 HG12 -0.00 0.06 -0.31 -0.04 1.49 1.20 2b3oA1 ILE 482 HG13 0.00 0.18 -0.38 -0.04 1.21 0.98 2b3oA1 ILE 482 HG23 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2b3oA1 ILE 482 HD13 0.01 0.04 0.03 -0.04 0.88 0.92 2b3oA1 ASP 483 H -0.01 0.25 -0.17 -0.55 8.40 7.93 2b3oA1 ASP 483 HA 0.00 0.11 0.71 -0.75 4.63 4.71 2b3oA1 ASP 483 HB2 0.02 0.11 0.06 -0.04 2.71 2.86 2b3oA1 ASP 483 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 2b3oA1 ILE 484 H -0.07 0.32 0.17 -0.55 8.25 8.12 2b3oA1 ILE 484 HA -0.09 0.11 0.33 -0.75 4.18 3.77 2b3oA1 ILE 484 HB -0.17 -0.05 0.13 -0.04 1.89 1.76 2b3oA1 ILE 484 HG12 -0.31 0.03 -0.07 -0.04 1.49 1.10 2b3oA1 ILE 484 HG13 -0.29 0.15 0.03 -0.04 1.21 1.06 2b3oA1 ILE 484 HG23 -0.24 0.01 -0.16 -0.04 0.93 0.49 2b3oA1 ILE 484 HD13 -1.22 -0.00 -0.05 -0.04 0.88 -0.43 2b3oA1 GLN 485 H 0.12 0.13 -0.04 -0.55 8.47 8.13 2b3oA1 GLN 485 HA 0.22 0.07 0.34 -0.75 4.36 4.24 2b3oA1 GLN 485 HB2 0.10 -0.04 0.06 -0.04 2.15 2.23 2b3oA1 GLN 485 HB3 0.10 0.11 -0.08 -0.04 2.02 2.10 2b3oA1 GLN 485 HG2 0.34 0.04 0.01 -0.04 2.40 2.75 2b3oA1 GLN 485 HG3 0.36 -0.09 0.04 -0.04 2.39 2.66 2b3oA1 GLN 485 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2b3oA1 GLN 485 HE22 0.13 0.03 0.03 -0.04 7.69 7.84 2b3oA1 LYS 486 H 0.05 0.07 -0.31 -0.55 8.42 7.67 2b3oA1 LYS 486 HA 0.04 0.09 0.35 -0.75 4.32 4.05 2b3oA1 LYS 486 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 2b3oA1 LYS 486 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 2b3oA1 LYS 486 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 2b3oA1 LYS 486 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 2b3oA1 LYS 486 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 2b3oA1 LYS 486 HD3 0.02 0.05 -0.02 -0.04 1.68 1.68 2b3oA1 LYS 486 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 2b3oA1 LYS 486 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 2b3oA1 THR 487 H 0.02 0.40 -0.34 -0.55 8.28 7.81 2b3oA1 THR 487 HA 0.02 0.03 0.41 -0.75 4.39 4.10 2b3oA1 THR 487 HB -0.01 0.08 0.12 -0.04 4.32 4.47 2b3oA1 THR 487 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.06 2b3oA1 ILE 488 H 0.06 0.59 -0.02 -0.55 8.25 8.32 2b3oA1 ILE 488 HA 0.06 0.01 0.40 -0.75 4.18 3.89 2b3oA1 ILE 488 HB 0.16 0.04 0.11 -0.04 1.89 2.16 2b3oA1 ILE 488 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 2b3oA1 ILE 488 HG13 0.05 0.09 -0.02 -0.04 1.21 1.29 2b3oA1 ILE 488 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 2b3oA1 ILE 488 HD13 0.20 -0.03 -0.10 -0.04 0.88 0.91 2b3oA1 GLN 489 H 0.07 0.66 -0.11 -0.55 8.47 8.54 2b3oA1 GLN 489 HA 0.05 0.03 0.41 -0.75 4.36 4.10 2b3oA1 GLN 489 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 2b3oA1 GLN 489 HB3 0.04 0.07 0.10 -0.04 2.02 2.18 2b3oA1 GLN 489 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 2b3oA1 GLN 489 HG3 0.03 0.01 -0.21 -0.04 2.39 2.18 2b3oA1 GLN 489 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.82 2b3oA1 GLN 489 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2b3oA1 MET 490 H 0.04 0.38 -0.40 -0.55 8.47 7.94 2b3oA1 MET 490 HA 0.05 0.04 0.40 -0.75 4.52 4.26 2b3oA1 MET 490 HB2 0.03 0.08 0.11 -0.04 2.15 2.32 2b3oA1 MET 490 HB3 0.04 0.14 0.19 -0.04 2.03 2.36 2b3oA1 MET 490 HG2 0.04 0.02 0.04 -0.04 2.63 2.68 2b3oA1 MET 490 HG3 0.03 -0.07 -0.06 -0.04 2.56 2.42 2b3oA1 MET 490 HE3 0.03 0.02 0.05 -0.04 2.10 2.16 2b3oA1 VAL 491 H 0.06 0.42 -0.11 -0.55 8.24 8.06 2b3oA1 VAL 491 HA 0.08 0.09 0.57 -0.75 4.13 4.12 2b3oA1 VAL 491 HB 0.04 -0.05 -0.02 -0.04 2.12 2.04 2b3oA1 VAL 491 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 2b3oA1 VAL 491 HG23 0.04 0.10 0.12 -0.04 0.95 1.17 2b3oA1 ARG 492 H 0.09 0.47 -0.18 -0.55 8.46 8.28 2b3oA1 ARG 492 HA 0.16 0.15 0.37 -0.75 4.34 4.27 2b3oA1 ARG 492 HB2 0.10 0.16 0.07 -0.04 1.90 2.18 2b3oA1 ARG 492 HB3 0.13 -0.14 0.03 -0.04 1.80 1.78 2b3oA1 ARG 492 HG2 0.10 -0.08 -0.14 -0.04 1.67 1.51 2b3oA1 ARG 492 HG3 0.09 0.20 0.09 -0.04 1.67 2.02 2b3oA1 ARG 492 HD2 0.07 -0.05 -0.15 -0.04 3.22 3.05 2b3oA1 ARG 492 HD3 0.06 -0.15 -0.06 -0.04 3.22 3.03 2b3oA1 ALA 493 H 0.13 0.24 -0.82 -0.55 8.40 7.42 2b3oA1 ALA 493 HA 0.21 0.01 0.47 -0.75 4.34 4.27 2b3oA1 ALA 493 HB3 0.07 0.07 0.06 -0.04 1.41 1.57 2b3oA1 GLN 494 H 0.21 0.51 -0.22 -0.55 8.47 8.41 2b3oA1 GLN 494 HA 0.25 0.10 0.82 -0.75 4.36 4.78 2b3oA1 GLN 494 HB2 0.12 0.01 0.13 -0.04 2.15 2.37 2b3oA1 GLN 494 HB3 0.11 0.11 0.20 -0.04 2.02 2.40 2b3oA1 GLN 494 HG2 0.12 -0.02 -0.06 -0.04 2.40 2.41 2b3oA1 GLN 494 HG3 0.11 0.14 0.17 -0.04 2.39 2.77 2b3oA1 GLN 494 HE21 0.08 0.64 0.30 -0.04 6.97 7.95 2b3oA1 GLN 494 HE22 0.07 0.07 0.04 -0.04 7.69 7.84 2b3oA1 ARG 495 H 0.32 0.36 -0.12 -0.55 8.46 8.47 2b3oA1 ARG 495 HA -0.28 -0.04 0.52 -0.75 4.34 3.79 2b3oA1 ARG 495 HB2 -0.00 0.09 -0.20 -0.04 1.90 1.75 2b3oA1 ARG 495 HB3 0.00 -0.07 -0.03 -0.04 1.80 1.66 2b3oA1 ARG 495 HG2 -0.14 0.08 -0.18 -0.04 1.67 1.39 2b3oA1 ARG 495 HG3 -0.18 -0.06 0.04 -0.04 1.67 1.42 2b3oA1 ARG 495 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.04 2b3oA1 ARG 495 HD3 -0.05 0.07 -0.10 -0.04 3.22 3.10 2b3oA1 SER 496 H -0.90 0.12 0.08 -0.55 8.46 7.21 2b3oA1 SER 496 HA 0.11 0.15 0.41 -0.75 4.49 4.40 2b3oA1 SER 496 HB2 -0.07 -0.12 -0.04 -0.04 3.95 3.67 2b3oA1 SER 496 HB3 -0.03 0.06 0.11 -0.04 3.93 4.03 2b3oA1 GLY 497 H 0.10 0.17 0.12 -0.55 8.43 8.28 2b3oA1 GLY 497 HA2 0.11 0.01 0.31 -0.51 4.01 3.92 2b3oA1 GLY 497 HA3 0.07 0.05 0.51 -0.51 4.01 4.13 2b3oA1 MET 498 H 0.04 0.33 -0.39 -0.55 8.47 7.90 2b3oA1 MET 498 HA 0.02 0.02 0.46 -0.75 4.52 4.27 2b3oA1 MET 498 HB2 0.08 -0.01 -0.06 -0.04 2.15 2.12 2b3oA1 MET 498 HB3 0.04 -0.08 -0.03 -0.04 2.03 1.92 2b3oA1 MET 498 HG2 0.04 0.33 -0.04 -0.04 2.63 2.92 2b3oA1 MET 498 HG3 0.06 0.05 -0.21 -0.04 2.56 2.41 2b3oA1 MET 498 HE3 -0.02 0.05 0.08 -0.04 2.10 2.17 2b3oA1 VAL 499 H 0.02 0.59 0.37 -0.55 8.24 8.68 2b3oA1 VAL 499 HA 0.06 -0.18 0.45 -0.75 4.13 3.71 2b3oA1 VAL 499 HB 0.16 0.41 0.53 -0.04 2.12 3.18 2b3oA1 VAL 499 HG13 0.19 -0.05 -0.19 -0.04 0.97 0.88 2b3oA1 VAL 499 HG23 0.06 -0.05 -0.41 -0.04 0.95 0.51 2b3oA1 GLN 500 H 0.04 -0.09 0.13 -0.55 8.47 8.01 2b3oA1 GLN 500 HA 0.12 0.38 0.66 -0.75 4.36 4.77 2b3oA1 GLN 500 HB2 -0.07 -0.07 0.09 -0.04 2.15 2.05 2b3oA1 GLN 500 HB3 -0.19 -0.07 -0.22 -0.04 2.02 1.50 2b3oA1 GLN 500 HG2 -0.02 -0.04 -0.34 -0.04 2.40 1.96 2b3oA1 GLN 500 HG3 -0.12 0.02 -0.31 -0.04 2.39 1.94 2b3oA1 GLN 500 HE21 0.19 0.56 0.11 -0.04 6.97 7.79 2b3oA1 GLN 500 HE22 0.09 0.22 -0.28 -0.04 7.69 7.68 2b3oA1 THR 501 H 0.03 0.03 0.09 -0.55 8.28 7.88 2b3oA1 THR 501 HA 0.24 0.33 0.93 -0.75 4.39 5.14 2b3oA1 THR 501 HB 0.09 -0.05 0.14 -0.04 4.32 4.46 2b3oA1 THR 501 HG23 -0.03 0.06 -0.18 -0.04 1.22 1.02 2b3oA1 GLU 502 H 0.05 0.20 0.17 -0.55 8.60 8.47 2b3oA1 GLU 502 HA -1.20 0.16 0.40 -0.75 4.29 2.90 2b3oA1 GLU 502 HB2 0.23 0.10 0.14 -0.04 2.09 2.52 2b3oA1 GLU 502 HB3 0.32 -0.06 0.18 -0.04 1.99 2.39 2b3oA1 GLU 502 HG2 0.08 -0.01 -0.17 -0.04 2.34 2.19 2b3oA1 GLU 502 HG3 0.46 0.02 -0.07 -0.04 2.34 2.71 2b3oA1 ALA 503 H -0.02 0.05 -0.29 -0.55 8.40 7.59 2b3oA1 ALA 503 HA -0.03 0.13 0.39 -0.75 4.34 4.08 2b3oA1 ALA 503 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.36 2b3oA1 GLN 504 H -0.03 0.25 -0.32 -0.55 8.47 7.82 2b3oA1 GLN 504 HA 0.10 0.15 0.54 -0.75 4.36 4.39 2b3oA1 GLN 504 HB2 0.06 0.11 0.03 -0.04 2.15 2.30 2b3oA1 GLN 504 HB3 0.13 0.05 0.02 -0.04 2.02 2.18 2b3oA1 GLN 504 HG2 0.15 0.13 -0.05 -0.04 2.40 2.58 2b3oA1 GLN 504 HG3 0.03 -0.13 -0.04 -0.04 2.39 2.22 2b3oA1 GLN 504 HE21 -0.08 -0.01 0.03 -0.04 6.97 6.87 2b3oA1 GLN 504 HE22 0.05 0.16 -0.02 -0.04 7.69 7.83 2b3oA1 TYR 505 H -0.04 0.27 -0.22 -0.55 8.29 7.76 2b3oA1 TYR 505 HA 0.03 0.09 0.27 -0.75 4.56 4.19 2b3oA1 TYR 505 HB2 -0.43 0.04 0.03 -0.04 3.06 2.65 2b3oA1 TYR 505 HB3 -0.27 0.12 0.12 -0.04 2.98 2.91 2b3oA1 TYR 505 HD2 0.10 0.02 -0.18 -0.04 7.15 7.05 2b3oA1 TYR 505 HE2 0.25 0.02 -0.10 -0.04 6.85 6.97 2b3oA1 LYS 506 H -0.06 0.46 -0.19 -0.55 8.42 8.08 2b3oA1 LYS 506 HA -0.84 0.05 0.39 -0.75 4.32 3.18 2b3oA1 LYS 506 HB2 -0.35 -0.01 0.06 -0.04 1.87 1.53 2b3oA1 LYS 506 HB3 -0.15 0.08 0.04 -0.04 1.79 1.72 2b3oA1 LYS 506 HG2 -0.25 0.00 -0.17 -0.04 1.46 1.01 2b3oA1 LYS 506 HG3 -1.02 -0.00 -0.00 -0.04 1.46 0.40 2b3oA1 LYS 506 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 2b3oA1 LYS 506 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 2b3oA1 LYS 506 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2b3oA1 LYS 506 HE3 -0.03 0.06 -0.06 -0.04 2.99 2.92 2b3oA1 PHE 507 H 0.07 0.22 -0.53 -0.55 8.34 7.55 2b3oA1 PHE 507 HA -0.12 0.02 0.28 -0.75 4.62 4.05 2b3oA1 PHE 507 HB2 -0.10 0.16 0.16 -0.04 3.15 3.34 2b3oA1 PHE 507 HB3 -0.05 0.10 0.14 -0.04 3.06 3.22 2b3oA1 PHE 507 HD2 -0.07 0.04 -0.10 -0.04 7.28 7.10 2b3oA1 PHE 507 HE2 -0.16 0.03 -0.23 -0.04 7.38 6.98 2b3oA1 PHE 507 HZ -0.32 -0.07 -0.00 -0.04 7.32 6.89 2b3oA1 ILE 508 H 0.01 0.63 -0.18 -0.55 8.25 8.17 2b3oA1 ILE 508 HA -0.18 0.02 0.40 -0.75 4.18 3.67 2b3oA1 ILE 508 HB -0.18 0.15 0.10 -0.04 1.89 1.92 2b3oA1 ILE 508 HG12 -0.02 0.02 0.05 -0.04 1.49 1.50 2b3oA1 ILE 508 HG13 0.05 0.14 0.05 -0.04 1.21 1.40 2b3oA1 ILE 508 HG23 -0.21 -0.01 -0.16 -0.04 0.93 0.51 2b3oA1 ILE 508 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.72 2b3oA1 TYR 509 H -0.02 0.36 -0.29 -0.55 8.29 7.78 2b3oA1 TYR 509 HA -0.10 0.00 0.35 -0.75 4.56 4.06 2b3oA1 TYR 509 HB2 -0.35 0.17 0.20 -0.04 3.06 3.04 2b3oA1 TYR 509 HB3 -0.00 -0.02 -0.10 -0.04 2.98 2.82 2b3oA1 TYR 509 HD2 -0.17 0.14 -0.01 -0.04 7.15 7.07 2b3oA1 TYR 509 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.66 2b3oA1 VAL 510 H -0.06 0.65 0.01 -0.55 8.24 8.29 2b3oA1 VAL 510 HA 0.01 0.02 0.36 -0.75 4.13 3.78 2b3oA1 VAL 510 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 2b3oA1 VAL 510 HG13 -0.03 0.07 -0.03 -0.04 0.97 0.94 2b3oA1 VAL 510 HG23 -0.15 0.02 -0.06 -0.04 0.95 0.72 2b3oA1 ALA 511 H -0.33 0.69 -0.25 -0.55 8.40 7.97 2b3oA1 ALA 511 HA -0.23 -0.06 0.40 -0.75 4.34 3.69 2b3oA1 ALA 511 HB3 -0.50 0.01 0.07 -0.04 1.41 0.95 2b3oA1 ILE 512 H -0.17 0.64 -0.04 -0.55 8.25 8.13 2b3oA1 ILE 512 HA -0.05 0.04 0.37 -0.75 4.18 3.79 2b3oA1 ILE 512 HB -0.15 0.07 0.17 -0.04 1.89 1.94 2b3oA1 ILE 512 HG12 -0.19 0.06 0.08 -0.04 1.49 1.40 2b3oA1 ILE 512 HG13 -0.19 -0.07 -0.04 -0.04 1.21 0.88 2b3oA1 ILE 512 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2b3oA1 ILE 512 HD13 -0.19 0.03 -0.11 -0.04 0.88 0.57 2b3oA1 ALA 513 H -0.02 0.67 -0.09 -0.55 8.40 8.41 2b3oA1 ALA 513 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 2b3oA1 ALA 513 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 2b3oA1 GLN 514 H -0.00 0.46 -0.35 -0.55 8.47 8.03 2b3oA1 GLN 514 HA 0.01 0.00 0.44 -0.75 4.36 4.06 2b3oA1 GLN 514 HB2 -0.01 0.02 0.14 -0.04 2.15 2.25 2b3oA1 GLN 514 HB3 0.00 0.17 0.15 -0.04 2.02 2.30 2b3oA1 GLN 514 HG2 0.03 0.01 -0.14 -0.04 2.40 2.25 2b3oA1 GLN 514 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2b3oA1 GLN 514 HE21 0.02 -0.17 0.03 -0.04 6.97 6.80 2b3oA1 GLN 514 HE22 0.02 0.06 -0.03 -0.04 7.69 7.71 2b3oA1 PHE 515 H 0.14 0.49 -0.12 -0.55 8.34 8.29 2b3oA1 PHE 515 HA -0.03 -0.05 0.36 -0.75 4.62 4.15 2b3oA1 PHE 515 HB2 -0.06 -0.05 0.08 -0.04 3.15 3.08 2b3oA1 PHE 515 HB3 -0.05 0.16 0.16 -0.04 3.06 3.29 2b3oA1 PHE 515 HD2 -0.03 -0.03 -0.09 -0.04 7.28 7.09 2b3oA1 PHE 515 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 2b3oA1 PHE 515 HZ -0.02 0.07 0.01 -0.04 7.32 7.34 2b3oA1 ILE 516 H 0.10 0.54 -0.19 -0.55 8.25 8.15 2b3oA1 ILE 516 HA -0.03 0.06 0.41 -0.75 4.18 3.86 2b3oA1 ILE 516 HB 0.03 0.09 0.21 -0.04 1.89 2.18 2b3oA1 ILE 516 HG12 0.07 0.04 0.01 -0.04 1.49 1.57 2b3oA1 ILE 516 HG13 0.09 0.09 -0.07 -0.04 1.21 1.28 2b3oA1 ILE 516 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 2b3oA1 ILE 516 HD13 0.03 -0.04 0.05 -0.04 0.88 0.87 2b3oA1 GLU 517 H -0.01 0.51 0.00 -0.55 8.60 8.56 2b3oA1 GLU 517 HA -0.03 0.02 0.30 -0.75 4.29 3.83 2b3oA1 GLU 517 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 2b3oA1 GLU 517 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 2b3oA1 GLU 517 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2b3oA1 GLU 517 HG3 0.01 0.09 0.10 -0.04 2.34 2.50 2b3oA1 THR 518 H -0.07 0.57 -0.19 -0.55 8.28 8.05 2b3oA1 THR 518 HA -0.07 -0.08 0.29 -0.75 4.39 3.78 2b3oA1 THR 518 HB -0.19 0.13 0.18 -0.04 4.32 4.40 2b3oA1 THR 518 HG23 -0.15 -0.01 -0.13 -0.04 1.22 0.89 2b3oA1 THR 519 H -0.36 0.54 -0.01 -0.55 8.28 7.90 2b3oA1 THR 519 HA -0.20 -0.05 0.39 -0.75 4.39 3.79 2b3oA1 THR 519 HB -0.21 -0.03 0.05 -0.04 4.32 4.08 2b3oA1 THR 519 HG23 -0.87 0.14 0.10 -0.04 1.22 0.56 2b3oA1 LYS 520 H -0.11 0.75 -0.17 -0.55 8.42 8.34 2b3oA1 LYS 520 HA -0.05 -0.02 0.41 -0.75 4.32 3.91 2b3oA1 LYS 520 HB2 -0.04 -0.09 0.06 -0.04 1.87 1.76 2b3oA1 LYS 520 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 2b3oA1 LYS 520 HG2 -0.02 0.02 0.18 -0.04 1.46 1.59 2b3oA1 LYS 520 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.41 2b3oA1 LYS 520 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2b3oA1 LYS 520 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 2b3oA1 LYS 520 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2b3oA1 LYS 520 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.87 2b3oA1 LYS 521 H -0.07 0.36 -0.95 -0.55 8.42 7.21 2b3oA1 LYS 521 HA -0.03 -0.10 0.33 -0.75 4.32 3.76 2b3oA1 LYS 521 HB2 -0.03 -0.24 0.14 -0.04 1.87 1.70 2b3oA1 LYS 521 HB3 -0.05 0.37 0.22 -0.04 1.79 2.29 2b3oA1 LYS 521 HG2 -0.03 -0.04 -0.37 -0.04 1.46 0.98 2b3oA1 LYS 521 HG3 -0.03 -0.14 0.00 -0.04 1.46 1.25 2b3oA1 LYS 521 HD2 -0.06 -0.04 0.12 -0.04 1.69 1.66 2b3oA1 LYS 521 HD3 -0.05 0.37 0.16 -0.04 1.68 2.12 2b3oA1 LYS 521 HE2 -0.03 -0.14 0.03 -0.04 2.99 2.81 2b3oA1 LYS 521 HE3 -0.04 -0.01 0.06 -0.04 2.99 2.96 2b3oA1 LYS 522 H -0.02 -0.00 0.17 -0.55 8.42 8.02 2b3oA1 LYS 522 HA -0.01 0.15 0.43 -0.75 4.32 4.13 2b3oA1 LYS 522 HB2 -0.01 -0.11 0.15 -0.04 1.87 1.86 2b3oA1 LYS 522 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.75 2b3oA1 LYS 522 HG2 -0.01 0.05 0.06 -0.04 1.46 1.53 2b3oA1 LYS 522 HG3 -0.01 -0.00 0.13 -0.04 1.46 1.53 2b3oA1 LYS 522 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2b3oA1 LYS 522 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 2b3oA1 LYS 522 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2b3oA1 LYS 522 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2b3oA1 LEU 523 H -0.01 0.01 -0.02 -0.55 8.37 7.80 2b3oA1 LEU 523 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 2b3oA1 LEU 523 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2b3oA1 LEU 523 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 2b3oA1 LEU 523 HG -0.01 -0.03 -0.23 -0.04 1.64 1.32 2b3oA1 LEU 523 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2b3oA1 LEU 523 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2b3oA1 GLU 524 H -0.01 0.08 0.17 -0.55 8.60 8.29 2b3oA1 GLU 524 HA -0.01 0.20 0.65 -0.75 4.29 4.37 2b3oA1 GLU 524 HB2 -0.01 -0.07 0.20 -0.04 2.09 2.17 2b3oA1 GLU 524 HB3 -0.01 0.13 0.17 -0.04 1.99 2.25 2b3oA1 GLU 524 HG2 -0.01 -0.06 0.16 -0.04 2.34 2.39 2b3oA1 GLU 524 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.44 2b3oA1 VAL 525 H -0.01 0.59 -0.08 -0.55 8.24 8.19 2b3oA1 VAL 525 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2b3oA1 VAL 525 HB -0.01 0.07 -0.01 -0.04 2.12 2.13 2b3oA1 VAL 525 HG13 -0.01 -0.01 0.08 -0.04 0.97 1.00 2b3oA1 VAL 525 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.88 2b3oA1 LEU 526 H -0.01 -0.06 -0.84 -0.55 8.37 6.92 2b3oA1 LEU 526 HA -0.01 0.22 0.63 -0.75 4.35 4.44 2b3oA1 LEU 526 HB2 -0.01 0.03 -0.16 -0.04 1.64 1.46 2b3oA1 LEU 526 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 2b3oA1 LEU 526 HG -0.01 0.02 0.03 -0.04 1.64 1.63 2b3oA1 LEU 526 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2b3oA1 LEU 526 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85