============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 6 1.000 47.723 40.219 19.850 -99.200 -91.000 HIS 11 0.900 41.522 31.333 21.154 -99.200 -91.000 TYR 12 0.840 36.398 33.899 14.564 -99.200 -91.000 HIS 21 0.900 28.187 23.200 18.958 -99.200 -91.000 HIS 26 0.900 16.727 20.076 16.176 -99.200 -91.000 HIS 43 0.900 8.385 27.371 23.051 -99.200 -91.000 PHE 47 1.000 18.197 32.658 27.567 -99.200 -91.000 HIS 50 0.900 25.764 26.968 22.568 -99.200 -91.000 PHE 54 1.000 28.525 38.111 18.640 -99.200 -91.000 HIS 58 0.900 35.920 24.183 25.301 -99.200 -91.000 TYR 67 0.840 4.475 28.202 33.250 -99.200 -91.000 PHE 70 1.000 6.092 33.096 30.964 -99.200 -91.000 TRP 73 1.040 2.720 40.668 31.179 -99.200 -91.000 TRP6 73 1.020 4.221 42.327 30.505 -99.200 -91.000 PHE 89 1.000 13.714 21.405 33.162 -99.200 -91.000 TYR 101 0.840 14.110 25.088 42.164 -99.200 -91.000 PHE 111 1.000 19.982 20.219 32.154 -99.200 -91.000 HIS 119 0.900 25.918 25.023 33.357 -99.200 -91.000 PHE 143 1.000 33.395 40.593 7.418 -99.200 -91.000 PHE 146 1.000 34.626 44.125 12.096 -99.200 -91.000 TYR 147 0.840 29.773 43.322 12.953 -99.200 -91.000 TYR 150 0.840 35.087 44.390 18.580 -99.200 -91.000 HIS 152 0.900 36.877 33.427 20.430 -99.200 -91.000 TRP 157 1.040 41.363 41.560 27.512 -99.200 -91.000 TRP6 157 1.020 39.666 43.011 28.260 -99.200 -91.000 PHE 171 1.000 31.664 45.289 33.161 -99.200 -91.000 PHE 174 1.000 23.208 41.485 27.043 -99.200 -91.000 PHE 191 1.000 21.080 48.214 16.877 -99.200 -91.000 PHE 198 1.000 5.752 46.758 28.259 -99.200 -91.000 PHE 212 1.000 26.719 49.265 9.773 -99.200 -91.000 TYR 218 0.840 35.385 46.727 7.909 -99.200 -91.000 HIS 222 0.900 33.501 39.534 3.601 -99.200 -91.000 PHE 233 1.000 46.476 45.110 16.701 -99.200 -91.000 PHE 234 1.000 40.984 51.348 13.605 -99.200 -91.000 PHE 239 1.000 36.467 46.226 24.186 -99.200 -91.000 TYR 242 0.840 34.023 54.642 23.677 -99.200 -91.000 TYR 243 0.840 33.666 50.553 26.700 -99.200 -91.000 TYR 246 0.840 31.563 55.967 28.087 -99.200 -91.000 PHE 248 1.000 31.965 53.134 31.891 -99.200 -91.000 HIS 257 0.900 20.691 59.250 23.135 -99.200 -91.000 HIS 261 0.900 24.393 63.040 32.597 -99.200 -91.000 TYR 265 0.840 19.723 53.399 32.784 -99.200 -91.000 HIS 272 0.900 10.942 49.276 30.455 -99.200 -91.000 TRP 284 1.040 0.926 40.973 39.472 -99.200 -91.000 TRP6 284 1.020 1.764 41.196 41.655 -99.200 -91.000 HIS 287 0.900 -3.231 34.298 39.020 -99.200 -91.000 HIS 291 0.900 -6.404 31.156 38.866 -99.200 -91.000 PHE 302 1.000 2.021 46.344 40.991 -99.200 -91.000 TYR 318 0.840 32.169 49.728 35.095 -99.200 -91.000 PHE 323 1.000 20.523 44.755 22.953 -99.200 -91.000 TYR 326 0.840 15.024 51.197 27.754 -99.200 -91.000 HIS 340 0.900 40.311 42.801 37.610 -99.200 -91.000 PHE 345 1.000 37.823 47.592 29.192 -99.200 -91.000 PHE 360 1.000 46.162 34.362 21.165 -99.200 -91.000 PHE 364 1.000 43.529 37.519 23.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hiyB1 VAL 3 HA 0.01 -0.03 0.19 -0.75 4.13 3.55 3hiyB1 VAL 3 HB 0.01 0.01 0.06 -0.04 2.12 2.16 3hiyB1 VAL 3 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 3hiyB1 VAL 3 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 3hiyB1 ALA 4 H 0.01 0.25 0.14 -0.55 8.40 8.26 3hiyB1 ALA 4 HA 0.05 0.08 0.45 -0.75 4.34 4.17 3hiyB1 ALA 4 HB3 0.03 0.06 0.06 -0.04 1.41 1.52 3hiyB1 LYS 5 H -0.02 0.15 0.01 -0.55 8.42 8.01 3hiyB1 LYS 5 HA -0.10 0.11 0.43 -0.75 4.32 4.01 3hiyB1 LYS 5 HB2 -0.09 0.09 0.06 -0.04 1.87 1.88 3hiyB1 LYS 5 HB3 -0.09 -0.05 0.05 -0.04 1.79 1.67 3hiyB1 LYS 5 HG2 -0.39 -0.04 -0.17 -0.04 1.46 0.83 3hiyB1 LYS 5 HG3 -0.64 0.08 0.03 -0.04 1.46 0.88 3hiyB1 LYS 5 HD2 -0.07 0.06 -0.02 -0.04 1.69 1.62 3hiyB1 LYS 5 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.48 3hiyB1 LYS 5 HE2 -0.32 -0.03 -0.06 -0.04 2.99 2.54 3hiyB1 LYS 5 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.98 3hiyB1 ARG 6 H -0.02 0.13 -0.32 -0.55 8.46 7.69 3hiyB1 ARG 6 HA -0.03 0.05 0.34 -0.75 4.34 3.94 3hiyB1 ARG 6 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 3hiyB1 ARG 6 HB3 -0.00 0.11 0.02 -0.04 1.80 1.89 3hiyB1 ARG 6 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 3hiyB1 ARG 6 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 3hiyB1 ARG 6 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 3hiyB1 ARG 6 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 3hiyB1 GLU 7 H 0.05 0.40 -0.43 -0.55 8.60 8.07 3hiyB1 GLU 7 HA 0.02 0.06 0.69 -0.75 4.29 4.31 3hiyB1 GLU 7 HB2 0.06 0.20 0.18 -0.04 2.09 2.49 3hiyB1 GLU 7 HB3 0.08 -0.05 -0.02 -0.04 1.99 1.96 3hiyB1 GLU 7 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 3hiyB1 GLU 7 HG3 0.03 -0.03 0.01 -0.04 2.34 2.32 3hiyB1 PHE 8 H 0.21 0.64 0.03 -0.55 8.34 8.66 3hiyB1 PHE 8 HA 0.16 -0.12 0.48 -0.75 4.62 4.39 3hiyB1 PHE 8 HB2 0.10 0.05 -0.05 -0.04 3.15 3.20 3hiyB1 PHE 8 HB3 -0.01 0.11 0.18 -0.04 3.06 3.30 3hiyB1 PHE 8 HD2 0.19 -0.09 -0.33 -0.04 7.28 7.01 3hiyB1 PHE 8 HE2 0.40 0.02 -0.09 -0.04 7.38 7.67 3hiyB1 PHE 8 HZ 0.40 0.05 -0.05 -0.04 7.32 7.68 3hiyB1 ILE 9 H 0.14 0.62 -0.03 -0.55 8.25 8.43 3hiyB1 ILE 9 HA 0.08 0.04 0.31 -0.75 4.18 3.86 3hiyB1 ILE 9 HB -0.01 0.03 0.04 -0.04 1.89 1.91 3hiyB1 ILE 9 HG12 0.11 0.08 -0.08 -0.04 1.49 1.55 3hiyB1 ILE 9 HG13 -0.10 -0.01 0.01 -0.04 1.21 1.07 3hiyB1 ILE 9 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 3hiyB1 ILE 9 HD13 -0.28 -0.03 -0.15 -0.04 0.88 0.38 3hiyB1 ARG 10 H -0.01 0.22 -0.48 -0.55 8.46 7.63 3hiyB1 ARG 10 HA -0.03 -0.03 0.44 -0.75 4.34 3.96 3hiyB1 ARG 10 HB2 -0.02 0.24 0.24 -0.04 1.90 2.32 3hiyB1 ARG 10 HB3 -0.04 0.04 0.13 -0.04 1.80 1.89 3hiyB1 ARG 10 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 3hiyB1 ARG 10 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.58 3hiyB1 ARG 10 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 3hiyB1 ARG 10 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 3hiyB1 GLY 11 H -0.13 0.57 -0.07 -0.55 8.43 8.25 3hiyB1 GLY 11 HA2 -0.30 -0.02 0.21 -0.51 4.01 3.39 3hiyB1 GLY 11 HA3 -0.45 -0.03 0.26 -0.51 4.01 3.28 3hiyB1 ALA 14 HA -0.05 -0.11 0.32 -0.75 4.34 3.75 3hiyB1 ALA 14 HB3 -0.14 0.02 -0.37 -0.04 1.41 0.88 3hiyB1 HIS 15 H -0.12 0.74 0.77 -0.55 8.41 9.26 3hiyB1 HIS 15 HA -0.08 0.02 0.36 -0.75 4.63 4.18 3hiyB1 HIS 15 HB2 -0.38 0.06 0.18 -0.04 3.26 3.08 3hiyB1 HIS 15 HB3 -0.11 -0.02 0.08 -0.04 3.20 3.11 3hiyB1 HIS 15 HD2 0.53 0.01 -0.01 -0.04 6.97 7.45 3hiyB1 HIS 15 HE1 0.28 -0.03 -0.05 -0.04 7.75 7.90 3hiyB1 TYR 16 H 0.20 0.21 -0.15 -0.55 8.29 8.01 3hiyB1 TYR 16 HA -0.20 0.10 0.55 -0.75 4.56 4.25 3hiyB1 TYR 16 HB2 0.12 0.03 0.06 -0.04 3.06 3.23 3hiyB1 TYR 16 HB3 0.01 0.04 0.05 -0.04 2.98 3.04 3hiyB1 TYR 16 HD2 -0.09 0.01 -0.08 -0.04 7.15 6.95 3hiyB1 TYR 16 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 3hiyB1 ARG 17 H 0.01 0.17 -0.29 -0.55 8.46 7.79 3hiyB1 ARG 17 HA -0.40 0.01 0.35 -0.75 4.34 3.55 3hiyB1 ARG 17 HB2 -0.05 0.21 0.13 -0.04 1.90 2.16 3hiyB1 ARG 17 HB3 -0.08 -0.05 0.08 -0.04 1.80 1.72 3hiyB1 ARG 17 HG2 0.10 -0.04 0.05 -0.04 1.67 1.74 3hiyB1 ARG 17 HG3 0.02 0.01 0.08 -0.04 1.67 1.73 3hiyB1 ARG 17 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.21 3hiyB1 ARG 17 HD3 -0.07 0.01 0.03 -0.04 3.22 3.15 3hiyB1 ALA 18 H -0.08 0.26 -0.54 -0.55 8.40 7.50 3hiyB1 ALA 18 HA -0.10 0.07 0.59 -0.75 4.34 4.15 3hiyB1 ALA 18 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 3hiyB1 SER 19 H -0.23 0.40 -0.31 -0.55 8.46 7.77 3hiyB1 SER 19 HA -0.10 0.09 0.86 -0.75 4.49 4.58 3hiyB1 SER 19 HB2 -0.45 0.11 0.14 -0.04 3.95 3.70 3hiyB1 SER 19 HB3 -0.10 -0.17 0.17 -0.04 3.93 3.79 3hiyB1 LEU 20 H -0.28 0.08 -0.13 -0.55 8.37 7.49 3hiyB1 LEU 20 HA -0.20 0.14 0.54 -0.75 4.35 4.08 3hiyB1 LEU 20 HB2 -0.23 0.06 0.10 -0.04 1.64 1.53 3hiyB1 LEU 20 HB3 -0.14 0.05 -0.01 -0.04 1.64 1.49 3hiyB1 LEU 20 HG -0.68 0.06 -0.01 -0.04 1.64 0.96 3hiyB1 LEU 20 HD13 -0.26 -0.03 -0.00 -0.04 0.93 0.60 3hiyB1 LEU 20 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 3hiyB1 PRO 21 HA -0.31 0.05 0.44 -0.51 4.44 4.10 3hiyB1 PRO 21 HB2 -0.03 -0.02 0.00 -0.04 2.28 2.19 3hiyB1 PRO 21 HB3 -0.34 -0.06 0.01 -0.04 2.02 1.59 3hiyB1 PRO 21 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.99 3hiyB1 PRO 21 HG3 -0.22 0.01 -0.07 -0.04 2.03 1.70 3hiyB1 PRO 21 HD2 -0.09 0.05 0.23 -0.04 3.68 3.83 3hiyB1 PRO 21 HD3 -0.15 0.38 0.13 -0.04 3.65 3.96 3hiyB1 PRO 22 HA -0.03 0.18 0.42 -0.51 4.44 4.51 3hiyB1 PRO 22 HB2 0.02 -0.13 0.06 -0.04 2.28 2.19 3hiyB1 PRO 22 HB3 -0.02 0.11 0.14 -0.04 2.02 2.21 3hiyB1 PRO 22 HG2 0.10 -0.17 0.03 -0.04 2.03 1.95 3hiyB1 PRO 22 HG3 0.02 0.09 0.07 -0.04 2.03 2.18 3hiyB1 PRO 22 HD2 -0.23 0.03 0.21 -0.04 3.68 3.65 3hiyB1 PRO 22 HD3 -0.13 0.25 0.19 -0.04 3.65 3.92 3hiyB1 PRO 23 HA 0.02 0.14 0.41 -0.51 4.44 4.50 3hiyB1 PRO 23 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 3hiyB1 PRO 23 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 3hiyB1 PRO 23 HG2 0.01 -0.02 0.12 -0.04 2.03 2.09 3hiyB1 PRO 23 HG3 0.00 0.07 0.11 -0.04 2.03 2.16 3hiyB1 PRO 23 HD2 -0.01 0.10 0.25 -0.04 3.68 3.99 3hiyB1 PRO 23 HD3 -0.01 0.20 0.18 -0.04 3.65 3.99 3hiyB1 GLU 24 H 0.04 0.14 -0.28 -0.55 8.60 7.95 3hiyB1 GLU 24 HA 0.02 0.11 0.39 -0.75 4.29 4.06 3hiyB1 GLU 24 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 3hiyB1 GLU 24 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 3hiyB1 GLU 24 HG2 0.05 0.03 -0.31 -0.04 2.34 2.06 3hiyB1 GLU 24 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 3hiyB1 HIS 25 H 0.13 0.57 -0.49 -0.55 8.41 8.08 3hiyB1 HIS 25 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 3hiyB1 HIS 25 HB2 0.00 0.03 0.06 -0.04 3.26 3.31 3hiyB1 HIS 25 HB3 0.01 0.12 -0.04 -0.04 3.20 3.25 3hiyB1 HIS 25 HD2 0.10 0.03 -0.16 -0.04 6.97 6.90 3hiyB1 HIS 25 HE1 0.07 0.10 0.02 -0.04 7.75 7.89 3hiyB1 SER 26 H 0.08 0.28 -0.20 -0.55 8.46 8.08 3hiyB1 SER 26 HA 0.02 0.09 0.48 -0.75 4.49 4.33 3hiyB1 SER 26 HB2 0.04 0.08 0.09 -0.04 3.95 4.12 3hiyB1 SER 26 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 3hiyB1 VAL 27 H -0.01 0.23 -0.23 -0.55 8.24 7.69 3hiyB1 VAL 27 HA 0.02 0.03 0.43 -0.75 4.13 3.86 3hiyB1 VAL 27 HB -0.00 0.18 0.16 -0.04 2.12 2.42 3hiyB1 VAL 27 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3hiyB1 VAL 27 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 3hiyB1 VAL 28 H -0.07 0.42 -0.07 -0.55 8.24 7.98 3hiyB1 VAL 28 HA -0.05 0.01 0.38 -0.75 4.13 3.71 3hiyB1 VAL 28 HB -0.29 0.13 0.16 -0.04 2.12 2.08 3hiyB1 VAL 28 HG13 -0.12 -0.00 -0.12 -0.04 0.97 0.68 3hiyB1 VAL 28 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 3hiyB1 ILE 29 H -0.22 0.59 -0.21 -0.55 8.25 7.86 3hiyB1 ILE 29 HA -0.21 -0.01 0.30 -0.75 4.18 3.51 3hiyB1 ILE 29 HB -0.16 0.16 0.17 -0.04 1.89 2.02 3hiyB1 ILE 29 HG12 -0.78 0.08 0.04 -0.04 1.49 0.79 3hiyB1 ILE 29 HG13 -0.32 0.01 -0.01 -0.04 1.21 0.85 3hiyB1 ILE 29 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.65 3hiyB1 ILE 29 HD13 -0.52 -0.01 -0.05 -0.04 0.88 0.25 3hiyB1 HIS 30 H 0.04 0.49 -0.15 -0.55 8.41 8.25 3hiyB1 HIS 30 HA -0.05 0.00 0.45 -0.75 4.63 4.28 3hiyB1 HIS 30 HB2 -0.03 0.03 0.11 -0.04 3.26 3.33 3hiyB1 HIS 30 HB3 -0.04 0.11 0.18 -0.04 3.20 3.41 3hiyB1 HIS 30 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.81 3hiyB1 HIS 30 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3hiyB1 GLU 31 H -0.01 0.54 -0.19 -0.55 8.60 8.39 3hiyB1 GLU 31 HA -0.13 0.02 0.45 -0.75 4.29 3.88 3hiyB1 GLU 31 HB2 -0.03 0.15 0.16 -0.04 2.09 2.32 3hiyB1 GLU 31 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.86 3hiyB1 GLU 31 HG2 0.06 0.06 0.04 -0.04 2.34 2.46 3hiyB1 GLU 31 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 3hiyB1 LEU 32 H -0.07 0.64 -0.05 -0.55 8.37 8.35 3hiyB1 LEU 32 HA -0.03 -0.01 0.46 -0.75 4.35 4.01 3hiyB1 LEU 32 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.61 3hiyB1 LEU 32 HB3 -0.10 0.19 0.17 -0.04 1.64 1.86 3hiyB1 LEU 32 HG -0.03 -0.01 -0.33 -0.04 1.64 1.24 3hiyB1 LEU 32 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.92 3hiyB1 LEU 32 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 3hiyB1 GLN 33 H -0.10 0.55 -0.24 -0.55 8.47 8.14 3hiyB1 GLN 33 HA -0.04 -0.02 0.34 -0.75 4.36 3.88 3hiyB1 GLN 33 HB2 -0.14 0.21 0.14 -0.04 2.15 2.31 3hiyB1 GLN 33 HB3 -0.10 -0.04 -0.08 -0.04 2.02 1.76 3hiyB1 GLN 33 HG2 -0.05 -0.09 -0.06 -0.04 2.40 2.17 3hiyB1 GLN 33 HG3 -0.06 0.17 0.00 -0.04 2.39 2.46 3hiyB1 GLN 33 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3hiyB1 GLN 33 HE22 -0.06 0.03 -0.08 -0.04 7.69 7.54 3hiyB1 LYS 34 H -0.17 0.40 -0.29 -0.55 8.42 7.80 3hiyB1 LYS 34 HA -0.11 -0.00 0.43 -0.75 4.32 3.89 3hiyB1 LYS 34 HB2 -0.15 0.15 0.23 -0.04 1.87 2.07 3hiyB1 LYS 34 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.63 3hiyB1 LYS 34 HG2 -0.15 -0.05 0.04 -0.04 1.46 1.26 3hiyB1 LYS 34 HG3 -0.40 0.10 0.07 -0.04 1.46 1.19 3hiyB1 LYS 34 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.43 3hiyB1 LYS 34 HD3 -0.23 -0.00 -0.03 -0.04 1.68 1.37 3hiyB1 LYS 34 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 3hiyB1 LYS 34 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 3hiyB1 ARG 35 H -0.06 0.49 -0.19 -0.55 8.46 8.15 3hiyB1 ARG 35 HA -0.06 0.03 0.40 -0.75 4.34 3.96 3hiyB1 ARG 35 HB2 -0.03 0.11 0.19 -0.04 1.90 2.13 3hiyB1 ARG 35 HB3 -0.04 0.00 -0.07 -0.04 1.80 1.66 3hiyB1 ARG 35 HG2 -0.06 0.03 0.02 -0.04 1.67 1.61 3hiyB1 ARG 35 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.56 3hiyB1 ARG 35 HD2 -0.06 0.03 -0.03 -0.04 3.22 3.12 3hiyB1 ARG 35 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.10 3hiyB1 VAL 36 H 0.02 0.50 -0.13 -0.55 8.24 8.07 3hiyB1 VAL 36 HA 0.09 0.06 0.33 -0.75 4.13 3.86 3hiyB1 VAL 36 HB 0.08 0.06 0.04 -0.04 2.12 2.26 3hiyB1 VAL 36 HG13 0.36 -0.02 -0.16 -0.04 0.97 1.11 3hiyB1 VAL 36 HG23 0.24 0.09 -0.06 -0.04 0.95 1.17 3hiyB1 LEU 37 H 0.00 0.52 -0.25 -0.55 8.37 8.09 3hiyB1 LEU 37 HA 0.05 -0.05 0.37 -0.75 4.35 3.96 3hiyB1 LEU 37 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.59 3hiyB1 LEU 37 HB3 -0.04 0.14 0.12 -0.04 1.64 1.82 3hiyB1 LEU 37 HG -0.01 0.04 -0.20 -0.04 1.64 1.44 3hiyB1 LEU 37 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.74 3hiyB1 LEU 37 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 3hiyB1 ASP 38 H -0.03 0.40 -0.26 -0.55 8.40 7.96 3hiyB1 ASP 38 HA -0.03 -0.02 0.40 -0.75 4.63 4.23 3hiyB1 ASP 38 HB2 -0.07 0.15 0.18 -0.04 2.71 2.94 3hiyB1 ASP 38 HB3 -0.06 -0.02 -0.03 -0.04 2.70 2.55 3hiyB1 ILE 39 H -0.11 0.42 -0.13 -0.55 8.25 7.88 3hiyB1 ILE 39 HA -0.22 0.05 0.39 -0.75 4.18 3.66 3hiyB1 ILE 39 HB -0.36 0.09 0.05 -0.04 1.89 1.63 3hiyB1 ILE 39 HG12 -0.35 0.11 -0.09 -0.04 1.49 1.12 3hiyB1 ILE 39 HG13 -0.21 0.06 0.03 -0.04 1.21 1.05 3hiyB1 ILE 39 HG23 -1.01 -0.06 -0.28 -0.04 0.93 -0.46 3hiyB1 ILE 39 HD13 -0.40 -0.06 -0.11 -0.04 0.88 0.27 3hiyB1 GLY 40 H 0.07 0.45 -0.33 -0.55 8.43 8.08 3hiyB1 GLY 40 HA2 0.38 -0.05 0.13 -0.51 4.01 3.96 3hiyB1 GLY 40 HA3 0.24 -0.04 0.19 -0.51 4.01 3.89 3hiyB1 LEU 42 HA -0.02 -0.16 0.32 -0.75 4.35 3.73 3hiyB1 LEU 42 HB2 -0.09 0.18 -0.00 -0.04 1.64 1.69 3hiyB1 LEU 42 HB3 -0.06 -0.13 0.05 -0.04 1.64 1.46 3hiyB1 LEU 42 HG -0.06 0.26 0.17 -0.04 1.64 1.97 3hiyB1 LEU 42 HD13 -0.10 -0.03 0.02 -0.04 0.93 0.78 3hiyB1 LEU 42 HD23 -0.04 -0.05 0.07 -0.04 0.89 0.82 3hiyB1 ALA 43 H 0.01 0.59 -0.83 -0.55 8.40 7.62 3hiyB1 ALA 43 HA -0.02 0.05 0.65 -0.75 4.34 4.28 3hiyB1 ALA 43 HB3 0.07 0.00 -0.04 -0.04 1.41 1.40 3hiyB1 VAL 44 H 0.04 0.56 0.29 -0.55 8.24 8.58 3hiyB1 VAL 44 HA -0.03 0.15 0.93 -0.75 4.13 4.43 3hiyB1 VAL 44 HB -0.02 -0.09 0.04 -0.04 2.12 2.01 3hiyB1 VAL 44 HG13 -0.04 0.00 -0.20 -0.04 0.97 0.69 3hiyB1 VAL 44 HG23 0.12 0.04 -0.14 -0.04 0.95 0.92 3hiyB1 ASN 45 H 0.03 0.11 0.15 -0.55 8.53 8.28 3hiyB1 ASN 45 HA 0.05 0.14 0.63 -0.75 4.76 4.83 3hiyB1 ASN 45 HB2 0.08 -0.02 0.14 -0.04 2.88 3.04 3hiyB1 ASN 45 HB3 0.06 -0.02 0.09 -0.04 2.79 2.88 3hiyB1 ASN 45 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 3hiyB1 ASN 45 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 3hiyB1 LYS 46 H 0.06 0.16 0.15 -0.55 8.42 8.23 3hiyB1 LYS 46 HA 0.07 0.07 0.33 -0.75 4.32 4.04 3hiyB1 LYS 46 HB2 0.09 -0.11 -0.27 -0.04 1.87 1.54 3hiyB1 LYS 46 HB3 0.08 0.04 0.10 -0.04 1.79 1.96 3hiyB1 LYS 46 HG2 0.05 0.03 0.07 -0.04 1.46 1.57 3hiyB1 LYS 46 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.42 3hiyB1 LYS 46 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 3hiyB1 LYS 46 HD3 0.05 0.06 -0.00 -0.04 1.68 1.75 3hiyB1 LYS 46 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 3hiyB1 LYS 46 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 3hiyB1 ALA 47 H 0.08 0.13 -0.23 -0.55 8.40 7.83 3hiyB1 ALA 47 HA 0.12 0.17 0.51 -0.75 4.34 4.38 3hiyB1 ALA 47 HB3 0.07 0.04 0.05 -0.04 1.41 1.54 3hiyB1 HIS 48 H 0.11 0.54 0.38 -0.55 8.41 8.89 3hiyB1 HIS 48 HA 0.01 0.11 0.68 -0.75 4.63 4.67 3hiyB1 HIS 48 HB2 -0.00 0.12 -0.16 -0.04 3.26 3.19 3hiyB1 HIS 48 HB3 -0.05 -0.13 0.02 -0.04 3.20 3.00 3hiyB1 HIS 48 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 3hiyB1 HIS 48 HE1 -0.01 -0.05 -0.12 -0.04 7.75 7.51 3hiyB1 VAL 49 H -0.51 0.24 0.13 -0.55 8.24 7.55 3hiyB1 VAL 49 HA -0.09 0.28 1.03 -0.75 4.13 4.60 3hiyB1 VAL 49 HB -0.10 0.00 0.04 -0.04 2.12 2.02 3hiyB1 VAL 49 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 3hiyB1 VAL 49 HG23 0.02 0.00 -0.31 -0.04 0.95 0.62 3hiyB1 GLU 50 H -0.02 0.63 0.29 -0.55 8.60 8.94 3hiyB1 GLU 50 HA -0.03 0.17 1.00 -0.75 4.29 4.67 3hiyB1 GLU 50 HB2 0.10 -0.02 -0.19 -0.04 2.09 1.95 3hiyB1 GLU 50 HB3 0.04 -0.10 0.04 -0.04 1.99 1.94 3hiyB1 GLU 50 HG2 0.07 0.15 -0.02 -0.04 2.34 2.50 3hiyB1 GLU 50 HG3 0.08 0.04 0.09 -0.04 2.34 2.52 3hiyB1 LEU 51 H 0.04 0.16 0.13 -0.55 8.37 8.15 3hiyB1 LEU 51 HA 0.06 0.23 0.67 -0.75 4.35 4.55 3hiyB1 LEU 51 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 3hiyB1 LEU 51 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.63 3hiyB1 LEU 51 HG 0.02 0.08 0.01 -0.04 1.64 1.70 3hiyB1 LEU 51 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 3hiyB1 LEU 51 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3hiyB1 PHE 52 H -0.06 0.81 0.32 -0.55 8.34 8.85 3hiyB1 PHE 52 HA 0.01 0.15 0.21 -0.75 4.62 4.24 3hiyB1 PHE 52 HB2 -0.03 -0.03 0.01 -0.04 3.15 3.06 3hiyB1 PHE 52 HB3 -0.02 0.11 -0.13 -0.04 3.06 2.98 3hiyB1 PHE 52 HD2 -0.06 0.04 -0.19 -0.04 7.28 7.03 3hiyB1 PHE 52 HE2 -0.08 0.02 -0.40 -0.04 7.38 6.88 3hiyB1 PHE 52 HZ -0.07 0.06 -0.15 -0.04 7.32 7.11 3hiyB1 GLY 53 H 0.23 0.15 0.10 -0.55 8.43 8.36 3hiyB1 GLY 53 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 3hiyB1 GLY 53 HA3 -0.14 0.09 0.47 -0.51 4.01 3.92 3hiyB1 SER 54 H -0.00 0.20 0.14 -0.55 8.46 8.25 3hiyB1 SER 54 HA 0.08 -0.01 0.13 -0.75 4.49 3.94 3hiyB1 SER 54 HB2 0.03 0.10 -0.64 -0.04 3.95 3.40 3hiyB1 SER 54 HB3 0.09 0.04 0.01 -0.04 3.93 4.02 3hiyB1 HIS 55 H -0.03 0.16 -0.16 -0.55 8.41 7.83 3hiyB1 HIS 55 HA 0.05 0.10 0.34 -0.75 4.63 4.37 3hiyB1 HIS 55 HB2 0.00 0.01 0.02 -0.04 3.26 3.25 3hiyB1 HIS 55 HB3 0.04 0.02 -0.01 -0.04 3.20 3.20 3hiyB1 HIS 55 HD2 0.26 -0.00 -0.04 -0.04 6.97 7.14 3hiyB1 HIS 55 HE1 0.06 0.28 -0.39 -0.04 7.75 7.66 3hiyB1 VAL 56 H 0.08 0.37 -0.60 -0.55 8.24 7.54 3hiyB1 VAL 56 HA 0.07 0.19 0.78 -0.75 4.13 4.41 3hiyB1 VAL 56 HB 0.10 -0.05 -0.14 -0.04 2.12 1.99 3hiyB1 VAL 56 HG13 0.07 0.04 -0.30 -0.04 0.97 0.73 3hiyB1 VAL 56 HG23 0.09 0.05 -0.28 -0.04 0.95 0.77 3hiyB1 SER 57 H 0.04 0.27 0.01 -0.55 8.46 8.23 3hiyB1 SER 57 HA -0.07 0.07 0.42 -0.75 4.49 4.16 3hiyB1 SER 57 HB2 -0.13 0.06 -0.14 -0.04 3.95 3.69 3hiyB1 SER 57 HB3 0.10 -0.04 0.02 -0.04 3.93 3.97 3hiyB1 GLY 58 H -0.04 0.80 -0.20 -0.55 8.43 8.45 3hiyB1 GLY 58 HA2 -0.03 0.02 0.23 -0.51 4.01 3.73 3hiyB1 GLY 58 HA3 -0.12 0.15 0.58 -0.51 4.01 4.11 3hiyB1 PHE 59 H -0.14 -0.00 -0.41 -0.55 8.34 7.23 3hiyB1 PHE 59 HA 0.08 0.22 0.62 -0.75 4.62 4.78 3hiyB1 PHE 59 HB2 0.04 -0.15 0.07 -0.04 3.15 3.08 3hiyB1 PHE 59 HB3 0.05 0.02 0.06 -0.04 3.06 3.16 3hiyB1 PHE 59 HD2 0.07 -0.04 -0.08 -0.04 7.28 7.19 3hiyB1 PHE 59 HE2 0.07 -0.06 -0.24 -0.04 7.38 7.11 3hiyB1 PHE 59 HZ 0.01 0.01 -0.11 -0.04 7.32 7.19 3hiyB1 CYS 60 H 0.05 0.51 -0.63 -0.55 8.50 7.88 3hiyB1 CYS 60 HA 0.01 0.07 0.93 -0.75 4.58 4.84 3hiyB1 CYS 60 HB2 -0.29 0.14 -0.02 -0.04 2.97 2.76 3hiyB1 CYS 60 HB3 -0.25 -0.26 -0.39 -0.04 2.97 2.03 3hiyB1 THR 61 H -0.00 -0.02 0.17 -0.55 8.28 7.88 3hiyB1 THR 61 HA -0.07 0.60 0.85 -0.75 4.39 5.02 3hiyB1 THR 61 HB 0.09 0.13 0.19 -0.04 4.32 4.69 3hiyB1 THR 61 HG23 0.25 0.02 -0.05 -0.04 1.22 1.39 3hiyB1 PRO 62 HA -0.21 0.11 0.46 -0.51 4.44 4.29 3hiyB1 PRO 62 HB2 -0.29 -0.00 0.08 -0.04 2.28 2.03 3hiyB1 PRO 62 HB3 -0.25 0.04 0.07 -0.04 2.02 1.83 3hiyB1 PRO 62 HG2 -0.75 -0.01 0.01 -0.04 2.03 1.24 3hiyB1 PRO 62 HG3 -0.24 0.15 0.05 -0.04 2.03 1.95 3hiyB1 PRO 62 HD2 -0.15 -0.01 0.21 -0.04 3.68 3.69 3hiyB1 PRO 62 HD3 -0.16 0.39 0.24 -0.04 3.65 4.08 3hiyB1 HIS 63 H -0.10 -0.02 -0.51 -0.55 8.41 7.23 3hiyB1 HIS 63 HA 0.06 0.23 0.75 -0.75 4.63 4.91 3hiyB1 HIS 63 HB2 0.04 -0.04 -0.03 -0.04 3.26 3.20 3hiyB1 HIS 63 HB3 0.04 -0.00 0.08 -0.04 3.20 3.28 3hiyB1 HIS 63 HD2 0.05 0.01 -0.01 -0.04 6.97 6.97 3hiyB1 HIS 63 HE1 0.02 0.00 -0.05 -0.04 7.75 7.67 3hiyB1 SER 64 H 0.04 0.28 -0.19 -0.55 8.46 8.04 3hiyB1 SER 64 HA 0.06 -0.03 0.57 -0.75 4.49 4.33 3hiyB1 SER 64 HB2 -0.24 0.16 0.10 -0.04 3.95 3.93 3hiyB1 SER 64 HB3 -0.11 -0.07 0.11 -0.04 3.93 3.82 3hiyB1 ASP 65 H 0.07 -0.02 0.17 -0.55 8.40 8.07 3hiyB1 ASP 65 HA 0.15 0.14 0.58 -0.75 4.63 4.75 3hiyB1 ASP 65 HB2 0.17 0.15 0.02 -0.04 2.71 3.01 3hiyB1 ASP 65 HB3 0.14 0.01 0.09 -0.04 2.70 2.90 3hiyB1 ALA 66 H -0.02 0.89 0.35 -0.55 8.40 9.08 3hiyB1 ALA 66 HA 0.11 0.10 1.01 -0.75 4.34 4.81 3hiyB1 ALA 66 HB3 -0.14 0.02 -0.00 -0.04 1.41 1.25 3hiyB1 ASP 67 H -0.17 0.22 0.11 -0.55 8.40 8.02 3hiyB1 ASP 67 HA -0.34 0.23 0.92 -0.75 4.63 4.68 3hiyB1 ASP 67 HB2 -1.12 -0.07 -0.24 -0.04 2.71 1.24 3hiyB1 ASP 67 HB3 -1.60 0.02 -0.07 -0.04 2.70 1.01 3hiyB1 ILE 68 H -0.14 0.82 0.39 -0.55 8.25 8.76 3hiyB1 ILE 68 HA 0.09 0.23 1.08 -0.75 4.18 4.83 3hiyB1 ILE 68 HB -0.05 0.03 -0.00 -0.04 1.89 1.82 3hiyB1 ILE 68 HG12 -0.03 -0.01 -0.28 -0.04 1.49 1.13 3hiyB1 ILE 68 HG13 -0.10 -0.14 -0.91 -0.04 1.21 0.02 3hiyB1 ILE 68 HG23 0.00 -0.01 -0.28 -0.04 0.93 0.60 3hiyB1 ILE 68 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.59 3hiyB1 SER 69 H 0.20 0.98 0.36 -0.55 8.46 9.45 3hiyB1 SER 69 HA 0.02 0.15 0.88 -0.75 4.49 4.79 3hiyB1 SER 69 HB2 -0.27 -0.02 0.00 -0.04 3.95 3.62 3hiyB1 SER 69 HB3 -0.05 0.07 0.15 -0.04 3.93 4.06 3hiyB1 LEU 70 H -0.12 0.94 0.49 -0.55 8.37 9.13 3hiyB1 LEU 70 HA -0.08 0.35 1.11 -0.75 4.35 4.98 3hiyB1 LEU 70 HB2 -0.23 -0.01 -0.03 -0.04 1.64 1.33 3hiyB1 LEU 70 HB3 -0.20 -0.03 0.02 -0.04 1.64 1.39 3hiyB1 LEU 70 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 3hiyB1 LEU 70 HD13 0.02 0.06 0.02 -0.04 0.93 0.99 3hiyB1 LEU 70 HD23 -0.28 0.00 -0.10 -0.04 0.89 0.47 3hiyB1 THR 71 H -0.04 0.69 0.38 -0.55 8.28 8.76 3hiyB1 THR 71 HA -0.44 0.13 0.82 -0.75 4.39 4.14 3hiyB1 THR 71 HB -0.46 -0.01 0.14 -0.04 4.32 3.95 3hiyB1 THR 71 HG23 -0.75 -0.03 -0.19 -0.04 1.22 0.21 3hiyB1 TYR 72 H -0.45 0.12 0.18 -0.55 8.29 7.59 3hiyB1 TYR 72 HA 0.04 0.42 0.65 -0.75 4.56 4.93 3hiyB1 TYR 72 HB2 0.05 0.02 0.09 -0.04 3.06 3.18 3hiyB1 TYR 72 HB3 0.02 0.03 -0.26 -0.04 2.98 2.73 3hiyB1 TYR 72 HD2 0.02 0.19 -0.28 -0.04 7.15 7.05 3hiyB1 TYR 72 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 3hiyB1 ARG 73 H 0.25 0.50 0.06 -0.55 8.46 8.71 3hiyB1 ARG 73 HA 0.10 0.00 0.44 -0.75 4.34 4.12 3hiyB1 ARG 73 HB2 0.11 -0.01 -0.13 -0.04 1.90 1.83 3hiyB1 ARG 73 HB3 0.15 0.00 0.04 -0.04 1.80 1.95 3hiyB1 ARG 73 HG2 0.09 0.01 -0.09 -0.04 1.67 1.64 3hiyB1 ARG 73 HG3 0.07 -0.00 0.00 -0.04 1.67 1.70 3hiyB1 ARG 73 HD2 0.06 0.00 -0.03 -0.04 3.22 3.21 3hiyB1 ARG 73 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 3hiyB1 ASN 74 H 0.07 0.11 0.20 -0.55 8.53 8.36 3hiyB1 ASN 74 HA 0.05 0.02 0.32 -0.75 4.76 4.41 3hiyB1 ASN 74 HB2 0.16 0.17 0.03 -0.04 2.88 3.20 3hiyB1 ASN 74 HB3 0.11 -0.02 0.18 -0.04 2.79 3.02 3hiyB1 ASN 74 HD21 0.09 -0.02 -0.06 -0.04 7.03 7.00 3hiyB1 ASN 74 HD22 0.12 0.05 -0.10 -0.04 7.74 7.77 3hiyB1 PHE 75 H -0.06 0.38 -0.30 -0.55 8.34 7.81 3hiyB1 PHE 75 HA -0.43 0.09 0.56 -0.75 4.62 4.09 3hiyB1 PHE 75 HB2 -1.64 -0.03 0.08 -0.04 3.15 1.53 3hiyB1 PHE 75 HB3 -0.48 0.07 0.15 -0.04 3.06 2.76 3hiyB1 PHE 75 HD2 -0.29 0.04 -0.09 -0.04 7.28 6.89 3hiyB1 PHE 75 HE2 -0.16 0.03 -0.12 -0.04 7.38 7.08 3hiyB1 PHE 75 HZ -0.22 0.05 -0.01 -0.04 7.32 7.10 3hiyB1 SER 76 H -0.74 0.26 0.14 -0.55 8.46 7.57 3hiyB1 SER 76 HA -0.70 0.19 0.66 -0.75 4.49 3.89 3hiyB1 SER 76 HB2 -0.08 0.14 -0.10 -0.04 3.95 3.88 3hiyB1 SER 76 HB3 -0.13 0.02 0.06 -0.04 3.93 3.84 3hiyB1 PRO 77 HA -0.38 0.13 0.50 -0.51 4.44 4.19 3hiyB1 PRO 77 HB2 -1.12 0.07 -0.02 -0.04 2.28 1.17 3hiyB1 PRO 77 HB3 -0.38 0.02 0.15 -0.04 2.02 1.77 3hiyB1 PRO 77 HG2 -1.51 0.05 0.08 -0.04 2.03 0.61 3hiyB1 PRO 77 HG3 -0.45 0.03 0.07 -0.04 2.03 1.65 3hiyB1 PRO 77 HD2 -0.56 0.14 0.22 -0.04 3.68 3.44 3hiyB1 PRO 77 HD3 -0.74 0.17 0.06 -0.04 3.65 3.11 3hiyB1 TRP 78 H -0.59 0.07 -0.28 -0.55 7.97 6.64 3hiyB1 TRP 78 HA 0.04 0.17 0.43 -0.75 4.62 4.51 3hiyB1 TRP 78 HB2 0.11 0.01 -0.07 -0.04 3.23 3.23 3hiyB1 TRP 78 HB3 0.10 0.03 0.07 -0.04 3.23 3.40 3hiyB1 TRP 78 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 3hiyB1 TRP 78 HE1 0.02 0.02 0.02 -0.04 10.20 10.22 3hiyB1 TRP 78 HE3 -0.07 0.07 -0.04 -0.04 7.59 7.51 3hiyB1 TRP 78 HZ2 0.18 -0.01 -0.01 -0.04 7.44 7.56 3hiyB1 TRP 78 HZ3 -0.51 0.03 -0.01 -0.04 7.13 6.59 3hiyB1 TRP 78 HH2 0.05 -0.03 -0.03 -0.04 7.19 7.14 3hiyB1 LEU 79 H -0.00 0.23 -0.35 -0.55 8.37 7.70 3hiyB1 LEU 79 HA 0.07 0.16 0.54 -0.75 4.35 4.36 3hiyB1 LEU 79 HB2 -0.13 0.09 0.04 -0.04 1.64 1.60 3hiyB1 LEU 79 HB3 -0.31 -0.06 0.10 -0.04 1.64 1.33 3hiyB1 LEU 79 HG 0.05 -0.11 -0.07 -0.04 1.64 1.47 3hiyB1 LEU 79 HD13 -0.12 0.01 0.00 -0.04 0.93 0.79 3hiyB1 LEU 79 HD23 0.09 0.03 -0.24 -0.04 0.89 0.72 3hiyB1 GLN 80 H 0.06 0.18 -0.36 -0.55 8.47 7.80 3hiyB1 GLN 80 HA 0.03 -0.05 0.44 -0.75 4.36 4.03 3hiyB1 GLN 80 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 3hiyB1 GLN 80 HB3 0.05 0.13 0.11 -0.04 2.02 2.27 3hiyB1 GLN 80 HG2 0.07 0.00 -0.17 -0.04 2.40 2.26 3hiyB1 GLN 80 HG3 0.04 -0.01 0.02 -0.04 2.39 2.40 3hiyB1 GLN 80 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 3hiyB1 GLN 80 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 3hiyB1 GLY 81 H 0.06 0.08 0.10 -0.55 8.43 8.12 3hiyB1 GLY 81 HA2 0.15 0.02 0.24 -0.51 4.01 3.91 3hiyB1 GLY 81 HA3 0.42 0.24 0.71 -0.51 4.01 4.88 3hiyB1 GLU 83 HA -0.05 -0.01 -0.05 -0.75 4.29 3.43 3hiyB1 GLU 83 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 3hiyB1 GLU 83 HB3 -0.01 0.04 0.28 -0.04 1.99 2.26 3hiyB1 GLU 83 HG2 -0.03 -0.00 0.10 -0.04 2.34 2.37 3hiyB1 GLU 83 HG3 -0.03 -0.02 -0.24 -0.04 2.34 2.01 3hiyB1 ARG 84 H -0.12 0.29 0.23 -0.55 8.46 8.31 3hiyB1 ARG 84 HA -0.05 0.06 0.40 -0.75 4.34 4.00 3hiyB1 ARG 84 HB2 -0.04 0.03 0.12 -0.04 1.90 1.96 3hiyB1 ARG 84 HB3 -0.03 0.00 0.12 -0.04 1.80 1.85 3hiyB1 ARG 84 HG2 -0.04 0.05 0.20 -0.04 1.67 1.83 3hiyB1 ARG 84 HG3 0.00 0.04 0.14 -0.04 1.67 1.82 3hiyB1 ARG 84 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 3hiyB1 ARG 84 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 3hiyB1 VAL 85 H -0.22 0.20 -0.07 -0.55 8.24 7.60 3hiyB1 VAL 85 HA -0.11 0.14 0.65 -0.75 4.13 4.05 3hiyB1 VAL 85 HB -0.28 0.14 0.09 -0.04 2.12 2.03 3hiyB1 VAL 85 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 3hiyB1 VAL 85 HG23 -0.52 0.00 0.01 -0.04 0.95 0.41 3hiyB1 ASP 86 H -0.11 0.13 -0.20 -0.55 8.40 7.68 3hiyB1 ASP 86 HA -0.00 0.05 0.46 -0.75 4.63 4.38 3hiyB1 ASP 86 HB2 -0.04 0.17 0.06 -0.04 2.71 2.86 3hiyB1 ASP 86 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 3hiyB1 GLU 87 H -0.04 0.49 -0.22 -0.55 8.60 8.29 3hiyB1 GLU 87 HA 0.01 0.04 0.41 -0.75 4.29 4.00 3hiyB1 GLU 87 HB2 -0.02 0.16 0.11 -0.04 2.09 2.31 3hiyB1 GLU 87 HB3 -0.02 0.05 0.07 -0.04 1.99 2.04 3hiyB1 GLU 87 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.29 3hiyB1 GLU 87 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 3hiyB1 GLN 88 H -0.04 0.38 -0.16 -0.55 8.47 8.10 3hiyB1 GLN 88 HA -0.05 0.02 0.49 -0.75 4.36 4.07 3hiyB1 GLN 88 HB2 -0.06 0.19 0.26 -0.04 2.15 2.51 3hiyB1 GLN 88 HB3 -0.05 0.13 0.14 -0.04 2.02 2.20 3hiyB1 GLN 88 HG2 -0.07 -0.01 -0.04 -0.04 2.40 2.24 3hiyB1 GLN 88 HG3 -0.09 -0.03 0.05 -0.04 2.39 2.29 3hiyB1 GLN 88 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.84 3hiyB1 GLN 88 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 3hiyB1 ASN 89 H -0.02 0.55 -0.23 -0.55 8.53 8.27 3hiyB1 ASN 89 HA -0.10 0.02 0.59 -0.75 4.76 4.52 3hiyB1 ASN 89 HB2 0.03 0.12 0.17 -0.04 2.88 3.16 3hiyB1 ASN 89 HB3 0.05 -0.04 0.02 -0.04 2.79 2.77 3hiyB1 ASN 89 HD21 0.18 -0.07 -0.08 -0.04 7.03 7.02 3hiyB1 ASN 89 HD22 0.08 -0.04 -0.04 -0.04 7.74 7.71 3hiyB1 ASN 90 H 0.02 0.45 -0.11 -0.55 8.53 8.34 3hiyB1 ASN 90 HA 0.15 0.01 0.50 -0.75 4.76 4.67 3hiyB1 ASN 90 HB2 0.10 -0.04 0.13 -0.04 2.88 3.03 3hiyB1 ASN 90 HB3 0.05 0.16 0.25 -0.04 2.79 3.21 3hiyB1 ASN 90 HD21 0.10 -0.06 -0.09 -0.04 7.03 6.94 3hiyB1 ASN 90 HD22 0.06 0.05 -0.05 -0.04 7.74 7.75 3hiyB1 LYS 91 H -0.01 0.47 -0.15 -0.55 8.42 8.18 3hiyB1 LYS 91 HA -0.02 -0.01 0.50 -0.75 4.32 4.04 3hiyB1 LYS 91 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 3hiyB1 LYS 91 HB3 -0.04 0.13 0.20 -0.04 1.79 2.04 3hiyB1 LYS 91 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.29 3hiyB1 LYS 91 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 3hiyB1 LYS 91 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 3hiyB1 LYS 91 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 3hiyB1 LYS 91 HE2 -0.04 0.06 0.04 -0.04 2.99 3.01 3hiyB1 LYS 91 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 3hiyB1 ARG 92 H -0.10 0.30 -0.32 -0.55 8.46 7.79 3hiyB1 ARG 92 HA -0.09 0.09 0.35 -0.75 4.34 3.94 3hiyB1 ARG 92 HB2 -0.16 0.17 0.19 -0.04 1.90 2.05 3hiyB1 ARG 92 HB3 -0.16 -0.09 0.06 -0.04 1.80 1.57 3hiyB1 ARG 92 HG2 -0.24 -0.00 0.02 -0.04 1.67 1.41 3hiyB1 ARG 92 HG3 -0.24 0.31 0.08 -0.04 1.67 1.78 3hiyB1 ARG 92 HD2 -0.83 -0.04 -0.03 -0.04 3.22 2.28 3hiyB1 ARG 92 HD3 -0.77 -0.05 -0.04 -0.04 3.22 2.32 3hiyB1 THR 94 HA -0.21 -0.12 0.31 -0.75 4.39 3.62 3hiyB1 THR 94 HB -0.05 0.13 0.11 -0.04 4.32 4.47 3hiyB1 THR 94 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.07 3hiyB1 ARG 95 H -0.07 0.59 -0.63 -0.55 8.46 7.79 3hiyB1 ARG 95 HA -0.04 -0.04 0.41 -0.75 4.34 3.92 3hiyB1 ARG 95 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 3hiyB1 ARG 95 HB3 -0.02 0.11 0.14 -0.04 1.80 1.98 3hiyB1 ARG 95 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 3hiyB1 ARG 95 HG3 -0.04 -0.11 0.07 -0.04 1.67 1.55 3hiyB1 ARG 95 HD2 -0.03 -0.11 0.05 -0.04 3.22 3.09 3hiyB1 ARG 95 HD3 -0.03 0.16 0.15 -0.04 3.22 3.46 3hiyB1 PHE 96 H 0.06 0.60 0.27 -0.55 8.34 8.71 3hiyB1 PHE 96 HA -0.07 0.12 0.25 -0.75 4.62 4.17 3hiyB1 PHE 96 HB2 -0.08 0.12 0.01 -0.04 3.15 3.17 3hiyB1 PHE 96 HB3 -0.11 -0.06 -0.10 -0.04 3.06 2.75 3hiyB1 PHE 96 HD2 -0.00 0.01 -0.26 -0.04 7.28 6.99 3hiyB1 PHE 96 HE2 0.17 0.02 -0.15 -0.04 7.38 7.38 3hiyB1 PHE 96 HZ 0.14 -0.05 -0.11 -0.04 7.32 7.27 3hiyB1 GLY 97 H 0.05 0.18 -0.28 -0.55 8.43 7.83 3hiyB1 GLY 97 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 3hiyB1 GLY 97 HA3 0.04 0.05 0.20 -0.51 4.01 3.79 3hiyB1 LYS 98 H -0.05 0.51 -0.23 -0.55 8.42 8.09 3hiyB1 LYS 98 HA -0.05 -0.03 0.36 -0.75 4.32 3.85 3hiyB1 LYS 98 HB2 -0.05 0.12 0.13 -0.04 1.87 2.03 3hiyB1 LYS 98 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.66 3hiyB1 LYS 98 HG2 -0.01 0.32 0.06 -0.04 1.46 1.78 3hiyB1 LYS 98 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 3hiyB1 LYS 98 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 3hiyB1 LYS 98 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.55 3hiyB1 LYS 98 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 3hiyB1 LYS 98 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hiyB1 GLU 99 H -0.15 0.80 -0.05 -0.55 8.60 8.66 3hiyB1 GLU 99 HA -0.13 -0.02 0.52 -0.75 4.29 3.90 3hiyB1 GLU 99 HB2 -0.27 0.10 0.03 -0.04 2.09 1.91 3hiyB1 GLU 99 HB3 -0.18 -0.03 0.07 -0.04 1.99 1.81 3hiyB1 GLU 99 HG2 -0.10 0.13 -0.01 -0.04 2.34 2.33 3hiyB1 GLU 99 HG3 -0.09 0.04 -0.26 -0.04 2.34 1.98 3hiyB1 ALA 100 H -0.32 0.46 -0.32 -0.55 8.40 7.67 3hiyB1 ALA 100 HA -0.44 0.02 0.45 -0.75 4.34 3.62 3hiyB1 ALA 100 HB3 -0.55 -0.01 -0.00 -0.04 1.41 0.81 3hiyB1 SER 101 H -0.15 0.46 -0.03 -0.55 8.46 8.20 3hiyB1 SER 101 HA -0.10 0.00 0.56 -0.75 4.49 4.19 3hiyB1 SER 101 HB2 -0.06 0.09 0.09 -0.04 3.95 4.02 3hiyB1 SER 101 HB3 -0.05 -0.09 0.01 -0.04 3.93 3.76 3hiyB1 ALA 102 H -0.12 0.35 -0.35 -0.55 8.40 7.73 3hiyB1 ALA 102 HA -0.07 -0.05 0.18 -0.75 4.34 3.65 3hiyB1 ALA 102 HB3 -0.08 0.01 0.13 -0.04 1.41 1.42 3hiyB1 GLY 104 HA2 -0.07 0.02 0.07 -0.51 4.01 3.52 3hiyB1 GLY 104 HA3 -0.07 -0.13 0.26 -0.51 4.01 3.55 3hiyB1 GLU 106 HA 0.02 -0.09 0.16 -0.75 4.29 3.62 3hiyB1 GLU 106 HB2 0.06 0.14 0.11 -0.04 2.09 2.35 3hiyB1 GLU 106 HB3 0.05 -0.10 -0.01 -0.04 1.99 1.88 3hiyB1 GLU 106 HG2 0.01 0.14 0.07 -0.04 2.34 2.52 3hiyB1 GLU 106 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 3hiyB1 ASP 107 H 0.05 0.09 0.11 -0.55 8.40 8.10 3hiyB1 ASP 107 HA 0.06 -0.00 0.32 -0.75 4.63 4.26 3hiyB1 ASP 107 HB2 0.12 0.03 -0.10 -0.04 2.71 2.73 3hiyB1 ASP 107 HB3 0.09 -0.02 0.13 -0.04 2.70 2.85 3hiyB1 VAL 108 H 0.07 0.00 -0.23 -0.55 8.24 7.53 3hiyB1 VAL 108 HA 0.21 0.26 0.61 -0.75 4.13 4.45 3hiyB1 VAL 108 HB 0.03 -0.08 0.07 -0.04 2.12 2.11 3hiyB1 VAL 108 HG13 0.10 0.03 -0.12 -0.04 0.97 0.94 3hiyB1 VAL 108 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.70 3hiyB1 ARG 109 H 0.18 0.59 0.37 -0.55 8.46 9.04 3hiyB1 ARG 109 HA 0.11 0.08 0.85 -0.75 4.34 4.62 3hiyB1 ARG 109 HB2 0.12 0.08 0.14 -0.04 1.90 2.19 3hiyB1 ARG 109 HB3 0.09 -0.07 -0.03 -0.04 1.80 1.74 3hiyB1 ARG 109 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.62 3hiyB1 ARG 109 HG3 0.08 0.15 -0.45 -0.04 1.67 1.40 3hiyB1 ARG 109 HD2 0.08 0.08 -0.06 -0.04 3.22 3.28 3hiyB1 ARG 109 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.11 3hiyB1 TYR 110 H 0.20 0.19 0.13 -0.55 8.29 8.26 3hiyB1 TYR 110 HA 0.07 0.23 1.08 -0.75 4.56 5.19 3hiyB1 TYR 110 HB2 0.07 -0.02 0.07 -0.04 3.06 3.15 3hiyB1 TYR 110 HB3 0.04 -0.03 0.20 -0.04 2.98 3.15 3hiyB1 TYR 110 HD2 0.03 0.08 0.01 -0.04 7.15 7.23 3hiyB1 TYR 110 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.71 3hiyB1 ILE 111 H 0.19 0.81 0.37 -0.55 8.25 9.06 3hiyB1 ILE 111 HA -0.12 0.12 0.93 -0.75 4.18 4.35 3hiyB1 ILE 111 HB 0.02 -0.03 0.08 -0.04 1.89 1.92 3hiyB1 ILE 111 HG12 0.04 -0.00 -0.21 -0.04 1.49 1.28 3hiyB1 ILE 111 HG13 0.08 0.14 -0.04 -0.04 1.21 1.35 3hiyB1 ILE 111 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.80 3hiyB1 ILE 111 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.82 3hiyB1 ARG 112 H -0.21 0.19 0.15 -0.55 8.46 8.05 3hiyB1 ARG 112 HA -0.12 0.08 0.74 -0.75 4.34 4.28 3hiyB1 ARG 112 HB2 -0.18 -0.01 0.22 -0.04 1.90 1.89 3hiyB1 ARG 112 HB3 -0.09 0.01 0.07 -0.04 1.80 1.74 3hiyB1 ARG 112 HG2 -0.53 0.04 -0.06 -0.04 1.67 1.08 3hiyB1 ARG 112 HG3 -0.25 0.01 0.03 -0.04 1.67 1.41 3hiyB1 ARG 112 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 3hiyB1 ARG 112 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3hiyB1 ALA 113 H 0.00 0.19 0.02 -0.55 8.40 8.06 3hiyB1 ALA 113 HA -0.01 0.22 0.81 -0.75 4.34 4.61 3hiyB1 ALA 113 HB3 0.00 0.04 -0.14 -0.04 1.41 1.27 3hiyB1 ARG 114 H 0.01 0.18 0.06 -0.55 8.46 8.15 3hiyB1 ARG 114 HA 0.01 0.10 0.46 -0.75 4.34 4.16 3hiyB1 ARG 114 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 3hiyB1 ARG 114 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 3hiyB1 ARG 114 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 3hiyB1 ARG 114 HG3 0.01 -0.01 0.04 -0.04 1.67 1.66 3hiyB1 ARG 114 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3hiyB1 ARG 114 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3hiyB1 ILE 115 H 0.02 0.11 -1.80 -0.55 8.25 6.03 3hiyB1 ILE 115 HA 0.02 0.10 0.42 -0.75 4.18 3.97 3hiyB1 ILE 115 HB 0.01 0.18 -0.25 -0.04 1.89 1.79 3hiyB1 ILE 115 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 3hiyB1 ILE 115 HG13 0.00 0.06 0.00 -0.04 1.21 1.23 3hiyB1 ILE 115 HG23 0.02 -0.04 -0.14 -0.04 0.93 0.73 3hiyB1 ILE 115 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3hiyB1 PRO 116 HA 0.10 0.17 0.86 -0.51 4.44 5.05 3hiyB1 PRO 116 HB2 0.12 0.00 0.12 -0.04 2.28 2.48 3hiyB1 PRO 116 HB3 0.22 0.08 0.13 -0.04 2.02 2.40 3hiyB1 PRO 116 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3hiyB1 PRO 116 HG3 0.06 0.05 0.13 -0.04 2.03 2.23 3hiyB1 PRO 116 HD2 0.05 0.08 0.20 -0.04 3.68 3.96 3hiyB1 PRO 116 HD3 0.04 0.19 0.10 -0.04 3.65 3.94 3hiyB1 VAL 117 H 0.16 0.60 0.45 -0.55 8.24 8.90 3hiyB1 VAL 117 HA 0.05 0.25 1.00 -0.75 4.13 4.67 3hiyB1 VAL 117 HB 0.05 0.01 -0.25 -0.04 2.12 1.89 3hiyB1 VAL 117 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 3hiyB1 VAL 117 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 3hiyB1 VAL 118 H 0.02 0.85 0.43 -0.55 8.24 8.99 3hiyB1 VAL 118 HA 0.20 0.30 1.25 -0.75 4.13 5.13 3hiyB1 VAL 118 HB 0.12 -0.05 0.09 -0.04 2.12 2.24 3hiyB1 VAL 118 HG13 0.39 -0.01 -0.26 -0.04 0.97 1.05 3hiyB1 VAL 118 HG23 0.08 -0.03 -0.16 -0.04 0.95 0.80 3hiyB1 GLN 119 H 0.14 0.72 0.41 -0.55 8.47 9.20 3hiyB1 GLN 119 HA -0.16 0.36 1.31 -0.75 4.36 5.12 3hiyB1 GLN 119 HB2 0.15 -0.01 0.17 -0.04 2.15 2.42 3hiyB1 GLN 119 HB3 0.23 0.03 0.11 -0.04 2.02 2.35 3hiyB1 GLN 119 HG2 0.06 -0.04 -0.04 -0.04 2.40 2.34 3hiyB1 GLN 119 HG3 0.09 -0.02 -0.12 -0.04 2.39 2.30 3hiyB1 GLN 119 HE21 0.07 -0.04 -0.06 -0.04 6.97 6.89 3hiyB1 GLN 119 HE22 0.15 -0.05 -0.07 -0.04 7.69 7.68 3hiyB1 PHE 120 H -0.66 0.49 0.38 -0.55 8.34 8.00 3hiyB1 PHE 120 HA 0.02 0.31 0.39 -0.75 4.62 4.59 3hiyB1 PHE 120 HB2 -0.01 0.36 0.00 -0.04 3.15 3.47 3hiyB1 PHE 120 HB3 0.02 -0.07 -0.13 -0.04 3.06 2.83 3hiyB1 PHE 120 HD2 0.04 0.02 -0.61 -0.04 7.28 6.69 3hiyB1 PHE 120 HE2 0.16 -0.06 -0.18 -0.04 7.38 7.26 3hiyB1 PHE 120 HZ 0.06 -0.05 -0.14 -0.04 7.32 7.14 3hiyB1 THR 121 H 0.22 0.71 0.11 -0.55 8.28 8.77 3hiyB1 THR 121 HA 0.07 0.10 0.78 -0.75 4.39 4.58 3hiyB1 THR 121 HB 0.11 0.01 -0.02 -0.04 4.32 4.39 3hiyB1 THR 121 HG23 0.09 0.07 -0.19 -0.04 1.22 1.14 3hiyB1 ASP 122 H 0.12 0.57 0.04 -0.55 8.40 8.58 3hiyB1 ASP 122 HA 0.23 0.11 0.25 -0.75 4.63 4.47 3hiyB1 ASP 122 HB2 0.15 0.11 0.04 -0.04 2.71 2.97 3hiyB1 ASP 122 HB3 0.07 -0.11 0.11 -0.04 2.70 2.72 3hiyB1 GLY 123 H 0.00 0.20 0.07 -0.55 8.43 8.15 3hiyB1 GLY 123 HA2 0.02 0.11 0.34 -0.51 4.01 3.97 3hiyB1 GLY 123 HA3 -0.02 0.29 0.38 -0.51 4.01 4.15 3hiyB1 VAL 124 H 0.02 -0.13 -0.53 -0.55 8.24 7.05 3hiyB1 VAL 124 HA 0.00 0.27 0.94 -0.75 4.13 4.59 3hiyB1 VAL 124 HB -0.00 -0.09 0.03 -0.04 2.12 2.02 3hiyB1 VAL 124 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 3hiyB1 VAL 124 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3hiyB1 THR 125 H 0.02 -0.03 -0.00 -0.55 8.28 7.72 3hiyB1 THR 125 HA 0.02 0.26 0.71 -0.75 4.39 4.63 3hiyB1 THR 125 HB 0.02 0.05 0.09 -0.04 4.32 4.44 3hiyB1 THR 125 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.08 3hiyB1 GLY 126 H 0.04 0.36 -0.03 -0.55 8.43 8.26 3hiyB1 GLY 126 HA2 0.06 0.12 0.24 -0.51 4.01 3.92 3hiyB1 GLY 126 HA3 0.06 0.09 0.38 -0.51 4.01 4.03 3hiyB1 ILE 127 H 0.05 -0.03 -0.61 -0.55 8.25 7.11 3hiyB1 ILE 127 HA 0.09 0.11 0.41 -0.75 4.18 4.04 3hiyB1 ILE 127 HB 0.00 -0.14 0.00 -0.04 1.89 1.71 3hiyB1 ILE 127 HG12 0.11 0.17 0.00 -0.04 1.49 1.73 3hiyB1 ILE 127 HG13 0.05 0.04 -0.05 -0.04 1.21 1.22 3hiyB1 ILE 127 HG23 0.00 0.04 -0.19 -0.04 0.93 0.74 3hiyB1 ILE 127 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 3hiyB1 HIS 128 H 0.14 0.13 0.18 -0.55 8.41 8.32 3hiyB1 HIS 128 HA -0.03 0.20 0.78 -0.75 4.63 4.83 3hiyB1 HIS 128 HB2 0.00 0.06 0.11 -0.04 3.26 3.39 3hiyB1 HIS 128 HB3 -0.01 -0.12 0.13 -0.04 3.20 3.16 3hiyB1 HIS 128 HD2 -0.01 0.03 -0.15 -0.04 6.97 6.80 3hiyB1 HIS 128 HE1 -0.06 -0.08 -0.17 -0.04 7.75 7.40 3hiyB1 CYS 129 H -1.00 0.95 0.47 -0.55 8.50 8.36 3hiyB1 CYS 129 HA -0.39 0.20 1.17 -0.75 4.58 4.81 3hiyB1 CYS 129 HB2 -1.83 0.01 0.07 -0.04 2.97 1.19 3hiyB1 CYS 129 HB3 -0.67 -0.02 -0.05 -0.04 2.97 2.19 3hiyB1 ASP 130 H -0.27 0.61 0.33 -0.55 8.40 8.52 3hiyB1 ASP 130 HA -0.14 0.19 0.87 -0.75 4.63 4.80 3hiyB1 ASP 130 HB2 -0.03 -0.03 -0.06 -0.04 2.71 2.56 3hiyB1 ASP 130 HB3 -0.11 -0.13 0.15 -0.04 2.70 2.57 3hiyB1 VAL 131 H -0.09 0.84 0.35 -0.55 8.24 8.78 3hiyB1 VAL 131 HA -0.08 0.30 1.17 -0.75 4.13 4.77 3hiyB1 VAL 131 HB -0.14 0.02 0.14 -0.04 2.12 2.10 3hiyB1 VAL 131 HG13 -0.50 -0.00 -0.14 -0.04 0.97 0.28 3hiyB1 VAL 131 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 3hiyB1 SER 132 H -0.03 0.55 0.43 -0.55 8.46 8.87 3hiyB1 SER 132 HA -0.04 0.33 0.97 -0.75 4.49 4.99 3hiyB1 SER 132 HB2 -0.00 0.07 -0.04 -0.04 3.95 3.94 3hiyB1 SER 132 HB3 0.03 0.01 -0.18 -0.04 3.93 3.75 3hiyB1 ILE 133 H -0.03 0.35 0.19 -0.55 8.25 8.20 3hiyB1 ILE 133 HA -0.14 0.32 0.89 -0.75 4.18 4.50 3hiyB1 ILE 133 HB 0.03 0.00 0.19 -0.04 1.89 2.08 3hiyB1 ILE 133 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 3hiyB1 ILE 133 HG13 -0.06 -0.01 -0.03 -0.04 1.21 1.08 3hiyB1 ILE 133 HG23 0.12 -0.00 -0.05 -0.04 0.93 0.96 3hiyB1 ILE 133 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 3hiyB1 GLY 134 H -0.36 0.40 0.16 -0.55 8.43 8.08 3hiyB1 GLY 134 HA2 -0.59 0.01 0.21 -0.51 4.01 3.13 3hiyB1 GLY 134 HA3 -0.50 0.05 0.12 -0.51 4.01 3.17 3hiyB1 ASN 135 H -0.25 0.14 -0.20 -0.55 8.53 7.68 3hiyB1 ASN 135 HA -0.21 0.23 0.70 -0.75 4.76 4.73 3hiyB1 ASN 135 HB2 -0.19 0.13 -0.07 -0.04 2.88 2.71 3hiyB1 ASN 135 HB3 -0.81 -0.02 0.09 -0.04 2.79 2.01 3hiyB1 ASN 135 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 3hiyB1 ASN 135 HD22 0.09 0.09 -0.10 -0.04 7.74 7.78 3hiyB1 ILE 136 H -0.17 0.69 -0.15 -0.55 8.25 8.07 3hiyB1 ILE 136 HA -0.18 0.06 0.15 -0.75 4.18 3.45 3hiyB1 ILE 136 HB -0.14 0.01 0.10 -0.04 1.89 1.81 3hiyB1 ILE 136 HG12 -0.04 0.24 0.08 -0.04 1.49 1.73 3hiyB1 ILE 136 HG13 -0.06 0.02 0.03 -0.04 1.21 1.16 3hiyB1 ILE 136 HG23 -0.06 0.00 -0.05 -0.04 0.93 0.78 3hiyB1 ILE 136 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.63 3hiyB1 GLY 137 H -0.18 0.20 -0.08 -0.55 8.43 7.82 3hiyB1 GLY 137 HA2 -0.15 0.08 0.40 -0.51 4.01 3.83 3hiyB1 GLY 137 HA3 -0.18 0.10 0.21 -0.51 4.01 3.62 3hiyB1 GLY 138 H -0.38 0.17 -0.32 -0.55 8.43 7.35 3hiyB1 GLY 138 HA2 -0.24 0.00 0.43 -0.51 4.01 3.70 3hiyB1 GLY 138 HA3 -0.68 0.07 0.24 -0.51 4.01 3.13 3hiyB1 VAL 139 H -0.46 0.50 -0.16 -0.55 8.24 7.57 3hiyB1 VAL 139 HA -0.06 0.07 0.33 -0.75 4.13 3.72 3hiyB1 VAL 139 HB -0.15 0.06 0.12 -0.04 2.12 2.10 3hiyB1 VAL 139 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3hiyB1 VAL 139 HG23 -0.26 0.06 -0.13 -0.04 0.95 0.58 3hiyB1 GLU 140 H -0.11 0.56 -0.10 -0.55 8.60 8.41 3hiyB1 GLU 140 HA 0.00 0.03 0.34 -0.75 4.29 3.92 3hiyB1 GLU 140 HB2 -0.05 0.05 0.16 -0.04 2.09 2.22 3hiyB1 GLU 140 HB3 0.02 -0.08 0.08 -0.04 1.99 1.96 3hiyB1 GLU 140 HG2 -0.05 0.20 0.09 -0.04 2.34 2.54 3hiyB1 GLU 140 HG3 0.01 -0.03 0.04 -0.04 2.34 2.31 3hiyB1 ASN 141 H -0.10 0.66 -0.01 -0.55 8.53 8.54 3hiyB1 ASN 141 HA 0.24 0.04 0.30 -0.75 4.76 4.59 3hiyB1 ASN 141 HB2 -0.31 -0.02 0.12 -0.04 2.88 2.63 3hiyB1 ASN 141 HB3 -0.30 -0.06 0.09 -0.04 2.79 2.48 3hiyB1 ASN 141 HD21 -0.82 -0.03 -0.11 -0.04 7.03 6.03 3hiyB1 ASN 141 HD22 -0.54 -0.14 -0.04 -0.04 7.74 6.98 3hiyB1 SER 142 H 0.04 0.53 -0.39 -0.55 8.46 8.09 3hiyB1 SER 142 HA 0.16 0.02 0.60 -0.75 4.49 4.51 3hiyB1 SER 142 HB2 0.13 0.29 0.17 -0.04 3.95 4.50 3hiyB1 SER 142 HB3 0.13 -0.00 0.02 -0.04 3.93 4.04 3hiyB1 LYS 143 H 0.06 0.42 -0.09 -0.55 8.42 8.27 3hiyB1 LYS 143 HA 0.05 0.13 0.54 -0.75 4.32 4.28 3hiyB1 LYS 143 HB2 0.04 0.09 0.21 -0.04 1.87 2.17 3hiyB1 LYS 143 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 3hiyB1 LYS 143 HG2 0.04 -0.00 0.03 -0.04 1.46 1.48 3hiyB1 LYS 143 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 3hiyB1 LYS 143 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 3hiyB1 LYS 143 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 3hiyB1 LYS 143 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 3hiyB1 LYS 143 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 3hiyB1 ILE 144 H 0.10 0.37 -0.13 -0.55 8.25 8.04 3hiyB1 ILE 144 HA -0.02 0.06 0.44 -0.75 4.18 3.91 3hiyB1 ILE 144 HB 0.26 0.04 0.09 -0.04 1.89 2.24 3hiyB1 ILE 144 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.36 3hiyB1 ILE 144 HG13 0.06 0.02 -0.05 -0.04 1.21 1.20 3hiyB1 ILE 144 HG23 -0.54 0.01 -0.14 -0.04 0.93 0.22 3hiyB1 ILE 144 HD13 0.08 -0.05 -0.40 -0.04 0.88 0.48 3hiyB1 LEU 145 H 0.16 0.38 -0.23 -0.55 8.37 8.14 3hiyB1 LEU 145 HA 0.10 0.07 0.39 -0.75 4.35 4.15 3hiyB1 LEU 145 HB2 0.19 0.02 0.13 -0.04 1.64 1.95 3hiyB1 LEU 145 HB3 0.31 -0.01 -0.02 -0.04 1.64 1.87 3hiyB1 LEU 145 HG 0.46 0.25 0.11 -0.04 1.64 2.42 3hiyB1 LEU 145 HD13 0.43 -0.03 -0.05 -0.04 0.93 1.24 3hiyB1 LEU 145 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.02 3hiyB1 CYS 146 H 0.02 0.39 -0.32 -0.55 8.50 8.05 3hiyB1 CYS 146 HA -0.15 0.28 0.62 -0.75 4.58 4.58 3hiyB1 CYS 146 HB2 -0.02 0.16 0.02 -0.04 2.97 3.09 3hiyB1 CYS 146 HB3 0.01 -0.00 0.17 -0.04 2.97 3.11 3hiyB1 ALA 147 H 0.00 0.50 -0.14 -0.55 8.40 8.22 3hiyB1 ALA 147 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 3hiyB1 ALA 147 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3hiyB1 ILE 148 H -0.03 0.36 -0.35 -0.55 8.25 7.69 3hiyB1 ILE 148 HA -0.09 0.04 0.38 -0.75 4.18 3.76 3hiyB1 ILE 148 HB 0.01 0.07 0.16 -0.04 1.89 2.10 3hiyB1 ILE 148 HG12 0.06 0.01 0.01 -0.04 1.49 1.53 3hiyB1 ILE 148 HG13 -0.05 0.08 0.00 -0.04 1.21 1.21 3hiyB1 ILE 148 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.53 3hiyB1 ILE 148 HD13 -0.14 -0.04 -0.06 -0.04 0.88 0.60 3hiyB1 ARG 149 H -0.09 0.59 -0.08 -0.55 8.46 8.33 3hiyB1 ARG 149 HA 0.11 -0.10 0.30 -0.75 4.34 3.90 3hiyB1 ARG 149 HB2 -0.74 -0.05 0.10 -0.04 1.90 1.17 3hiyB1 ARG 149 HB3 -0.24 0.22 0.23 -0.04 1.80 1.97 3hiyB1 ARG 149 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.44 3hiyB1 ARG 149 HG3 0.10 -0.15 0.04 -0.04 1.67 1.62 3hiyB1 ARG 149 HD2 -1.02 -0.10 -0.25 -0.04 3.22 1.80 3hiyB1 ARG 149 HD3 -0.27 0.13 0.07 -0.04 3.22 3.10 3hiyB1 GLN 150 H 0.01 0.46 -0.33 -0.55 8.47 8.06 3hiyB1 GLN 150 HA 0.11 -0.05 0.31 -0.75 4.36 3.98 3hiyB1 GLN 150 HB2 0.05 0.17 0.07 -0.04 2.15 2.40 3hiyB1 GLN 150 HB3 0.07 -0.07 0.01 -0.04 2.02 1.98 3hiyB1 GLN 150 HG2 0.04 -0.07 -0.00 -0.04 2.40 2.32 3hiyB1 GLN 150 HG3 0.01 0.25 -0.03 -0.04 2.39 2.58 3hiyB1 GLN 150 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 3hiyB1 GLN 150 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 3hiyB1 VAL 151 H 0.10 0.40 -0.23 -0.55 8.24 7.95 3hiyB1 VAL 151 HA 0.20 0.01 0.47 -0.75 4.13 4.06 3hiyB1 VAL 151 HB 0.33 0.04 0.08 -0.04 2.12 2.53 3hiyB1 VAL 151 HG13 0.47 -0.02 -0.05 -0.04 0.97 1.33 3hiyB1 VAL 151 HG23 0.10 0.05 0.13 -0.04 0.95 1.18 3hiyB1 PHE 152 H 0.60 0.33 -0.43 -0.55 8.34 8.30 3hiyB1 PHE 152 HA 0.29 0.11 0.49 -0.75 4.62 4.75 3hiyB1 PHE 152 HB2 0.26 0.20 -0.10 -0.04 3.15 3.47 3hiyB1 PHE 152 HB3 0.26 -0.09 0.12 -0.04 3.06 3.32 3hiyB1 PHE 152 HD2 0.13 0.01 -0.16 -0.04 7.28 7.22 3hiyB1 PHE 152 HE2 -0.07 0.04 0.01 -0.04 7.38 7.31 3hiyB1 PHE 152 HZ -0.50 0.03 -0.24 -0.04 7.32 6.57 3hiyB1 PRO 153 HA 0.31 0.19 0.32 -0.51 4.44 4.75 3hiyB1 PRO 153 HB2 0.25 -0.04 0.08 -0.04 2.28 2.53 3hiyB1 PRO 153 HB3 0.18 0.05 0.05 -0.04 2.02 2.26 3hiyB1 PRO 153 HG2 0.17 -0.01 0.08 -0.04 2.03 2.24 3hiyB1 PRO 153 HG3 0.17 0.10 0.05 -0.04 2.03 2.31 3hiyB1 PRO 153 HD2 0.34 0.00 0.15 -0.04 3.68 4.13 3hiyB1 PRO 153 HD3 0.28 0.43 0.09 -0.04 3.65 4.41 3hiyB1 ASP 154 H 0.49 0.15 -0.14 -0.55 8.40 8.35 3hiyB1 ASP 154 HA 0.20 0.08 0.32 -0.75 4.63 4.48 3hiyB1 ASP 154 HB2 0.40 0.01 0.05 -0.04 2.71 3.14 3hiyB1 ASP 154 HB3 0.15 0.00 -0.01 -0.04 2.70 2.80 3hiyB1 PHE 155 H -0.43 0.25 -0.20 -0.55 8.34 7.41 3hiyB1 PHE 155 HA -0.50 0.05 0.59 -0.75 4.62 4.01 3hiyB1 PHE 155 HB2 -1.67 -0.04 0.08 -0.04 3.15 1.48 3hiyB1 PHE 155 HB3 -1.17 0.14 0.16 -0.04 3.06 2.15 3hiyB1 PHE 155 HD2 -0.86 0.00 -0.03 -0.04 7.28 6.35 3hiyB1 PHE 155 HE2 -0.31 0.06 -0.15 -0.04 7.38 6.94 3hiyB1 PHE 155 HZ -0.22 0.02 -0.06 -0.04 7.32 7.01 3hiyB1 TYR 156 H -0.07 0.48 0.03 -0.55 8.29 8.18 3hiyB1 TYR 156 HA -0.33 0.05 0.42 -0.75 4.56 3.94 3hiyB1 TYR 156 HB2 0.22 0.08 0.06 -0.04 3.06 3.38 3hiyB1 TYR 156 HB3 0.26 -0.04 -0.07 -0.04 2.98 3.09 3hiyB1 TYR 156 HD2 0.12 -0.03 -0.06 -0.04 7.15 7.14 3hiyB1 TYR 156 HE2 0.21 0.00 -0.07 -0.04 6.85 6.95 3hiyB1 GLY 157 H 0.23 0.70 0.00 -0.55 8.43 8.81 3hiyB1 GLY 157 HA2 0.49 -0.03 0.35 -0.51 4.01 4.31 3hiyB1 GLY 157 HA3 0.24 0.16 0.29 -0.51 4.01 4.18 3hiyB1 ALA 158 H -0.40 0.44 -0.37 -0.55 8.40 7.53 3hiyB1 ALA 158 HA -0.85 -0.02 0.36 -0.75 4.34 3.08 3hiyB1 ALA 158 HB3 -0.59 0.00 0.13 -0.04 1.41 0.91 3hiyB1 TYR 159 H -0.24 0.60 -0.11 -0.55 8.29 7.99 3hiyB1 TYR 159 HA -0.23 -0.02 0.35 -0.75 4.56 3.91 3hiyB1 TYR 159 HB2 -0.58 -0.01 0.12 -0.04 3.06 2.55 3hiyB1 TYR 159 HB3 -0.52 0.09 0.20 -0.04 2.98 2.71 3hiyB1 TYR 159 HD2 -0.25 -0.00 -0.07 -0.04 7.15 6.79 3hiyB1 TYR 159 HE2 -0.20 0.06 -0.40 -0.04 6.85 6.28 3hiyB1 ILE 160 H -0.16 0.88 -0.04 -0.55 8.25 8.38 3hiyB1 ILE 160 HA -0.58 0.01 0.36 -0.75 4.18 3.22 3hiyB1 ILE 160 HB -0.51 0.08 0.07 -0.04 1.89 1.49 3hiyB1 ILE 160 HG12 -0.23 0.14 0.04 -0.04 1.49 1.39 3hiyB1 ILE 160 HG13 -1.29 -0.07 -0.07 -0.04 1.21 -0.26 3hiyB1 ILE 160 HG23 -0.78 -0.04 -0.10 -0.04 0.93 -0.02 3hiyB1 ILE 160 HD13 -0.43 -0.02 -0.08 -0.04 0.88 0.31 3hiyB1 HIS 161 H 0.03 0.91 -0.16 -0.55 8.41 8.64 3hiyB1 HIS 161 HA 0.01 -0.06 0.38 -0.75 4.63 4.20 3hiyB1 HIS 161 HB2 0.22 0.09 0.08 -0.04 3.26 3.61 3hiyB1 HIS 161 HB3 0.04 0.08 0.20 -0.04 3.20 3.48 3hiyB1 HIS 161 HD2 0.04 -0.05 -0.14 -0.04 6.97 6.77 3hiyB1 HIS 161 HE1 0.13 -0.05 -0.04 -0.04 7.75 7.73 3hiyB1 LEU 162 H -0.08 0.79 -0.10 -0.55 8.37 8.44 3hiyB1 LEU 162 HA -0.06 -0.05 0.29 -0.75 4.35 3.77 3hiyB1 LEU 162 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 3hiyB1 LEU 162 HB3 0.28 -0.05 -0.03 -0.04 1.64 1.80 3hiyB1 LEU 162 HG 0.04 0.10 0.04 -0.04 1.64 1.78 3hiyB1 LEU 162 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 3hiyB1 LEU 162 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.61 3hiyB1 VAL 163 H -0.31 0.62 -0.12 -0.55 8.24 7.88 3hiyB1 VAL 163 HA -0.11 0.03 0.47 -0.75 4.13 3.77 3hiyB1 VAL 163 HB -0.57 0.11 0.11 -0.04 2.12 1.72 3hiyB1 VAL 163 HG13 -0.29 -0.01 -0.24 -0.04 0.97 0.40 3hiyB1 VAL 163 HG23 -1.36 0.02 -0.02 -0.04 0.95 -0.45 3hiyB1 LYS 164 H -0.15 0.64 -0.26 -0.55 8.42 8.10 3hiyB1 LYS 164 HA -0.04 -0.05 0.44 -0.75 4.32 3.92 3hiyB1 LYS 164 HB2 -0.07 0.22 0.18 -0.04 1.87 2.15 3hiyB1 LYS 164 HB3 -0.03 -0.12 -0.00 -0.04 1.79 1.60 3hiyB1 LYS 164 HG2 -0.06 -0.16 -0.00 -0.04 1.46 1.20 3hiyB1 LYS 164 HG3 -0.15 0.09 -0.04 -0.04 1.46 1.32 3hiyB1 LYS 164 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.48 3hiyB1 LYS 164 HD3 -0.06 0.09 -0.12 -0.04 1.68 1.55 3hiyB1 LYS 164 HE2 0.07 0.06 -0.02 -0.04 2.99 3.05 3hiyB1 LYS 164 HE3 0.03 -0.15 0.01 -0.04 2.99 2.83 3hiyB1 ALA 165 H -0.20 1.00 0.14 -0.55 8.40 8.79 3hiyB1 ALA 165 HA -0.03 -0.08 0.39 -0.75 4.34 3.87 3hiyB1 ALA 165 HB3 -0.21 0.01 0.04 -0.04 1.41 1.21 3hiyB1 TRP 166 H 0.31 0.79 -0.25 -0.55 7.97 8.27 3hiyB1 TRP 166 HA -0.29 -0.01 0.31 -0.75 4.62 3.88 3hiyB1 TRP 166 HB2 -0.56 -0.02 0.08 -0.04 3.23 2.69 3hiyB1 TRP 166 HB3 -0.18 0.06 0.21 -0.04 3.23 3.28 3hiyB1 TRP 166 HD1 -0.50 0.08 -0.04 -0.04 7.22 6.72 3hiyB1 TRP 166 HE1 -0.23 0.04 0.01 -0.04 10.20 9.98 3hiyB1 TRP 166 HE3 -0.08 0.20 0.08 -0.04 7.59 7.74 3hiyB1 TRP 166 HZ2 -0.46 0.28 -0.07 -0.04 7.44 7.16 3hiyB1 TRP 166 HZ3 -0.13 -0.04 -0.07 -0.04 7.13 6.85 3hiyB1 TRP 166 HH2 -1.71 -0.02 -0.12 -0.04 7.19 5.30 3hiyB1 GLY 167 H 0.11 0.75 -0.16 -0.55 8.43 8.57 3hiyB1 GLY 167 HA2 -1.15 -0.02 0.22 -0.51 4.01 2.56 3hiyB1 GLY 167 HA3 -0.25 0.03 0.29 -0.51 4.01 3.57 3hiyB1 LYS 168 H -0.12 1.08 0.00 -0.55 8.42 8.83 3hiyB1 LYS 168 HA -0.11 0.15 0.47 -0.75 4.32 4.07 3hiyB1 LYS 168 HB2 -0.04 0.11 0.14 -0.04 1.87 2.04 3hiyB1 LYS 168 HB3 -0.04 -0.04 0.00 -0.04 1.79 1.68 3hiyB1 LYS 168 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 3hiyB1 LYS 168 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.36 3hiyB1 LYS 168 HD2 0.00 0.04 -0.15 -0.04 1.69 1.55 3hiyB1 LYS 168 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 3hiyB1 LYS 168 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3hiyB1 LYS 168 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3hiyB1 ALA 169 H -0.07 0.52 0.02 -0.55 8.40 8.32 3hiyB1 ALA 169 HA -0.06 -0.11 0.29 -0.75 4.34 3.71 3hiyB1 ALA 169 HB3 -0.00 -0.00 -0.11 -0.04 1.41 1.26 3hiyB1 ARG 170 H -0.43 0.50 -0.53 -0.55 8.46 7.45 3hiyB1 ARG 170 HA -0.23 0.12 0.57 -0.75 4.34 4.05 3hiyB1 ARG 170 HB2 -1.24 -0.00 -0.05 -0.04 1.90 0.57 3hiyB1 ARG 170 HB3 -0.58 -0.10 0.09 -0.04 1.80 1.17 3hiyB1 ARG 170 HG2 -0.64 0.08 -0.00 -0.04 1.67 1.07 3hiyB1 ARG 170 HG3 -0.50 -0.05 -0.01 -0.04 1.67 1.07 3hiyB1 ARG 170 HD2 -0.17 0.04 -0.34 -0.04 3.22 2.71 3hiyB1 ARG 170 HD3 -0.09 0.18 -0.00 -0.04 3.22 3.27 3hiyB1 GLU 171 H -0.21 0.67 -0.25 -0.55 8.60 8.27 3hiyB1 GLU 171 HA -0.12 0.04 0.19 -0.75 4.29 3.65 3hiyB1 GLU 171 HB2 0.03 0.25 -0.08 -0.04 2.09 2.25 3hiyB1 GLU 171 HB3 -0.01 -0.12 0.22 -0.04 1.99 2.04 3hiyB1 GLU 171 HG2 -0.07 -0.03 0.00 -0.04 2.34 2.20 3hiyB1 GLU 171 HG3 -0.08 0.02 -0.14 -0.04 2.34 2.09 3hiyB1 VAL 172 H -0.44 0.67 -0.20 -0.55 8.24 7.71 3hiyB1 VAL 172 HA -0.28 0.08 0.69 -0.75 4.13 3.87 3hiyB1 VAL 172 HB -0.61 -0.11 0.02 -0.04 2.12 1.38 3hiyB1 VAL 172 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 3hiyB1 VAL 172 HG23 -1.20 0.04 -0.13 -0.04 0.95 -0.39 3hiyB1 ILE 173 H -0.21 0.28 -0.36 -0.55 8.25 7.41 3hiyB1 ILE 173 HA 0.02 0.11 0.44 -0.75 4.18 4.00 3hiyB1 ILE 173 HB -0.08 0.04 -0.08 -0.04 1.89 1.74 3hiyB1 ILE 173 HG12 -0.01 -0.06 -0.36 -0.04 1.49 1.03 3hiyB1 ILE 173 HG13 -0.05 0.01 -0.27 -0.04 1.21 0.85 3hiyB1 ILE 173 HG23 -0.00 -0.07 -0.21 -0.04 0.93 0.61 3hiyB1 ILE 173 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 3hiyB1 ALA 174 H -0.04 0.30 -0.38 -0.55 8.40 7.73 3hiyB1 ALA 174 HA -0.04 0.10 0.42 -0.75 4.34 4.06 3hiyB1 ALA 174 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 3hiyB1 PRO 175 HA -0.01 0.20 0.24 -0.51 4.44 4.36 3hiyB1 PRO 175 HB2 -0.00 0.06 0.04 -0.04 2.28 2.33 3hiyB1 PRO 175 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 3hiyB1 PRO 175 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3hiyB1 PRO 175 HG3 0.01 -0.05 0.07 -0.04 2.03 2.02 3hiyB1 PRO 175 HD2 -0.02 0.18 -0.01 -0.04 3.68 3.79 3hiyB1 PRO 175 HD3 0.00 0.07 -0.01 -0.04 3.65 3.68 3hiyB1 GLU 176 H -0.02 0.14 -0.05 -0.55 8.60 8.11 3hiyB1 GLU 176 HA -0.02 0.08 0.29 -0.75 4.29 3.88 3hiyB1 GLU 176 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.06 3hiyB1 GLU 176 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.95 3hiyB1 GLU 176 HG2 -0.02 0.03 0.15 -0.04 2.34 2.46 3hiyB1 GLU 176 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3hiyB1 ARG 177 H -0.04 0.26 -1.35 -0.55 8.46 6.79 3hiyB1 ARG 177 HA -0.04 0.19 0.86 -0.75 4.34 4.60 3hiyB1 ARG 177 HB2 -0.05 0.01 -0.02 -0.04 1.90 1.80 3hiyB1 ARG 177 HB3 -0.06 -0.04 0.20 -0.04 1.80 1.86 3hiyB1 ARG 177 HG2 -0.05 0.09 -0.05 -0.04 1.67 1.62 3hiyB1 ARG 177 HG3 -0.04 -0.10 -0.35 -0.04 1.67 1.14 3hiyB1 ARG 177 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.08 3hiyB1 ARG 177 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.09 3hiyB1 SER 178 H -0.04 0.47 0.14 -0.55 8.46 8.49 3hiyB1 SER 178 HA -0.04 0.03 0.36 -0.75 4.49 4.08 3hiyB1 SER 178 HB2 -0.05 -0.11 0.22 -0.04 3.95 3.98 3hiyB1 SER 178 HB3 -0.04 -0.05 -0.15 -0.04 3.93 3.65 3hiyB1 THR 179 H -0.08 0.36 -0.23 -0.55 8.28 7.79 3hiyB1 THR 179 HA -0.27 0.15 0.92 -0.75 4.39 4.44 3hiyB1 THR 179 HB -0.27 -0.00 0.25 -0.04 4.32 4.26 3hiyB1 THR 179 HG23 -0.06 0.03 0.01 -0.04 1.22 1.16 3hiyB1 PHE 180 H -0.11 0.54 0.21 -0.55 8.34 8.43 3hiyB1 PHE 180 HA -0.08 0.10 0.43 -0.75 4.62 4.32 3hiyB1 PHE 180 HB2 -0.11 0.19 -0.00 -0.04 3.15 3.19 3hiyB1 PHE 180 HB3 -0.09 -0.07 0.04 -0.04 3.06 2.90 3hiyB1 PHE 180 HD2 -0.15 0.00 -0.05 -0.04 7.28 7.05 3hiyB1 PHE 180 HE2 -0.34 0.01 -0.07 -0.04 7.38 6.94 3hiyB1 PHE 180 HZ -1.85 0.03 -0.10 -0.04 7.32 5.37 3hiyB1 ASN 181 H 0.17 0.13 0.17 -0.55 8.53 8.46 3hiyB1 ASN 181 HA 0.05 0.24 0.76 -0.75 4.76 5.06 3hiyB1 ASN 181 HB2 0.07 -0.06 0.14 -0.04 2.88 2.99 3hiyB1 ASN 181 HB3 0.07 0.14 0.04 -0.04 2.79 3.00 3hiyB1 ASN 181 HD21 0.14 0.07 0.06 -0.04 7.03 7.26 3hiyB1 ASN 181 HD22 0.09 0.11 0.02 -0.04 7.74 7.92 3hiyB1 SER 182 H 0.05 0.22 0.10 -0.55 8.46 8.28 3hiyB1 SER 182 HA 0.00 0.15 0.24 -0.75 4.49 4.13 3hiyB1 SER 182 HB2 0.07 -0.07 0.10 -0.04 3.95 4.00 3hiyB1 SER 182 HB3 0.05 0.09 0.01 -0.04 3.93 4.04 3hiyB1 PHE 183 H 0.20 0.02 -0.36 -0.55 8.34 7.65 3hiyB1 PHE 183 HA 0.01 0.16 0.30 -0.75 4.62 4.33 3hiyB1 PHE 183 HB2 0.03 -0.01 0.01 -0.04 3.15 3.13 3hiyB1 PHE 183 HB3 0.00 -0.02 0.03 -0.04 3.06 3.03 3hiyB1 PHE 183 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 3hiyB1 PHE 183 HE2 -0.08 0.02 -0.06 -0.04 7.38 7.22 3hiyB1 PHE 183 HZ -0.66 -0.13 0.03 -0.04 7.32 6.51 3hiyB1 THR 184 H 0.08 0.04 -0.15 -0.55 8.28 7.70 3hiyB1 THR 184 HA -0.29 0.02 0.36 -0.75 4.39 3.73 3hiyB1 THR 184 HB -0.13 0.07 0.10 -0.04 4.32 4.32 3hiyB1 THR 184 HG23 -0.34 0.02 -0.15 -0.04 1.22 0.70 3hiyB1 VAL 185 H -0.15 0.33 -0.35 -0.55 8.24 7.52 3hiyB1 VAL 185 HA -0.29 0.12 0.19 -0.75 4.13 3.39 3hiyB1 VAL 185 HB -0.07 -0.04 -0.09 -0.04 2.12 1.88 3hiyB1 VAL 185 HG13 0.08 0.02 -0.21 -0.04 0.97 0.83 3hiyB1 VAL 185 HG23 -0.12 -0.02 -0.20 -0.04 0.95 0.56 3hiyB1 THR 186 H -0.17 0.49 -0.12 -0.55 8.28 7.93 3hiyB1 THR 186 HA -0.25 0.03 0.40 -0.75 4.39 3.82 3hiyB1 THR 186 HB -0.18 0.01 0.11 -0.04 4.32 4.22 3hiyB1 THR 186 HG23 -0.19 -0.03 -0.08 -0.04 1.22 0.88 3hiyB1 THR 187 H -0.35 0.31 -0.59 -0.55 8.28 7.10 3hiyB1 THR 187 HA -0.12 -0.05 -0.05 -0.75 4.39 3.43 3hiyB1 THR 187 HB -0.32 0.16 0.08 -0.04 4.32 4.20 3hiyB1 THR 187 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 3hiyB1 ALA 189 HA 0.43 -0.08 0.29 -0.75 4.34 4.22 3hiyB1 ALA 189 HB3 -0.49 -0.02 0.00 -0.04 1.41 0.86 3hiyB1 LEU 190 H -0.01 0.57 -1.04 -0.55 8.37 7.34 3hiyB1 LEU 190 HA 0.08 0.01 0.35 -0.75 4.35 4.03 3hiyB1 LEU 190 HB2 -0.02 0.11 0.08 -0.04 1.64 1.77 3hiyB1 LEU 190 HB3 0.00 -0.10 0.08 -0.04 1.64 1.59 3hiyB1 LEU 190 HG -0.08 0.30 -0.07 -0.04 1.64 1.75 3hiyB1 LEU 190 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.75 3hiyB1 LEU 190 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 3hiyB1 VAL 192 HA -0.60 -0.10 0.26 -0.75 4.13 2.94 3hiyB1 VAL 192 HB 0.14 0.17 0.01 -0.04 2.12 2.40 3hiyB1 VAL 192 HG13 -0.11 -0.01 -0.26 -0.04 0.97 0.55 3hiyB1 VAL 192 HG23 -0.66 -0.00 0.05 -0.04 0.95 0.29 3hiyB1 LEU 193 H -0.02 0.47 -1.30 -0.55 8.37 6.97 3hiyB1 LEU 193 HA -0.04 0.02 0.44 -0.75 4.35 4.01 3hiyB1 LEU 193 HB2 0.01 0.20 0.05 -0.04 1.64 1.86 3hiyB1 LEU 193 HB3 0.06 -0.07 -0.19 -0.04 1.64 1.40 3hiyB1 LEU 193 HG -0.09 0.35 -0.03 -0.04 1.64 1.83 3hiyB1 LEU 193 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 3hiyB1 LEU 193 HD23 -0.60 -0.03 -0.10 -0.04 0.89 0.12 3hiyB1 GLN 194 H -0.06 0.55 0.23 -0.55 8.47 8.63 3hiyB1 GLN 194 HA -0.10 0.21 0.50 -0.75 4.36 4.22 3hiyB1 GLN 194 HB2 -0.07 -0.02 -0.04 -0.04 2.15 1.97 3hiyB1 GLN 194 HB3 -0.08 -0.05 -0.12 -0.04 2.02 1.73 3hiyB1 GLN 194 HG2 -0.16 0.07 -0.32 -0.04 2.40 1.95 3hiyB1 GLN 194 HG3 -0.06 0.25 0.03 -0.04 2.39 2.58 3hiyB1 GLN 194 HE21 0.17 0.12 0.29 -0.04 6.97 7.51 3hiyB1 GLN 194 HE22 -0.21 0.73 0.23 -0.04 7.69 8.40 3hiyB1 GLU 195 H -0.12 0.20 -0.31 -0.55 8.60 7.82 3hiyB1 GLU 195 HA -0.01 0.04 0.31 -0.75 4.29 3.88 3hiyB1 GLU 195 HB2 -0.15 0.17 0.04 -0.04 2.09 2.10 3hiyB1 GLU 195 HB3 0.04 -0.03 0.03 -0.04 1.99 2.00 3hiyB1 GLU 195 HG2 -0.11 -0.06 -0.04 -0.04 2.34 2.09 3hiyB1 GLU 195 HG3 -0.26 0.03 -0.00 -0.04 2.34 2.07 3hiyB1 LEU 196 H -0.03 0.28 -0.41 -0.55 8.37 7.67 3hiyB1 LEU 196 HA 0.05 0.09 0.76 -0.75 4.35 4.50 3hiyB1 LEU 196 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 3hiyB1 LEU 196 HB3 0.13 -0.08 0.10 -0.04 1.64 1.75 3hiyB1 LEU 196 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 3hiyB1 LEU 196 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 3hiyB1 LEU 196 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 3hiyB1 GLY 197 H 0.02 0.41 -0.44 -0.55 8.43 7.87 3hiyB1 GLY 197 HA2 0.07 0.06 0.36 -0.51 4.01 3.98 3hiyB1 GLY 197 HA3 0.06 0.02 0.61 -0.51 4.01 4.19 3hiyB1 LEU 198 H 0.06 0.80 0.08 -0.55 8.37 8.76 3hiyB1 LEU 198 HA 0.23 0.12 0.65 -0.75 4.35 4.60 3hiyB1 LEU 198 HB2 0.08 0.04 0.06 -0.04 1.64 1.78 3hiyB1 LEU 198 HB3 0.12 -0.06 0.10 -0.04 1.64 1.75 3hiyB1 LEU 198 HG 0.07 0.11 -0.26 -0.04 1.64 1.51 3hiyB1 LEU 198 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.01 3hiyB1 LEU 198 HD23 -0.26 0.00 -0.01 -0.04 0.89 0.58 3hiyB1 LEU 199 H -0.07 0.27 -0.15 -0.55 8.37 7.87 3hiyB1 LEU 199 HA -1.03 0.14 0.38 -0.75 4.35 3.08 3hiyB1 LEU 199 HB2 -0.03 -0.01 -0.37 -0.04 1.64 1.19 3hiyB1 LEU 199 HB3 -0.17 -0.07 -0.18 -0.04 1.64 1.18 3hiyB1 LEU 199 HG -0.29 0.11 0.04 -0.04 1.64 1.46 3hiyB1 LEU 199 HD13 -0.32 -0.01 0.06 -0.04 0.93 0.62 3hiyB1 LEU 199 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 3hiyB1 PRO 200 HA -0.28 0.14 0.74 -0.51 4.44 4.54 3hiyB1 PRO 200 HB2 -0.47 0.04 -0.17 -0.04 2.28 1.64 3hiyB1 PRO 200 HB3 -0.17 0.04 -0.01 -0.04 2.02 1.83 3hiyB1 PRO 200 HG2 -0.89 -0.01 -0.08 -0.04 2.03 1.01 3hiyB1 PRO 200 HG3 -0.33 0.09 -0.20 -0.04 2.03 1.55 3hiyB1 PRO 200 HD2 -0.70 0.09 0.14 -0.04 3.68 3.16 3hiyB1 PRO 200 HD3 -1.87 0.15 -0.02 -0.04 3.65 1.87 3hiyB1 VAL 201 H -0.22 0.13 0.16 -0.55 8.24 7.77 3hiyB1 VAL 201 HA -0.19 0.16 0.68 -0.75 4.13 4.02 3hiyB1 VAL 201 HB -0.11 -0.05 0.19 -0.04 2.12 2.11 3hiyB1 VAL 201 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.64 3hiyB1 VAL 201 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 3hiyB1 PHE 202 H 0.05 0.55 0.23 -0.55 8.34 8.62 3hiyB1 PHE 202 HA -0.03 0.09 0.42 -0.75 4.62 4.34 3hiyB1 PHE 202 HB2 -0.06 -0.05 0.05 -0.04 3.15 3.06 3hiyB1 PHE 202 HB3 -0.04 -0.10 0.04 -0.04 3.06 2.92 3hiyB1 PHE 202 HD2 -0.12 0.09 -0.02 -0.04 7.28 7.20 3hiyB1 PHE 202 HE2 -0.17 0.06 0.01 -0.04 7.38 7.24 3hiyB1 PHE 202 HZ -0.21 0.01 -0.03 -0.04 7.32 7.05 3hiyB1 SER 203 H -0.00 0.46 0.06 -0.55 8.46 8.44 3hiyB1 SER 203 HA 0.08 0.36 0.16 -0.75 4.49 4.34 3hiyB1 SER 203 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 3hiyB1 SER 203 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 3hiyB1 LYS 204 H 0.09 0.07 -0.42 -0.55 8.42 7.60 3hiyB1 LYS 204 HA 0.09 0.23 0.90 -0.75 4.32 4.78 3hiyB1 LYS 204 HB2 0.05 -0.04 -0.09 -0.04 1.87 1.74 3hiyB1 LYS 204 HB3 0.06 -0.03 0.15 -0.04 1.79 1.93 3hiyB1 LYS 204 HG2 0.06 0.03 -0.04 -0.04 1.46 1.46 3hiyB1 LYS 204 HG3 0.06 0.05 0.02 -0.04 1.46 1.55 3hiyB1 LYS 204 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3hiyB1 LYS 204 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 3hiyB1 LYS 204 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 3hiyB1 LYS 204 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 3hiyB1 PRO 205 HA 0.11 -0.06 0.61 -0.51 4.44 4.59 3hiyB1 PRO 205 HB2 0.16 0.10 -0.72 -0.04 2.28 1.78 3hiyB1 PRO 205 HB3 0.14 -0.09 -0.12 -0.04 2.02 1.91 3hiyB1 PRO 205 HG2 0.21 0.06 -0.04 -0.04 2.03 2.22 3hiyB1 PRO 205 HG3 0.26 -0.00 -0.02 -0.04 2.03 2.22 3hiyB1 PRO 205 HD2 0.15 0.16 0.04 -0.04 3.68 3.98 3hiyB1 PRO 205 HD3 0.16 0.23 -0.15 -0.04 3.65 3.85 3hiyB1 THR 206 H 0.09 -0.03 0.18 -0.55 8.28 7.97 3hiyB1 THR 206 HA 0.08 0.28 0.90 -0.75 4.39 4.89 3hiyB1 THR 206 HB 0.05 -0.02 0.12 -0.04 4.32 4.42 3hiyB1 THR 206 HG23 0.06 0.07 -0.26 -0.04 1.22 1.05 3hiyB1 GLY 207 H 0.11 0.59 0.07 -0.55 8.43 8.66 3hiyB1 GLY 207 HA2 0.07 0.06 0.57 -0.51 4.01 4.20 3hiyB1 GLY 207 HA3 0.14 -0.00 0.27 -0.51 4.01 3.90 3hiyB1 GLU 208 H -0.01 0.13 0.14 -0.55 8.60 8.31 3hiyB1 GLU 208 HA -0.19 0.13 0.38 -0.75 4.29 3.86 3hiyB1 GLU 208 HB2 -0.40 -0.07 0.12 -0.04 2.09 1.69 3hiyB1 GLU 208 HB3 -1.22 0.07 -0.06 -0.04 1.99 0.73 3hiyB1 GLU 208 HG2 -0.22 0.05 0.08 -0.04 2.34 2.21 3hiyB1 GLU 208 HG3 -0.10 -0.02 0.09 -0.04 2.34 2.27 3hiyB1 PHE 209 H 0.18 -0.08 -0.52 -0.55 8.34 7.36 3hiyB1 PHE 209 HA 0.10 0.26 0.79 -0.75 4.62 5.01 3hiyB1 PHE 209 HB2 0.37 -0.06 -0.03 -0.04 3.15 3.39 3hiyB1 PHE 209 HB3 -0.01 0.10 0.11 -0.04 3.06 3.23 3hiyB1 PHE 209 HD2 0.10 -0.02 -0.18 -0.04 7.28 7.14 3hiyB1 PHE 209 HE2 0.15 0.04 -0.06 -0.04 7.38 7.47 3hiyB1 PHE 209 HZ -0.16 -0.01 -0.04 -0.04 7.32 7.08 3hiyB1 GLY 210 H 0.16 0.61 -0.34 -0.55 8.43 8.31 3hiyB1 GLY 210 HA2 0.19 0.11 0.16 -0.51 4.01 3.97 3hiyB1 GLY 210 HA3 0.28 0.12 0.44 -0.51 4.01 4.34 3hiyB1 GLU 211 H 0.32 -0.15 -0.41 -0.55 8.60 7.82 3hiyB1 GLU 211 HA -0.01 0.23 0.57 -0.75 4.29 4.33 3hiyB1 GLU 211 HB2 0.06 0.08 -0.11 -0.04 2.09 2.08 3hiyB1 GLU 211 HB3 -0.12 -0.12 -0.38 -0.04 1.99 1.32 3hiyB1 GLU 211 HG2 0.21 0.30 -0.02 -0.04 2.34 2.78 3hiyB1 GLU 211 HG3 0.40 0.05 -0.23 -0.04 2.34 2.52 3hiyB1 LEU 212 H -0.02 0.68 0.33 -0.55 8.37 8.81 3hiyB1 LEU 212 HA 0.08 -0.04 0.77 -0.75 4.35 4.41 3hiyB1 LEU 212 HB2 0.07 0.08 0.14 -0.04 1.64 1.89 3hiyB1 LEU 212 HB3 0.11 -0.05 0.05 -0.04 1.64 1.71 3hiyB1 LEU 212 HG -0.03 0.06 -0.13 -0.04 1.64 1.50 3hiyB1 LEU 212 HD13 0.12 0.04 -0.05 -0.04 0.93 0.99 3hiyB1 LEU 212 HD23 -0.49 -0.01 -0.09 -0.04 0.89 0.26 3hiyB1 THR 213 H 0.06 0.10 0.20 -0.55 8.28 8.10 3hiyB1 THR 213 HA 0.06 0.25 0.87 -0.75 4.39 4.82 3hiyB1 THR 213 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 3hiyB1 THR 213 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 3hiyB1 VAL 214 H 0.04 0.19 0.13 -0.55 8.24 8.06 3hiyB1 VAL 214 HA 0.02 0.12 0.45 -0.75 4.13 3.96 3hiyB1 VAL 214 HB 0.03 -0.04 0.12 -0.04 2.12 2.20 3hiyB1 VAL 214 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 3hiyB1 VAL 214 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 3hiyB1 ALA 215 H 0.04 0.05 -0.14 -0.55 8.40 7.79 3hiyB1 ALA 215 HA 0.04 0.12 0.39 -0.75 4.34 4.13 3hiyB1 ALA 215 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 3hiyB1 ASP 216 H 0.05 -0.08 -0.29 -0.55 8.40 7.54 3hiyB1 ASP 216 HA 0.07 0.11 0.44 -0.75 4.63 4.50 3hiyB1 ASP 216 HB2 0.06 0.06 0.14 -0.04 2.71 2.93 3hiyB1 ASP 216 HB3 0.11 0.11 -0.03 -0.04 2.70 2.86 3hiyB1 ALA 217 H 0.04 0.24 -0.30 -0.55 8.40 7.83 3hiyB1 ALA 217 HA 0.30 0.06 0.23 -0.75 4.34 4.17 3hiyB1 ALA 217 HB3 -0.14 -0.01 0.06 -0.04 1.41 1.27 3hiyB1 GLU 218 H 0.05 0.61 0.01 -0.55 8.60 8.72 3hiyB1 GLU 218 HA 0.06 0.05 0.25 -0.75 4.29 3.89 3hiyB1 GLU 218 HB2 0.04 0.02 0.08 -0.04 2.09 2.20 3hiyB1 GLU 218 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 3hiyB1 GLU 218 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 3hiyB1 GLU 218 HG3 0.03 0.10 0.02 -0.04 2.34 2.45 3hiyB1 LEU 220 HA 0.02 -0.11 0.36 -0.75 4.35 3.87 3hiyB1 LEU 220 HB2 0.07 0.15 0.13 -0.04 1.64 1.95 3hiyB1 LEU 220 HB3 -0.10 0.03 -0.08 -0.04 1.64 1.45 3hiyB1 LEU 220 HG -0.16 -0.04 -0.06 -0.04 1.64 1.34 3hiyB1 LEU 220 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 3hiyB1 LEU 220 HD23 -0.21 0.03 -0.11 -0.04 0.89 0.56 3hiyB1 LEU 221 H 0.10 0.71 -0.63 -0.55 8.37 7.99 3hiyB1 LEU 221 HA 0.09 -0.01 0.39 -0.75 4.35 4.06 3hiyB1 LEU 221 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 3hiyB1 LEU 221 HB3 0.08 -0.01 0.03 -0.04 1.64 1.70 3hiyB1 LEU 221 HG 0.16 0.03 -0.02 -0.04 1.64 1.77 3hiyB1 LEU 221 HD13 0.10 -0.03 -0.34 -0.04 0.93 0.62 3hiyB1 LEU 221 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3hiyB1 GLN 222 H 0.07 0.40 0.14 -0.55 8.47 8.53 3hiyB1 GLN 222 HA 0.06 0.10 0.68 -0.75 4.36 4.45 3hiyB1 GLN 222 HB2 0.04 0.05 0.07 -0.04 2.15 2.27 3hiyB1 GLN 222 HB3 0.04 -0.07 0.00 -0.04 2.02 1.94 3hiyB1 GLN 222 HG2 0.04 -0.05 0.05 -0.04 2.40 2.39 3hiyB1 GLN 222 HG3 0.05 0.04 0.01 -0.04 2.39 2.44 3hiyB1 GLN 222 HE21 0.03 -0.09 0.00 -0.04 6.97 6.88 3hiyB1 GLN 222 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 3hiyB1 GLU 223 H 0.06 0.14 -0.15 -0.55 8.60 8.11 3hiyB1 GLU 223 HA 0.02 0.07 0.59 -0.75 4.29 4.22 3hiyB1 GLU 223 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 3hiyB1 GLU 223 HB3 0.04 0.09 0.04 -0.04 1.99 2.12 3hiyB1 GLU 223 HG2 0.01 -0.06 0.01 -0.04 2.34 2.27 3hiyB1 GLU 223 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3hiyB1 PHE 224 H 0.18 0.32 -0.14 -0.55 8.34 8.15 3hiyB1 PHE 224 HA -0.03 -0.03 0.51 -0.75 4.62 4.31 3hiyB1 PHE 224 HB2 -0.07 -0.02 0.00 -0.04 3.15 3.02 3hiyB1 PHE 224 HB3 -0.01 0.07 0.07 -0.04 3.06 3.14 3hiyB1 PHE 224 HD2 -0.01 -0.02 -0.19 -0.04 7.28 7.02 3hiyB1 PHE 224 HE2 0.04 0.03 -0.32 -0.04 7.38 7.09 3hiyB1 PHE 224 HZ -0.03 -0.07 -0.48 -0.04 7.32 6.69 3hiyB1 LYS 225 H -0.68 0.17 0.16 -0.55 8.42 7.52 3hiyB1 LYS 225 HA -0.30 0.16 0.87 -0.75 4.32 4.30 3hiyB1 LYS 225 HB2 -0.24 -0.07 0.09 -0.04 1.87 1.60 3hiyB1 LYS 225 HB3 -0.19 0.06 0.01 -0.04 1.79 1.64 3hiyB1 LYS 225 HG2 -0.11 0.08 -0.15 -0.04 1.46 1.24 3hiyB1 LYS 225 HG3 -0.09 -0.11 -0.02 -0.04 1.46 1.20 3hiyB1 LYS 225 HD2 -0.07 -0.09 0.04 -0.04 1.69 1.53 3hiyB1 LYS 225 HD3 -0.09 0.44 -0.13 -0.04 1.68 1.87 3hiyB1 LYS 225 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.84 3hiyB1 LYS 225 HE3 -0.03 -0.15 -0.02 -0.04 2.99 2.75 3hiyB1 LEU 226 H -0.25 0.12 0.06 -0.55 8.37 7.76 3hiyB1 LEU 226 HA -0.39 0.18 0.63 -0.75 4.35 4.02 3hiyB1 LEU 226 HB2 -0.09 -0.04 0.08 -0.04 1.64 1.54 3hiyB1 LEU 226 HB3 -0.48 -0.01 0.05 -0.04 1.64 1.15 3hiyB1 LEU 226 HG 0.17 0.03 -0.03 -0.04 1.64 1.77 3hiyB1 LEU 226 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 3hiyB1 LEU 226 HD23 -0.34 0.03 0.05 -0.04 0.89 0.60 3hiyB1 PRO 227 HA -0.05 0.14 0.48 -0.51 4.44 4.49 3hiyB1 PRO 227 HB2 0.21 -0.15 0.03 -0.04 2.28 2.34 3hiyB1 PRO 227 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 3hiyB1 PRO 227 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 3hiyB1 PRO 227 HG3 -0.04 0.13 0.10 -0.04 2.03 2.19 3hiyB1 PRO 227 HD2 -0.57 0.04 0.22 -0.04 3.68 3.33 3hiyB1 PRO 227 HD3 -0.20 0.35 0.23 -0.04 3.65 3.99 3hiyB1 PRO 228 HA 0.00 0.13 0.35 -0.51 4.44 4.42 3hiyB1 PRO 228 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.25 3hiyB1 PRO 228 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3hiyB1 PRO 228 HG2 -0.02 0.02 0.10 -0.04 2.03 2.10 3hiyB1 PRO 228 HG3 -0.03 0.08 0.11 -0.04 2.03 2.15 3hiyB1 PRO 228 HD2 -0.02 0.08 0.23 -0.04 3.68 3.94 3hiyB1 PRO 228 HD3 -0.04 0.24 0.21 -0.04 3.65 4.02 3hiyB1 ILE 229 H 0.02 0.14 -0.29 -0.55 8.25 7.57 3hiyB1 ILE 229 HA -0.04 0.02 0.32 -0.75 4.18 3.73 3hiyB1 ILE 229 HB -0.06 -0.00 0.07 -0.04 1.89 1.86 3hiyB1 ILE 229 HG12 -0.16 0.04 -0.03 -0.04 1.49 1.31 3hiyB1 ILE 229 HG13 -0.16 -0.03 0.02 -0.04 1.21 1.00 3hiyB1 ILE 229 HG23 -0.11 0.02 -0.10 -0.04 0.93 0.69 3hiyB1 ILE 229 HD13 -0.07 -0.00 0.02 -0.04 0.88 0.79 3hiyB1 TYR 230 H 0.21 0.61 -0.48 -0.55 8.29 8.08 3hiyB1 TYR 230 HA -0.03 0.00 0.31 -0.75 4.56 4.08 3hiyB1 TYR 230 HB2 -0.03 0.30 0.01 -0.04 3.06 3.29 3hiyB1 TYR 230 HB3 0.10 -0.02 0.03 -0.04 2.98 3.05 3hiyB1 TYR 230 HD2 -0.22 -0.02 0.01 -0.04 7.15 6.88 3hiyB1 TYR 230 HE2 -1.15 -0.00 -0.01 -0.04 6.85 5.64 3hiyB1 ASP 231 H 0.07 0.50 -0.30 -0.55 8.40 8.13 3hiyB1 ASP 231 HA 0.23 0.12 0.56 -0.75 4.63 4.78 3hiyB1 ASP 231 HB2 0.03 0.02 0.07 -0.04 2.71 2.78 3hiyB1 ASP 231 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 3hiyB1 SER 232 H 0.01 0.37 -0.13 -0.55 8.46 8.17 3hiyB1 SER 232 HA 0.03 0.11 0.76 -0.75 4.49 4.64 3hiyB1 SER 232 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 3hiyB1 SER 232 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 3hiyB1 LEU 233 H 0.02 0.39 -0.49 -0.55 8.37 7.75 3hiyB1 LEU 233 HA -0.00 0.08 0.57 -0.75 4.35 4.24 3hiyB1 LEU 233 HB2 0.02 0.32 0.11 -0.04 1.64 2.04 3hiyB1 LEU 233 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 3hiyB1 LEU 233 HG -0.14 -0.09 -0.31 -0.04 1.64 1.06 3hiyB1 LEU 233 HD13 -0.17 0.07 -0.21 -0.04 0.93 0.58 3hiyB1 LEU 233 HD23 -0.63 -0.00 -0.03 -0.04 0.89 0.19 3hiyB1 HIS 234 H 0.13 0.22 -0.36 -0.55 8.41 7.85 3hiyB1 HIS 234 HA 0.21 0.14 0.42 -0.75 4.63 4.64 3hiyB1 HIS 234 HB2 -0.03 0.06 0.06 -0.04 3.26 3.31 3hiyB1 HIS 234 HB3 -0.01 0.00 0.03 -0.04 3.20 3.17 3hiyB1 HIS 234 HD2 -0.22 -0.05 0.04 -0.04 6.97 6.70 3hiyB1 HIS 234 HE1 -0.51 0.02 -0.04 -0.04 7.75 7.18 3hiyB1 ASP 235 H 0.10 0.13 -0.21 -0.55 8.40 7.87 3hiyB1 ASP 235 HA 0.08 0.23 0.82 -0.75 4.63 5.01 3hiyB1 ASP 235 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 3hiyB1 ASP 235 HB3 0.04 -0.00 0.17 -0.04 2.70 2.87 3hiyB1 ASP 236 H 0.06 0.24 -0.37 -0.55 8.40 7.78 3hiyB1 ASP 236 HA 0.03 0.15 0.82 -0.75 4.63 4.88 3hiyB1 ASP 236 HB2 0.02 0.12 -0.07 -0.04 2.71 2.73 3hiyB1 ASP 236 HB3 0.01 0.10 0.22 -0.04 2.70 2.99 3hiyB1 ASP 237 H 0.03 0.26 0.04 -0.55 8.40 8.19 3hiyB1 ASP 237 HA 0.05 0.11 0.51 -0.75 4.63 4.54 3hiyB1 ASP 237 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 3hiyB1 ASP 237 HB3 0.03 0.13 0.05 -0.04 2.70 2.87 3hiyB1 GLU 238 H 0.01 0.05 -0.18 -0.55 8.60 7.94 3hiyB1 GLU 238 HA 0.01 0.21 0.62 -0.75 4.29 4.37 3hiyB1 GLU 238 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3hiyB1 GLU 238 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 3hiyB1 GLU 238 HG2 -0.01 -0.00 -0.15 -0.04 2.34 2.14 3hiyB1 GLU 238 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 3hiyB1 LYS 239 H 0.00 0.10 -0.20 -0.55 8.42 7.77 3hiyB1 LYS 239 HA -0.02 0.10 0.47 -0.75 4.32 4.11 3hiyB1 LYS 239 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.86 3hiyB1 LYS 239 HB3 -0.03 0.10 0.06 -0.04 1.79 1.87 3hiyB1 LYS 239 HG2 -0.09 0.01 -0.08 -0.04 1.46 1.26 3hiyB1 LYS 239 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 3hiyB1 LYS 239 HD2 -0.05 0.04 -0.12 -0.04 1.69 1.52 3hiyB1 LYS 239 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3hiyB1 LYS 239 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.87 3hiyB1 LYS 239 HE3 -0.01 0.08 0.04 -0.04 2.99 3.05 3hiyB1 LEU 240 H 0.00 0.58 0.09 -0.55 8.37 8.49 3hiyB1 LEU 240 HA -0.07 0.03 0.49 -0.75 4.35 4.05 3hiyB1 LEU 240 HB2 0.02 0.27 0.19 -0.04 1.64 2.08 3hiyB1 LEU 240 HB3 0.03 -0.04 0.16 -0.04 1.64 1.75 3hiyB1 LEU 240 HG -0.00 -0.00 -0.30 -0.04 1.64 1.29 3hiyB1 LEU 240 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 3hiyB1 LEU 240 HD23 0.05 0.03 -0.10 -0.04 0.89 0.83 3hiyB1 GLY 241 H 0.03 0.43 -0.18 -0.55 8.43 8.16 3hiyB1 GLY 241 HA2 0.08 0.02 0.40 -0.51 4.01 4.00 3hiyB1 GLY 241 HA3 0.06 0.21 0.28 -0.51 4.01 4.04 3hiyB1 GLU 242 H 0.04 0.28 -0.58 -0.55 8.60 7.80 3hiyB1 GLU 242 HA 0.16 0.02 0.47 -0.75 4.29 4.19 3hiyB1 GLU 242 HB2 0.00 0.24 0.20 -0.04 2.09 2.50 3hiyB1 GLU 242 HB3 0.05 -0.07 0.00 -0.04 1.99 1.94 3hiyB1 GLU 242 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 3hiyB1 GLU 242 HG3 -0.00 -0.07 0.04 -0.04 2.34 2.27 3hiyB1 ALA 243 H 0.01 0.45 -0.02 -0.55 8.40 8.29 3hiyB1 ALA 243 HA 0.05 0.00 0.44 -0.75 4.34 4.08 3hiyB1 ALA 243 HB3 -0.21 0.02 0.13 -0.04 1.41 1.30 3hiyB1 VAL 244 H 0.16 0.70 -0.03 -0.55 8.24 8.52 3hiyB1 VAL 244 HA 0.20 0.03 0.39 -0.75 4.13 3.99 3hiyB1 VAL 244 HB 0.12 0.07 0.10 -0.04 2.12 2.37 3hiyB1 VAL 244 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.79 3hiyB1 VAL 244 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 3hiyB1 PHE 245 H 0.34 0.57 -0.25 -0.55 8.34 8.44 3hiyB1 PHE 245 HA 0.18 -0.01 0.38 -0.75 4.62 4.42 3hiyB1 PHE 245 HB2 0.19 0.06 0.14 -0.04 3.15 3.50 3hiyB1 PHE 245 HB3 0.15 0.09 0.23 -0.04 3.06 3.48 3hiyB1 PHE 245 HD2 0.26 0.01 -0.06 -0.04 7.28 7.44 3hiyB1 PHE 245 HE2 -0.10 -0.02 -0.01 -0.04 7.38 7.22 3hiyB1 PHE 245 HZ -0.08 0.17 0.08 -0.04 7.32 7.45 3hiyB1 PHE 246 H 0.38 0.62 -0.16 -0.55 8.34 8.63 3hiyB1 PHE 246 HA -0.03 -0.01 0.44 -0.75 4.62 4.26 3hiyB1 PHE 246 HB2 0.09 -0.00 0.13 -0.04 3.15 3.33 3hiyB1 PHE 246 HB3 0.07 0.21 0.22 -0.04 3.06 3.52 3hiyB1 PHE 246 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 3hiyB1 PHE 246 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 3hiyB1 PHE 246 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.27 3hiyB1 CYS 247 H 0.23 0.53 -0.12 -0.55 8.50 8.59 3hiyB1 CYS 247 HA -0.11 -0.02 0.38 -0.75 4.58 4.08 3hiyB1 CYS 247 HB2 -0.11 0.11 0.12 -0.04 2.97 3.05 3hiyB1 CYS 247 HB3 -0.47 -0.02 -0.03 -0.04 2.97 2.42 3hiyB1 LEU 248 H 0.06 0.65 -0.11 -0.55 8.37 8.43 3hiyB1 LEU 248 HA 0.11 -0.00 0.49 -0.75 4.35 4.20 3hiyB1 LEU 248 HB2 -0.10 0.11 0.15 -0.04 1.64 1.76 3hiyB1 LEU 248 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.47 3hiyB1 LEU 248 HG 0.13 0.12 0.02 -0.04 1.64 1.87 3hiyB1 LEU 248 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.96 3hiyB1 LEU 248 HD23 -0.22 -0.00 -0.05 -0.04 0.89 0.57 3hiyB1 GLN 249 H -0.35 0.69 -0.10 -0.55 8.47 8.16 3hiyB1 GLN 249 HA -0.25 0.02 0.38 -0.75 4.36 3.76 3hiyB1 GLN 249 HB2 -0.41 0.16 0.20 -0.04 2.15 2.07 3hiyB1 GLN 249 HB3 -0.26 -0.10 -0.05 -0.04 2.02 1.57 3hiyB1 GLN 249 HG2 -0.43 -0.01 -0.13 -0.04 2.40 1.79 3hiyB1 GLN 249 HG3 -0.98 0.18 0.05 -0.04 2.39 1.60 3hiyB1 GLN 249 HE21 0.17 -0.16 0.05 -0.04 6.97 7.00 3hiyB1 GLN 249 HE22 -0.01 0.76 0.11 -0.04 7.69 8.51 3hiyB1 ARG 250 H -0.35 0.62 -0.06 -0.55 8.46 8.12 3hiyB1 ARG 250 HA -0.17 -0.04 0.42 -0.75 4.34 3.79 3hiyB1 ARG 250 HB2 -0.26 0.11 0.11 -0.04 1.90 1.82 3hiyB1 ARG 250 HB3 -0.12 -0.03 -0.03 -0.04 1.80 1.58 3hiyB1 ARG 250 HG2 -1.06 0.04 -0.03 -0.04 1.67 0.59 3hiyB1 ARG 250 HG3 -0.22 -0.01 -0.01 -0.04 1.67 1.39 3hiyB1 ARG 250 HD2 -0.16 -0.03 -0.02 -0.04 3.22 2.97 3hiyB1 ARG 250 HD3 -0.20 -0.03 -0.01 -0.04 3.22 2.94 3hiyB1 PHE 251 H 0.11 0.54 -0.33 -0.55 8.34 8.11 3hiyB1 PHE 251 HA -0.04 -0.01 0.49 -0.75 4.62 4.31 3hiyB1 PHE 251 HB2 0.17 0.03 0.07 -0.04 3.15 3.37 3hiyB1 PHE 251 HB3 -0.01 0.09 0.26 -0.04 3.06 3.36 3hiyB1 PHE 251 HD2 -0.03 0.03 0.01 -0.04 7.28 7.25 3hiyB1 PHE 251 HE2 -0.19 0.07 -0.01 -0.04 7.38 7.21 3hiyB1 PHE 251 HZ 0.26 -0.05 -0.05 -0.04 7.32 7.44 3hiyB1 ALA 252 H 0.03 0.80 0.02 -0.55 8.40 8.71 3hiyB1 ALA 252 HA -0.07 -0.02 0.35 -0.75 4.34 3.84 3hiyB1 ALA 252 HB3 -0.14 0.00 -0.04 -0.04 1.41 1.19 3hiyB1 GLU 253 H -0.10 0.62 -0.25 -0.55 8.60 8.32 3hiyB1 GLU 253 HA -0.08 -0.01 0.34 -0.75 4.29 3.79 3hiyB1 GLU 253 HB2 -0.11 0.21 0.11 -0.04 2.09 2.26 3hiyB1 GLU 253 HB3 -0.09 0.04 0.14 -0.04 1.99 2.05 3hiyB1 GLU 253 HG2 -0.09 -0.03 -0.15 -0.04 2.34 2.03 3hiyB1 GLU 253 HG3 -0.07 -0.04 -0.01 -0.04 2.34 2.18 3hiyB1 TYR 254 H -0.06 0.71 -0.04 -0.55 8.29 8.34 3hiyB1 TYR 254 HA -0.26 -0.06 0.36 -0.75 4.56 3.86 3hiyB1 TYR 254 HB2 -0.33 0.28 0.24 -0.04 3.06 3.21 3hiyB1 TYR 254 HB3 -0.75 0.03 0.18 -0.04 2.98 2.40 3hiyB1 TYR 254 HD2 -1.03 0.03 -0.12 -0.04 7.15 5.99 3hiyB1 TYR 254 HE2 -0.78 -0.03 -0.05 -0.04 6.85 5.95 3hiyB1 TYR 255 H -0.41 0.55 -0.09 -0.55 8.29 7.79 3hiyB1 TYR 255 HA -0.14 -0.02 0.48 -0.75 4.56 4.13 3hiyB1 TYR 255 HB2 -1.78 0.13 0.02 -0.04 3.06 1.39 3hiyB1 TYR 255 HB3 -0.95 -0.05 0.07 -0.04 2.98 2.01 3hiyB1 TYR 255 HD2 -0.43 0.06 -0.01 -0.04 7.15 6.72 3hiyB1 TYR 255 HE2 -0.18 0.02 -0.07 -0.04 6.85 6.58 3hiyB1 ALA 256 H -0.14 0.38 -0.53 -0.55 8.40 7.56 3hiyB1 ALA 256 HA 0.08 0.07 0.75 -0.75 4.34 4.48 3hiyB1 ALA 256 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 3hiyB1 LYS 257 H -0.14 0.43 -0.10 -0.55 8.42 8.06 3hiyB1 LYS 257 HA -0.06 0.16 0.83 -0.75 4.32 4.49 3hiyB1 LYS 257 HB2 -0.11 -0.11 0.10 -0.04 1.87 1.72 3hiyB1 LYS 257 HB3 -0.10 -0.00 -0.04 -0.04 1.79 1.61 3hiyB1 LYS 257 HG2 -0.28 0.24 0.06 -0.04 1.46 1.45 3hiyB1 LYS 257 HG3 -0.26 -0.10 -0.26 -0.04 1.46 0.80 3hiyB1 LYS 257 HD2 -0.16 -0.08 -0.04 -0.04 1.69 1.36 3hiyB1 LYS 257 HD3 -0.12 -0.04 -0.04 -0.04 1.68 1.44 3hiyB1 LYS 257 HE2 -0.15 0.11 -0.32 -0.04 2.99 2.59 3hiyB1 LYS 257 HE3 -0.22 -0.02 -0.10 -0.04 2.99 2.61 3hiyB1 TYR 258 H -0.08 0.21 0.03 -0.55 8.29 7.89 3hiyB1 TYR 258 HA -0.44 -0.02 0.40 -0.75 4.56 3.74 3hiyB1 TYR 258 HB2 -0.67 0.15 -0.02 -0.04 3.06 2.48 3hiyB1 TYR 258 HB3 -0.41 -0.00 0.06 -0.04 2.98 2.58 3hiyB1 TYR 258 HD2 -1.45 0.00 -0.13 -0.04 7.15 5.53 3hiyB1 TYR 258 HE2 -0.31 -0.02 -0.22 -0.04 6.85 6.27 3hiyB1 ASP 259 H -0.65 0.12 0.18 -0.55 8.40 7.50 3hiyB1 ASP 259 HA -0.27 0.13 0.61 -0.75 4.63 4.34 3hiyB1 ASP 259 HB2 -0.23 -0.14 0.12 -0.04 2.71 2.41 3hiyB1 ASP 259 HB3 -0.21 0.10 0.13 -0.04 2.70 2.68 3hiyB1 PHE 260 H -0.04 0.36 0.28 -0.55 8.34 8.39 3hiyB1 PHE 260 HA -0.19 0.27 0.64 -0.75 4.62 4.59 3hiyB1 PHE 260 HB2 -0.16 -0.01 0.12 -0.04 3.15 3.06 3hiyB1 PHE 260 HB3 -0.11 0.11 0.16 -0.04 3.06 3.17 3hiyB1 PHE 260 HD2 0.13 0.02 0.07 -0.04 7.28 7.46 3hiyB1 PHE 260 HE2 0.36 0.02 -0.05 -0.04 7.38 7.67 3hiyB1 PHE 260 HZ 0.33 -0.00 -0.07 -0.04 7.32 7.54 3hiyB1 SER 261 H -0.07 0.02 -0.10 -0.55 8.46 7.76 3hiyB1 SER 261 HA -0.04 0.17 0.46 -0.75 4.49 4.32 3hiyB1 SER 261 HB2 -0.04 0.00 0.10 -0.04 3.95 3.97 3hiyB1 SER 261 HB3 -0.04 0.01 0.10 -0.04 3.93 3.95 3hiyB1 ALA 262 H -0.20 0.04 -0.57 -0.55 8.40 7.12 3hiyB1 ALA 262 HA -0.42 0.13 0.96 -0.75 4.34 4.26 3hiyB1 ALA 262 HB3 -0.14 -0.01 0.05 -0.04 1.41 1.27 3hiyB1 GLY 263 H -0.30 0.40 0.18 -0.55 8.43 8.16 3hiyB1 GLY 263 HA2 -0.09 0.11 0.17 -0.51 4.01 3.69 3hiyB1 GLY 263 HA3 -0.11 0.02 0.26 -0.51 4.01 3.68 3hiyB1 THR 264 H 0.12 0.21 0.03 -0.55 8.28 8.09 3hiyB1 THR 264 HA 0.20 0.21 0.97 -0.75 4.39 5.01 3hiyB1 THR 264 HB -0.08 0.03 0.09 -0.04 4.32 4.33 3hiyB1 THR 264 HG23 -0.05 0.02 -0.18 -0.04 1.22 0.97 3hiyB1 VAL 265 H 0.18 0.93 0.46 -0.55 8.24 9.26 3hiyB1 VAL 265 HA 0.09 0.12 0.96 -0.75 4.13 4.54 3hiyB1 VAL 265 HB 0.12 -0.11 0.26 -0.04 2.12 2.35 3hiyB1 VAL 265 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 3hiyB1 VAL 265 HG23 0.29 0.03 -0.08 -0.04 0.95 1.14 3hiyB1 SER 266 H 0.08 0.38 0.11 -0.55 8.46 8.49 3hiyB1 SER 266 HA 0.14 0.14 0.82 -0.75 4.49 4.84 3hiyB1 SER 266 HB2 0.16 0.14 -0.40 -0.04 3.95 3.81 3hiyB1 SER 266 HB3 0.18 0.12 -0.43 -0.04 3.93 3.76 3hiyB1 LEU 267 H 0.18 0.19 0.13 -0.55 8.37 8.31 3hiyB1 LEU 267 HA 0.10 0.25 0.82 -0.75 4.35 4.77 3hiyB1 LEU 267 HB2 -0.09 -0.08 0.06 -0.04 1.64 1.49 3hiyB1 LEU 267 HB3 0.12 0.08 0.14 -0.04 1.64 1.95 3hiyB1 LEU 267 HG 0.13 -0.05 0.04 -0.04 1.64 1.71 3hiyB1 LEU 267 HD13 -0.34 0.01 0.01 -0.04 0.93 0.56 3hiyB1 LEU 267 HD23 0.03 0.09 -0.06 -0.04 0.89 0.92 3hiyB1 ILE 268 H 0.19 -0.07 -0.14 -0.55 8.25 7.68 3hiyB1 ILE 268 HA 0.21 0.24 0.46 -0.75 4.18 4.33 3hiyB1 ILE 268 HB 0.26 -0.13 0.04 -0.04 1.89 2.02 3hiyB1 ILE 268 HG12 0.17 0.18 0.05 -0.04 1.49 1.85 3hiyB1 ILE 268 HG13 0.15 -0.13 -0.05 -0.04 1.21 1.13 3hiyB1 ILE 268 HG23 0.25 0.05 -0.23 -0.04 0.93 0.96 3hiyB1 ILE 268 HD13 0.12 0.00 0.07 -0.04 0.88 1.03 3hiyB1 HIS 269 H 0.25 -0.07 -0.29 -0.55 8.41 7.75 3hiyB1 HIS 269 HA 0.09 0.26 0.61 -0.75 4.63 4.84 3hiyB1 HIS 269 HB2 0.13 0.07 -0.22 -0.04 3.26 3.20 3hiyB1 HIS 269 HB3 0.14 -0.11 0.07 -0.04 3.20 3.26 3hiyB1 HIS 269 HD2 0.09 0.21 -0.41 -0.04 6.97 6.81 3hiyB1 HIS 269 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 3hiyB1 PRO 270 HA 0.12 -0.01 0.45 -0.51 4.44 4.49 3hiyB1 PRO 270 HB2 0.06 0.02 -0.02 -0.04 2.28 2.30 3hiyB1 PRO 270 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 3hiyB1 PRO 270 HG2 -0.01 0.04 -0.07 -0.04 2.03 1.95 3hiyB1 PRO 270 HG3 0.03 0.13 -0.03 -0.04 2.03 2.12 3hiyB1 PRO 270 HD2 -0.02 0.12 -0.04 -0.04 3.68 3.70 3hiyB1 PRO 270 HD3 0.06 0.11 -0.55 -0.04 3.65 3.23 3hiyB1 ARG 271 H 0.17 0.28 0.29 -0.55 8.46 8.65 3hiyB1 ARG 271 HA 0.28 0.10 0.38 -0.75 4.34 4.35 3hiyB1 ARG 271 HB2 0.17 0.20 -0.03 -0.04 1.90 2.20 3hiyB1 ARG 271 HB3 0.16 -0.07 0.15 -0.04 1.80 2.00 3hiyB1 ARG 271 HG2 0.31 0.05 -0.01 -0.04 1.67 1.98 3hiyB1 ARG 271 HG3 0.16 -0.04 -0.35 -0.04 1.67 1.40 3hiyB1 ARG 271 HD2 0.21 -0.04 -0.00 -0.04 3.22 3.35 3hiyB1 ARG 271 HD3 0.25 0.02 -0.04 -0.04 3.22 3.41 3hiyB1 ARG 272 H 0.19 0.34 -0.27 -0.55 8.46 8.17 3hiyB1 ARG 272 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 3hiyB1 ARG 272 HB2 -0.19 0.10 0.05 -0.04 1.90 1.82 3hiyB1 ARG 272 HB3 0.09 -0.05 0.05 -0.04 1.80 1.84 3hiyB1 ARG 272 HG2 0.07 0.03 -0.23 -0.04 1.67 1.50 3hiyB1 ARG 272 HG3 -0.12 -0.13 0.02 -0.04 1.67 1.40 3hiyB1 ARG 272 HD2 -0.05 -0.05 -0.18 -0.04 3.22 2.90 3hiyB1 ARG 272 HD3 -0.41 0.04 -0.06 -0.04 3.22 2.76 3hiyB1 HIS 273 H 0.11 0.04 0.20 -0.55 8.41 8.21 3hiyB1 HIS 273 HA 0.02 0.29 0.30 -0.75 4.63 4.49 3hiyB1 HIS 273 HB2 -0.00 0.07 0.18 -0.04 3.26 3.47 3hiyB1 HIS 273 HB3 0.01 -0.26 0.09 -0.04 3.20 3.00 3hiyB1 HIS 273 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 3hiyB1 HIS 273 HE1 0.01 0.04 0.10 -0.04 7.75 7.85 3hiyB1 ARG 274 H -0.42 0.90 0.38 -0.55 8.46 8.78 3hiyB1 ARG 274 HA 0.10 0.07 0.41 -0.75 4.34 4.17 3hiyB1 ARG 274 HB2 -0.05 -0.10 0.16 -0.04 1.90 1.88 3hiyB1 ARG 274 HB3 0.08 0.03 0.02 -0.04 1.80 1.89 3hiyB1 ARG 274 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.59 3hiyB1 ARG 274 HG3 -0.12 0.21 -0.22 -0.04 1.67 1.51 3hiyB1 ARG 274 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 3hiyB1 ARG 274 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 3hiyB1 THR 275 H 0.47 0.14 -0.11 -0.55 8.28 8.23 3hiyB1 THR 275 HA 0.12 0.10 0.43 -0.75 4.39 4.28 3hiyB1 THR 275 HB 0.07 0.01 0.06 -0.04 4.32 4.42 3hiyB1 THR 275 HG23 0.15 0.02 0.02 -0.04 1.22 1.37 3hiyB1 VAL 276 H 0.19 0.14 -0.35 -0.55 8.24 7.67 3hiyB1 VAL 276 HA 0.03 0.10 0.73 -0.75 4.13 4.23 3hiyB1 VAL 276 HB 0.05 0.09 0.07 -0.04 2.12 2.28 3hiyB1 VAL 276 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 3hiyB1 VAL 276 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 3hiyB1 TYR 277 H 0.21 0.63 -0.13 -0.55 8.29 8.45 3hiyB1 TYR 277 HA 0.00 -0.01 0.38 -0.75 4.56 4.18 3hiyB1 TYR 277 HB2 0.07 -0.00 0.01 -0.04 3.06 3.09 3hiyB1 TYR 277 HB3 0.06 0.20 0.19 -0.04 2.98 3.38 3hiyB1 TYR 277 HD2 0.09 -0.02 -0.04 -0.04 7.15 7.15 3hiyB1 TYR 277 HE2 0.14 0.06 -0.33 -0.04 6.85 6.68 3hiyB1 GLU 278 H 0.12 0.53 -0.19 -0.55 8.60 8.51 3hiyB1 GLU 278 HA -0.17 0.05 0.41 -0.75 4.29 3.83 3hiyB1 GLU 278 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 3hiyB1 GLU 278 HB3 0.06 0.03 0.21 -0.04 1.99 2.25 3hiyB1 GLU 278 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.06 3hiyB1 GLU 278 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 3hiyB1 ARG 279 H -0.03 0.37 -0.28 -0.55 8.46 7.97 3hiyB1 ARG 279 HA -0.04 0.00 0.47 -0.75 4.34 4.02 3hiyB1 ARG 279 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.91 3hiyB1 ARG 279 HB3 -0.02 0.12 0.21 -0.04 1.80 2.07 3hiyB1 ARG 279 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.57 3hiyB1 ARG 279 HG3 -0.03 -0.02 -0.31 -0.04 1.67 1.27 3hiyB1 ARG 279 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3hiyB1 ARG 279 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 3hiyB1 VAL 280 H -0.11 0.57 -0.17 -0.55 8.24 7.98 3hiyB1 VAL 280 HA -0.14 -0.01 0.46 -0.75 4.13 3.70 3hiyB1 VAL 280 HB -0.21 0.14 0.19 -0.04 2.12 2.20 3hiyB1 VAL 280 HG13 -0.57 -0.02 -0.10 -0.04 0.97 0.24 3hiyB1 VAL 280 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.87 3hiyB1 VAL 281 H -0.36 0.77 -0.02 -0.55 8.24 8.08 3hiyB1 VAL 281 HA -0.17 0.01 0.46 -0.75 4.13 3.66 3hiyB1 VAL 281 HB -0.29 0.10 0.18 -0.04 2.12 2.07 3hiyB1 VAL 281 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 3hiyB1 VAL 281 HG23 -0.71 0.06 -0.00 -0.04 0.95 0.26 3hiyB1 ARG 282 H -0.10 0.59 -0.12 -0.55 8.46 8.28 3hiyB1 ARG 282 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3hiyB1 ARG 282 HB2 -0.05 0.12 0.21 -0.04 1.90 2.15 3hiyB1 ARG 282 HB3 -0.02 -0.04 -0.06 -0.04 1.80 1.64 3hiyB1 ARG 282 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 3hiyB1 ARG 282 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 3hiyB1 ARG 282 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3hiyB1 ARG 282 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3hiyB1 ARG 283 H -0.05 0.57 -0.18 -0.55 8.46 8.25 3hiyB1 ARG 283 HA -0.00 -0.00 0.58 -0.75 4.34 4.17 3hiyB1 ARG 283 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 3hiyB1 ARG 283 HB3 -0.01 0.11 0.05 -0.04 1.80 1.91 3hiyB1 ARG 283 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 3hiyB1 ARG 283 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 3hiyB1 ARG 283 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 3hiyB1 ARG 283 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 3hiyB1 HIS 284 H 0.04 0.59 -0.14 -0.55 8.41 8.35 3hiyB1 HIS 284 HA 0.11 0.06 0.43 -0.75 4.63 4.47 3hiyB1 HIS 284 HB2 -0.08 0.07 0.10 -0.04 3.26 3.31 3hiyB1 HIS 284 HB3 -0.03 0.11 0.22 -0.04 3.20 3.46 3hiyB1 HIS 284 HD2 0.08 0.04 -0.12 -0.04 6.97 6.92 3hiyB1 HIS 284 HE1 0.21 -0.15 -0.08 -0.04 7.75 7.69 3hiyB1 LEU 285 H 0.05 0.87 -0.01 -0.55 8.37 8.73 3hiyB1 LEU 285 HA -0.13 -0.04 0.39 -0.75 4.35 3.82 3hiyB1 LEU 285 HB2 -0.01 0.10 0.02 -0.04 1.64 1.70 3hiyB1 LEU 285 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 3hiyB1 LEU 285 HG 0.09 0.18 0.01 -0.04 1.64 1.87 3hiyB1 LEU 285 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 3hiyB1 LEU 285 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 3hiyB1 GLU 286 H -0.01 0.45 -0.42 -0.55 8.60 8.08 3hiyB1 GLU 286 HA -0.01 0.01 0.57 -0.75 4.29 4.11 3hiyB1 GLU 286 HB2 0.00 0.16 0.22 -0.04 2.09 2.43 3hiyB1 GLU 286 HB3 -0.00 -0.08 0.02 -0.04 1.99 1.88 3hiyB1 GLU 286 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.26 3hiyB1 GLU 286 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 3hiyB1 LEU 287 H 0.01 0.58 -0.12 -0.55 8.37 8.30 3hiyB1 LEU 287 HA 0.05 -0.01 0.53 -0.75 4.35 4.16 3hiyB1 LEU 287 HB2 0.15 0.21 0.25 -0.04 1.64 2.21 3hiyB1 LEU 287 HB3 0.27 -0.08 0.05 -0.04 1.64 1.85 3hiyB1 LEU 287 HG 0.04 0.08 0.07 -0.04 1.64 1.79 3hiyB1 LEU 287 HD13 0.06 0.04 0.00 -0.04 0.93 0.99 3hiyB1 LEU 287 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3hiyB1 LEU 288 H -0.12 0.61 0.02 -0.55 8.37 8.33 3hiyB1 LEU 288 HA -0.20 -0.03 0.44 -0.75 4.35 3.80 3hiyB1 LEU 288 HB2 -0.49 0.10 0.06 -0.04 1.64 1.27 3hiyB1 LEU 288 HB3 -0.17 0.05 0.14 -0.04 1.64 1.61 3hiyB1 LEU 288 HG -0.10 -0.08 0.02 -0.04 1.64 1.44 3hiyB1 LEU 288 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.73 3hiyB1 LEU 288 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.69 3hiyB1 GLY 289 H -0.04 0.80 -0.15 -0.55 8.43 8.49 3hiyB1 GLY 289 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 3hiyB1 GLY 289 HA3 0.02 0.13 0.32 -0.51 4.01 3.97 3hiyB1 SER 290 H 0.01 0.43 -0.30 -0.55 8.46 8.05 3hiyB1 SER 290 HA -0.03 0.04 0.49 -0.75 4.49 4.23 3hiyB1 SER 290 HB2 -0.04 -0.07 0.07 -0.04 3.95 3.87 3hiyB1 SER 290 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 3hiyB1 ARG 291 H -0.03 0.48 -0.01 -0.55 8.46 8.35 3hiyB1 ARG 291 HA -0.21 -0.02 0.54 -0.75 4.34 3.90 3hiyB1 ARG 291 HB2 -0.07 0.06 0.17 -0.04 1.90 2.02 3hiyB1 ARG 291 HB3 -0.25 0.16 0.20 -0.04 1.80 1.86 3hiyB1 ARG 291 HG2 -1.29 -0.03 -0.01 -0.04 1.67 0.30 3hiyB1 ARG 291 HG3 -1.57 -0.04 -0.21 -0.04 1.67 -0.18 3hiyB1 ARG 291 HD2 -0.40 -0.03 0.12 -0.04 3.22 2.86 3hiyB1 ARG 291 HD3 -0.34 0.02 0.04 -0.04 3.22 2.91 3hiyB1 LYS 292 H -0.04 0.73 -0.14 -0.55 8.42 8.41 3hiyB1 LYS 292 HA 0.17 -0.05 0.43 -0.75 4.32 4.11 3hiyB1 LYS 292 HB2 0.06 0.15 0.12 -0.04 1.87 2.16 3hiyB1 LYS 292 HB3 0.08 0.10 0.13 -0.04 1.79 2.06 3hiyB1 LYS 292 HG2 -0.46 -0.05 -0.04 -0.04 1.46 0.86 3hiyB1 LYS 292 HG3 0.19 0.16 0.16 -0.04 1.46 1.93 3hiyB1 LYS 292 HD2 0.14 -0.06 0.06 -0.04 1.69 1.79 3hiyB1 LYS 292 HD3 -0.11 -0.04 -0.03 -0.04 1.68 1.46 3hiyB1 LYS 292 HE2 -0.51 -0.06 0.06 -0.04 2.99 2.44 3hiyB1 LYS 292 HE3 0.15 0.28 0.08 -0.04 2.99 3.46 3hiyB1 ARG 293 H 0.04 0.63 -0.04 -0.55 8.46 8.53 3hiyB1 ARG 293 HA -0.41 -0.02 0.50 -0.75 4.34 3.66 3hiyB1 ARG 293 HB2 -0.69 0.04 0.15 -0.04 1.90 1.35 3hiyB1 ARG 293 HB3 -0.19 0.14 0.20 -0.04 1.80 1.91 3hiyB1 ARG 293 HG2 -0.19 -0.01 -0.27 -0.04 1.67 1.16 3hiyB1 ARG 293 HG3 -0.40 -0.09 0.03 -0.04 1.67 1.18 3hiyB1 ARG 293 HD2 -0.21 0.02 -0.01 -0.04 3.22 2.98 3hiyB1 ARG 293 HD3 -0.22 -0.05 -0.02 -0.04 3.22 2.88 3hiyB1 LEU 294 H -0.08 0.64 -0.17 -0.55 8.37 8.22 3hiyB1 LEU 294 HA -0.03 -0.03 0.44 -0.75 4.35 3.98 3hiyB1 LEU 294 HB2 -0.07 -0.01 0.13 -0.04 1.64 1.64 3hiyB1 LEU 294 HB3 -0.11 0.19 0.25 -0.04 1.64 1.93 3hiyB1 LEU 294 HG -0.04 -0.06 0.04 -0.04 1.64 1.53 3hiyB1 LEU 294 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 3hiyB1 LEU 294 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 3hiyB1 GLU 295 H 0.03 0.50 -0.19 -0.55 8.60 8.39 3hiyB1 GLU 295 HA 0.10 -0.01 0.32 -0.75 4.29 3.95 3hiyB1 GLU 295 HB2 0.35 0.16 0.07 -0.04 2.09 2.62 3hiyB1 GLU 295 HB3 0.26 -0.09 -0.02 -0.04 1.99 2.10 3hiyB1 GLU 295 HG2 -0.28 0.29 0.07 -0.04 2.34 2.38 3hiyB1 GLU 295 HG3 -0.55 -0.10 -0.03 -0.04 2.34 1.62 3hiyB1 TRP 296 H 0.55 0.76 0.05 -0.55 7.97 8.78 3hiyB1 TRP 296 HA 0.12 0.00 0.51 -0.75 4.62 4.49 3hiyB1 TRP 296 HB2 0.07 0.10 0.17 -0.04 3.23 3.53 3hiyB1 TRP 296 HB3 0.09 -0.10 -0.02 -0.04 3.23 3.17 3hiyB1 TRP 296 HD1 0.16 -0.11 -0.01 -0.04 7.22 7.22 3hiyB1 TRP 296 HE1 0.12 0.42 0.13 -0.04 10.20 10.82 3hiyB1 TRP 296 HE3 0.17 -0.10 -0.03 -0.04 7.59 7.59 3hiyB1 TRP 296 HZ2 0.02 0.13 -0.01 -0.04 7.44 7.54 3hiyB1 TRP 296 HZ3 0.18 -0.08 -0.12 -0.04 7.13 7.07 3hiyB1 TRP 296 HH2 0.06 0.14 -0.27 -0.04 7.19 7.09 3hiyB1 GLU 297 H 0.20 0.56 -0.30 -0.55 8.60 8.51 3hiyB1 GLU 297 HA 0.13 -0.04 0.43 -0.75 4.29 4.06 3hiyB1 GLU 297 HB2 0.04 0.24 0.17 -0.04 2.09 2.49 3hiyB1 GLU 297 HB3 0.04 0.08 0.08 -0.04 1.99 2.14 3hiyB1 GLU 297 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 3hiyB1 GLU 297 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 3hiyB1 LYS 298 H 0.12 0.46 -0.14 -0.55 8.42 8.30 3hiyB1 LYS 298 HA 0.04 0.02 0.53 -0.75 4.32 4.16 3hiyB1 LYS 298 HB2 0.09 0.09 0.16 -0.04 1.87 2.17 3hiyB1 LYS 298 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.75 3hiyB1 LYS 298 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 3hiyB1 LYS 298 HG3 0.03 0.12 0.04 -0.04 1.46 1.61 3hiyB1 LYS 298 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3hiyB1 LYS 298 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3hiyB1 LYS 298 HE2 0.01 0.08 -0.10 -0.04 2.99 2.94 3hiyB1 LYS 298 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 3hiyB1 HIS 299 H 0.23 0.60 -0.07 -0.55 8.41 8.62 3hiyB1 HIS 299 HA 0.11 0.03 0.45 -0.75 4.63 4.46 3hiyB1 HIS 299 HB2 0.06 -0.01 0.10 -0.04 3.26 3.38 3hiyB1 HIS 299 HB3 0.04 0.11 0.18 -0.04 3.20 3.48 3hiyB1 HIS 299 HD2 -0.05 0.06 -0.18 -0.04 6.97 6.75 3hiyB1 HIS 299 HE1 -0.27 0.01 -0.04 -0.04 7.75 7.41 3hiyB1 ILE 300 H 0.16 0.59 -0.24 -0.55 8.25 8.22 3hiyB1 ILE 300 HA 0.01 0.07 0.22 -0.75 4.18 3.73 3hiyB1 ILE 300 HB 0.11 0.11 0.12 -0.04 1.89 2.19 3hiyB1 ILE 300 HG12 0.10 0.04 -0.35 -0.04 1.49 1.24 3hiyB1 ILE 300 HG13 0.19 0.04 -0.06 -0.04 1.21 1.34 3hiyB1 ILE 300 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.71 3hiyB1 ILE 300 HD13 0.15 -0.05 -0.19 -0.04 0.88 0.75 3hiyB1 ALA 301 H 0.02 0.55 -0.14 -0.55 8.40 8.28 3hiyB1 ALA 301 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 3hiyB1 ALA 301 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3hiyB1 GLU 302 H -0.11 0.36 -0.53 -0.55 8.60 7.76 3hiyB1 GLU 302 HA -0.19 0.08 0.77 -0.75 4.29 4.20 3hiyB1 GLU 302 HB2 -0.22 0.15 0.13 -0.04 2.09 2.11 3hiyB1 GLU 302 HB3 -0.48 -0.07 0.06 -0.04 1.99 1.46 3hiyB1 GLU 302 HG2 -0.07 0.07 -0.01 -0.04 2.34 2.29 3hiyB1 GLU 302 HG3 -0.10 -0.06 0.01 -0.04 2.34 2.15 3hiyB1 HIS 303 H -0.18 0.39 -0.18 -0.55 8.41 7.90 3hiyB1 HIS 303 HA -0.10 0.10 0.78 -0.75 4.63 4.66 3hiyB1 HIS 303 HB2 -0.47 0.04 0.12 -0.04 3.26 2.92 3hiyB1 HIS 303 HB3 -0.14 -0.11 0.13 -0.04 3.20 3.04 3hiyB1 HIS 303 HD2 -0.06 -0.05 0.05 -0.04 6.97 6.87 3hiyB1 HIS 303 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 3hiyB1 LYS 304 H -0.04 0.19 -0.12 -0.55 8.42 7.90 3hiyB1 LYS 304 HA 0.00 0.18 0.31 -0.75 4.32 4.06 3hiyB1 LYS 304 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 3hiyB1 LYS 304 HB3 0.00 -0.02 0.00 -0.04 1.79 1.73 3hiyB1 LYS 304 HG2 -0.03 0.17 0.04 -0.04 1.46 1.59 3hiyB1 LYS 304 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 3hiyB1 LYS 304 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 3hiyB1 LYS 304 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3hiyB1 LYS 304 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3hiyB1 LYS 304 HE3 -0.02 0.14 0.06 -0.04 2.99 3.13 3hiyB1 GLU 305 H 0.02 0.06 -0.27 -0.55 8.60 7.87 3hiyB1 GLU 305 HA 0.02 0.10 0.47 -0.75 4.29 4.13 3hiyB1 GLU 305 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 3hiyB1 GLU 305 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 3hiyB1 GLU 305 HG2 0.02 0.07 -0.25 -0.04 2.34 2.15 3hiyB1 GLU 305 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 3hiyB1 ASP 306 H 0.04 0.54 -0.24 -0.55 8.40 8.19 3hiyB1 ASP 306 HA 0.03 0.06 0.72 -0.75 4.63 4.68 3hiyB1 ASP 306 HB2 0.06 0.23 0.09 -0.04 2.71 3.05 3hiyB1 ASP 306 HB3 0.11 -0.10 0.11 -0.04 2.70 2.78 3hiyB1 GLY 307 H 0.03 0.46 -0.31 -0.55 8.43 8.07 3hiyB1 GLY 307 HA2 0.06 0.18 0.60 -0.51 4.01 4.33 3hiyB1 GLY 307 HA3 0.05 -0.09 0.29 -0.51 4.01 3.75 3hiyB1 PRO 308 HA 0.05 0.06 0.32 -0.51 4.44 4.36 3hiyB1 PRO 308 HB2 0.04 0.04 0.04 -0.04 2.28 2.36 3hiyB1 PRO 308 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3hiyB1 PRO 308 HG2 0.04 0.01 -0.06 -0.04 2.03 1.99 3hiyB1 PRO 308 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 3hiyB1 PRO 308 HD2 0.04 0.07 0.11 -0.04 3.68 3.85 3hiyB1 PRO 308 HD3 0.03 0.11 0.32 -0.04 3.65 4.07 3hiyB1 LEU 309 H 0.07 0.10 0.09 -0.55 8.37 8.09 3hiyB1 LEU 309 HA 0.20 0.09 0.46 -0.75 4.35 4.35 3hiyB1 LEU 309 HB2 0.11 0.02 0.10 -0.04 1.64 1.82 3hiyB1 LEU 309 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 3hiyB1 LEU 309 HG 0.44 0.04 -0.02 -0.04 1.64 2.06 3hiyB1 LEU 309 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 3hiyB1 LEU 309 HD23 -0.01 -0.01 -0.35 -0.04 0.89 0.48 3hiyB1 ASP 310 H 0.24 0.22 0.22 -0.55 8.40 8.54 3hiyB1 ASP 310 HA 0.11 0.10 0.65 -0.75 4.63 4.73 3hiyB1 ASP 310 HB2 0.11 0.24 0.12 -0.04 2.71 3.13 3hiyB1 ASP 310 HB3 0.19 0.00 0.25 -0.04 2.70 3.10 3hiyB1 GLU 311 H 0.09 0.29 0.18 -0.55 8.60 8.61 3hiyB1 GLU 311 HA 0.13 0.08 0.36 -0.75 4.29 4.10 3hiyB1 GLU 311 HB2 0.05 -0.00 0.11 -0.04 2.09 2.22 3hiyB1 GLU 311 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 3hiyB1 GLU 311 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 3hiyB1 GLU 311 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 3hiyB1 ASN 312 H 0.10 0.09 -0.17 -0.55 8.53 8.01 3hiyB1 ASN 312 HA 0.07 0.13 0.59 -0.75 4.76 4.79 3hiyB1 ASN 312 HB2 0.08 -0.01 0.06 -0.04 2.88 2.97 3hiyB1 ASN 312 HB3 0.06 0.07 0.00 -0.04 2.79 2.88 3hiyB1 ASN 312 HD21 0.04 0.01 0.00 -0.04 7.03 7.05 3hiyB1 ASN 312 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 3hiyB1 ASP 313 H 0.18 0.10 -0.20 -0.55 8.40 7.93 3hiyB1 ASP 313 HA 0.17 0.08 0.38 -0.75 4.63 4.50 3hiyB1 ASP 313 HB2 0.24 -0.10 0.18 -0.04 2.71 2.98 3hiyB1 ASP 313 HB3 0.56 0.06 -0.01 -0.04 2.70 3.26 3hiyB1 PHE 314 H 0.35 0.37 -0.07 -0.55 8.34 8.44 3hiyB1 PHE 314 HA -0.51 0.08 0.43 -0.75 4.62 3.87 3hiyB1 PHE 314 HB2 -0.20 -0.01 0.03 -0.04 3.15 2.92 3hiyB1 PHE 314 HB3 -0.13 0.01 0.08 -0.04 3.06 2.98 3hiyB1 PHE 314 HD2 -1.15 0.01 -0.10 -0.04 7.28 6.00 3hiyB1 PHE 314 HE2 -0.55 -0.02 -0.16 -0.04 7.38 6.61 3hiyB1 PHE 314 HZ -0.28 0.35 0.16 -0.04 7.32 7.51 3hiyB1 SER 315 H 0.14 0.52 -0.16 -0.55 8.46 8.41 3hiyB1 SER 315 HA -0.02 -0.01 0.39 -0.75 4.49 4.10 3hiyB1 SER 315 HB2 0.08 0.15 0.24 -0.04 3.95 4.37 3hiyB1 SER 315 HB3 0.04 0.04 0.17 -0.04 3.93 4.15 3hiyB1 ALA 316 H 0.03 0.49 -0.21 -0.55 8.40 8.17 3hiyB1 ALA 316 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 3hiyB1 ALA 316 HB3 0.05 -0.01 0.09 -0.04 1.41 1.49 3hiyB1 SER 317 H -0.04 0.48 -0.18 -0.55 8.46 8.18 3hiyB1 SER 317 HA -0.00 -0.04 0.40 -0.75 4.49 4.10 3hiyB1 SER 317 HB2 0.17 0.03 0.22 -0.04 3.95 4.33 3hiyB1 SER 317 HB3 -0.43 0.20 0.26 -0.04 3.93 3.91 3hiyB1 GLN 319 HA -0.03 -0.14 0.35 -0.75 4.36 3.79 3hiyB1 GLN 319 HB2 -0.02 0.10 0.15 -0.04 2.15 2.33 3hiyB1 GLN 319 HB3 -0.02 0.13 0.10 -0.04 2.02 2.19 3hiyB1 GLN 319 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 3hiyB1 GLN 319 HG3 -0.00 -0.05 -0.07 -0.04 2.39 2.22 3hiyB1 GLN 319 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3hiyB1 GLN 319 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 3hiyB1 ASN 320 H -0.03 0.62 -0.77 -0.55 8.53 7.80 3hiyB1 ASN 320 HA -0.00 -0.02 0.53 -0.75 4.76 4.52 3hiyB1 ASN 320 HB2 0.00 0.01 0.11 -0.04 2.88 2.97 3hiyB1 ASN 320 HB3 -0.01 0.13 0.15 -0.04 2.79 3.02 3hiyB1 ASN 320 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3hiyB1 ASN 320 HD22 0.01 0.00 0.07 -0.04 7.74 7.78 3hiyB1 GLU 321 H -0.05 0.51 0.17 -0.55 8.60 8.69 3hiyB1 GLU 321 HA 0.00 0.04 0.52 -0.75 4.29 4.10 3hiyB1 GLU 321 HB2 -0.06 0.03 -0.02 -0.04 2.09 2.01 3hiyB1 GLU 321 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 3hiyB1 GLU 321 HG2 -0.06 0.20 0.05 -0.04 2.34 2.49 3hiyB1 GLU 321 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.17 3hiyB1 THR 322 H -0.02 0.19 -0.25 -0.55 8.28 7.65 3hiyB1 THR 322 HA 0.01 0.05 0.38 -0.75 4.39 4.07 3hiyB1 THR 322 HB -0.01 0.18 0.13 -0.04 4.32 4.59 3hiyB1 THR 322 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 3hiyB1 THR 323 H 0.01 0.55 -0.18 -0.55 8.28 8.11 3hiyB1 THR 323 HA 0.03 0.01 0.49 -0.75 4.39 4.17 3hiyB1 THR 323 HB 0.01 0.10 0.18 -0.04 4.32 4.57 3hiyB1 THR 323 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.15 3hiyB1 GLN 324 H 0.03 0.36 -0.38 -0.55 8.47 7.94 3hiyB1 GLN 324 HA 0.05 0.09 0.77 -0.75 4.36 4.52 3hiyB1 GLN 324 HB2 0.04 0.16 0.15 -0.04 2.15 2.47 3hiyB1 GLN 324 HB3 0.05 -0.20 0.15 -0.04 2.02 1.98 3hiyB1 GLN 324 HG2 0.03 -0.07 0.04 -0.04 2.40 2.35 3hiyB1 GLN 324 HG3 0.02 0.16 0.02 -0.04 2.39 2.55 3hiyB1 GLN 324 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 3hiyB1 GLN 324 HE22 0.01 -0.10 0.02 -0.04 7.69 7.59 3hiyB1 ARG 325 H 0.07 0.39 -0.65 -0.55 8.46 7.71 3hiyB1 ARG 325 HA 0.20 0.04 1.00 -0.75 4.34 4.83 3hiyB1 ARG 325 HB2 0.05 0.04 0.09 -0.04 1.90 2.04 3hiyB1 ARG 325 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 3hiyB1 ARG 325 HG2 0.15 0.00 -0.28 -0.04 1.67 1.50 3hiyB1 ARG 325 HG3 0.09 -0.04 -0.42 -0.04 1.67 1.26 3hiyB1 ARG 325 HD2 0.10 0.01 -0.10 -0.04 3.22 3.18 3hiyB1 ARG 325 HD3 0.09 -0.05 -0.09 -0.04 3.22 3.13 3hiyB1 PRO 326 HA 0.11 0.04 0.63 -0.51 4.44 4.71 3hiyB1 PRO 326 HB2 0.08 -0.08 -0.11 -0.04 2.28 2.13 3hiyB1 PRO 326 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 3hiyB1 PRO 326 HG2 0.10 0.00 0.06 -0.04 2.03 2.15 3hiyB1 PRO 326 HG3 0.07 0.10 0.04 -0.04 2.03 2.20 3hiyB1 PRO 326 HD2 0.12 0.11 -0.17 -0.04 3.68 3.70 3hiyB1 PRO 326 HD3 0.08 0.24 -0.09 -0.04 3.65 3.84 3hiyB1 SER 327 H 0.14 0.11 0.21 -0.55 8.46 8.37 3hiyB1 SER 327 HA 0.36 0.17 0.62 -0.75 4.49 4.89 3hiyB1 SER 327 HB2 0.29 0.10 0.10 -0.04 3.95 4.40 3hiyB1 SER 327 HB3 0.29 0.02 0.03 -0.04 3.93 4.23 3hiyB1 ASN 328 H 0.10 -0.04 -0.09 -0.55 8.53 7.96 3hiyB1 ASN 328 HA 0.05 0.24 0.62 -0.75 4.76 4.91 3hiyB1 ASN 328 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 3hiyB1 ASN 328 HB3 0.05 -0.03 -0.00 -0.04 2.79 2.77 3hiyB1 ASN 328 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 3hiyB1 ASN 328 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 3hiyB1 SER 329 H 0.05 0.30 -0.48 -0.55 8.46 7.78 3hiyB1 SER 329 HA 0.02 0.16 0.85 -0.75 4.49 4.77 3hiyB1 SER 329 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 3hiyB1 SER 329 HB3 0.05 -0.10 -0.16 -0.04 3.93 3.69 3hiyB1 PRO 330 HA -0.17 -0.00 0.28 -0.51 4.44 4.04 3hiyB1 PRO 330 HB2 0.01 0.07 -0.02 -0.04 2.28 2.29 3hiyB1 PRO 330 HB3 -0.15 -0.05 0.01 -0.04 2.02 1.78 3hiyB1 PRO 330 HG2 0.01 0.49 0.03 -0.04 2.03 2.52 3hiyB1 PRO 330 HG3 -0.03 -0.18 0.05 -0.04 2.03 1.83 3hiyB1 PRO 330 HD2 0.01 0.20 0.22 -0.04 3.68 4.07 3hiyB1 PRO 330 HD3 -0.01 0.05 0.19 -0.04 3.65 3.83 3hiyB1 TYR 331 H 0.10 0.21 -0.22 -0.55 8.29 7.84 3hiyB1 TYR 331 HA -0.14 0.22 0.84 -0.75 4.56 4.73 3hiyB1 TYR 331 HB2 0.06 0.08 -0.02 -0.04 3.06 3.14 3hiyB1 TYR 331 HB3 -0.01 -0.08 -0.12 -0.04 2.98 2.73 3hiyB1 TYR 331 HD2 -0.72 0.01 -0.10 -0.04 7.15 6.30 3hiyB1 TYR 331 HE2 -0.41 0.00 -0.11 -0.04 6.85 6.30 3hiyB1 VAL 332 H 0.26 0.28 0.04 -0.55 8.24 8.27 3hiyB1 VAL 332 HA 0.02 0.16 0.81 -0.75 4.13 4.37 3hiyB1 VAL 332 HB -0.05 -0.03 0.22 -0.04 2.12 2.22 3hiyB1 VAL 332 HG13 -0.64 0.00 -0.05 -0.04 0.97 0.24 3hiyB1 VAL 332 HG23 0.02 0.08 -0.16 -0.04 0.95 0.84 3hiyB1 VAL 333 H 0.07 0.11 -0.10 -0.55 8.24 7.78 3hiyB1 VAL 333 HA 0.05 0.23 0.98 -0.75 4.13 4.65 3hiyB1 VAL 333 HB -0.00 -0.16 0.04 -0.04 2.12 1.95 3hiyB1 VAL 333 HG13 -0.11 0.03 -0.14 -0.04 0.97 0.71 3hiyB1 VAL 333 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.75 3hiyB1 GLU 334 H 0.04 0.78 0.21 -0.55 8.60 9.09 3hiyB1 GLU 334 HA 0.11 0.25 0.43 -0.75 4.29 4.32 3hiyB1 GLU 334 HB2 0.05 0.07 0.04 -0.04 2.09 2.22 3hiyB1 GLU 334 HB3 0.15 -0.13 0.25 -0.04 1.99 2.22 3hiyB1 GLU 334 HG2 0.19 0.02 -0.30 -0.04 2.34 2.22 3hiyB1 GLU 334 HG3 0.55 0.11 -0.07 -0.04 2.34 2.89 3hiyB1 ASP 335 H 0.08 0.84 0.33 -0.55 8.40 9.10 3hiyB1 ASP 335 HA -0.03 0.09 0.72 -0.75 4.63 4.66 3hiyB1 ASP 335 HB2 0.05 0.08 0.12 -0.04 2.71 2.92 3hiyB1 ASP 335 HB3 -0.08 -0.13 0.15 -0.04 2.70 2.61 3hiyB1 PHE 336 H -0.90 0.22 0.16 -0.55 8.34 7.27 3hiyB1 PHE 336 HA -0.19 0.14 0.30 -0.75 4.62 4.12 3hiyB1 PHE 336 HB2 -0.12 0.02 0.09 -0.04 3.15 3.11 3hiyB1 PHE 336 HB3 -0.06 -0.02 0.09 -0.04 3.06 3.04 3hiyB1 PHE 336 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 3hiyB1 PHE 336 HE2 -0.05 0.02 0.02 -0.04 7.38 7.33 3hiyB1 PHE 336 HZ 0.16 0.09 0.02 -0.04 7.32 7.55 3hiyB1 VAL 337 H -0.35 0.03 -0.36 -0.55 8.24 7.01 3hiyB1 VAL 337 HA -0.05 0.31 0.80 -0.75 4.13 4.43 3hiyB1 VAL 337 HB -0.06 0.01 0.14 -0.04 2.12 2.17 3hiyB1 VAL 337 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 3hiyB1 VAL 337 HG23 -0.23 0.03 -0.05 -0.04 0.95 0.66 3hiyB1 ASN 338 H -0.30 0.08 -0.11 -0.55 8.53 7.66 3hiyB1 ASN 338 HA -0.13 0.17 0.54 -0.75 4.76 4.59 3hiyB1 ASN 338 HB2 0.01 0.09 0.13 -0.04 2.88 3.06 3hiyB1 ASN 338 HB3 -0.06 0.07 -0.20 -0.04 2.79 2.56 3hiyB1 ASN 338 HD21 -0.11 0.01 -0.06 -0.04 7.03 6.83 3hiyB1 ASN 338 HD22 -0.09 0.01 -0.05 -0.04 7.74 7.56 3hiyB1 TYR 339 H -0.50 0.09 0.09 -0.55 8.29 7.42 3hiyB1 TYR 339 HA 0.08 0.10 0.29 -0.75 4.56 4.28 3hiyB1 TYR 339 HB2 -0.30 0.14 -0.11 -0.04 3.06 2.75 3hiyB1 TYR 339 HB3 -0.02 0.01 0.11 -0.04 2.98 3.04 3hiyB1 TYR 339 HD2 -0.32 0.00 -0.19 -0.04 7.15 6.60 3hiyB1 TYR 339 HE2 0.10 -0.01 -0.33 -0.04 6.85 6.56 3hiyB1 VAL 340 H 0.01 -0.15 -0.71 -0.55 8.24 6.84 3hiyB1 VAL 340 HA 0.12 0.25 0.43 -0.75 4.13 4.17 3hiyB1 VAL 340 HB -0.00 -0.22 0.04 -0.04 2.12 1.91 3hiyB1 VAL 340 HG13 0.05 0.03 -0.15 -0.04 0.97 0.85 3hiyB1 VAL 340 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 3hiyB1 ASN 341 H 0.16 0.76 0.37 -0.55 8.53 9.27 3hiyB1 ASN 341 HA 0.11 0.15 0.78 -0.75 4.76 5.05 3hiyB1 ASN 341 HB2 0.26 0.10 0.10 -0.04 2.88 3.30 3hiyB1 ASN 341 HB3 0.16 0.13 0.30 -0.04 2.79 3.33 3hiyB1 ASN 341 HD21 0.08 0.28 0.09 -0.04 7.03 7.44 3hiyB1 ASN 341 HD22 0.13 0.44 0.12 -0.04 7.74 8.39 3hiyB1 CYS 342 H 0.11 0.38 -0.03 -0.55 8.50 8.41 3hiyB1 CYS 342 HA 0.10 0.08 0.35 -0.75 4.58 4.36 3hiyB1 CYS 342 HB2 0.24 -0.10 0.07 -0.04 2.97 3.13 3hiyB1 CYS 342 HB3 0.19 -0.05 0.03 -0.04 2.97 3.10 3hiyB1 GLY 343 H 0.10 0.12 -0.52 -0.55 8.43 7.59 3hiyB1 GLY 343 HA2 0.22 0.12 0.75 -0.51 4.01 4.58 3hiyB1 GLY 343 HA3 0.20 -0.01 0.21 -0.51 4.01 3.91 3hiyB1 ARG 344 H 0.10 0.53 -0.16 -0.55 8.46 8.38 3hiyB1 ARG 344 HA 0.09 0.14 0.32 -0.75 4.34 4.14 3hiyB1 ARG 344 HB2 0.07 -0.03 0.10 -0.04 1.90 2.00 3hiyB1 ARG 344 HB3 0.10 0.09 0.19 -0.04 1.80 2.13 3hiyB1 ARG 344 HG2 0.07 -0.07 0.04 -0.04 1.67 1.67 3hiyB1 ARG 344 HG3 0.05 -0.05 -0.34 -0.04 1.67 1.29 3hiyB1 ARG 344 HD2 0.06 0.16 0.06 -0.04 3.22 3.46 3hiyB1 ARG 344 HD3 0.08 0.14 0.02 -0.04 3.22 3.42 3hiyB1 ARG 345 H 0.06 0.03 -0.46 -0.55 8.46 7.54 3hiyB1 ARG 345 HA 0.02 0.10 0.39 -0.75 4.34 4.10 3hiyB1 ARG 345 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 3hiyB1 ARG 345 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 3hiyB1 ARG 345 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 3hiyB1 ARG 345 HG3 0.03 -0.00 -0.09 -0.04 1.67 1.58 3hiyB1 ARG 345 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 3hiyB1 ARG 345 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3hiyB1 VAL 346 H 0.01 0.21 -0.37 -0.55 8.24 7.54 3hiyB1 VAL 346 HA -0.10 0.27 0.48 -0.75 4.13 4.03 3hiyB1 VAL 346 HB 0.00 0.01 0.09 -0.04 2.12 2.18 3hiyB1 VAL 346 HG13 -0.17 0.02 -0.13 -0.04 0.97 0.65 3hiyB1 VAL 346 HG23 -0.62 -0.02 -0.13 -0.04 0.95 0.13 3hiyB1 GLN 347 H -0.04 0.21 0.34 -0.55 8.47 8.43 3hiyB1 GLN 347 HA -0.01 0.16 0.58 -0.75 4.36 4.34 3hiyB1 GLN 347 HB2 -0.02 -0.03 0.21 -0.04 2.15 2.27 3hiyB1 GLN 347 HB3 -0.01 -0.12 0.18 -0.04 2.02 2.03 3hiyB1 GLN 347 HG2 -0.02 0.25 0.18 -0.04 2.40 2.77 3hiyB1 GLN 347 HG3 -0.01 -0.04 0.11 -0.04 2.39 2.40 3hiyB1 GLN 347 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 3hiyB1 GLN 347 HE22 -0.01 -0.04 0.06 -0.04 7.69 7.66 3hiyB1 ALA 348 H -0.01 0.19 0.23 -0.55 8.40 8.26 3hiyB1 ALA 348 HA -0.03 0.11 0.40 -0.75 4.34 4.07 3hiyB1 ALA 348 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 3hiyB1 SER 349 H -0.01 0.06 -0.26 -0.55 8.46 7.70 3hiyB1 SER 349 HA -0.01 0.10 0.47 -0.75 4.49 4.30 3hiyB1 SER 349 HB2 -0.02 0.04 0.07 -0.04 3.95 4.01 3hiyB1 SER 349 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.95 3hiyB1 ARG 350 H -0.02 0.47 -0.19 -0.55 8.46 8.17 3hiyB1 ARG 350 HA 0.01 0.07 0.71 -0.75 4.34 4.38 3hiyB1 ARG 350 HB2 -0.05 0.16 0.11 -0.04 1.90 2.08 3hiyB1 ARG 350 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.72 3hiyB1 ARG 350 HG2 -0.04 -0.08 0.12 -0.04 1.67 1.62 3hiyB1 ARG 350 HG3 -0.07 0.17 0.02 -0.04 1.67 1.75 3hiyB1 ARG 350 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.19 3hiyB1 ARG 350 HD3 -0.03 -0.07 -0.17 -0.04 3.22 2.91 3hiyB1 VAL 351 H 0.01 0.33 -0.28 -0.55 8.24 7.75 3hiyB1 VAL 351 HA 0.15 0.02 0.23 -0.75 4.13 3.77 3hiyB1 VAL 351 HB -0.03 0.16 0.08 -0.04 2.12 2.29 3hiyB1 VAL 351 HG13 -0.14 -0.00 -0.03 -0.04 0.97 0.75 3hiyB1 VAL 351 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.80 3hiyB1 ARG 352 H 0.03 0.13 -0.79 -0.55 8.46 7.28 3hiyB1 ARG 352 HA 0.05 0.09 0.47 -0.75 4.34 4.20 3hiyB1 ARG 352 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 3hiyB1 ARG 352 HB3 0.03 0.10 0.10 -0.04 1.80 2.00 3hiyB1 ARG 352 HG2 0.06 0.02 -0.44 -0.04 1.67 1.27 3hiyB1 ARG 352 HG3 0.03 -0.03 -0.03 -0.04 1.67 1.60 3hiyB1 ARG 352 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 3hiyB1 ARG 352 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 3hiyB1 HIS 353 H 0.12 0.20 0.03 -0.55 8.41 8.21 3hiyB1 HIS 353 HA -0.01 0.03 0.35 -0.75 4.63 4.25 3hiyB1 HIS 353 HB2 -0.04 0.01 0.15 -0.04 3.26 3.34 3hiyB1 HIS 353 HB3 -0.06 0.03 0.27 -0.04 3.20 3.40 3hiyB1 HIS 353 HD2 -0.04 -0.06 -0.01 -0.04 6.97 6.82 3hiyB1 HIS 353 HE1 -0.16 0.19 0.01 -0.04 7.75 7.75 3hiyB1 ILE 354 H -0.09 0.23 0.03 -0.55 8.25 7.87 3hiyB1 ILE 354 HA -0.29 0.04 0.35 -0.75 4.18 3.52 3hiyB1 ILE 354 HB 0.07 0.05 -0.04 -0.04 1.89 1.93 3hiyB1 ILE 354 HG12 -0.25 -0.00 0.06 -0.04 1.49 1.25 3hiyB1 ILE 354 HG13 -0.23 -0.01 0.12 -0.04 1.21 1.05 3hiyB1 ILE 354 HG23 0.33 0.01 -0.21 -0.04 0.93 1.01 3hiyB1 ILE 354 HD13 -0.54 0.00 -0.08 -0.04 0.88 0.22 3hiyB1 GLN 355 H 0.12 0.25 -0.72 -0.55 8.47 7.57 3hiyB1 GLN 355 HA 0.34 0.06 0.15 -0.75 4.36 4.15 3hiyB1 GLN 355 HB2 0.16 0.50 0.23 -0.04 2.15 3.00 3hiyB1 GLN 355 HB3 0.11 -0.05 0.06 -0.04 2.02 2.10 3hiyB1 GLN 355 HG2 0.12 -0.08 0.07 -0.04 2.40 2.47 3hiyB1 GLN 355 HG3 0.20 0.04 0.18 -0.04 2.39 2.77 3hiyB1 GLN 355 HE21 -0.22 -0.05 0.01 -0.04 6.97 6.67 3hiyB1 GLN 355 HE22 0.01 -0.04 0.03 -0.04 7.69 7.64 3hiyB1 GLN 356 H 0.08 0.68 -0.15 -0.55 8.47 8.52 3hiyB1 GLN 356 HA 0.08 0.05 0.84 -0.75 4.36 4.58 3hiyB1 GLN 356 HB2 0.06 -0.05 0.13 -0.04 2.15 2.26 3hiyB1 GLN 356 HB3 0.07 0.25 0.30 -0.04 2.02 2.60 3hiyB1 GLN 356 HG2 0.06 -0.06 -0.21 -0.04 2.40 2.15 3hiyB1 GLN 356 HG3 0.05 -0.06 0.01 -0.04 2.39 2.35 3hiyB1 GLN 356 HE21 0.19 -0.03 -0.01 -0.04 6.97 7.07 3hiyB1 GLN 356 HE22 0.07 0.04 0.02 -0.04 7.69 7.77 3hiyB1 GLU 357 H -0.02 0.58 0.10 -0.55 8.60 8.70 3hiyB1 GLU 357 HA 0.06 -0.02 0.27 -0.75 4.29 3.84 3hiyB1 GLU 357 HB2 -0.30 0.05 0.03 -0.04 2.09 1.82 3hiyB1 GLU 357 HB3 -0.09 0.00 0.03 -0.04 1.99 1.89 3hiyB1 GLU 357 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 3hiyB1 GLU 357 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.17 3hiyB1 PHE 358 H 0.23 0.25 -0.63 -0.55 8.34 7.65 3hiyB1 PHE 358 HA 0.07 0.09 0.84 -0.75 4.62 4.86 3hiyB1 PHE 358 HB2 0.12 0.08 -0.01 -0.04 3.15 3.30 3hiyB1 PHE 358 HB3 0.05 0.06 -0.25 -0.04 3.06 2.87 3hiyB1 PHE 358 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.14 3hiyB1 PHE 358 HE2 -0.50 -0.04 -0.12 -0.04 7.38 6.68 3hiyB1 PHE 358 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 3hiyB1 ASN 359 H 0.18 0.28 -0.05 -0.55 8.53 8.39 3hiyB1 ASN 359 HA 0.06 0.02 0.48 -0.75 4.76 4.57 3hiyB1 ASN 359 HB2 0.08 0.15 0.33 -0.04 2.88 3.40 3hiyB1 ASN 359 HB3 0.05 -0.12 0.08 -0.04 2.79 2.75 3hiyB1 ASN 359 HD21 0.07 0.12 0.23 -0.04 7.03 7.41 3hiyB1 ASN 359 HD22 0.13 -0.09 0.23 -0.04 7.74 7.96 3hiyB1 ARG 360 H 0.09 0.27 -0.51 -0.55 8.46 7.75 3hiyB1 ARG 360 HA 0.03 0.03 0.51 -0.75 4.34 4.16 3hiyB1 ARG 360 HB2 0.05 -0.02 -0.10 -0.04 1.90 1.79 3hiyB1 ARG 360 HB3 0.08 0.06 -0.02 -0.04 1.80 1.88 3hiyB1 ARG 360 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.58 3hiyB1 ARG 360 HG3 0.04 -0.06 -0.04 -0.04 1.67 1.56 3hiyB1 ARG 360 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 3hiyB1 ARG 360 HD3 0.11 0.10 -0.13 -0.04 3.22 3.26 3hiyB1 LEU 361 H 0.05 0.33 -0.20 -0.55 8.37 8.00 3hiyB1 LEU 361 HA -0.09 0.06 0.63 -0.75 4.35 4.20 3hiyB1 LEU 361 HB2 -0.34 0.12 0.21 -0.04 1.64 1.58 3hiyB1 LEU 361 HB3 -0.26 0.06 0.20 -0.04 1.64 1.60 3hiyB1 LEU 361 HG -0.36 -0.01 -0.15 -0.04 1.64 1.07 3hiyB1 LEU 361 HD13 -0.77 -0.01 0.04 -0.04 0.93 0.15 3hiyB1 LEU 361 HD23 -1.11 -0.02 -0.01 -0.04 0.89 -0.29 3hiyB1 ARG 362 H -0.03 0.49 -0.29 -0.55 8.46 8.08 3hiyB1 ARG 362 HA -0.11 0.09 0.32 -0.75 4.34 3.89 3hiyB1 ARG 362 HB2 -0.06 -0.10 -0.04 -0.04 1.90 1.65 3hiyB1 ARG 362 HB3 -0.06 -0.08 -0.35 -0.04 1.80 1.26 3hiyB1 ARG 362 HG2 -0.00 0.12 -0.16 -0.04 1.67 1.59 3hiyB1 ARG 362 HG3 0.01 0.08 -0.05 -0.04 1.67 1.67 3hiyB1 ARG 362 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3hiyB1 ARG 362 HD3 -0.01 0.05 -0.16 -0.04 3.22 3.07 3hiyB1 GLU 363 H -0.02 0.23 -0.65 -0.55 8.60 7.61 3hiyB1 GLU 363 HA -0.02 -0.05 0.43 -0.75 4.29 3.91 3hiyB1 GLU 363 HB2 0.00 0.32 0.18 -0.04 2.09 2.56 3hiyB1 GLU 363 HB3 -0.00 0.10 0.13 -0.04 1.99 2.18 3hiyB1 GLU 363 HG2 -0.00 -0.13 0.10 -0.04 2.34 2.27 3hiyB1 GLU 363 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 3hiyB1 LEU 365 HA -0.07 -0.10 0.18 -0.75 4.35 3.60 3hiyB1 LEU 365 HB2 -0.18 0.03 -0.02 -0.04 1.64 1.43 3hiyB1 LEU 365 HB3 -0.35 -0.08 -0.05 -0.04 1.64 1.13 3hiyB1 LEU 365 HG -0.17 0.26 0.08 -0.04 1.64 1.76 3hiyB1 LEU 365 HD13 -0.23 -0.02 -0.21 -0.04 0.93 0.42 3hiyB1 LEU 365 HD23 -0.08 -0.04 -0.01 -0.04 0.89 0.72 3hiyB1 ILE 366 H -0.05 0.26 -1.03 -0.55 8.25 6.89 3hiyB1 ILE 366 HA 0.00 0.14 0.85 -0.75 4.18 4.42 3hiyB1 ILE 366 HB -0.04 0.13 0.16 -0.04 1.89 2.10 3hiyB1 ILE 366 HG12 -0.11 -0.05 -0.15 -0.04 1.49 1.14 3hiyB1 ILE 366 HG13 -0.12 -0.02 -0.25 -0.04 1.21 0.78 3hiyB1 ILE 366 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.75 3hiyB1 ILE 366 HD13 -0.10 0.03 -0.01 -0.04 0.88 0.76 3hiyB1 ASP 367 H -0.02 0.28 0.13 -0.55 8.40 8.24 3hiyB1 ASP 367 HA 0.00 0.01 0.47 -0.75 4.63 4.36 3hiyB1 ASP 367 HB2 -0.01 0.12 0.24 -0.04 2.71 3.02 3hiyB1 ASP 367 HB3 -0.00 -0.06 0.10 -0.04 2.70 2.70 3hiyB1 LYS 368 H -0.01 0.83 0.08 -0.55 8.42 8.77 3hiyB1 LYS 368 HA 0.00 0.05 0.50 -0.75 4.32 4.12 3hiyB1 LYS 368 HB2 -0.01 0.08 -0.02 -0.04 1.87 1.88 3hiyB1 LYS 368 HB3 0.00 -0.07 0.08 -0.04 1.79 1.75 3hiyB1 LYS 368 HG2 -0.00 0.17 0.10 -0.04 1.46 1.69 3hiyB1 LYS 368 HG3 0.00 0.00 0.00 -0.04 1.46 1.43 3hiyB1 LYS 368 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.55 3hiyB1 LYS 368 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3hiyB1 LYS 368 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3hiyB1 LYS 368 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3hiyB1 GLU 369 H 0.01 0.52 -0.89 -0.55 8.60 7.70 3hiyB1 GLU 369 HA 0.01 0.10 0.15 -0.75 4.29 3.80 3hiyB1 GLU 369 HB2 0.08 0.28 -0.06 -0.04 2.09 2.35 3hiyB1 GLU 369 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 3hiyB1 GLU 369 HG2 0.03 -0.15 -0.20 -0.04 2.34 1.97 3hiyB1 GLU 369 HG3 0.12 0.00 0.02 -0.04 2.34 2.44 3hiyB1 SER 370 H 0.01 0.21 -0.16 -0.55 8.46 7.98 3hiyB1 SER 370 HA 0.00 -0.03 0.42 -0.75 4.49 4.13 3hiyB1 SER 370 HB2 0.01 0.04 -0.00 -0.04 3.95 3.96 3hiyB1 SER 370 HB3 0.01 -0.02 0.14 -0.04 3.93 4.01 3hiyB1 GLU 371 H -0.00 0.48 -0.83 -0.55 8.60 7.71 3hiyB1 GLU 371 HA 0.02 0.08 0.57 -0.75 4.29 4.21 3hiyB1 GLU 371 HB2 0.01 -0.12 -0.07 -0.04 2.09 1.87 3hiyB1 GLU 371 HB3 0.01 0.18 0.02 -0.04 1.99 2.16 3hiyB1 GLU 371 HG2 0.02 -0.00 0.08 -0.04 2.34 2.41 3hiyB1 GLU 371 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 3hiyB1 LEU 372 H -0.00 0.18 -0.32 -0.55 8.37 7.68 3hiyB1 LEU 372 HA -0.02 0.08 0.21 -0.75 4.35 3.87 3hiyB1 LEU 372 HB2 -0.08 0.01 -0.03 -0.04 1.64 1.50 3hiyB1 LEU 372 HB3 -0.19 -0.08 -0.16 -0.04 1.64 1.17 3hiyB1 LEU 372 HG -0.13 0.07 -0.08 -0.04 1.64 1.46 3hiyB1 LEU 372 HD13 -0.25 0.01 0.02 -0.04 0.93 0.66 3hiyB1 LEU 372 HD23 -0.60 0.01 -0.09 -0.04 0.89 0.17 3hiyB1 LYS 373 H 0.15 0.26 0.13 -0.55 8.42 8.41 3hiyB1 LYS 373 HA 0.27 0.15 0.80 -0.75 4.32 4.78 3hiyB1 LYS 373 HB2 0.15 -0.05 -0.00 -0.04 1.87 1.93 3hiyB1 LYS 373 HB3 0.16 -0.04 0.01 -0.04 1.79 1.87 3hiyB1 LYS 373 HG2 0.10 0.11 -0.59 -0.04 1.46 1.04 3hiyB1 LYS 373 HG3 0.09 0.08 -0.08 -0.04 1.46 1.51 3hiyB1 LYS 373 HD2 0.07 0.01 -0.08 -0.04 1.69 1.64 3hiyB1 LYS 373 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.62 3hiyB1 LYS 373 HE2 0.11 -0.05 -0.00 -0.04 2.99 3.01 3hiyB1 LYS 373 HE3 0.08 0.06 -0.07 -0.04 2.99 3.01 3hiyB1 PHE 374 H 0.44 0.21 0.09 -0.55 8.34 8.53 3hiyB1 PHE 374 HA 0.32 0.12 0.42 -0.75 4.62 4.72 3hiyB1 PHE 374 HB2 -0.17 0.10 0.20 -0.04 3.15 3.24 3hiyB1 PHE 374 HB3 0.02 -0.05 0.17 -0.04 3.06 3.16 3hiyB1 PHE 374 HD2 -0.36 0.01 -0.04 -0.04 7.28 6.85 3hiyB1 PHE 374 HE2 -0.46 0.02 -0.02 -0.04 7.38 6.87 3hiyB1 PHE 374 HZ -0.11 -0.00 -0.01 -0.04 7.32 7.16 3hiyB1 ASP 375 H 0.28 0.08 -0.13 -0.55 8.40 8.08 3hiyB1 ASP 375 HA 0.03 0.20 0.38 -0.75 4.63 4.48 3hiyB1 ASP 375 HB2 0.14 -0.01 0.01 -0.04 2.71 2.80 3hiyB1 ASP 375 HB3 0.11 0.05 0.13 -0.04 2.70 2.96 3hiyB1 GLU 376 H 0.16 0.25 -0.67 -0.55 8.60 7.79 3hiyB1 GLU 376 HA 0.07 0.20 0.77 -0.75 4.29 4.58 3hiyB1 GLU 376 HB2 0.08 -0.04 -0.09 -0.04 2.09 2.00 3hiyB1 GLU 376 HB3 0.12 0.02 -0.00 -0.04 1.99 2.08 3hiyB1 GLU 376 HG2 0.06 -0.01 -0.07 -0.04 2.34 2.27 3hiyB1 GLU 376 HG3 0.06 0.08 -0.23 -0.04 2.34 2.20 3hiyB1 VAL 377 H 0.19 0.17 0.11 -0.55 8.24 8.16 3hiyB1 VAL 377 HA 0.05 0.15 0.65 -0.75 4.13 4.22 3hiyB1 VAL 377 HB 0.37 0.00 0.16 -0.04 2.12 2.61 3hiyB1 VAL 377 HG13 -0.20 0.01 -0.07 -0.04 0.97 0.67 3hiyB1 VAL 377 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 3hiyB1 PHE 378 H 0.14 0.23 -0.02 -0.55 8.34 8.14 3hiyB1 PHE 378 HA -0.01 0.21 0.56 -0.75 4.62 4.63 3hiyB1 PHE 378 HB2 -0.60 0.08 0.17 -0.04 3.15 2.75 3hiyB1 PHE 378 HB3 -0.21 -0.04 0.11 -0.04 3.06 2.87 3hiyB1 PHE 378 HD2 -0.28 0.05 -0.08 -0.04 7.28 6.93 3hiyB1 PHE 378 HE2 0.02 0.05 0.03 -0.04 7.38 7.44 3hiyB1 PHE 378 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.28 3hiyB1 ARG 379 H 0.00 0.39 -0.35 -0.55 8.46 7.96 3hiyB1 ARG 379 HA 0.03 0.05 0.39 -0.75 4.34 4.05 3hiyB1 ARG 379 HB2 0.02 -0.12 0.10 -0.04 1.90 1.86 3hiyB1 ARG 379 HB3 0.04 0.06 -0.22 -0.04 1.80 1.64 3hiyB1 ARG 379 HG2 0.03 0.01 -0.21 -0.04 1.67 1.46 3hiyB1 ARG 379 HG3 0.02 0.06 -0.17 -0.04 1.67 1.53 3hiyB1 ARG 379 HD2 0.05 0.51 0.05 -0.04 3.22 3.80 3hiyB1 ARG 379 HD3 0.04 -0.08 0.02 -0.04 3.22 3.16 3hiyB1 GLU 380 H -0.00 0.00 0.11 -0.55 8.60 8.16 3hiyB1 GLU 380 HA -0.05 0.29 0.41 -0.75 4.29 4.20 3hiyB1 GLU 380 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 3hiyB1 GLU 380 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 3hiyB1 GLU 380 HG2 -0.03 0.06 0.10 -0.04 2.34 2.43 3hiyB1 GLU 380 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 3hiyB1 SER 381 H -0.06 0.12 0.06 -0.55 8.46 8.03 3hiyB1 SER 381 HA -0.03 0.15 0.86 -0.75 4.49 4.71 3hiyB1 SER 381 HB2 -0.04 0.17 -0.05 -0.04 3.95 3.98 3hiyB1 SER 381 HB3 -0.07 0.03 0.07 -0.04 3.93 3.91 3hiyB1 ASP 382 H -0.04 0.16 -0.02 -0.55 8.40 7.95 3hiyB1 ASP 382 HA -0.07 -0.04 0.42 -0.75 4.63 4.18 3hiyB1 ASP 382 HB2 -0.05 0.01 0.03 -0.04 2.71 2.66 3hiyB1 ASP 382 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.67 3hiyB1 THR 383 H -0.14 -0.09 0.32 -0.55 8.28 7.82 3hiyB1 THR 383 HA -0.12 0.16 0.86 -0.75 4.39 4.54 3hiyB1 THR 383 HB -0.42 0.06 0.04 -0.04 4.32 3.96 3hiyB1 THR 383 HG23 -0.18 -0.02 -0.05 -0.04 1.22 0.93 3hiyB1 VAL 384 H -0.22 -0.02 0.15 -0.55 8.24 7.61 3hiyB1 VAL 384 HA -0.16 0.21 0.68 -0.75 4.13 4.10 3hiyB1 VAL 384 HB -0.28 -0.01 0.03 -0.04 2.12 1.82 3hiyB1 VAL 384 HG13 -0.29 0.02 0.10 -0.04 0.97 0.76 3hiyB1 VAL 384 HG23 -0.08 0.01 0.11 -0.04 0.95 0.95