============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 7 1.000 29.199 67.736 94.514 -99.200 -91.000 TYR 14 0.840 30.888 83.450 91.039 -99.200 -91.000 TYR 18 0.840 28.799 80.410 85.463 -99.200 -91.000 TYR 19 0.840 37.099 86.060 80.407 -99.200 -91.000 TYR 23 0.840 28.582 81.927 73.358 -99.200 -91.000 PHE 34 1.000 25.042 93.283 83.473 -99.200 -91.000 TRP 60 1.040 27.502 80.298 98.327 -99.200 -91.000 TRP6 60 1.020 29.024 79.184 99.761 -99.200 -91.000 TRP 64 1.040 23.738 67.376 94.640 -99.200 -91.000 TRP6 64 1.020 22.097 66.172 93.415 -99.200 -91.000 TYR 74 0.840 19.288 74.617 79.985 -99.200 -91.000 TYR 79 0.840 29.560 88.544 74.330 -99.200 -91.000 TYR 91 0.840 38.127 96.841 84.013 -99.200 -91.000 TYR 94 0.840 30.210 94.489 75.361 -99.200 -91.000 TYR 97 0.840 22.264 87.168 80.706 -99.200 -91.000 PHE 101 1.000 16.470 85.795 79.270 -99.200 -91.000 PHE 110 1.000 14.051 95.420 83.447 -99.200 -91.000 PHE 118 1.000 22.563 96.194 88.474 -99.200 -91.000 PHE 120 1.000 27.015 88.345 93.880 -99.200 -91.000 TYR 137 0.840 12.464 87.241 75.735 -99.200 -91.000 PHE 141 1.000 8.425 90.200 75.719 -99.200 -91.000 HIS 145 0.900 -4.443 100.736 70.134 -99.200 -91.000 TYR 157 0.840 -3.006 111.042 59.163 -99.200 -91.000 TYR 177 0.840 -7.296 116.990 86.887 -99.200 -91.000 TYR 182 0.840 -14.759 124.174 77.249 -99.200 -91.000 PHE 191 1.000 -3.472 113.046 72.544 -99.200 -91.000 PHE 202 1.000 -6.425 115.808 95.543 -99.200 -91.000 TRP 205 1.040 -11.676 105.653 90.617 -99.200 -91.000 TRP6 205 1.020 -12.817 104.744 88.733 -99.200 -91.000 PHE 209 1.000 -10.965 107.660 85.115 -99.200 -91.000 PHE 211 1.000 -17.970 116.982 87.294 -99.200 -91.000 TYR 217 0.840 -17.173 112.310 74.420 -99.200 -91.000 HIS 229 0.900 -7.329 114.620 81.104 -99.200 -91.000 TYR 230 0.840 -1.882 111.755 77.300 -99.200 -91.000 HIS 257 0.900 0.408 101.083 84.733 -99.200 -91.000 TYR 259 0.840 7.894 102.029 82.211 -99.200 -91.000 PHE 264 1.000 9.108 96.766 83.420 -99.200 -91.000 TYR 273 0.840 -9.706 96.657 79.428 -99.200 -91.000 PHE 280 1.000 -4.930 105.772 70.199 -99.200 -91.000 HIS 282 0.900 1.353 109.683 78.209 -99.200 -91.000 HIS 284 0.900 4.893 110.351 84.609 -99.200 -91.000 HIS 288 0.900 13.290 108.824 84.075 -99.200 -91.000 HIS 297 0.900 24.650 100.577 91.478 -99.200 -91.000 HIS 300 0.900 21.082 105.523 79.213 -99.200 -91.000 PHE 301 1.000 13.732 106.336 79.425 -99.200 -91.000 HIS 315 0.900 0.854 108.995 73.400 -99.200 -91.000 HIS 317 0.900 5.791 111.768 80.048 -99.200 -91.000 PHE 335 1.000 16.356 108.232 75.704 -99.200 -91.000 TYR 343 0.840 18.608 96.313 61.497 -99.200 -91.000 TYR 353 0.840 27.193 100.645 75.659 -99.200 -91.000 PHE 354 1.000 24.673 94.636 73.343 -99.200 -91.000 TRP 358 1.040 13.021 97.732 68.501 -99.200 -91.000 TRP6 358 1.020 12.470 96.935 70.667 -99.200 -91.000 HIS 372 0.900 10.033 128.878 77.651 -99.200 -91.000 TRP 374 1.040 10.698 132.733 74.022 -99.200 -91.000 TRP6 374 1.020 11.302 134.042 72.140 -99.200 -91.000 HIS 375 0.900 12.415 125.586 76.434 -99.200 -91.000 PHE 383 1.000 12.072 114.938 71.386 -99.200 -91.000 PHE 391 1.000 4.906 123.042 74.881 -99.200 -91.000 HIS 398 0.900 -1.179 133.021 77.398 -99.200 -91.000 TRP 400 1.040 -3.535 137.493 77.745 -99.200 -91.000 TRP6 400 1.020 -3.605 137.938 75.412 -99.200 -91.000 TRP 440 1.040 -0.441 136.355 62.129 -99.200 -91.000 TRP6 440 1.020 -1.292 134.289 62.898 -99.200 -91.000 TRP 451 1.040 6.769 131.127 80.801 -99.200 -91.000 TRP6 451 1.020 4.704 130.590 79.782 -99.200 -91.000 PHE 456 1.000 13.844 125.196 83.289 -99.200 -91.000 PHE 458 1.000 20.447 124.013 86.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwaO1 THR 7 HA 0.00 -0.03 0.11 -0.75 4.39 3.71 1uwaO1 THR 7 HB -0.00 -0.01 -0.09 -0.04 4.32 4.18 1uwaO1 THR 7 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1uwaO1 LYS 8 H -0.00 0.21 0.04 -0.55 8.42 8.11 1uwaO1 LYS 8 HA -0.00 0.01 0.69 -0.75 4.32 4.27 1uwaO1 LYS 8 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 1uwaO1 LYS 8 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 1uwaO1 LYS 8 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 1uwaO1 LYS 8 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.43 1uwaO1 LYS 8 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1uwaO1 LYS 8 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 1uwaO1 LYS 8 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1uwaO1 LYS 8 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1uwaO1 ALA 9 H 0.00 0.11 0.15 -0.55 8.40 8.12 1uwaO1 ALA 9 HA 0.00 -0.04 0.26 -0.75 4.34 3.81 1uwaO1 ALA 9 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1uwaO1 GLY 10 H 0.01 0.03 0.07 -0.55 8.43 8.00 1uwaO1 GLY 10 HA2 0.00 0.16 0.65 -0.51 4.01 4.31 1uwaO1 GLY 10 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 1uwaO1 ALA 11 H 0.01 0.11 0.10 -0.55 8.40 8.08 1uwaO1 ALA 11 HA 0.01 0.05 0.48 -0.75 4.34 4.13 1uwaO1 ALA 11 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1uwaO1 GLY 12 H 0.02 0.15 0.18 -0.55 8.43 8.23 1uwaO1 GLY 12 HA2 0.07 0.13 0.68 -0.51 4.01 4.38 1uwaO1 GLY 12 HA3 0.05 0.03 0.31 -0.51 4.01 3.89 1uwaO1 PHE 13 H 0.21 0.12 0.11 -0.55 8.34 8.23 1uwaO1 PHE 13 HA 0.05 0.13 0.69 -0.75 4.62 4.73 1uwaO1 PHE 13 HB2 0.13 0.05 0.08 -0.04 3.15 3.37 1uwaO1 PHE 13 HB3 0.04 -0.01 0.15 -0.04 3.06 3.21 1uwaO1 PHE 13 HD2 0.04 0.05 -0.13 -0.04 7.28 7.21 1uwaO1 PHE 13 HE2 0.04 0.08 -0.27 -0.04 7.38 7.18 1uwaO1 PHE 13 HZ 0.09 0.03 -0.04 -0.04 7.32 7.36 1uwaO1 LYS 14 H -0.06 0.23 0.02 -0.55 8.42 8.06 1uwaO1 LYS 14 HA -0.42 0.14 0.87 -0.75 4.32 4.15 1uwaO1 LYS 14 HB2 -0.09 0.01 -0.14 -0.04 1.87 1.60 1uwaO1 LYS 14 HB3 -0.11 0.00 0.07 -0.04 1.79 1.71 1uwaO1 LYS 14 HG2 -0.15 -0.01 0.05 -0.04 1.46 1.31 1uwaO1 LYS 14 HG3 -0.08 -0.03 -0.04 -0.04 1.46 1.27 1uwaO1 LYS 14 HD2 -0.10 -0.02 -0.21 -0.04 1.69 1.32 1uwaO1 LYS 14 HD3 -0.13 0.14 -0.11 -0.04 1.68 1.55 1uwaO1 LYS 14 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.85 1uwaO1 LYS 14 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1uwaO1 ALA 15 H -0.67 0.11 0.02 -0.55 8.40 7.32 1uwaO1 ALA 15 HA -0.21 0.08 0.39 -0.75 4.34 3.84 1uwaO1 ALA 15 HB3 -0.16 -0.01 0.08 -0.04 1.41 1.28 1uwaO1 GLY 16 H -0.08 0.10 0.23 -0.55 8.43 8.13 1uwaO1 GLY 16 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.76 1uwaO1 GLY 16 HA3 -0.06 0.28 0.89 -0.51 4.01 4.62 1uwaO1 VAL 17 H -0.00 0.13 0.19 -0.55 8.24 8.02 1uwaO1 VAL 17 HA -0.08 0.08 0.80 -0.75 4.13 4.18 1uwaO1 VAL 17 HB 0.07 -0.05 0.18 -0.04 2.12 2.29 1uwaO1 VAL 17 HG13 0.05 0.03 -0.05 -0.04 0.97 0.97 1uwaO1 VAL 17 HG23 0.22 0.03 0.09 -0.04 0.95 1.25 1uwaO1 LYS 18 H -0.08 0.25 0.20 -0.55 8.42 8.23 1uwaO1 LYS 18 HA -0.02 0.13 0.56 -0.75 4.32 4.24 1uwaO1 LYS 18 HB2 -0.02 -0.07 0.13 -0.04 1.87 1.87 1uwaO1 LYS 18 HB3 -0.03 0.08 -0.08 -0.04 1.79 1.72 1uwaO1 LYS 18 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 1uwaO1 LYS 18 HG3 -0.02 0.13 -0.21 -0.04 1.46 1.31 1uwaO1 LYS 18 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1uwaO1 LYS 18 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.57 1uwaO1 LYS 18 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1uwaO1 LYS 18 HE3 0.01 0.01 -0.09 -0.04 2.99 2.87 1uwaO1 ASP 19 H -0.01 0.13 0.12 -0.55 8.40 8.08 1uwaO1 ASP 19 HA -0.03 0.10 0.47 -0.75 4.63 4.41 1uwaO1 ASP 19 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 1uwaO1 ASP 19 HB3 0.05 -0.15 0.05 -0.04 2.70 2.61 1uwaO1 TYR 20 H 0.07 0.19 0.19 -0.55 8.29 8.18 1uwaO1 TYR 20 HA 0.16 0.17 0.46 -0.75 4.56 4.60 1uwaO1 TYR 20 HB2 0.00 -0.00 0.02 -0.04 3.06 3.05 1uwaO1 TYR 20 HB3 0.02 0.07 -0.29 -0.04 2.98 2.75 1uwaO1 TYR 20 HD2 -0.06 -0.03 0.03 -0.04 7.15 7.05 1uwaO1 TYR 20 HE2 0.05 0.02 -0.12 -0.04 6.85 6.75 1uwaO1 ARG 21 H 0.15 0.05 -0.18 -0.55 8.46 7.92 1uwaO1 ARG 21 HA 0.20 0.04 0.31 -0.75 4.34 4.14 1uwaO1 ARG 21 HB2 0.10 0.09 -0.01 -0.04 1.90 2.03 1uwaO1 ARG 21 HB3 0.03 -0.04 -0.08 -0.04 1.80 1.67 1uwaO1 ARG 21 HG2 0.06 -0.13 -0.04 -0.04 1.67 1.52 1uwaO1 ARG 21 HG3 0.07 0.12 -0.24 -0.04 1.67 1.57 1uwaO1 ARG 21 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.02 1uwaO1 ARG 21 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1uwaO1 LEU 22 H 0.09 0.20 -0.45 -0.55 8.37 7.66 1uwaO1 LEU 22 HA 0.05 0.09 0.45 -0.75 4.35 4.18 1uwaO1 LEU 22 HB2 0.03 0.14 0.01 -0.04 1.64 1.77 1uwaO1 LEU 22 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1uwaO1 LEU 22 HG 0.03 -0.14 0.02 -0.04 1.64 1.51 1uwaO1 LEU 22 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1uwaO1 LEU 22 HD23 0.02 0.01 0.00 -0.04 0.89 0.89 1uwaO1 THR 23 H 0.10 0.29 -0.25 -0.55 8.28 7.86 1uwaO1 THR 23 HA -0.14 0.21 0.94 -0.75 4.39 4.65 1uwaO1 THR 23 HB -0.27 0.04 0.07 -0.04 4.32 4.12 1uwaO1 THR 23 HG23 -0.52 -0.00 -0.04 -0.04 1.22 0.61 1uwaO1 TYR 24 H 0.20 0.33 0.16 -0.55 8.29 8.43 1uwaO1 TYR 24 HA -0.01 0.28 0.55 -0.75 4.56 4.64 1uwaO1 TYR 24 HB2 0.06 -0.03 0.03 -0.04 3.06 3.07 1uwaO1 TYR 24 HB3 -0.01 -0.05 0.12 -0.04 2.98 3.00 1uwaO1 TYR 24 HD2 0.06 0.26 0.04 -0.04 7.15 7.47 1uwaO1 TYR 24 HE2 0.05 -0.04 0.04 -0.04 6.85 6.86 1uwaO1 TYR 25 H 0.19 0.25 -0.04 -0.55 8.29 8.14 1uwaO1 TYR 25 HA 0.03 0.22 0.98 -0.75 4.56 5.04 1uwaO1 TYR 25 HB2 0.03 -0.06 0.09 -0.04 3.06 3.08 1uwaO1 TYR 25 HB3 0.03 0.12 0.23 -0.04 2.98 3.32 1uwaO1 TYR 25 HD2 0.01 0.04 -0.01 -0.04 7.15 7.14 1uwaO1 TYR 25 HE2 0.01 -0.03 -0.13 -0.04 6.85 6.66 1uwaO1 THR 26 H -0.13 0.66 0.01 -0.55 8.28 8.28 1uwaO1 THR 26 HA -0.19 0.18 0.87 -0.75 4.39 4.49 1uwaO1 THR 26 HB -0.04 -0.09 0.04 -0.04 4.32 4.19 1uwaO1 THR 26 HG23 -0.10 0.01 -0.31 -0.04 1.22 0.77 1uwaO1 PRO 27 HA -0.11 0.28 0.28 -0.51 4.44 4.39 1uwaO1 PRO 27 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 1uwaO1 PRO 27 HB3 -0.29 -0.04 0.01 -0.04 2.02 1.66 1uwaO1 PRO 27 HG2 -0.15 0.02 -0.01 -0.04 2.03 1.84 1uwaO1 PRO 27 HG3 -0.26 0.00 -0.01 -0.04 2.03 1.72 1uwaO1 PRO 27 HD2 -0.34 0.17 0.08 -0.04 3.68 3.54 1uwaO1 PRO 27 HD3 -1.43 0.09 -0.26 -0.04 3.65 2.01 1uwaO1 ASP 28 H -0.06 0.03 -0.43 -0.55 8.40 7.40 1uwaO1 ASP 28 HA -0.00 0.21 0.80 -0.75 4.63 4.89 1uwaO1 ASP 28 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1uwaO1 ASP 28 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 1uwaO1 TYR 29 H 0.12 0.44 -0.17 -0.55 8.29 8.13 1uwaO1 TYR 29 HA -0.06 -0.02 0.49 -0.75 4.56 4.22 1uwaO1 TYR 29 HB2 -0.05 -0.04 0.06 -0.04 3.06 3.00 1uwaO1 TYR 29 HB3 -0.01 0.07 0.07 -0.04 2.98 3.07 1uwaO1 TYR 29 HD2 -0.14 -0.04 -0.10 -0.04 7.15 6.82 1uwaO1 TYR 29 HE2 -0.12 -0.06 -0.06 -0.04 6.85 6.57 1uwaO1 VAL 30 H -0.41 0.13 0.15 -0.55 8.24 7.56 1uwaO1 VAL 30 HA -0.31 0.11 0.77 -0.75 4.13 3.94 1uwaO1 VAL 30 HB -0.26 -0.05 0.16 -0.04 2.12 1.93 1uwaO1 VAL 30 HG13 -0.18 0.02 -0.09 -0.04 0.97 0.68 1uwaO1 VAL 30 HG23 -0.12 0.03 -0.00 -0.04 0.95 0.82 1uwaO1 VAL 31 H -0.42 0.13 0.06 -0.55 8.24 7.45 1uwaO1 VAL 31 HA -0.60 0.04 0.25 -0.75 4.13 3.07 1uwaO1 VAL 31 HB -0.23 0.05 0.04 -0.04 2.12 1.94 1uwaO1 VAL 31 HG13 -0.78 0.01 -0.04 -0.04 0.97 0.12 1uwaO1 VAL 31 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.61 1uwaO1 ARG 32 H -0.11 0.11 0.18 -0.55 8.46 8.10 1uwaO1 ARG 32 HA -0.11 0.17 0.79 -0.75 4.34 4.43 1uwaO1 ARG 32 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1uwaO1 ARG 32 HB3 -0.03 -0.05 0.12 -0.04 1.80 1.80 1uwaO1 ARG 32 HG2 -0.08 0.07 -0.01 -0.04 1.67 1.60 1uwaO1 ARG 32 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 1uwaO1 ARG 32 HD2 0.06 0.07 0.00 -0.04 3.22 3.31 1uwaO1 ARG 32 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1uwaO1 ASP 33 H -0.05 0.16 0.14 -0.55 8.40 8.11 1uwaO1 ASP 33 HA -0.05 0.16 0.50 -0.75 4.63 4.49 1uwaO1 ASP 33 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 1uwaO1 ASP 33 HB3 -0.02 0.02 0.13 -0.04 2.70 2.80 1uwaO1 THR 34 H -0.01 -0.01 -0.35 -0.55 8.28 7.36 1uwaO1 THR 34 HA 0.00 0.15 0.94 -0.75 4.39 4.73 1uwaO1 THR 34 HB 0.03 0.05 0.12 -0.04 4.32 4.47 1uwaO1 THR 34 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.11 1uwaO1 ASP 35 H -0.02 0.24 -0.23 -0.55 8.40 7.85 1uwaO1 ASP 35 HA 0.06 0.24 0.37 -0.75 4.63 4.54 1uwaO1 ASP 35 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 1uwaO1 ASP 35 HB3 0.05 0.01 -0.01 -0.04 2.70 2.71 1uwaO1 ILE 36 H 0.10 0.61 0.44 -0.55 8.25 8.85 1uwaO1 ILE 36 HA -0.13 0.34 0.96 -0.75 4.18 4.59 1uwaO1 ILE 36 HB 0.03 -0.02 0.23 -0.04 1.89 2.08 1uwaO1 ILE 36 HG12 -1.07 -0.07 0.03 -0.04 1.49 0.34 1uwaO1 ILE 36 HG13 -0.31 0.03 0.14 -0.04 1.21 1.03 1uwaO1 ILE 36 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.53 1uwaO1 ILE 36 HD13 -0.32 0.01 0.01 -0.04 0.88 0.54 1uwaO1 LEU 37 H -0.23 0.41 0.32 -0.55 8.37 8.32 1uwaO1 LEU 37 HA 0.07 0.36 1.19 -0.75 4.35 5.22 1uwaO1 LEU 37 HB2 -1.07 -0.14 0.02 -0.04 1.64 0.41 1uwaO1 LEU 37 HB3 -0.09 0.01 0.01 -0.04 1.64 1.52 1uwaO1 LEU 37 HG -0.22 0.15 -0.12 -0.04 1.64 1.42 1uwaO1 LEU 37 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.69 1uwaO1 LEU 37 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 1uwaO1 ALA 38 H 0.18 0.64 0.41 -0.55 8.40 9.08 1uwaO1 ALA 38 HA 0.00 0.23 1.06 -0.75 4.34 4.88 1uwaO1 ALA 38 HB3 -0.06 0.00 -0.00 -0.04 1.41 1.31 1uwaO1 ALA 39 H -0.06 0.52 0.25 -0.55 8.40 8.56 1uwaO1 ALA 39 HA -0.38 0.27 0.94 -0.75 4.34 4.41 1uwaO1 ALA 39 HB3 -0.53 -0.03 0.02 -0.04 1.41 0.83 1uwaO1 PHE 40 H -0.07 0.76 0.29 -0.55 8.34 8.76 1uwaO1 PHE 40 HA -0.15 0.18 1.02 -0.75 4.62 4.91 1uwaO1 PHE 40 HB2 -0.15 0.00 0.18 -0.04 3.15 3.14 1uwaO1 PHE 40 HB3 -0.18 0.02 -0.12 -0.04 3.06 2.74 1uwaO1 PHE 40 HD2 -0.16 0.04 -0.15 -0.04 7.28 6.97 1uwaO1 PHE 40 HE2 0.07 0.02 -0.09 -0.04 7.38 7.34 1uwaO1 PHE 40 HZ 0.07 0.21 0.01 -0.04 7.32 7.57 1uwaO1 ARG 41 H -0.02 0.83 0.41 -0.55 8.46 9.13 1uwaO1 ARG 41 HA 0.01 0.18 0.94 -0.75 4.34 4.71 1uwaO1 ARG 41 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.88 1uwaO1 ARG 41 HB3 0.02 0.01 0.21 -0.04 1.80 1.99 1uwaO1 ARG 41 HG2 0.03 0.01 -0.27 -0.04 1.67 1.40 1uwaO1 ARG 41 HG3 0.02 -0.06 -0.08 -0.04 1.67 1.51 1uwaO1 ARG 41 HD2 0.05 0.14 -0.01 -0.04 3.22 3.36 1uwaO1 ARG 41 HD3 0.04 -0.08 -0.12 -0.04 3.22 3.02 1uwaO1 MET 42 H 0.05 0.69 0.41 -0.55 8.47 9.08 1uwaO1 MET 42 HA -0.02 0.19 0.82 -0.75 4.52 4.76 1uwaO1 MET 42 HB2 -0.06 -0.03 -0.16 -0.04 2.15 1.86 1uwaO1 MET 42 HB3 0.04 0.05 0.14 -0.04 2.03 2.23 1uwaO1 MET 42 HG2 0.00 -0.00 -0.29 -0.04 2.63 2.29 1uwaO1 MET 42 HG3 -0.10 0.04 -0.11 -0.04 2.56 2.35 1uwaO1 MET 42 HE3 -0.11 0.03 -0.05 -0.04 2.10 1.93 1uwaO1 THR 43 H 0.02 0.68 0.34 -0.55 8.28 8.77 1uwaO1 THR 43 HA 0.09 0.41 1.12 -0.75 4.39 5.25 1uwaO1 THR 43 HB 0.05 -0.13 0.27 -0.04 4.32 4.46 1uwaO1 THR 43 HG23 0.04 0.05 -0.02 -0.04 1.22 1.24 1uwaO1 PRO 44 HA 0.01 0.05 0.65 -0.51 4.44 4.64 1uwaO1 PRO 44 HB2 0.03 0.11 -0.02 -0.04 2.28 2.37 1uwaO1 PRO 44 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.00 1uwaO1 PRO 44 HG2 0.02 -0.02 -0.02 -0.04 2.03 1.97 1uwaO1 PRO 44 HG3 -0.01 -0.06 -0.07 -0.04 2.03 1.85 1uwaO1 PRO 44 HD2 0.19 0.15 0.19 -0.04 3.68 4.17 1uwaO1 PRO 44 HD3 0.23 0.27 0.06 -0.04 3.65 4.18 1uwaO1 GLN 45 H 0.02 0.50 0.27 -0.55 8.47 8.71 1uwaO1 GLN 45 HA 0.02 0.08 0.61 -0.75 4.36 4.33 1uwaO1 GLN 45 HB2 0.02 -0.03 0.06 -0.04 2.15 2.15 1uwaO1 GLN 45 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1uwaO1 GLN 45 HG2 0.02 -0.15 -0.45 -0.04 2.40 1.78 1uwaO1 GLN 45 HG3 0.02 0.11 -0.03 -0.04 2.39 2.46 1uwaO1 GLN 45 HE21 0.01 -0.14 -0.01 -0.04 6.97 6.80 1uwaO1 GLN 45 HE22 0.02 0.49 0.03 -0.04 7.69 8.18 1uwaO1 PRO 46 HA 0.02 0.01 0.46 -0.51 4.44 4.43 1uwaO1 PRO 46 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1uwaO1 PRO 46 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 1uwaO1 PRO 46 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1uwaO1 PRO 46 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1uwaO1 PRO 46 HD2 0.02 0.10 0.22 -0.04 3.68 3.97 1uwaO1 PRO 46 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 1uwaO1 GLY 47 H 0.01 0.12 0.14 -0.55 8.43 8.15 1uwaO1 GLY 47 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1uwaO1 GLY 47 HA3 0.01 0.11 0.47 -0.51 4.01 4.08 1uwaO1 VAL 48 H 0.00 0.50 -0.25 -0.55 8.24 7.95 1uwaO1 VAL 48 HA -0.01 0.15 0.94 -0.75 4.13 4.46 1uwaO1 VAL 48 HB -0.01 0.08 0.15 -0.04 2.12 2.30 1uwaO1 VAL 48 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 1uwaO1 VAL 48 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 1uwaO1 PRO 49 HA -0.09 0.18 0.49 -0.51 4.44 4.51 1uwaO1 PRO 49 HB2 -0.11 -0.29 0.05 -0.04 2.28 1.89 1uwaO1 PRO 49 HB3 -0.09 0.10 0.11 -0.04 2.02 2.11 1uwaO1 PRO 49 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 1uwaO1 PRO 49 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 1uwaO1 PRO 49 HD2 -0.03 -0.00 0.21 -0.04 3.68 3.82 1uwaO1 PRO 49 HD3 -0.02 0.43 0.15 -0.04 3.65 4.17 1uwaO1 PRO 50 HA -0.35 0.14 0.39 -0.51 4.44 4.11 1uwaO1 PRO 50 HB2 -0.52 0.02 -0.03 -0.04 2.28 1.70 1uwaO1 PRO 50 HB3 -1.28 0.10 0.02 -0.04 2.02 0.82 1uwaO1 PRO 50 HG2 -0.47 0.06 0.06 -0.04 2.03 1.65 1uwaO1 PRO 50 HG3 -0.89 0.14 0.07 -0.04 2.03 1.31 1uwaO1 PRO 50 HD2 -0.20 0.05 0.22 -0.04 3.68 3.71 1uwaO1 PRO 50 HD3 -0.16 0.23 0.24 -0.04 3.65 3.92 1uwaO1 GLU 51 H -0.29 0.14 -0.24 -0.55 8.60 7.67 1uwaO1 GLU 51 HA -0.53 0.13 0.35 -0.75 4.29 3.49 1uwaO1 GLU 51 HB2 -0.35 0.00 0.03 -0.04 2.09 1.73 1uwaO1 GLU 51 HB3 -0.87 0.05 -0.03 -0.04 1.99 1.09 1uwaO1 GLU 51 HG2 -0.72 0.07 -0.01 -0.04 2.34 1.64 1uwaO1 GLU 51 HG3 -0.77 0.03 -0.04 -0.04 2.34 1.53 1uwaO1 GLU 52 H -0.16 0.18 -0.25 -0.55 8.60 7.83 1uwaO1 GLU 52 HA -0.02 -0.04 0.51 -0.75 4.29 3.99 1uwaO1 GLU 52 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 1uwaO1 GLU 52 HB3 -0.04 0.21 0.09 -0.04 1.99 2.21 1uwaO1 GLU 52 HG2 0.05 0.09 0.04 -0.04 2.34 2.47 1uwaO1 GLU 52 HG3 0.08 0.07 -0.14 -0.04 2.34 2.31 1uwaO1 CYS 53 H -0.14 0.45 -0.24 -0.55 8.50 8.02 1uwaO1 CYS 53 HA -0.14 0.04 0.42 -0.75 4.58 4.15 1uwaO1 CYS 53 HB2 -0.11 0.13 -0.01 -0.04 2.97 2.94 1uwaO1 CYS 53 HB3 -0.15 0.07 0.02 -0.04 2.97 2.87 1uwaO1 GLY 54 H -0.18 0.66 -0.06 -0.55 8.43 8.31 1uwaO1 GLY 54 HA2 -0.18 0.06 0.44 -0.51 4.01 3.82 1uwaO1 GLY 54 HA3 -0.11 0.09 0.25 -0.51 4.01 3.73 1uwaO1 ALA 55 H -0.10 0.37 -0.40 -0.55 8.40 7.73 1uwaO1 ALA 55 HA 0.03 0.15 0.29 -0.75 4.34 4.06 1uwaO1 ALA 55 HB3 0.13 0.01 -0.18 -0.04 1.41 1.33 1uwaO1 ALA 56 H -0.25 0.46 -0.31 -0.55 8.40 7.76 1uwaO1 ALA 56 HA -1.44 -0.01 0.43 -0.75 4.34 2.57 1uwaO1 ALA 56 HB3 -0.53 0.03 0.09 -0.04 1.41 0.95 1uwaO1 VAL 57 H -0.42 0.50 -0.19 -0.55 8.24 7.58 1uwaO1 VAL 57 HA -0.56 0.00 0.33 -0.75 4.13 3.15 1uwaO1 VAL 57 HB -0.42 0.08 0.11 -0.04 2.12 1.84 1uwaO1 VAL 57 HG13 -0.99 -0.01 -0.19 -0.04 0.97 -0.26 1uwaO1 VAL 57 HG23 -0.51 0.02 -0.03 -0.04 0.95 0.39 1uwaO1 ALA 58 H -0.26 0.55 -0.26 -0.55 8.40 7.90 1uwaO1 ALA 58 HA -0.11 0.04 0.28 -0.75 4.34 3.80 1uwaO1 ALA 58 HB3 -0.05 0.01 -0.14 -0.04 1.41 1.20 1uwaO1 ALA 59 H -0.48 0.57 -0.23 -0.55 8.40 7.71 1uwaO1 ALA 59 HA -0.98 -0.03 0.49 -0.75 4.34 3.07 1uwaO1 ALA 59 HB3 -0.92 0.00 0.11 -0.04 1.41 0.56 1uwaO1 GLU 60 H -0.45 0.60 -0.11 -0.55 8.60 8.09 1uwaO1 GLU 60 HA -0.09 0.24 0.38 -0.75 4.29 4.08 1uwaO1 GLU 60 HB2 -0.53 0.07 0.04 -0.04 2.09 1.62 1uwaO1 GLU 60 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 1uwaO1 GLU 60 HG2 -0.18 -0.07 -0.21 -0.04 2.34 1.83 1uwaO1 GLU 60 HG3 -0.40 -0.05 -0.05 -0.04 2.34 1.80 1uwaO1 SER 61 H -0.12 0.26 -0.49 -0.55 8.46 7.56 1uwaO1 SER 61 HA 0.02 0.20 0.85 -0.75 4.49 4.81 1uwaO1 SER 61 HB2 0.11 0.04 -0.00 -0.04 3.95 4.05 1uwaO1 SER 61 HB3 0.01 -0.12 0.05 -0.04 3.93 3.84 1uwaO1 SER 62 H -0.02 0.23 -0.27 -0.55 8.46 7.86 1uwaO1 SER 62 HA 0.03 0.18 0.87 -0.75 4.49 4.82 1uwaO1 SER 62 HB2 0.12 0.08 0.13 -0.04 3.95 4.24 1uwaO1 SER 62 HB3 0.26 0.07 -0.07 -0.04 3.93 4.15 1uwaO1 THR 63 H 0.04 0.13 0.34 -0.55 8.28 8.24 1uwaO1 THR 63 HA 0.01 0.26 1.04 -0.75 4.39 4.95 1uwaO1 THR 63 HB 0.07 -0.07 0.06 -0.04 4.32 4.34 1uwaO1 THR 63 HG23 0.09 -0.00 -0.32 -0.04 1.22 0.94 1uwaO1 GLY 64 H -0.07 0.59 0.31 -0.55 8.43 8.71 1uwaO1 GLY 64 HA2 0.10 0.08 0.56 -0.51 4.01 4.24 1uwaO1 GLY 64 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 1uwaO1 THR 65 H 0.05 0.12 0.17 -0.55 8.28 8.08 1uwaO1 THR 65 HA 0.22 0.22 0.48 -0.75 4.39 4.56 1uwaO1 THR 65 HB 0.07 0.14 -0.02 -0.04 4.32 4.47 1uwaO1 THR 65 HG23 -0.15 -0.04 0.01 -0.04 1.22 1.00 1uwaO1 TRP 66 H 0.30 0.14 0.13 -0.55 7.97 7.99 1uwaO1 TRP 66 HA 0.05 0.10 0.24 -0.75 4.62 4.26 1uwaO1 TRP 66 HB2 0.06 0.00 0.11 -0.04 3.23 3.36 1uwaO1 TRP 66 HB3 0.13 0.02 0.10 -0.04 3.23 3.44 1uwaO1 TRP 66 HD1 0.05 0.02 0.08 -0.04 7.22 7.32 1uwaO1 TRP 66 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 1uwaO1 TRP 66 HE3 0.00 0.00 -0.13 -0.04 7.59 7.42 1uwaO1 TRP 66 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.40 1uwaO1 TRP 66 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 1uwaO1 TRP 66 HH2 0.02 -0.00 -0.03 -0.04 7.19 7.14 1uwaO1 THR 67 H -0.64 0.13 -0.23 -0.55 8.28 6.99 1uwaO1 THR 67 HA -0.32 0.14 0.66 -0.75 4.39 4.12 1uwaO1 THR 67 HB -1.80 0.02 -0.21 -0.04 4.32 2.29 1uwaO1 THR 67 HG23 -1.09 0.01 -0.17 -0.04 1.22 -0.07 1uwaO1 THR 68 H -0.15 0.44 0.17 -0.55 8.28 8.19 1uwaO1 THR 68 HA -0.03 0.05 0.51 -0.75 4.39 4.17 1uwaO1 THR 68 HB 0.02 -0.02 0.19 -0.04 4.32 4.48 1uwaO1 THR 68 HG23 0.16 -0.02 -0.11 -0.04 1.22 1.21 1uwaO1 VAL 69 H -0.01 0.20 0.22 -0.55 8.24 8.10 1uwaO1 VAL 69 HA -0.03 0.18 0.93 -0.75 4.13 4.46 1uwaO1 VAL 69 HB -0.32 -0.10 0.07 -0.04 2.12 1.73 1uwaO1 VAL 69 HG13 -0.15 0.06 -0.11 -0.04 0.97 0.73 1uwaO1 VAL 69 HG23 -0.15 -0.01 0.04 -0.04 0.95 0.79 1uwaO1 TRP 70 H -0.39 0.20 0.13 -0.55 7.97 7.36 1uwaO1 TRP 70 HA -0.60 0.12 0.41 -0.75 4.62 3.79 1uwaO1 TRP 70 HB2 -0.76 0.04 0.06 -0.04 3.23 2.54 1uwaO1 TRP 70 HB3 -2.32 0.02 0.08 -0.04 3.23 0.97 1uwaO1 TRP 70 HD1 -0.36 0.01 0.07 -0.04 7.22 6.90 1uwaO1 TRP 70 HE1 -0.12 0.04 0.01 -0.04 10.20 10.09 1uwaO1 TRP 70 HE3 -0.17 -0.02 -0.31 -0.04 7.59 7.04 1uwaO1 TRP 70 HZ2 -0.07 0.02 -0.01 -0.04 7.44 7.34 1uwaO1 TRP 70 HZ3 -0.07 0.04 -0.06 -0.04 7.13 6.99 1uwaO1 TRP 70 HH2 -0.06 0.04 -0.02 -0.04 7.19 7.10 1uwaO1 THR 71 H -1.12 0.08 -0.17 -0.55 8.28 6.52 1uwaO1 THR 71 HA -0.81 0.09 0.32 -0.75 4.39 3.24 1uwaO1 THR 71 HB -0.55 0.07 0.03 -0.04 4.32 3.83 1uwaO1 THR 71 HG23 -1.74 0.00 0.02 -0.04 1.22 -0.53 1uwaO1 ASP 72 H -0.21 0.22 -0.49 -0.55 8.40 7.37 1uwaO1 ASP 72 HA -0.08 0.05 0.38 -0.75 4.63 4.23 1uwaO1 ASP 72 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 1uwaO1 ASP 72 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.58 1uwaO1 GLY 73 H 0.00 0.38 -0.23 -0.55 8.43 8.04 1uwaO1 GLY 73 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 1uwaO1 GLY 73 HA3 0.07 0.01 0.28 -0.51 4.01 3.87 1uwaO1 LEU 74 H -0.02 0.24 -0.32 -0.55 8.37 7.72 1uwaO1 LEU 74 HA 0.04 0.05 0.59 -0.75 4.35 4.29 1uwaO1 LEU 74 HB2 -0.07 0.17 0.09 -0.04 1.64 1.79 1uwaO1 LEU 74 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 1uwaO1 LEU 74 HG 0.14 -0.06 0.01 -0.04 1.64 1.70 1uwaO1 LEU 74 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1uwaO1 LEU 74 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1uwaO1 THR 75 H -0.01 0.31 -0.29 -0.55 8.28 7.74 1uwaO1 THR 75 HA 0.05 0.18 0.80 -0.75 4.39 4.66 1uwaO1 THR 75 HB -0.02 0.01 -0.11 -0.04 4.32 4.16 1uwaO1 THR 75 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1uwaO1 SER 76 H 0.20 0.18 0.07 -0.55 8.46 8.37 1uwaO1 SER 76 HA 0.03 0.23 1.01 -0.75 4.49 5.01 1uwaO1 SER 76 HB2 0.01 0.11 -0.03 -0.04 3.95 4.00 1uwaO1 SER 76 HB3 -0.02 0.02 0.17 -0.04 3.93 4.07 1uwaO1 LEU 77 H 0.01 0.30 0.07 -0.55 8.37 8.21 1uwaO1 LEU 77 HA 0.07 0.08 0.39 -0.75 4.35 4.14 1uwaO1 LEU 77 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 1uwaO1 LEU 77 HB3 -0.07 0.06 -0.01 -0.04 1.64 1.58 1uwaO1 LEU 77 HG -0.06 0.02 0.00 -0.04 1.64 1.56 1uwaO1 LEU 77 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1uwaO1 LEU 77 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1uwaO1 ASP 78 H -0.05 0.08 -0.12 -0.55 8.40 7.76 1uwaO1 ASP 78 HA -0.10 0.13 0.38 -0.75 4.63 4.28 1uwaO1 ASP 78 HB2 -0.06 -0.07 0.02 -0.04 2.71 2.57 1uwaO1 ASP 78 HB3 -0.06 0.06 -0.05 -0.04 2.70 2.61 1uwaO1 ARG 79 H -0.12 0.12 -0.41 -0.55 8.46 7.49 1uwaO1 ARG 79 HA -0.20 0.07 0.43 -0.75 4.34 3.89 1uwaO1 ARG 79 HB2 -0.25 -0.10 0.08 -0.04 1.90 1.58 1uwaO1 ARG 79 HB3 -0.63 0.13 0.12 -0.04 1.80 1.38 1uwaO1 ARG 79 HG2 -0.92 0.03 -0.10 -0.04 1.67 0.64 1uwaO1 ARG 79 HG3 -0.31 -0.01 0.06 -0.04 1.67 1.36 1uwaO1 ARG 79 HD2 -0.21 -0.03 0.01 -0.04 3.22 2.95 1uwaO1 ARG 79 HD3 -0.50 -0.01 0.01 -0.04 3.22 2.67 1uwaO1 TYR 80 H -0.02 0.19 -0.14 -0.55 8.29 7.76 1uwaO1 TYR 80 HA -0.02 0.19 0.73 -0.75 4.56 4.71 1uwaO1 TYR 80 HB2 -0.02 -0.03 0.02 -0.04 3.06 2.98 1uwaO1 TYR 80 HB3 -0.03 0.00 -0.02 -0.04 2.98 2.90 1uwaO1 TYR 80 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 1uwaO1 TYR 80 HE2 -0.02 -0.05 -0.01 -0.04 6.85 6.72 1uwaO1 LYS 81 H 0.02 0.52 0.08 -0.55 8.42 8.49 1uwaO1 LYS 81 HA 0.16 -0.12 0.29 -0.75 4.32 3.89 1uwaO1 LYS 81 HB2 0.09 -0.01 0.06 -0.04 1.87 1.97 1uwaO1 LYS 81 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1uwaO1 LYS 81 HG2 -0.12 0.07 0.02 -0.04 1.46 1.39 1uwaO1 LYS 81 HG3 -0.13 0.07 -0.26 -0.04 1.46 1.10 1uwaO1 LYS 81 HD2 -0.51 0.01 -0.11 -0.04 1.69 1.04 1uwaO1 LYS 81 HD3 -0.24 -0.18 -0.19 -0.04 1.68 1.03 1uwaO1 LYS 81 HE2 -0.18 -0.06 -0.03 -0.04 2.99 2.69 1uwaO1 LYS 81 HE3 -0.21 0.00 -0.04 -0.04 2.99 2.70 1uwaO1 GLY 82 H 0.15 -0.03 0.22 -0.55 8.43 8.22 1uwaO1 GLY 82 HA2 -0.11 0.27 0.84 -0.51 4.01 4.50 1uwaO1 GLY 82 HA3 -0.09 0.03 0.33 -0.51 4.01 3.78 1uwaO1 ARG 83 H -0.17 0.40 0.28 -0.55 8.46 8.42 1uwaO1 ARG 83 HA -0.00 0.23 0.95 -0.75 4.34 4.77 1uwaO1 ARG 83 HB2 -0.26 -0.06 0.13 -0.04 1.90 1.66 1uwaO1 ARG 83 HB3 -0.16 -0.03 -0.13 -0.04 1.80 1.44 1uwaO1 ARG 83 HG2 -0.28 -0.01 -0.13 -0.04 1.67 1.21 1uwaO1 ARG 83 HG3 -0.24 0.15 -0.59 -0.04 1.67 0.96 1uwaO1 ARG 83 HD2 -1.00 -0.02 -0.07 -0.04 3.22 2.09 1uwaO1 ARG 83 HD3 -1.53 -0.10 -0.07 -0.04 3.22 1.48 1uwaO1 CYS 84 H 0.08 0.67 0.27 -0.55 8.50 8.98 1uwaO1 CYS 84 HA 0.06 0.31 1.02 -0.75 4.58 5.21 1uwaO1 CYS 84 HB2 0.04 0.09 -0.10 -0.04 2.97 2.96 1uwaO1 CYS 84 HB3 0.21 -0.01 0.15 -0.04 2.97 3.27 1uwaO1 TYR 85 H -0.08 0.52 0.27 -0.55 8.29 8.45 1uwaO1 TYR 85 HA -0.02 0.16 0.54 -0.75 4.56 4.49 1uwaO1 TYR 85 HB2 0.12 0.11 0.09 -0.04 3.06 3.34 1uwaO1 TYR 85 HB3 0.17 -0.03 -0.12 -0.04 2.98 2.96 1uwaO1 TYR 85 HD2 0.08 0.08 -0.09 -0.04 7.15 7.17 1uwaO1 TYR 85 HE2 0.06 -0.01 -0.30 -0.04 6.85 6.56 1uwaO1 ASP 86 H -0.08 0.23 0.08 -0.55 8.40 8.07 1uwaO1 ASP 86 HA 0.08 0.09 0.57 -0.75 4.63 4.61 1uwaO1 ASP 86 HB2 -0.11 0.13 -0.35 -0.04 2.71 2.34 1uwaO1 ASP 86 HB3 -0.24 -0.08 -0.03 -0.04 2.70 2.30 1uwaO1 ILE 87 H 0.14 0.23 0.12 -0.55 8.25 8.19 1uwaO1 ILE 87 HA 0.16 0.39 0.98 -0.75 4.18 4.96 1uwaO1 ILE 87 HB 0.06 -0.04 0.06 -0.04 1.89 1.93 1uwaO1 ILE 87 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 1uwaO1 ILE 87 HG13 0.13 -0.09 -0.61 -0.04 1.21 0.60 1uwaO1 ILE 87 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 1uwaO1 ILE 87 HD13 -0.18 -0.02 -0.22 -0.04 0.88 0.41 1uwaO1 GLU 88 H 0.23 0.63 0.29 -0.55 8.60 9.20 1uwaO1 GLU 88 HA 0.13 0.19 1.01 -0.75 4.29 4.87 1uwaO1 GLU 88 HB2 0.21 -0.09 0.17 -0.04 2.09 2.33 1uwaO1 GLU 88 HB3 0.11 0.18 -0.00 -0.04 1.99 2.24 1uwaO1 GLU 88 HG2 0.09 0.03 0.03 -0.04 2.34 2.45 1uwaO1 GLU 88 HG3 0.20 -0.05 -0.08 -0.04 2.34 2.37 1uwaO1 PRO 89 HA -0.06 0.15 0.71 -0.51 4.44 4.73 1uwaO1 PRO 89 HB2 -0.04 0.08 -0.01 -0.04 2.28 2.27 1uwaO1 PRO 89 HB3 0.09 0.01 0.11 -0.04 2.02 2.19 1uwaO1 PRO 89 HG2 0.03 0.00 0.05 -0.04 2.03 2.08 1uwaO1 PRO 89 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 1uwaO1 PRO 89 HD2 0.08 0.07 0.30 -0.04 3.68 4.09 1uwaO1 PRO 89 HD3 0.13 0.18 0.19 -0.04 3.65 4.11 1uwaO1 VAL 90 H -0.20 0.50 0.24 -0.55 8.24 8.23 1uwaO1 VAL 90 HA -0.02 0.17 0.75 -0.75 4.13 4.28 1uwaO1 VAL 90 HB -0.09 -0.06 0.01 -0.04 2.12 1.94 1uwaO1 VAL 90 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.78 1uwaO1 VAL 90 HG23 -0.02 0.00 -0.32 -0.04 0.95 0.58 1uwaO1 PRO 91 HA -0.02 0.00 0.54 -0.51 4.44 4.45 1uwaO1 PRO 91 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1uwaO1 PRO 91 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1uwaO1 PRO 91 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 1uwaO1 PRO 91 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1uwaO1 PRO 91 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 1uwaO1 PRO 91 HD3 -0.01 0.26 0.16 -0.04 3.65 4.02 1uwaO1 GLY 92 H -0.02 0.13 0.18 -0.55 8.43 8.17 1uwaO1 GLY 92 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.78 1uwaO1 GLY 92 HA3 -0.01 0.17 0.67 -0.51 4.01 4.33 1uwaO1 GLU 93 H -0.05 0.47 -0.05 -0.55 8.60 8.42 1uwaO1 GLU 93 HA -0.04 0.14 0.99 -0.75 4.29 4.63 1uwaO1 GLU 93 HB2 -0.10 0.11 0.04 -0.04 2.09 2.10 1uwaO1 GLU 93 HB3 -0.07 -0.14 -0.03 -0.04 1.99 1.71 1uwaO1 GLU 93 HG2 -0.03 0.05 -0.52 -0.04 2.34 1.80 1uwaO1 GLU 93 HG3 -0.03 0.00 -0.17 -0.04 2.34 2.10 1uwaO1 ASP 94 H -0.04 0.17 0.16 -0.55 8.40 8.13 1uwaO1 ASP 94 HA -0.05 0.13 0.52 -0.75 4.63 4.47 1uwaO1 ASP 94 HB2 -0.01 0.04 0.00 -0.04 2.71 2.70 1uwaO1 ASP 94 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 1uwaO1 ASN 95 H -0.08 0.00 -0.11 -0.55 8.53 7.79 1uwaO1 ASN 95 HA -0.05 0.21 0.81 -0.75 4.76 4.98 1uwaO1 ASN 95 HB2 0.01 -0.05 -0.19 -0.04 2.88 2.61 1uwaO1 ASN 95 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1uwaO1 ASN 95 HD21 0.05 0.52 0.05 -0.04 7.03 7.61 1uwaO1 ASN 95 HD22 0.03 -0.10 0.03 -0.04 7.74 7.66 1uwaO1 GLN 96 H -0.31 0.19 -0.07 -0.55 8.47 7.73 1uwaO1 GLN 96 HA -0.04 0.42 1.03 -0.75 4.36 5.02 1uwaO1 GLN 96 HB2 -0.09 -0.15 -0.01 -0.04 2.15 1.85 1uwaO1 GLN 96 HB3 -0.08 -0.00 -0.12 -0.04 2.02 1.78 1uwaO1 GLN 96 HG2 0.01 0.08 -0.14 -0.04 2.40 2.30 1uwaO1 GLN 96 HG3 -0.01 -0.01 -0.16 -0.04 2.39 2.17 1uwaO1 GLN 96 HE21 0.03 -0.01 -0.15 -0.04 6.97 6.79 1uwaO1 GLN 96 HE22 0.02 0.01 -0.12 -0.04 7.69 7.56 1uwaO1 TYR 97 H 0.09 0.53 0.36 -0.55 8.29 8.72 1uwaO1 TYR 97 HA 0.01 0.17 0.96 -0.75 4.56 4.95 1uwaO1 TYR 97 HB2 -0.02 -0.03 -0.01 -0.04 3.06 2.96 1uwaO1 TYR 97 HB3 -0.00 0.03 -0.14 -0.04 2.98 2.83 1uwaO1 TYR 97 HD2 -0.01 0.09 -0.21 -0.04 7.15 6.98 1uwaO1 TYR 97 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.75 1uwaO1 ILE 98 H 0.12 0.79 0.28 -0.55 8.25 8.88 1uwaO1 ILE 98 HA -0.03 0.35 1.07 -0.75 4.18 4.82 1uwaO1 ILE 98 HB 0.10 -0.09 0.18 -0.04 1.89 2.04 1uwaO1 ILE 98 HG12 0.07 0.04 -0.09 -0.04 1.49 1.47 1uwaO1 ILE 98 HG13 0.17 -0.02 -0.05 -0.04 1.21 1.26 1uwaO1 ILE 98 HG23 -0.43 -0.01 -0.20 -0.04 0.93 0.25 1uwaO1 ILE 98 HD13 0.04 0.01 -0.15 -0.04 0.88 0.74 1uwaO1 ALA 99 H -0.03 0.72 0.32 -0.55 8.40 8.86 1uwaO1 ALA 99 HA 0.03 0.21 1.10 -0.75 4.34 4.93 1uwaO1 ALA 99 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1uwaO1 TYR 100 H 0.09 0.70 0.39 -0.55 8.29 8.93 1uwaO1 TYR 100 HA 0.03 0.37 1.03 -0.75 4.56 5.23 1uwaO1 TYR 100 HB2 -0.72 -0.06 0.18 -0.04 3.06 2.42 1uwaO1 TYR 100 HB3 -0.57 0.02 0.00 -0.04 2.98 2.39 1uwaO1 TYR 100 HD2 0.17 0.08 -0.17 -0.04 7.15 7.19 1uwaO1 TYR 100 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.59 1uwaO1 VAL 101 H 0.20 0.58 0.43 -0.55 8.24 8.89 1uwaO1 VAL 101 HA 0.09 0.36 1.10 -0.75 4.13 4.93 1uwaO1 VAL 101 HB 0.18 -0.04 0.06 -0.04 2.12 2.28 1uwaO1 VAL 101 HG13 -0.50 0.01 -0.24 -0.04 0.97 0.19 1uwaO1 VAL 101 HG23 0.11 0.01 -0.28 -0.04 0.95 0.74 1uwaO1 ALA 102 H 0.11 0.58 0.38 -0.55 8.40 8.92 1uwaO1 ALA 102 HA 0.11 0.25 1.07 -0.75 4.34 5.01 1uwaO1 ALA 102 HB3 0.07 -0.01 0.08 -0.04 1.41 1.51 1uwaO1 TYR 103 H 0.23 0.89 0.33 -0.55 8.29 9.19 1uwaO1 TYR 103 HA 0.08 0.26 0.80 -0.75 4.56 4.94 1uwaO1 TYR 103 HB2 0.32 -0.02 0.17 -0.04 3.06 3.49 1uwaO1 TYR 103 HB3 0.23 0.03 0.09 -0.04 2.98 3.29 1uwaO1 TYR 103 HD2 0.08 0.08 -0.09 -0.04 7.15 7.18 1uwaO1 TYR 103 HE2 0.11 0.02 -0.18 -0.04 6.85 6.76 1uwaO1 ILE 105 HA 0.18 -0.01 0.11 -0.75 4.18 3.71 1uwaO1 ILE 105 HB 0.05 0.31 0.20 -0.04 1.89 2.41 1uwaO1 ILE 105 HG12 0.10 -0.00 -0.09 -0.04 1.49 1.46 1uwaO1 ILE 105 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.17 1uwaO1 ILE 105 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.91 1uwaO1 ILE 105 HD13 0.11 0.03 -0.16 -0.04 0.88 0.83 1uwaO1 ASP 106 H 0.08 0.23 0.17 -0.55 8.40 8.34 1uwaO1 ASP 106 HA 0.09 0.05 0.39 -0.75 4.63 4.41 1uwaO1 ASP 106 HB2 0.13 0.07 0.13 -0.04 2.71 3.00 1uwaO1 ASP 106 HB3 0.27 -0.01 -0.01 -0.04 2.70 2.91 1uwaO1 LEU 107 H -0.03 0.13 -0.44 -0.55 8.37 7.48 1uwaO1 LEU 107 HA -0.16 0.08 0.44 -0.75 4.35 3.95 1uwaO1 LEU 107 HB2 -0.93 -0.02 -0.04 -0.04 1.64 0.61 1uwaO1 LEU 107 HB3 -0.56 0.01 0.08 -0.04 1.64 1.13 1uwaO1 LEU 107 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 1uwaO1 LEU 107 HD13 0.05 0.05 0.06 -0.04 0.93 1.04 1uwaO1 LEU 107 HD23 0.05 0.05 -0.02 -0.04 0.89 0.93 1uwaO1 PHE 108 H 0.02 0.43 -0.35 -0.55 8.34 7.89 1uwaO1 PHE 108 HA -0.03 0.11 0.68 -0.75 4.62 4.63 1uwaO1 PHE 108 HB2 -0.42 0.11 -0.03 -0.04 3.15 2.77 1uwaO1 PHE 108 HB3 -0.11 -0.01 -0.10 -0.04 3.06 2.80 1uwaO1 PHE 108 HD2 -0.16 0.04 -0.12 -0.04 7.28 6.99 1uwaO1 PHE 108 HE2 -0.14 0.04 -0.03 -0.04 7.38 7.21 1uwaO1 PHE 108 HZ -0.45 -0.00 -0.02 -0.04 7.32 6.80 1uwaO1 GLU 109 H 0.18 0.06 0.10 -0.55 8.60 8.40 1uwaO1 GLU 109 HA 0.09 0.11 0.68 -0.75 4.29 4.41 1uwaO1 GLU 109 HB2 0.05 0.02 0.09 -0.04 2.09 2.22 1uwaO1 GLU 109 HB3 0.10 -0.13 0.12 -0.04 1.99 2.04 1uwaO1 GLU 109 HG2 0.01 0.14 -0.21 -0.04 2.34 2.24 1uwaO1 GLU 109 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 1uwaO1 GLU 110 H 0.06 0.13 0.17 -0.55 8.60 8.42 1uwaO1 GLU 110 HA 0.01 0.06 0.45 -0.75 4.29 4.05 1uwaO1 GLU 110 HB2 -0.04 -0.06 0.15 -0.04 2.09 2.10 1uwaO1 GLU 110 HB3 -0.10 0.11 0.08 -0.04 1.99 2.03 1uwaO1 GLU 110 HG2 0.02 0.02 0.06 -0.04 2.34 2.41 1uwaO1 GLU 110 HG3 0.11 0.06 0.07 -0.04 2.34 2.54 1uwaO1 GLY 111 H -1.06 0.16 0.05 -0.55 8.43 7.04 1uwaO1 GLY 111 HA2 -1.59 0.06 0.16 -0.51 4.01 2.13 1uwaO1 GLY 111 HA3 -0.45 0.12 0.32 -0.51 4.01 3.50 1uwaO1 SER 112 H -0.19 0.39 -0.38 -0.55 8.46 7.73 1uwaO1 SER 112 HA 0.08 0.17 0.87 -0.75 4.49 4.85 1uwaO1 SER 112 HB2 0.02 0.16 -0.14 -0.04 3.95 3.95 1uwaO1 SER 112 HB3 0.10 0.09 0.07 -0.04 3.93 4.15 1uwaO1 VAL 113 H 0.21 0.32 0.08 -0.55 8.24 8.31 1uwaO1 VAL 113 HA 0.07 0.13 0.47 -0.75 4.13 4.04 1uwaO1 VAL 113 HB -0.27 -0.05 0.10 -0.04 2.12 1.87 1uwaO1 VAL 113 HG13 -1.25 -0.00 -0.14 -0.04 0.97 -0.46 1uwaO1 VAL 113 HG23 -0.16 0.10 -0.00 -0.04 0.95 0.84 1uwaO1 THR 114 H -0.01 0.12 -0.12 -0.55 8.28 7.72 1uwaO1 THR 114 HA -0.03 0.05 0.41 -0.75 4.39 4.07 1uwaO1 THR 114 HB 0.06 0.01 0.03 -0.04 4.32 4.38 1uwaO1 THR 114 HG23 0.07 0.03 -0.13 -0.04 1.22 1.15 1uwaO1 ASN 115 H 0.10 0.12 -0.31 -0.55 8.53 7.90 1uwaO1 ASN 115 HA 0.10 0.07 0.48 -0.75 4.76 4.66 1uwaO1 ASN 115 HB2 0.09 -0.02 0.09 -0.04 2.88 3.00 1uwaO1 ASN 115 HB3 0.17 0.15 0.14 -0.04 2.79 3.22 1uwaO1 ASN 115 HD21 0.00 0.13 0.04 -0.04 7.03 7.17 1uwaO1 ASN 115 HD22 0.05 -0.05 0.05 -0.04 7.74 7.75 1uwaO1 MET 116 H 0.24 0.41 -0.10 -0.55 8.47 8.47 1uwaO1 MET 116 HA 0.44 0.07 0.45 -0.75 4.52 4.73 1uwaO1 MET 116 HB2 0.26 0.06 0.09 -0.04 2.15 2.51 1uwaO1 MET 116 HB3 0.21 0.05 0.15 -0.04 2.03 2.40 1uwaO1 MET 116 HG2 -0.01 -0.04 -0.27 -0.04 2.63 2.27 1uwaO1 MET 116 HG3 -0.31 0.01 -0.01 -0.04 2.56 2.21 1uwaO1 MET 116 HE3 0.08 -0.01 -0.09 -0.04 2.10 2.04 1uwaO1 PHE 117 H 0.33 0.58 -0.13 -0.55 8.34 8.57 1uwaO1 PHE 117 HA -0.00 0.00 0.39 -0.75 4.62 4.26 1uwaO1 PHE 117 HB2 -0.05 0.11 0.10 -0.04 3.15 3.26 1uwaO1 PHE 117 HB3 0.02 -0.01 -0.10 -0.04 3.06 2.93 1uwaO1 PHE 117 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 1uwaO1 PHE 117 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.22 1uwaO1 PHE 117 HZ 0.04 -0.00 -0.18 -0.04 7.32 7.14 1uwaO1 THR 118 H 0.17 0.39 -0.26 -0.55 8.28 8.03 1uwaO1 THR 118 HA 0.11 -0.02 0.24 -0.75 4.39 3.97 1uwaO1 THR 118 HB 0.08 0.13 0.15 -0.04 4.32 4.64 1uwaO1 THR 118 HG23 0.06 -0.02 -0.02 -0.04 1.22 1.19 1uwaO1 SER 119 H 0.08 0.40 -0.23 -0.55 8.46 8.16 1uwaO1 SER 119 HA 0.00 0.05 0.57 -0.75 4.49 4.36 1uwaO1 SER 119 HB2 0.01 0.03 0.21 -0.04 3.95 4.16 1uwaO1 SER 119 HB3 -0.15 0.16 0.10 -0.04 3.93 3.99 1uwaO1 ILE 120 H 0.01 0.48 0.04 -0.55 8.25 8.23 1uwaO1 ILE 120 HA 0.05 0.07 0.18 -0.75 4.18 3.73 1uwaO1 ILE 120 HB -0.13 0.01 0.08 -0.04 1.89 1.81 1uwaO1 ILE 120 HG12 -0.75 -0.01 -0.03 -0.04 1.49 0.67 1uwaO1 ILE 120 HG13 -0.11 0.11 0.13 -0.04 1.21 1.29 1uwaO1 ILE 120 HG23 0.06 -0.03 -0.09 -0.04 0.93 0.83 1uwaO1 ILE 120 HD13 -0.21 -0.03 -0.08 -0.04 0.88 0.52 1uwaO1 VAL 121 H 0.05 0.78 -0.08 -0.55 8.24 8.44 1uwaO1 VAL 121 HA 0.43 0.16 0.98 -0.75 4.13 4.94 1uwaO1 VAL 121 HB -0.25 -0.05 0.10 -0.04 2.12 1.88 1uwaO1 VAL 121 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.70 1uwaO1 VAL 121 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 1uwaO1 GLY 122 H 0.11 0.39 -0.30 -0.55 8.43 8.08 1uwaO1 GLY 122 HA2 0.09 -0.06 0.28 -0.51 4.01 3.81 1uwaO1 GLY 122 HA3 0.09 0.33 0.43 -0.51 4.01 4.35 1uwaO1 ASN 123 H 0.13 0.11 0.04 -0.55 8.53 8.27 1uwaO1 ASN 123 HA 0.15 0.22 0.94 -0.75 4.76 5.31 1uwaO1 ASN 123 HB2 0.16 0.16 0.04 -0.04 2.88 3.20 1uwaO1 ASN 123 HB3 0.22 -0.07 -0.01 -0.04 2.79 2.88 1uwaO1 ASN 123 HD21 0.07 -0.03 -0.04 -0.04 7.03 6.99 1uwaO1 ASN 123 HD22 0.11 0.07 0.00 -0.04 7.74 7.88 1uwaO1 VAL 124 H 0.14 0.14 -0.05 -0.55 8.24 7.92 1uwaO1 VAL 124 HA 0.05 0.03 0.14 -0.75 4.13 3.59 1uwaO1 VAL 124 HB -0.43 -0.04 0.01 -0.04 2.12 1.62 1uwaO1 VAL 124 HG13 -0.29 0.07 -0.10 -0.04 0.97 0.62 1uwaO1 VAL 124 HG23 -0.19 0.01 -0.06 -0.04 0.95 0.68 1uwaO1 PHE 125 H 0.50 0.17 -0.44 -0.55 8.34 8.01 1uwaO1 PHE 125 HA 0.06 0.07 0.33 -0.75 4.62 4.33 1uwaO1 PHE 125 HB2 0.09 0.06 -0.05 -0.04 3.15 3.21 1uwaO1 PHE 125 HB3 0.16 0.00 0.07 -0.04 3.06 3.25 1uwaO1 PHE 125 HD2 -0.24 -0.02 0.01 -0.04 7.28 6.98 1uwaO1 PHE 125 HE2 -0.01 0.12 0.03 -0.04 7.38 7.48 1uwaO1 PHE 125 HZ 0.09 -0.09 -0.02 -0.04 7.32 7.26 1uwaO1 GLY 126 H 0.26 0.41 -0.41 -0.55 8.43 8.14 1uwaO1 GLY 126 HA2 0.14 0.18 0.65 -0.51 4.01 4.46 1uwaO1 GLY 126 HA3 0.11 -0.02 0.23 -0.51 4.01 3.82 1uwaO1 PHE 127 H 0.33 0.30 -0.27 -0.55 8.34 8.14 1uwaO1 PHE 127 HA -0.01 -0.02 0.42 -0.75 4.62 4.26 1uwaO1 PHE 127 HB2 -0.07 0.26 0.10 -0.04 3.15 3.41 1uwaO1 PHE 127 HB3 -0.05 -0.19 -0.05 -0.04 3.06 2.73 1uwaO1 PHE 127 HD2 -0.02 -0.00 -0.06 -0.04 7.28 7.16 1uwaO1 PHE 127 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.28 1uwaO1 PHE 127 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 1uwaO1 LYS 128 H -0.10 0.09 0.21 -0.55 8.42 8.06 1uwaO1 LYS 128 HA 0.01 0.18 0.42 -0.75 4.32 4.17 1uwaO1 LYS 128 HB2 -0.04 -0.09 0.13 -0.04 1.87 1.84 1uwaO1 LYS 128 HB3 -0.01 0.01 0.04 -0.04 1.79 1.78 1uwaO1 LYS 128 HG2 -0.04 0.05 0.08 -0.04 1.46 1.50 1uwaO1 LYS 128 HG3 -0.09 0.03 0.12 -0.04 1.46 1.47 1uwaO1 LYS 128 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.56 1uwaO1 LYS 128 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.61 1uwaO1 LYS 128 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 1uwaO1 LYS 128 HE3 -0.09 0.01 0.03 -0.04 2.99 2.91 1uwaO1 ALA 129 H 0.16 -0.02 -0.30 -0.55 8.40 7.69 1uwaO1 ALA 129 HA 0.05 0.10 0.26 -0.75 4.34 3.99 1uwaO1 ALA 129 HB3 0.11 -0.02 0.03 -0.04 1.41 1.49 1uwaO1 LEU 130 H 0.08 0.41 -0.48 -0.55 8.37 7.83 1uwaO1 LEU 130 HA 0.02 0.02 0.91 -0.75 4.35 4.54 1uwaO1 LEU 130 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 1uwaO1 LEU 130 HB3 -0.04 -0.09 -0.05 -0.04 1.64 1.42 1uwaO1 LEU 130 HG 0.03 -0.09 -0.08 -0.04 1.64 1.46 1uwaO1 LEU 130 HD13 0.02 0.03 -0.29 -0.04 0.93 0.66 1uwaO1 LEU 130 HD23 -0.21 0.01 -0.10 -0.04 0.89 0.55 1uwaO1 ARG 131 H 0.03 0.71 0.27 -0.55 8.46 8.92 1uwaO1 ARG 131 HA 0.03 0.15 0.75 -0.75 4.34 4.52 1uwaO1 ARG 131 HB2 0.03 0.06 -0.00 -0.04 1.90 1.94 1uwaO1 ARG 131 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 1uwaO1 ARG 131 HG2 0.02 -0.00 -0.08 -0.04 1.67 1.56 1uwaO1 ARG 131 HG3 0.02 0.01 -0.32 -0.04 1.67 1.35 1uwaO1 ARG 131 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17 1uwaO1 ARG 131 HD3 0.02 0.07 -0.04 -0.04 3.22 3.23 1uwaO1 ALA 132 H 0.06 0.29 0.23 -0.55 8.40 8.43 1uwaO1 ALA 132 HA 0.31 0.10 0.51 -0.75 4.34 4.50 1uwaO1 ALA 132 HB3 0.13 0.05 -0.06 -0.04 1.41 1.49 1uwaO1 LEU 133 H 0.41 0.24 0.27 -0.55 8.37 8.74 1uwaO1 LEU 133 HA -0.07 0.28 0.89 -0.75 4.35 4.70 1uwaO1 LEU 133 HB2 -0.26 0.02 -0.19 -0.04 1.64 1.17 1uwaO1 LEU 133 HB3 -0.65 -0.03 0.04 -0.04 1.64 0.95 1uwaO1 LEU 133 HG -0.48 -0.01 -0.18 -0.04 1.64 0.93 1uwaO1 LEU 133 HD13 -0.32 0.02 -0.10 -0.04 0.93 0.48 1uwaO1 LEU 133 HD23 -1.36 0.01 -0.20 -0.04 0.89 -0.71 1uwaO1 ARG 134 H 0.01 0.64 0.30 -0.55 8.46 8.86 1uwaO1 ARG 134 HA 0.21 0.29 0.94 -0.75 4.34 5.03 1uwaO1 ARG 134 HB2 0.07 0.03 -0.59 -0.04 1.90 1.37 1uwaO1 ARG 134 HB3 0.05 -0.07 -0.03 -0.04 1.80 1.71 1uwaO1 ARG 134 HG2 0.08 0.01 -0.49 -0.04 1.67 1.22 1uwaO1 ARG 134 HG3 0.08 -0.03 -0.60 -0.04 1.67 1.08 1uwaO1 ARG 134 HD2 0.09 0.31 -0.24 -0.04 3.22 3.34 1uwaO1 ARG 134 HD3 0.09 -0.12 -0.25 -0.04 3.22 2.89 1uwaO1 LEU 135 H 0.27 0.56 0.30 -0.55 8.37 8.95 1uwaO1 LEU 135 HA -0.25 0.13 0.88 -0.75 4.35 4.36 1uwaO1 LEU 135 HB2 0.09 0.06 0.10 -0.04 1.64 1.84 1uwaO1 LEU 135 HB3 -0.01 -0.04 0.24 -0.04 1.64 1.79 1uwaO1 LEU 135 HG -0.22 -0.08 -0.28 -0.04 1.64 1.01 1uwaO1 LEU 135 HD13 -0.75 0.07 -0.01 -0.04 0.93 0.19 1uwaO1 LEU 135 HD23 -0.25 0.00 -0.12 -0.04 0.89 0.48 1uwaO1 GLU 136 H -0.31 0.76 0.48 -0.55 8.60 8.98 1uwaO1 GLU 136 HA -0.09 0.03 0.69 -0.75 4.29 4.16 1uwaO1 GLU 136 HB2 -0.85 0.05 0.11 -0.04 2.09 1.36 1uwaO1 GLU 136 HB3 -0.74 -0.03 0.02 -0.04 1.99 1.20 1uwaO1 GLU 136 HG2 -0.15 0.05 -0.09 -0.04 2.34 2.12 1uwaO1 GLU 136 HG3 -0.24 -0.02 -0.05 -0.04 2.34 2.00 1uwaO1 ASP 137 H -0.28 0.31 0.27 -0.55 8.40 8.15 1uwaO1 ASP 137 HA -0.02 0.12 0.59 -0.75 4.63 4.56 1uwaO1 ASP 137 HB2 -0.22 0.05 -0.32 -0.04 2.71 2.18 1uwaO1 ASP 137 HB3 0.00 -0.04 -0.15 -0.04 2.70 2.47 1uwaO1 LEU 138 H 0.10 0.32 0.15 -0.55 8.37 8.39 1uwaO1 LEU 138 HA -0.05 0.35 0.93 -0.75 4.35 4.82 1uwaO1 LEU 138 HB2 -0.06 -0.06 0.02 -0.04 1.64 1.50 1uwaO1 LEU 138 HB3 -0.13 0.07 -0.13 -0.04 1.64 1.42 1uwaO1 LEU 138 HG -0.15 -0.10 -0.29 -0.04 1.64 1.06 1uwaO1 LEU 138 HD13 -0.16 0.00 -0.12 -0.04 0.93 0.61 1uwaO1 LEU 138 HD23 -0.15 0.02 0.00 -0.04 0.89 0.73 1uwaO1 ARG 139 H -0.51 0.69 0.25 -0.55 8.46 8.34 1uwaO1 ARG 139 HA -0.21 0.15 0.84 -0.75 4.34 4.37 1uwaO1 ARG 139 HB2 -1.14 -0.09 0.01 -0.04 1.90 0.64 1uwaO1 ARG 139 HB3 -0.50 -0.08 0.22 -0.04 1.80 1.40 1uwaO1 ARG 139 HG2 -0.15 0.17 0.01 -0.04 1.67 1.66 1uwaO1 ARG 139 HG3 -0.17 -0.08 -0.01 -0.04 1.67 1.37 1uwaO1 ARG 139 HD2 -0.20 0.03 -0.67 -0.04 3.22 2.33 1uwaO1 ARG 139 HD3 -0.14 -0.01 -0.10 -0.04 3.22 2.93 1uwaO1 ILE 140 H -0.30 0.21 0.02 -0.55 8.25 7.63 1uwaO1 ILE 140 HA -0.15 0.15 0.81 -0.75 4.18 4.23 1uwaO1 ILE 140 HB -0.46 0.05 0.08 -0.04 1.89 1.53 1uwaO1 ILE 140 HG12 -0.25 0.00 -0.08 -0.04 1.49 1.13 1uwaO1 ILE 140 HG13 -0.20 0.03 -0.07 -0.04 1.21 0.93 1uwaO1 ILE 140 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 1uwaO1 ILE 140 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.52 1uwaO1 PRO 141 HA -0.09 0.15 0.54 -0.51 4.44 4.53 1uwaO1 PRO 141 HB2 -0.00 -0.17 0.11 -0.04 2.28 2.17 1uwaO1 PRO 141 HB3 -0.05 0.23 0.02 -0.04 2.02 2.18 1uwaO1 PRO 141 HG2 0.05 -0.23 0.07 -0.04 2.03 1.87 1uwaO1 PRO 141 HG3 -0.04 0.33 -0.39 -0.04 2.03 1.90 1uwaO1 PRO 141 HD2 -0.05 -0.03 0.25 -0.04 3.68 3.81 1uwaO1 PRO 141 HD3 -0.12 0.41 0.25 -0.04 3.65 4.15 1uwaO1 PRO 142 HA 0.02 0.16 0.49 -0.51 4.44 4.59 1uwaO1 PRO 142 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 1uwaO1 PRO 142 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 1uwaO1 PRO 142 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1uwaO1 PRO 142 HG3 0.01 0.13 0.13 -0.04 2.03 2.25 1uwaO1 PRO 142 HD2 -0.02 0.14 0.29 -0.04 3.68 4.05 1uwaO1 PRO 142 HD3 -0.07 0.17 0.32 -0.04 3.65 4.03 1uwaO1 ALA 143 H 0.04 0.14 -0.21 -0.55 8.40 7.82 1uwaO1 ALA 143 HA 0.06 0.08 0.33 -0.75 4.34 4.06 1uwaO1 ALA 143 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1uwaO1 TYR 144 H 0.15 0.28 -0.30 -0.55 8.29 7.88 1uwaO1 TYR 144 HA 0.07 0.11 0.79 -0.75 4.56 4.78 1uwaO1 TYR 144 HB2 -0.01 0.03 0.07 -0.04 3.06 3.10 1uwaO1 TYR 144 HB3 -0.02 0.06 0.06 -0.04 2.98 3.04 1uwaO1 TYR 144 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 1uwaO1 TYR 144 HE2 0.01 -0.02 -0.22 -0.04 6.85 6.59 1uwaO1 VAL 145 H 0.09 0.59 0.02 -0.55 8.24 8.38 1uwaO1 VAL 145 HA 0.08 -0.04 0.38 -0.75 4.13 3.80 1uwaO1 VAL 145 HB 0.06 0.02 0.15 -0.04 2.12 2.30 1uwaO1 VAL 145 HG13 0.22 0.04 -0.04 -0.04 0.97 1.15 1uwaO1 VAL 145 HG23 -0.12 0.04 -0.09 -0.04 0.95 0.73 1uwaO1 LYS 146 H 0.08 0.49 -0.33 -0.55 8.42 8.11 1uwaO1 LYS 146 HA 0.08 0.13 0.33 -0.75 4.32 4.10 1uwaO1 LYS 146 HB2 0.05 0.04 -0.01 -0.04 1.87 1.91 1uwaO1 LYS 146 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 1uwaO1 LYS 146 HG2 0.06 0.14 0.01 -0.04 1.46 1.63 1uwaO1 LYS 146 HG3 0.05 -0.12 -0.06 -0.04 1.46 1.29 1uwaO1 LYS 146 HD2 0.07 0.09 -0.05 -0.04 1.69 1.76 1uwaO1 LYS 146 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.60 1uwaO1 LYS 146 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.87 1uwaO1 LYS 146 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1uwaO1 THR 147 H 0.01 0.46 -0.48 -0.55 8.28 7.73 1uwaO1 THR 147 HA -0.07 0.10 0.65 -0.75 4.39 4.31 1uwaO1 THR 147 HB -0.23 -0.14 0.16 -0.04 4.32 4.07 1uwaO1 THR 147 HG23 0.04 0.03 0.08 -0.04 1.22 1.33 1uwaO1 PHE 148 H 0.15 0.51 -0.26 -0.55 8.34 8.19 1uwaO1 PHE 148 HA -0.07 0.01 0.81 -0.75 4.62 4.61 1uwaO1 PHE 148 HB2 -0.06 0.22 0.14 -0.04 3.15 3.41 1uwaO1 PHE 148 HB3 -0.05 0.12 0.05 -0.04 3.06 3.14 1uwaO1 PHE 148 HD2 -0.19 0.22 -0.05 -0.04 7.28 7.21 1uwaO1 PHE 148 HE2 -0.87 -0.10 -0.35 -0.04 7.38 6.01 1uwaO1 PHE 148 HZ -0.26 -0.01 -0.34 -0.04 7.32 6.68 1uwaO1 VAL 149 H 0.06 0.08 0.19 -0.55 8.24 8.02 1uwaO1 VAL 149 HA 0.02 0.05 0.47 -0.75 4.13 3.92 1uwaO1 VAL 149 HB 0.03 0.00 0.15 -0.04 2.12 2.26 1uwaO1 VAL 149 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 1uwaO1 VAL 149 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.95 1uwaO1 GLY 150 H 0.10 0.06 -0.11 -0.55 8.43 7.93 1uwaO1 GLY 150 HA2 -0.00 0.26 0.13 -0.51 4.01 3.89 1uwaO1 GLY 150 HA3 0.00 0.15 0.22 -0.51 4.01 3.88 1uwaO1 PRO 152 HA -0.21 0.03 0.11 -0.51 4.44 3.87 1uwaO1 PRO 152 HB2 -0.07 -0.05 -0.04 -0.04 2.28 2.09 1uwaO1 PRO 152 HB3 -0.17 0.01 -0.10 -0.04 2.02 1.71 1uwaO1 PRO 152 HG2 0.03 -0.13 -0.00 -0.04 2.03 1.88 1uwaO1 PRO 152 HG3 -0.03 0.13 0.13 -0.04 2.03 2.22 1uwaO1 PRO 152 HD2 -0.02 -0.21 -0.16 -0.04 3.68 3.25 1uwaO1 PRO 152 HD3 -0.05 0.00 -0.79 -0.04 3.65 2.78 1uwaO1 HIS 153 H 0.02 -0.04 0.11 -0.55 8.41 7.96 1uwaO1 HIS 153 HA 0.06 0.23 0.93 -0.75 4.63 5.10 1uwaO1 HIS 153 HB2 0.20 -0.11 0.07 -0.04 3.26 3.38 1uwaO1 HIS 153 HB3 0.21 -0.05 -0.05 -0.04 3.20 3.27 1uwaO1 HIS 153 HD2 0.07 -0.04 -0.05 -0.04 6.97 6.91 1uwaO1 HIS 153 HE1 -0.04 0.21 -0.35 -0.04 7.75 7.53 1uwaO1 GLY 154 H 0.09 -0.03 0.20 -0.55 8.43 8.13 1uwaO1 GLY 154 HA2 -0.02 0.33 0.51 -0.51 4.01 4.33 1uwaO1 GLY 154 HA3 0.00 0.12 0.72 -0.51 4.01 4.35 1uwaO1 ILE 155 H -0.02 0.36 0.22 -0.55 8.25 8.27 1uwaO1 ILE 155 HA -0.03 0.04 0.15 -0.75 4.18 3.59 1uwaO1 ILE 155 HB -0.01 -0.00 0.13 -0.04 1.89 1.97 1uwaO1 ILE 155 HG12 -0.04 -0.04 -0.11 -0.04 1.49 1.26 1uwaO1 ILE 155 HG13 -0.04 0.09 -0.22 -0.04 1.21 0.99 1uwaO1 ILE 155 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.74 1uwaO1 ILE 155 HD13 -0.03 0.07 -0.23 -0.04 0.88 0.65 1uwaO1 GLN 156 H 0.03 0.14 0.00 -0.55 8.47 8.10 1uwaO1 GLN 156 HA 0.07 0.06 0.41 -0.75 4.36 4.15 1uwaO1 GLN 156 HB2 0.05 0.00 0.11 -0.04 2.15 2.27 1uwaO1 GLN 156 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 1uwaO1 GLN 156 HG2 0.08 0.00 -0.21 -0.04 2.40 2.24 1uwaO1 GLN 156 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 1uwaO1 GLN 156 HE21 0.05 0.03 -0.02 -0.04 6.97 6.99 1uwaO1 GLN 156 HE22 0.07 0.00 -0.15 -0.04 7.69 7.57 1uwaO1 VAL 157 H 0.08 0.20 -0.20 -0.55 8.24 7.76 1uwaO1 VAL 157 HA 0.12 0.03 0.36 -0.75 4.13 3.88 1uwaO1 VAL 157 HB 0.20 0.09 -0.05 -0.04 2.12 2.33 1uwaO1 VAL 157 HG13 0.23 0.01 -0.06 -0.04 0.97 1.10 1uwaO1 VAL 157 HG23 0.11 -0.00 0.06 -0.04 0.95 1.07 1uwaO1 GLU 158 H 0.04 0.50 -0.27 -0.55 8.60 8.33 1uwaO1 GLU 158 HA 0.01 0.04 0.35 -0.75 4.29 3.94 1uwaO1 GLU 158 HB2 -0.33 0.01 0.01 -0.04 2.09 1.74 1uwaO1 GLU 158 HB3 -0.15 0.08 0.05 -0.04 1.99 1.93 1uwaO1 GLU 158 HG2 -0.34 0.02 -0.23 -0.04 2.34 1.75 1uwaO1 GLU 158 HG3 -1.84 -0.02 -0.05 -0.04 2.34 0.39 1uwaO1 ARG 159 H -0.01 0.55 -0.02 -0.55 8.46 8.43 1uwaO1 ARG 159 HA -0.13 0.02 0.56 -0.75 4.34 4.04 1uwaO1 ARG 159 HB2 0.07 0.05 0.17 -0.04 1.90 2.15 1uwaO1 ARG 159 HB3 -0.18 0.03 0.06 -0.04 1.80 1.67 1uwaO1 ARG 159 HG2 -0.07 0.02 0.10 -0.04 1.67 1.68 1uwaO1 ARG 159 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 1uwaO1 ARG 159 HD2 0.10 -0.06 0.01 -0.04 3.22 3.22 1uwaO1 ARG 159 HD3 0.12 0.01 0.12 -0.04 3.22 3.43 1uwaO1 ASP 160 H 0.09 0.49 -0.24 -0.55 8.40 8.19 1uwaO1 ASP 160 HA 0.22 -0.01 0.44 -0.75 4.63 4.52 1uwaO1 ASP 160 HB2 0.12 0.09 0.17 -0.04 2.71 3.05 1uwaO1 ASP 160 HB3 0.12 -0.04 0.00 -0.04 2.70 2.74 1uwaO1 LYS 161 H 0.15 0.62 -0.01 -0.55 8.42 8.62 1uwaO1 LYS 161 HA 0.07 0.05 0.58 -0.75 4.32 4.27 1uwaO1 LYS 161 HB2 0.38 0.04 0.12 -0.04 1.87 2.36 1uwaO1 LYS 161 HB3 0.03 -0.00 0.03 -0.04 1.79 1.80 1uwaO1 LYS 161 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 1uwaO1 LYS 161 HG3 0.09 0.00 0.03 -0.04 1.46 1.54 1uwaO1 LYS 161 HD2 -0.11 -0.05 -0.09 -0.04 1.69 1.40 1uwaO1 LYS 161 HD3 -0.36 0.05 -0.02 -0.04 1.68 1.31 1uwaO1 LYS 161 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1uwaO1 LYS 161 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1uwaO1 LEU 162 H 0.09 0.45 -0.16 -0.55 8.37 8.22 1uwaO1 LEU 162 HA 0.09 0.10 0.57 -0.75 4.35 4.36 1uwaO1 LEU 162 HB2 -0.02 0.00 0.07 -0.04 1.64 1.65 1uwaO1 LEU 162 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1uwaO1 LEU 162 HG 0.34 0.07 -0.01 -0.04 1.64 1.99 1uwaO1 LEU 162 HD13 0.17 -0.04 -0.14 -0.04 0.93 0.88 1uwaO1 LEU 162 HD23 0.33 -0.00 -0.13 -0.04 0.89 1.05 1uwaO1 ASN 163 H -0.08 0.29 -0.36 -0.55 8.53 7.84 1uwaO1 ASN 163 HA -0.13 -0.01 0.30 -0.75 4.76 4.15 1uwaO1 ASN 163 HB2 0.03 0.05 -0.25 -0.04 2.88 2.67 1uwaO1 ASN 163 HB3 -0.00 0.11 0.22 -0.04 2.79 3.07 1uwaO1 ASN 163 HD21 0.09 -0.08 0.06 -0.04 7.03 7.05 1uwaO1 ASN 163 HD22 0.05 0.03 0.10 -0.04 7.74 7.88 1uwaO1 LYS 164 H -0.51 0.34 -0.02 -0.55 8.42 7.68 1uwaO1 LYS 164 HA -0.19 0.16 0.93 -0.75 4.32 4.47 1uwaO1 LYS 164 HB2 -0.17 -0.07 0.03 -0.04 1.87 1.62 1uwaO1 LYS 164 HB3 -0.13 -0.02 -0.06 -0.04 1.79 1.54 1uwaO1 LYS 164 HG2 -0.10 0.03 -0.05 -0.04 1.46 1.29 1uwaO1 LYS 164 HG3 -0.11 0.22 -0.46 -0.04 1.46 1.07 1uwaO1 LYS 164 HD2 -0.14 -0.10 -0.07 -0.04 1.69 1.34 1uwaO1 LYS 164 HD3 -0.16 -0.07 -0.03 -0.04 1.68 1.39 1uwaO1 LYS 164 HE2 -0.10 0.08 -0.01 -0.04 2.99 2.93 1uwaO1 LYS 164 HE3 -0.27 -0.06 -0.03 -0.04 2.99 2.59 1uwaO1 TYR 165 H 0.01 0.31 0.15 -0.55 8.29 8.20 1uwaO1 TYR 165 HA 0.01 0.15 0.89 -0.75 4.56 4.85 1uwaO1 TYR 165 HB2 0.01 0.02 -0.07 -0.04 3.06 2.97 1uwaO1 TYR 165 HB3 0.01 -0.05 0.02 -0.04 2.98 2.91 1uwaO1 TYR 165 HD2 0.01 0.00 -0.13 -0.04 7.15 7.00 1uwaO1 TYR 165 HE2 0.02 0.00 -0.15 -0.04 6.85 6.69 1uwaO1 GLY 166 H 0.13 0.13 0.13 -0.55 8.43 8.27 1uwaO1 GLY 166 HA2 0.06 -0.02 0.31 -0.51 4.01 3.85 1uwaO1 GLY 166 HA3 0.07 0.13 0.35 -0.51 4.01 4.05 1uwaO1 ARG 167 H 0.04 0.27 -0.16 -0.55 8.46 8.05 1uwaO1 ARG 167 HA 0.02 -0.00 0.46 -0.75 4.34 4.07 1uwaO1 ARG 167 HB2 0.01 -0.06 0.08 -0.04 1.90 1.89 1uwaO1 ARG 167 HB3 0.01 0.09 -0.09 -0.04 1.80 1.77 1uwaO1 ARG 167 HG2 0.01 0.01 -0.24 -0.04 1.67 1.40 1uwaO1 ARG 167 HG3 -0.00 0.15 -0.33 -0.04 1.67 1.45 1uwaO1 ARG 167 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.13 1uwaO1 ARG 167 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1uwaO1 GLY 168 H 0.02 0.02 0.10 -0.55 8.43 8.03 1uwaO1 GLY 168 HA2 0.00 0.40 0.73 -0.51 4.01 4.63 1uwaO1 GLY 168 HA3 0.01 -0.06 0.33 -0.51 4.01 3.79 1uwaO1 LEU 169 H -0.01 0.50 0.39 -0.55 8.37 8.70 1uwaO1 LEU 169 HA -0.02 0.19 0.84 -0.75 4.35 4.60 1uwaO1 LEU 169 HB2 0.07 -0.10 0.08 -0.04 1.64 1.66 1uwaO1 LEU 169 HB3 0.07 -0.03 0.04 -0.04 1.64 1.68 1uwaO1 LEU 169 HG -0.01 0.08 0.03 -0.04 1.64 1.70 1uwaO1 LEU 169 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 1uwaO1 LEU 169 HD23 -0.07 0.04 -0.07 -0.04 0.89 0.74 1uwaO1 LEU 170 H -0.03 0.21 0.20 -0.55 8.37 8.20 1uwaO1 LEU 170 HA 0.10 0.28 1.04 -0.75 4.35 5.01 1uwaO1 LEU 170 HB2 -0.01 -0.02 0.22 -0.04 1.64 1.79 1uwaO1 LEU 170 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 1uwaO1 LEU 170 HG 0.03 0.05 -0.25 -0.04 1.64 1.42 1uwaO1 LEU 170 HD13 -0.03 0.04 -0.16 -0.04 0.93 0.74 1uwaO1 LEU 170 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.94 1uwaO1 GLY 171 H 0.10 0.69 0.27 -0.55 8.43 8.94 1uwaO1 GLY 171 HA2 0.07 0.48 0.88 -0.51 4.01 4.93 1uwaO1 GLY 171 HA3 0.05 -0.08 0.10 -0.51 4.01 3.57 1uwaO1 CYS 172 H -0.11 0.21 -0.11 -0.55 8.50 7.95 1uwaO1 CYS 172 HA 0.01 -0.21 0.29 -0.75 4.58 3.91 1uwaO1 CYS 172 HB2 0.06 0.20 -0.10 -0.04 2.97 3.09 1uwaO1 CYS 172 HB3 -0.00 0.10 -0.15 -0.04 2.97 2.88 1uwaO1 THR 173 H -0.01 -0.04 -0.09 -0.55 8.28 7.60 1uwaO1 THR 173 HA -0.03 0.20 0.71 -0.75 4.39 4.52 1uwaO1 THR 173 HB 0.02 -0.16 0.03 -0.04 4.32 4.17 1uwaO1 THR 173 HG23 0.05 0.10 -0.15 -0.04 1.22 1.18 1uwaO1 ILE 174 H 0.00 0.18 0.09 -0.55 8.25 7.97 1uwaO1 ILE 174 HA -0.08 0.06 0.44 -0.75 4.18 3.85 1uwaO1 ILE 174 HB -0.30 -0.05 0.09 -0.04 1.89 1.59 1uwaO1 ILE 174 HG12 0.01 -0.01 0.07 -0.04 1.49 1.52 1uwaO1 ILE 174 HG13 -0.35 0.06 0.00 -0.04 1.21 0.88 1uwaO1 ILE 174 HG23 -0.61 0.02 -0.11 -0.04 0.93 0.19 1uwaO1 ILE 174 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1uwaO1 LYS 175 H -0.04 0.22 0.15 -0.55 8.42 8.19 1uwaO1 LYS 175 HA 0.03 0.10 0.29 -0.75 4.32 3.99 1uwaO1 LYS 175 HB2 0.03 0.06 -0.08 -0.04 1.87 1.85 1uwaO1 LYS 175 HB3 0.03 -0.08 0.02 -0.04 1.79 1.72 1uwaO1 LYS 175 HG2 0.02 0.19 -0.48 -0.04 1.46 1.14 1uwaO1 LYS 175 HG3 0.04 -0.11 -0.19 -0.04 1.46 1.16 1uwaO1 LYS 175 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 1uwaO1 LYS 175 HD3 0.04 0.25 -0.19 -0.04 1.68 1.74 1uwaO1 LYS 175 HE2 0.03 0.06 -0.20 -0.04 2.99 2.84 1uwaO1 LYS 175 HE3 0.02 -0.16 -0.04 -0.04 2.99 2.77 1uwaO1 PRO 176 HA 0.02 -0.00 0.32 -0.51 4.44 4.27 1uwaO1 PRO 176 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 1uwaO1 PRO 176 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1uwaO1 PRO 176 HG2 -0.01 -0.02 -0.15 -0.04 2.03 1.81 1uwaO1 PRO 176 HG3 -0.01 0.06 0.01 -0.04 2.03 2.04 1uwaO1 PRO 176 HD2 0.00 0.15 0.44 -0.04 3.68 4.23 1uwaO1 PRO 176 HD3 0.01 0.09 0.08 -0.04 3.65 3.80 1uwaO1 LYS 177 H 0.02 0.10 0.11 -0.55 8.42 8.10 1uwaO1 LYS 177 HA 0.08 0.11 0.38 -0.75 4.32 4.13 1uwaO1 LYS 177 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1uwaO1 LYS 177 HB3 0.04 -0.04 0.00 -0.04 1.79 1.75 1uwaO1 LYS 177 HG2 0.03 -0.00 0.07 -0.04 1.46 1.52 1uwaO1 LYS 177 HG3 0.03 -0.01 0.12 -0.04 1.46 1.55 1uwaO1 LYS 177 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1uwaO1 LYS 177 HD3 0.02 0.05 0.02 -0.04 1.68 1.72 1uwaO1 LYS 177 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1uwaO1 LYS 177 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1uwaO1 LEU 178 H -0.03 0.12 -0.09 -0.55 8.37 7.83 1uwaO1 LEU 178 HA 0.02 0.20 0.77 -0.75 4.35 4.58 1uwaO1 LEU 178 HB2 -0.10 0.00 -0.06 -0.04 1.64 1.44 1uwaO1 LEU 178 HB3 -0.22 -0.02 0.00 -0.04 1.64 1.36 1uwaO1 LEU 178 HG 0.07 -0.15 -0.39 -0.04 1.64 1.13 1uwaO1 LEU 178 HD13 0.10 0.01 -0.08 -0.04 0.93 0.92 1uwaO1 LEU 178 HD23 0.30 0.07 -0.23 -0.04 0.89 0.99 1uwaO1 GLY 179 H -1.78 0.16 0.03 -0.55 8.43 6.29 1uwaO1 GLY 179 HA2 -0.87 -0.02 0.25 -0.51 4.01 2.87 1uwaO1 GLY 179 HA3 -0.34 0.21 0.73 -0.51 4.01 4.10 1uwaO1 LEU 180 H -0.02 0.12 -0.27 -0.55 8.37 7.65 1uwaO1 LEU 180 HA 0.06 0.09 0.58 -0.75 4.35 4.33 1uwaO1 LEU 180 HB2 0.32 0.01 -0.09 -0.04 1.64 1.84 1uwaO1 LEU 180 HB3 0.23 0.02 -0.15 -0.04 1.64 1.70 1uwaO1 LEU 180 HG 0.04 0.02 -0.21 -0.04 1.64 1.46 1uwaO1 LEU 180 HD13 -0.02 0.04 -0.20 -0.04 0.93 0.71 1uwaO1 LEU 180 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1uwaO1 SER 181 H 0.10 0.08 0.15 -0.55 8.46 8.25 1uwaO1 SER 181 HA 0.18 0.39 0.62 -0.75 4.49 4.92 1uwaO1 SER 181 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 1uwaO1 SER 181 HB3 0.07 0.14 0.17 -0.04 3.93 4.27 1uwaO1 ALA 182 H 0.10 0.21 0.20 -0.55 8.40 8.37 1uwaO1 ALA 182 HA 0.14 0.13 0.35 -0.75 4.34 4.21 1uwaO1 ALA 182 HB3 0.26 0.05 -0.08 -0.04 1.41 1.59 1uwaO1 LYS 183 H -0.16 0.09 -0.11 -0.55 8.42 7.69 1uwaO1 LYS 183 HA -1.14 0.12 0.35 -0.75 4.32 2.90 1uwaO1 LYS 183 HB2 -0.86 0.05 0.08 -0.04 1.87 1.10 1uwaO1 LYS 183 HB3 -0.27 -0.05 0.08 -0.04 1.79 1.51 1uwaO1 LYS 183 HG2 -0.20 0.03 -0.06 -0.04 1.46 1.18 1uwaO1 LYS 183 HG3 -0.27 -0.01 -0.27 -0.04 1.46 0.87 1uwaO1 LYS 183 HD2 -0.70 0.00 0.03 -0.04 1.69 0.98 1uwaO1 LYS 183 HD3 -0.32 0.02 0.01 -0.04 1.68 1.34 1uwaO1 LYS 183 HE2 -0.11 -0.01 -0.04 -0.04 2.99 2.78 1uwaO1 LYS 183 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.87 1uwaO1 ASN 184 H -0.05 0.04 -0.25 -0.55 8.53 7.72 1uwaO1 ASN 184 HA -0.03 0.09 0.49 -0.75 4.76 4.56 1uwaO1 ASN 184 HB2 0.04 -0.07 0.10 -0.04 2.88 2.91 1uwaO1 ASN 184 HB3 0.02 0.06 0.00 -0.04 2.79 2.83 1uwaO1 ASN 184 HD21 0.00 0.06 0.03 -0.04 7.03 7.08 1uwaO1 ASN 184 HD22 0.02 -0.07 0.07 -0.04 7.74 7.72 1uwaO1 TYR 185 H 0.18 0.51 -0.31 -0.55 8.29 8.12 1uwaO1 TYR 185 HA 0.04 0.02 0.44 -0.75 4.56 4.31 1uwaO1 TYR 185 HB2 0.08 0.11 0.04 -0.04 3.06 3.25 1uwaO1 TYR 185 HB3 0.06 0.06 0.02 -0.04 2.98 3.08 1uwaO1 TYR 185 HD2 0.05 0.01 -0.14 -0.04 7.15 7.02 1uwaO1 TYR 185 HE2 0.20 0.09 -0.05 -0.04 6.85 7.05 1uwaO1 GLY 186 H 0.10 0.46 -0.13 -0.55 8.43 8.32 1uwaO1 GLY 186 HA2 0.07 0.03 0.27 -0.51 4.01 3.88 1uwaO1 GLY 186 HA3 0.11 0.09 0.14 -0.51 4.01 3.84 1uwaO1 ARG 187 H -0.00 0.38 -0.25 -0.55 8.46 8.04 1uwaO1 ARG 187 HA 0.09 0.05 0.46 -0.75 4.34 4.19 1uwaO1 ARG 187 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 1uwaO1 ARG 187 HB3 -0.01 0.09 0.22 -0.04 1.80 2.07 1uwaO1 ARG 187 HG2 0.03 -0.00 -0.18 -0.04 1.67 1.48 1uwaO1 ARG 187 HG3 0.06 -0.01 0.01 -0.04 1.67 1.69 1uwaO1 ARG 187 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.14 1uwaO1 ARG 187 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1uwaO1 ALA 188 H -0.02 0.57 -0.11 -0.55 8.40 8.30 1uwaO1 ALA 188 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1uwaO1 ALA 188 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1uwaO1 VAL 189 H -0.02 0.45 -0.28 -0.55 8.24 7.84 1uwaO1 VAL 189 HA 0.01 -0.02 0.33 -0.75 4.13 3.69 1uwaO1 VAL 189 HB 0.01 0.06 0.16 -0.04 2.12 2.31 1uwaO1 VAL 189 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 1uwaO1 VAL 189 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 1uwaO1 TYR 190 H 0.15 0.66 -0.05 -0.55 8.29 8.51 1uwaO1 TYR 190 HA 0.01 0.09 0.38 -0.75 4.56 4.28 1uwaO1 TYR 190 HB2 0.02 -0.03 0.18 -0.04 3.06 3.19 1uwaO1 TYR 190 HB3 0.01 0.10 0.21 -0.04 2.98 3.26 1uwaO1 TYR 190 HD2 0.01 0.02 0.03 -0.04 7.15 7.17 1uwaO1 TYR 190 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 1uwaO1 GLU 191 H -0.04 0.47 -0.24 -0.55 8.60 8.24 1uwaO1 GLU 191 HA -0.48 0.06 0.39 -0.75 4.29 3.50 1uwaO1 GLU 191 HB2 -0.06 0.09 0.13 -0.04 2.09 2.21 1uwaO1 GLU 191 HB3 -0.10 -0.23 0.09 -0.04 1.99 1.71 1uwaO1 GLU 191 HG2 0.04 0.15 0.07 -0.04 2.34 2.56 1uwaO1 GLU 191 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1uwaO1 CYS 192 H -0.07 0.51 -0.17 -0.55 8.50 8.22 1uwaO1 CYS 192 HA -0.06 0.01 0.31 -0.75 4.58 4.10 1uwaO1 CYS 192 HB2 -0.02 0.10 0.04 -0.04 2.97 3.06 1uwaO1 CYS 192 HB3 -0.02 -0.04 -0.05 -0.04 2.97 2.83 1uwaO1 LEU 193 H -0.05 0.56 -0.10 -0.55 8.37 8.23 1uwaO1 LEU 193 HA -0.03 0.09 0.18 -0.75 4.35 3.83 1uwaO1 LEU 193 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 1uwaO1 LEU 193 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 1uwaO1 LEU 193 HG 0.03 0.01 -0.07 -0.04 1.64 1.57 1uwaO1 LEU 193 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.73 1uwaO1 LEU 193 HD23 0.01 0.00 -0.34 -0.04 0.89 0.53 1uwaO1 ARG 194 H -0.19 0.47 -0.15 -0.55 8.46 8.04 1uwaO1 ARG 194 HA -0.05 0.14 0.38 -0.75 4.34 4.06 1uwaO1 ARG 194 HB2 -0.10 -0.02 0.10 -0.04 1.90 1.85 1uwaO1 ARG 194 HB3 -0.36 0.06 0.13 -0.04 1.80 1.58 1uwaO1 ARG 194 HG2 -0.35 0.12 0.05 -0.04 1.67 1.45 1uwaO1 ARG 194 HG3 -0.18 -0.03 -0.25 -0.04 1.67 1.16 1uwaO1 ARG 194 HD2 -0.27 0.00 -0.04 -0.04 3.22 2.88 1uwaO1 ARG 194 HD3 -1.31 -0.03 -0.12 -0.04 3.22 1.73 1uwaO1 GLY 195 H -0.10 0.26 -0.50 -0.55 8.43 7.55 1uwaO1 GLY 195 HA2 -0.06 0.07 0.60 -0.51 4.01 4.11 1uwaO1 GLY 195 HA3 -0.07 0.03 0.41 -0.51 4.01 3.86 1uwaO1 GLY 196 H -0.05 0.41 -0.23 -0.55 8.43 8.01 1uwaO1 GLY 196 HA2 -0.03 0.06 0.15 -0.51 4.01 3.68 1uwaO1 GLY 196 HA3 -0.04 0.11 0.84 -0.51 4.01 4.42 1uwaO1 LEU 197 H -0.05 0.17 0.05 -0.55 8.37 8.00 1uwaO1 LEU 197 HA -0.04 0.02 0.64 -0.75 4.35 4.22 1uwaO1 LEU 197 HB2 -0.03 0.00 -0.17 -0.04 1.64 1.40 1uwaO1 LEU 197 HB3 -0.01 0.09 -0.10 -0.04 1.64 1.57 1uwaO1 LEU 197 HG -0.03 -0.03 -0.05 -0.04 1.64 1.49 1uwaO1 LEU 197 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1uwaO1 LEU 197 HD23 0.03 0.00 -0.14 -0.04 0.89 0.74 1uwaO1 ASP 198 H -0.12 0.14 0.31 -0.55 8.40 8.18 1uwaO1 ASP 198 HA -0.25 0.23 0.67 -0.75 4.63 4.53 1uwaO1 ASP 198 HB2 -0.52 -0.05 0.16 -0.04 2.71 2.26 1uwaO1 ASP 198 HB3 -0.77 0.05 0.06 -0.04 2.70 1.99 1uwaO1 PHE 199 H -0.05 0.43 0.22 -0.55 8.34 8.38 1uwaO1 PHE 199 HA -0.05 0.42 0.94 -0.75 4.62 5.17 1uwaO1 PHE 199 HB2 -0.13 -0.16 -0.08 -0.04 3.15 2.74 1uwaO1 PHE 199 HB3 -0.47 0.03 -0.11 -0.04 3.06 2.47 1uwaO1 PHE 199 HD2 0.12 -0.06 -0.23 -0.04 7.28 7.06 1uwaO1 PHE 199 HE2 0.13 0.02 -0.20 -0.04 7.38 7.29 1uwaO1 PHE 199 HZ 0.08 0.05 -0.17 -0.04 7.32 7.24 1uwaO1 THR 200 H -0.00 0.47 0.24 -0.55 8.28 8.44 1uwaO1 THR 200 HA -0.14 0.16 0.41 -0.75 4.39 4.07 1uwaO1 THR 200 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 1uwaO1 THR 200 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1uwaO1 ASP 202 HA 0.42 -0.14 0.29 -0.75 4.63 4.44 1uwaO1 ASP 202 HB2 0.11 0.01 0.12 -0.04 2.71 2.90 1uwaO1 ASP 202 HB3 0.12 0.13 0.05 -0.04 2.70 2.97 1uwaO1 ASP 203 H 0.24 0.13 0.14 -0.55 8.40 8.36 1uwaO1 ASP 203 HA 0.04 0.01 0.60 -0.75 4.63 4.53 1uwaO1 ASP 203 HB2 0.14 0.24 0.21 -0.04 2.71 3.26 1uwaO1 ASP 203 HB3 0.06 -0.17 -0.02 -0.04 2.70 2.53 1uwaO1 GLU 204 H -0.18 0.06 0.12 -0.55 8.60 8.05 1uwaO1 GLU 204 HA -0.25 0.16 0.27 -0.75 4.29 3.72 1uwaO1 GLU 204 HB2 -0.62 -0.02 0.04 -0.04 2.09 1.44 1uwaO1 GLU 204 HB3 -1.60 -0.02 0.11 -0.04 1.99 0.44 1uwaO1 GLU 204 HG2 -0.16 0.09 -0.18 -0.04 2.34 2.06 1uwaO1 GLU 204 HG3 -0.20 -0.06 -0.03 -0.04 2.34 2.01 1uwaO1 ASN 205 H -0.05 -0.02 -0.35 -0.55 8.53 7.57 1uwaO1 ASN 205 HA -0.02 0.20 0.56 -0.75 4.76 4.74 1uwaO1 ASN 205 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 1uwaO1 ASN 205 HB3 -0.02 -0.03 -0.04 -0.04 2.79 2.66 1uwaO1 ASN 205 HD21 0.03 -0.05 -0.11 -0.04 7.03 6.87 1uwaO1 ASN 205 HD22 0.03 0.04 -0.07 -0.04 7.74 7.70 1uwaO1 VAL 206 H 0.05 0.36 -0.43 -0.55 8.24 7.66 1uwaO1 VAL 206 HA 0.11 -0.03 0.62 -0.75 4.13 4.07 1uwaO1 VAL 206 HB 0.10 0.15 0.17 -0.04 2.12 2.50 1uwaO1 VAL 206 HG13 -0.06 0.00 -0.07 -0.04 0.97 0.80 1uwaO1 VAL 206 HG23 0.22 -0.07 0.07 -0.04 0.95 1.13 1uwaO1 ASN 207 H 0.02 0.07 -0.05 -0.55 8.53 8.03 1uwaO1 ASN 207 HA 0.04 0.29 0.82 -0.75 4.76 5.15 1uwaO1 ASN 207 HB2 -0.01 -0.11 0.14 -0.04 2.88 2.85 1uwaO1 ASN 207 HB3 -0.03 0.08 0.11 -0.04 2.79 2.91 1uwaO1 ASN 207 HD21 -0.02 0.02 -0.20 -0.04 7.03 6.79 1uwaO1 ASN 207 HD22 0.02 0.45 -0.63 -0.04 7.74 7.54 1uwaO1 SER 208 H -0.01 0.23 0.15 -0.55 8.46 8.29 1uwaO1 SER 208 HA 0.02 0.22 0.72 -0.75 4.49 4.69 1uwaO1 SER 208 HB2 0.24 0.10 0.04 -0.04 3.95 4.28 1uwaO1 SER 208 HB3 0.10 0.01 0.17 -0.04 3.93 4.17 1uwaO1 GLN 209 H -0.26 0.67 0.15 -0.55 8.47 8.49 1uwaO1 GLN 209 HA -0.15 0.25 0.87 -0.75 4.36 4.58 1uwaO1 GLN 209 HB2 -1.04 -0.00 0.00 -0.04 2.15 1.07 1uwaO1 GLN 209 HB3 -0.52 -0.05 0.09 -0.04 2.02 1.50 1uwaO1 GLN 209 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 1uwaO1 GLN 209 HG3 -0.08 0.23 -0.12 -0.04 2.39 2.38 1uwaO1 GLN 209 HE21 0.11 0.51 0.15 -0.04 6.97 7.70 1uwaO1 GLN 209 HE22 0.12 -0.04 -0.00 -0.04 7.69 7.73 1uwaO1 PRO 210 HA -0.06 0.09 0.42 -0.51 4.44 4.39 1uwaO1 PRO 210 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 1uwaO1 PRO 210 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 1uwaO1 PRO 210 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 1uwaO1 PRO 210 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 1uwaO1 PRO 210 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 1uwaO1 PRO 210 HD3 -0.06 0.18 0.21 -0.04 3.65 3.94 1uwaO1 PHE 211 H -0.32 0.06 -0.28 -0.55 8.34 7.25 1uwaO1 PHE 211 HA 0.02 0.14 0.43 -0.75 4.62 4.46 1uwaO1 PHE 211 HB2 0.03 0.09 -0.11 -0.04 3.15 3.12 1uwaO1 PHE 211 HB3 0.02 0.01 -0.00 -0.04 3.06 3.05 1uwaO1 PHE 211 HD2 0.03 0.18 -0.25 -0.04 7.28 7.21 1uwaO1 PHE 211 HE2 0.03 0.11 -0.02 -0.04 7.38 7.46 1uwaO1 PHE 211 HZ 0.03 0.10 0.01 -0.04 7.32 7.42 1uwaO1 MET 212 H -0.57 0.21 -0.46 -0.55 8.47 7.11 1uwaO1 MET 212 HA -0.02 -0.04 0.60 -0.75 4.52 4.31 1uwaO1 MET 212 HB2 0.20 0.22 -0.07 -0.04 2.15 2.46 1uwaO1 MET 212 HB3 -0.10 -0.07 -0.03 -0.04 2.03 1.79 1uwaO1 MET 212 HG2 -0.05 0.05 -0.30 -0.04 2.63 2.30 1uwaO1 MET 212 HG3 0.04 -0.17 -0.01 -0.04 2.56 2.39 1uwaO1 MET 212 HE3 -0.08 0.02 -0.07 -0.04 2.10 1.93 1uwaO1 ARG 213 H -0.08 0.11 0.11 -0.55 8.46 8.06 1uwaO1 ARG 213 HA -0.07 0.09 0.77 -0.75 4.34 4.37 1uwaO1 ARG 213 HB2 -0.14 -0.05 0.14 -0.04 1.90 1.82 1uwaO1 ARG 213 HB3 -0.22 -0.03 0.10 -0.04 1.80 1.61 1uwaO1 ARG 213 HG2 -0.08 0.05 0.02 -0.04 1.67 1.62 1uwaO1 ARG 213 HG3 -0.09 0.04 0.03 -0.04 1.67 1.60 1uwaO1 ARG 213 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1uwaO1 ARG 213 HD3 -0.08 0.01 -0.13 -0.04 3.22 2.99 1uwaO1 TRP 214 H 0.09 0.15 0.25 -0.55 7.97 7.91 1uwaO1 TRP 214 HA -0.06 0.16 0.26 -0.75 4.62 4.23 1uwaO1 TRP 214 HB2 -0.32 0.14 0.09 -0.04 3.23 3.10 1uwaO1 TRP 214 HB3 -0.13 0.13 0.15 -0.04 3.23 3.34 1uwaO1 TRP 214 HD1 -0.14 -0.06 0.11 -0.04 7.22 7.09 1uwaO1 TRP 214 HE1 -0.13 -0.01 0.01 -0.04 10.20 10.03 1uwaO1 TRP 214 HE3 -2.04 -0.00 -0.24 -0.04 7.59 5.26 1uwaO1 TRP 214 HZ2 -0.15 -0.02 -0.06 -0.04 7.44 7.17 1uwaO1 TRP 214 HZ3 -0.52 0.17 -0.02 -0.04 7.13 6.71 1uwaO1 TRP 214 HH2 -0.17 0.13 -0.13 -0.04 7.19 6.98 1uwaO1 ARG 215 H -1.37 0.05 -0.07 -0.55 8.46 6.52 1uwaO1 ARG 215 HA -0.89 0.19 0.29 -0.75 4.34 3.17 1uwaO1 ARG 215 HB2 -2.18 0.00 0.09 -0.04 1.90 -0.23 1uwaO1 ARG 215 HB3 -0.79 -0.03 0.01 -0.04 1.80 0.95 1uwaO1 ARG 215 HG2 -0.44 -0.01 0.04 -0.04 1.67 1.21 1uwaO1 ARG 215 HG3 -0.93 0.11 0.01 -0.04 1.67 0.82 1uwaO1 ARG 215 HD2 -0.50 -0.01 -0.02 -0.04 3.22 2.66 1uwaO1 ARG 215 HD3 -0.37 -0.04 -0.05 -0.04 3.22 2.72 1uwaO1 ASP 216 H -0.31 0.04 -0.24 -0.55 8.40 7.35 1uwaO1 ASP 216 HA -0.16 0.10 0.53 -0.75 4.63 4.34 1uwaO1 ASP 216 HB2 -0.02 0.12 0.14 -0.04 2.71 2.91 1uwaO1 ASP 216 HB3 0.12 -0.06 0.03 -0.04 2.70 2.75 1uwaO1 ARG 217 H 0.05 0.42 -0.10 -0.55 8.46 8.28 1uwaO1 ARG 217 HA 0.21 -0.05 0.51 -0.75 4.34 4.25 1uwaO1 ARG 217 HB2 0.04 -0.07 0.05 -0.04 1.90 1.88 1uwaO1 ARG 217 HB3 0.27 0.23 0.15 -0.04 1.80 2.41 1uwaO1 ARG 217 HG2 0.13 0.06 -0.28 -0.04 1.67 1.55 1uwaO1 ARG 217 HG3 0.01 -0.09 -0.01 -0.04 1.67 1.54 1uwaO1 ARG 217 HD2 -0.53 -0.01 -0.05 -0.04 3.22 2.59 1uwaO1 ARG 217 HD3 -0.47 -0.05 -0.05 -0.04 3.22 2.60 1uwaO1 PHE 218 H 0.45 0.61 -0.04 -0.55 8.34 8.81 1uwaO1 PHE 218 HA 0.09 0.03 0.32 -0.75 4.62 4.30 1uwaO1 PHE 218 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 1uwaO1 PHE 218 HB3 0.12 0.05 -0.00 -0.04 3.06 3.19 1uwaO1 PHE 218 HD2 0.24 0.01 0.07 -0.04 7.28 7.55 1uwaO1 PHE 218 HE2 0.15 0.19 0.02 -0.04 7.38 7.69 1uwaO1 PHE 218 HZ 0.01 0.13 -0.25 -0.04 7.32 7.17 1uwaO1 LEU 219 H 0.05 0.38 -0.25 -0.55 8.37 8.01 1uwaO1 LEU 219 HA 0.01 0.10 0.52 -0.75 4.35 4.23 1uwaO1 LEU 219 HB2 -0.18 0.16 0.22 -0.04 1.64 1.80 1uwaO1 LEU 219 HB3 -0.37 -0.05 0.01 -0.04 1.64 1.19 1uwaO1 LEU 219 HG -0.08 0.01 0.06 -0.04 1.64 1.59 1uwaO1 LEU 219 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1uwaO1 LEU 219 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 1uwaO1 PHE 220 H -0.01 0.50 0.01 -0.55 8.34 8.29 1uwaO1 PHE 220 HA 0.02 0.03 0.49 -0.75 4.62 4.42 1uwaO1 PHE 220 HB2 0.05 0.10 0.11 -0.04 3.15 3.37 1uwaO1 PHE 220 HB3 0.04 -0.08 0.03 -0.04 3.06 3.01 1uwaO1 PHE 220 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 1uwaO1 PHE 220 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1uwaO1 PHE 220 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1uwaO1 VAL 221 H 0.13 0.76 -0.08 -0.55 8.24 8.50 1uwaO1 VAL 221 HA 0.00 -0.05 0.47 -0.75 4.13 3.80 1uwaO1 VAL 221 HB -0.04 0.14 0.08 -0.04 2.12 2.26 1uwaO1 VAL 221 HG13 -0.24 0.01 -0.17 -0.04 0.97 0.53 1uwaO1 VAL 221 HG23 -0.14 -0.02 -0.08 -0.04 0.95 0.67 1uwaO1 ALA 222 H 0.03 0.56 -0.15 -0.55 8.40 8.29 1uwaO1 ALA 222 HA -0.15 0.03 0.47 -0.75 4.34 3.93 1uwaO1 ALA 222 HB3 0.07 0.05 0.16 -0.04 1.41 1.65 1uwaO1 GLU 223 H 0.06 0.42 -0.17 -0.55 8.60 8.37 1uwaO1 GLU 223 HA 0.14 0.04 0.49 -0.75 4.29 4.21 1uwaO1 GLU 223 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 1uwaO1 GLU 223 HB3 0.12 0.08 0.13 -0.04 1.99 2.28 1uwaO1 GLU 223 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.25 1uwaO1 GLU 223 HG3 0.06 0.00 0.06 -0.04 2.34 2.42 1uwaO1 ALA 224 H 0.06 0.46 -0.14 -0.55 8.40 8.24 1uwaO1 ALA 224 HA 0.06 -0.02 0.47 -0.75 4.34 4.09 1uwaO1 ALA 224 HB3 0.10 -0.02 0.15 -0.04 1.41 1.60 1uwaO1 ILE 225 H -0.05 0.70 -0.07 -0.55 8.25 8.28 1uwaO1 ILE 225 HA 0.00 -0.01 0.32 -0.75 4.18 3.74 1uwaO1 ILE 225 HB -0.37 0.14 0.16 -0.04 1.89 1.78 1uwaO1 ILE 225 HG12 0.02 -0.06 -0.23 -0.04 1.49 1.17 1uwaO1 ILE 225 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.12 1uwaO1 ILE 225 HG23 -0.22 -0.01 -0.23 -0.04 0.93 0.44 1uwaO1 ILE 225 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 1uwaO1 TYR 226 H -0.13 0.52 -0.12 -0.55 8.29 8.01 1uwaO1 TYR 226 HA 0.04 0.06 0.42 -0.75 4.56 4.34 1uwaO1 TYR 226 HB2 0.02 0.04 0.13 -0.04 3.06 3.22 1uwaO1 TYR 226 HB3 0.02 -0.06 0.06 -0.04 2.98 2.96 1uwaO1 TYR 226 HD2 0.03 -0.05 -0.02 -0.04 7.15 7.07 1uwaO1 TYR 226 HE2 0.03 0.04 0.01 -0.04 6.85 6.90 1uwaO1 LYS 227 H 0.10 0.52 -0.17 -0.55 8.42 8.31 1uwaO1 LYS 227 HA 0.06 0.02 0.55 -0.75 4.32 4.19 1uwaO1 LYS 227 HB2 -0.07 0.07 0.15 -0.04 1.87 1.98 1uwaO1 LYS 227 HB3 -0.08 0.05 0.16 -0.04 1.79 1.88 1uwaO1 LYS 227 HG2 -0.09 0.00 -0.12 -0.04 1.46 1.21 1uwaO1 LYS 227 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.33 1uwaO1 LYS 227 HD2 -0.36 -0.02 -0.01 -0.04 1.69 1.25 1uwaO1 LYS 227 HD3 -1.37 -0.01 -0.02 -0.04 1.68 0.24 1uwaO1 LYS 227 HE2 -0.44 -0.05 -0.02 -0.04 2.99 2.43 1uwaO1 LYS 227 HE3 -0.46 0.01 -0.04 -0.04 2.99 2.46 1uwaO1 ALA 228 H 0.20 0.60 -0.02 -0.55 8.40 8.63 1uwaO1 ALA 228 HA 0.21 -0.02 0.45 -0.75 4.34 4.23 1uwaO1 ALA 228 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 1uwaO1 GLN 229 H 0.10 0.51 -0.17 -0.55 8.47 8.37 1uwaO1 GLN 229 HA 0.05 0.22 0.47 -0.75 4.36 4.35 1uwaO1 GLN 229 HB2 0.09 0.02 0.15 -0.04 2.15 2.37 1uwaO1 GLN 229 HB3 0.15 0.01 0.13 -0.04 2.02 2.27 1uwaO1 GLN 229 HG2 0.08 -0.05 -0.22 -0.04 2.40 2.17 1uwaO1 GLN 229 HG3 0.06 0.26 -0.09 -0.04 2.39 2.57 1uwaO1 GLN 229 HE21 0.15 0.03 0.01 -0.04 6.97 7.11 1uwaO1 GLN 229 HE22 0.11 -0.03 -0.06 -0.04 7.69 7.68 1uwaO1 ALA 230 H 0.10 0.52 -0.10 -0.55 8.40 8.38 1uwaO1 ALA 230 HA 0.05 0.02 0.47 -0.75 4.34 4.13 1uwaO1 ALA 230 HB3 0.06 -0.01 0.13 -0.04 1.41 1.55 1uwaO1 GLU 231 H 0.09 0.47 -0.21 -0.55 8.60 8.40 1uwaO1 GLU 231 HA 0.06 -0.02 0.42 -0.75 4.29 3.99 1uwaO1 GLU 231 HB2 0.13 -0.02 0.11 -0.04 2.09 2.28 1uwaO1 GLU 231 HB3 0.12 0.10 0.18 -0.04 1.99 2.35 1uwaO1 GLU 231 HG2 0.06 0.06 -0.12 -0.04 2.34 2.30 1uwaO1 GLU 231 HG3 0.07 -0.07 0.05 -0.04 2.34 2.35 1uwaO1 THR 232 H 0.05 0.50 -0.05 -0.55 8.28 8.24 1uwaO1 THR 232 HA 0.02 0.08 0.58 -0.75 4.39 4.33 1uwaO1 THR 232 HB 0.01 -0.06 0.06 -0.04 4.32 4.28 1uwaO1 THR 232 HG23 0.01 0.05 0.06 -0.04 1.22 1.29 1uwaO1 GLY 233 H 0.04 0.47 -0.12 -0.55 8.43 8.28 1uwaO1 GLY 233 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 1uwaO1 GLY 233 HA3 0.02 0.02 0.60 -0.51 4.01 4.14 1uwaO1 GLU 234 H 0.01 0.06 -0.30 -0.55 8.60 7.83 1uwaO1 GLU 234 HA 0.00 0.14 0.86 -0.75 4.29 4.54 1uwaO1 GLU 234 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.97 1uwaO1 GLU 234 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 1uwaO1 GLU 234 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 1uwaO1 GLU 234 HG3 0.00 0.06 -0.23 -0.04 2.34 2.12 1uwaO1 VAL 235 H -0.00 0.18 0.13 -0.55 8.24 7.99 1uwaO1 VAL 235 HA 0.03 -0.02 0.55 -0.75 4.13 3.94 1uwaO1 VAL 235 HB -0.01 0.06 0.18 -0.04 2.12 2.31 1uwaO1 VAL 235 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 1uwaO1 VAL 235 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 1uwaO1 LYS 236 H 0.04 0.10 0.24 -0.55 8.42 8.24 1uwaO1 LYS 236 HA -0.07 0.38 0.99 -0.75 4.32 4.86 1uwaO1 LYS 236 HB2 0.02 -0.04 0.06 -0.04 1.87 1.88 1uwaO1 LYS 236 HB3 0.01 -0.08 0.07 -0.04 1.79 1.76 1uwaO1 LYS 236 HG2 0.01 0.18 -0.21 -0.04 1.46 1.41 1uwaO1 LYS 236 HG3 0.02 -0.17 -0.23 -0.04 1.46 1.05 1uwaO1 LYS 236 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.60 1uwaO1 LYS 236 HD3 -0.07 0.18 -0.17 -0.04 1.68 1.57 1uwaO1 LYS 236 HE2 -0.02 -0.05 -0.19 -0.04 2.99 2.70 1uwaO1 LYS 236 HE3 -0.01 -0.09 -0.23 -0.04 2.99 2.62 1uwaO1 GLY 237 H 0.09 0.50 0.35 -0.55 8.43 8.82 1uwaO1 GLY 237 HA2 0.15 0.10 0.63 -0.51 4.01 4.38 1uwaO1 GLY 237 HA3 0.42 0.02 0.30 -0.51 4.01 4.24 1uwaO1 HIS 238 H 0.19 0.29 0.13 -0.55 8.41 8.47 1uwaO1 HIS 238 HA -0.04 0.20 0.68 -0.75 4.63 4.72 1uwaO1 HIS 238 HB2 0.01 0.01 -0.11 -0.04 3.26 3.13 1uwaO1 HIS 238 HB3 -0.00 0.00 0.01 -0.04 3.20 3.17 1uwaO1 HIS 238 HD2 -0.02 -0.04 -0.66 -0.04 6.97 6.20 1uwaO1 HIS 238 HE1 0.18 -0.12 -0.09 -0.04 7.75 7.67 1uwaO1 TYR 239 H -0.59 0.45 0.14 -0.55 8.29 7.74 1uwaO1 TYR 239 HA -0.12 0.13 0.18 -0.75 4.56 4.00 1uwaO1 TYR 239 HB2 -0.24 0.03 0.03 -0.04 3.06 2.83 1uwaO1 TYR 239 HB3 -0.15 -0.03 -0.31 -0.04 2.98 2.45 1uwaO1 TYR 239 HD2 -0.52 -0.02 -0.26 -0.04 7.15 6.31 1uwaO1 TYR 239 HE2 -1.16 -0.02 -0.24 -0.04 6.85 5.39 1uwaO1 LEU 240 H 0.02 0.56 0.41 -0.55 8.37 8.81 1uwaO1 LEU 240 HA 0.03 0.05 0.70 -0.75 4.35 4.37 1uwaO1 LEU 240 HB2 -0.35 0.09 0.22 -0.04 1.64 1.57 1uwaO1 LEU 240 HB3 -1.19 -0.01 -0.00 -0.04 1.64 0.40 1uwaO1 LEU 240 HG -0.00 0.14 -0.01 -0.04 1.64 1.72 1uwaO1 LEU 240 HD13 -0.49 0.01 0.06 -0.04 0.93 0.47 1uwaO1 LEU 240 HD23 -0.30 -0.03 -0.07 -0.04 0.89 0.45 1uwaO1 ASN 241 H 0.12 0.15 0.17 -0.55 8.53 8.42 1uwaO1 ASN 241 HA 0.09 0.00 0.45 -0.75 4.76 4.55 1uwaO1 ASN 241 HB2 0.10 0.04 0.15 -0.04 2.88 3.14 1uwaO1 ASN 241 HB3 0.11 0.08 0.24 -0.04 2.79 3.19 1uwaO1 ASN 241 HD21 -0.02 -0.10 -0.01 -0.04 7.03 6.86 1uwaO1 ASN 241 HD22 0.03 0.28 -0.04 -0.04 7.74 7.96 1uwaO1 ALA 242 H 0.09 0.62 0.41 -0.55 8.40 8.97 1uwaO1 ALA 242 HA -0.02 0.15 0.78 -0.75 4.34 4.49 1uwaO1 ALA 242 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1uwaO1 THR 243 H 0.07 0.05 -0.10 -0.55 8.28 7.76 1uwaO1 THR 243 HA 0.18 -0.01 0.44 -0.75 4.39 4.24 1uwaO1 THR 243 HB -0.00 0.12 0.05 -0.04 4.32 4.44 1uwaO1 THR 243 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.08 1uwaO1 ALA 244 H 0.02 0.20 0.22 -0.55 8.40 8.29 1uwaO1 ALA 244 HA -0.07 0.13 0.69 -0.75 4.34 4.34 1uwaO1 ALA 244 HB3 -0.14 0.01 -0.09 -0.04 1.41 1.15 1uwaO1 GLY 245 H -0.06 0.12 0.17 -0.55 8.43 8.11 1uwaO1 GLY 245 HA2 -0.03 0.15 0.51 -0.51 4.01 4.14 1uwaO1 GLY 245 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 1uwaO1 THR 246 H -0.06 0.07 -0.01 -0.55 8.28 7.74 1uwaO1 THR 246 HA -0.03 0.30 0.84 -0.75 4.39 4.75 1uwaO1 THR 246 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 1uwaO1 THR 246 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.05 1uwaO1 CYS 247 H -0.03 0.24 0.15 -0.55 8.50 8.31 1uwaO1 CYS 247 HA -0.07 0.12 0.40 -0.75 4.58 4.28 1uwaO1 CYS 247 HB2 -0.03 -0.03 0.12 -0.04 2.97 2.99 1uwaO1 CYS 247 HB3 -0.05 0.09 0.01 -0.04 2.97 2.98 1uwaO1 GLU 248 H -0.05 0.07 -0.12 -0.55 8.60 7.95 1uwaO1 GLU 248 HA -0.07 0.15 0.42 -0.75 4.29 4.04 1uwaO1 GLU 248 HB2 -0.04 -0.06 0.04 -0.04 2.09 1.99 1uwaO1 GLU 248 HB3 -0.04 0.08 -0.00 -0.04 1.99 1.99 1uwaO1 GLU 248 HG2 -0.02 0.07 0.02 -0.04 2.34 2.36 1uwaO1 GLU 248 HG3 -0.03 0.06 0.01 -0.04 2.34 2.34 1uwaO1 GLU 249 H -0.08 0.03 -0.23 -0.55 8.60 7.77 1uwaO1 GLU 249 HA -0.15 0.09 0.50 -0.75 4.29 3.98 1uwaO1 GLU 249 HB2 -0.11 -0.10 0.16 -0.04 2.09 2.00 1uwaO1 GLU 249 HB3 -0.21 0.08 -0.04 -0.04 1.99 1.78 1uwaO1 GLU 249 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.25 1uwaO1 GLU 249 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.26 1uwaO1 MET 250 H -0.14 0.40 -0.06 -0.55 8.47 8.12 1uwaO1 MET 250 HA -0.22 0.30 0.49 -0.75 4.52 4.34 1uwaO1 MET 250 HB2 -0.10 -0.09 0.10 -0.04 2.15 2.02 1uwaO1 MET 250 HB3 -0.14 0.06 0.17 -0.04 2.03 2.08 1uwaO1 MET 250 HG2 -0.20 0.01 -0.23 -0.04 2.63 2.16 1uwaO1 MET 250 HG3 -0.15 0.13 -0.06 -0.04 2.56 2.44 1uwaO1 MET 250 HE3 -0.15 0.00 -0.00 -0.04 2.10 1.92 1uwaO1 MET 251 H -0.17 0.55 -0.12 -0.55 8.47 8.18 1uwaO1 MET 251 HA -0.33 0.06 0.41 -0.75 4.52 3.91 1uwaO1 MET 251 HB2 -0.14 0.03 0.12 -0.04 2.15 2.13 1uwaO1 MET 251 HB3 -0.20 -0.00 -0.01 -0.04 2.03 1.78 1uwaO1 MET 251 HG2 -0.14 0.10 0.05 -0.04 2.63 2.60 1uwaO1 MET 251 HG3 -0.10 -0.04 -0.03 -0.04 2.56 2.34 1uwaO1 MET 251 HE3 -0.05 -0.00 -0.19 -0.04 2.10 1.82 1uwaO1 LYS 252 H -0.18 0.40 -0.19 -0.55 8.42 7.89 1uwaO1 LYS 252 HA -0.07 0.01 0.44 -0.75 4.32 3.95 1uwaO1 LYS 252 HB2 -0.15 0.08 0.26 -0.04 1.87 2.03 1uwaO1 LYS 252 HB3 -0.17 -0.01 -0.03 -0.04 1.79 1.54 1uwaO1 LYS 252 HG2 0.10 -0.02 0.03 -0.04 1.46 1.53 1uwaO1 LYS 252 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.48 1uwaO1 LYS 252 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1uwaO1 LYS 252 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1uwaO1 LYS 252 HE2 0.23 0.01 -0.01 -0.04 2.99 3.18 1uwaO1 LYS 252 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 1uwaO1 ARG 253 H -0.47 0.46 -0.21 -0.55 8.46 7.69 1uwaO1 ARG 253 HA -0.78 -0.01 0.47 -0.75 4.34 3.26 1uwaO1 ARG 253 HB2 -0.41 0.16 0.21 -0.04 1.90 1.82 1uwaO1 ARG 253 HB3 -0.29 0.01 0.02 -0.04 1.80 1.50 1uwaO1 ARG 253 HG2 -3.03 -0.12 -0.00 -0.04 1.67 -1.52 1uwaO1 ARG 253 HG3 -1.60 -0.00 0.03 -0.04 1.67 0.05 1uwaO1 ARG 253 HD2 -0.54 0.10 -0.14 -0.04 3.22 2.60 1uwaO1 ARG 253 HD3 -0.72 0.09 -0.03 -0.04 3.22 2.52 1uwaO1 ALA 254 H -0.21 0.34 -0.10 -0.55 8.40 7.88 1uwaO1 ALA 254 HA 0.03 0.03 0.38 -0.75 4.34 4.03 1uwaO1 ALA 254 HB3 -0.31 -0.00 0.06 -0.04 1.41 1.11 1uwaO1 VAL 255 H -0.15 0.54 -0.21 -0.55 8.24 7.86 1uwaO1 VAL 255 HA 0.16 0.03 0.26 -0.75 4.13 3.83 1uwaO1 VAL 255 HB 0.00 0.15 0.17 -0.04 2.12 2.40 1uwaO1 VAL 255 HG13 0.09 -0.03 0.07 -0.04 0.97 1.05 1uwaO1 VAL 255 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 1uwaO1 ALA 257 HA 0.20 -0.15 0.32 -0.75 4.34 3.95 1uwaO1 ALA 257 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 1uwaO1 LYS 258 H 0.17 0.64 -0.52 -0.55 8.42 8.15 1uwaO1 LYS 258 HA 0.09 0.11 0.48 -0.75 4.32 4.24 1uwaO1 LYS 258 HB2 0.20 0.01 0.05 -0.04 1.87 2.09 1uwaO1 LYS 258 HB3 0.19 0.08 0.17 -0.04 1.79 2.19 1uwaO1 LYS 258 HG2 0.07 -0.05 -0.22 -0.04 1.46 1.23 1uwaO1 LYS 258 HG3 0.04 0.10 0.02 -0.04 1.46 1.59 1uwaO1 LYS 258 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 1uwaO1 LYS 258 HD3 0.14 -0.02 -0.01 -0.04 1.68 1.75 1uwaO1 LYS 258 HE2 0.05 -0.08 -0.02 -0.04 2.99 2.89 1uwaO1 LYS 258 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1uwaO1 GLU 259 H 0.13 0.61 0.27 -0.55 8.60 9.06 1uwaO1 GLU 259 HA 0.07 0.07 0.41 -0.75 4.29 4.08 1uwaO1 GLU 259 HB2 0.10 0.20 0.12 -0.04 2.09 2.47 1uwaO1 GLU 259 HB3 0.08 -0.06 -0.08 -0.04 1.99 1.89 1uwaO1 GLU 259 HG2 0.06 -0.08 0.02 -0.04 2.34 2.29 1uwaO1 GLU 259 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1uwaO1 LEU 260 H 0.13 0.18 -0.33 -0.55 8.37 7.81 1uwaO1 LEU 260 HA 0.11 0.07 0.69 -0.75 4.35 4.47 1uwaO1 LEU 260 HB2 0.14 0.12 0.09 -0.04 1.64 1.95 1uwaO1 LEU 260 HB3 0.15 -0.05 0.13 -0.04 1.64 1.83 1uwaO1 LEU 260 HG 0.14 -0.04 -0.09 -0.04 1.64 1.61 1uwaO1 LEU 260 HD13 0.20 0.01 -0.07 -0.04 0.93 1.04 1uwaO1 LEU 260 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1uwaO1 GLY 261 H 0.10 0.44 -0.41 -0.55 8.43 8.01 1uwaO1 GLY 261 HA2 0.08 0.11 0.33 -0.51 4.01 4.02 1uwaO1 GLY 261 HA3 0.12 -0.04 0.40 -0.51 4.01 3.99 1uwaO1 VAL 262 H 0.10 0.15 -0.27 -0.55 8.24 7.67 1uwaO1 VAL 262 HA 0.04 0.12 0.50 -0.75 4.13 4.04 1uwaO1 VAL 262 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 1uwaO1 VAL 262 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 1uwaO1 VAL 262 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 1uwaO1 PRO 263 HA -0.06 0.23 0.51 -0.51 4.44 4.61 1uwaO1 PRO 263 HB2 0.21 -0.07 -0.04 -0.04 2.28 2.34 1uwaO1 PRO 263 HB3 0.06 0.10 0.10 -0.04 2.02 2.24 1uwaO1 PRO 263 HG2 0.20 -0.17 0.17 -0.04 2.03 2.18 1uwaO1 PRO 263 HG3 0.14 0.28 0.19 -0.04 2.03 2.60 1uwaO1 PRO 263 HD2 0.04 -0.05 0.29 -0.04 3.68 3.91 1uwaO1 PRO 263 HD3 0.04 0.22 0.29 -0.04 3.65 4.16 1uwaO1 ILE 264 H 0.07 0.17 -0.11 -0.55 8.25 7.84 1uwaO1 ILE 264 HA 0.06 0.24 1.00 -0.75 4.18 4.73 1uwaO1 ILE 264 HB 0.21 0.07 -0.42 -0.04 1.89 1.71 1uwaO1 ILE 264 HG12 -0.18 -0.09 -0.33 -0.04 1.49 0.85 1uwaO1 ILE 264 HG13 -0.10 0.12 -0.23 -0.04 1.21 0.96 1uwaO1 ILE 264 HG23 0.20 -0.01 -0.28 -0.04 0.93 0.80 1uwaO1 ILE 264 HD13 -0.65 -0.03 -0.24 -0.04 0.88 -0.08 1uwaO1 ILE 265 H 0.03 0.64 0.27 -0.55 8.25 8.63 1uwaO1 ILE 265 HA 0.02 0.10 0.91 -0.75 4.18 4.45 1uwaO1 ILE 265 HB 0.04 0.02 0.21 -0.04 1.89 2.12 1uwaO1 ILE 265 HG12 0.05 0.13 0.01 -0.04 1.49 1.65 1uwaO1 ILE 265 HG13 0.03 -0.13 -0.18 -0.04 1.21 0.89 1uwaO1 ILE 265 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1uwaO1 ILE 265 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1uwaO1 MET 266 H 0.06 0.65 0.16 -0.55 8.47 8.80 1uwaO1 MET 266 HA 0.06 0.28 0.94 -0.75 4.52 5.06 1uwaO1 MET 266 HB2 0.26 -0.04 -0.01 -0.04 2.15 2.31 1uwaO1 MET 266 HB3 0.12 -0.02 -0.22 -0.04 2.03 1.86 1uwaO1 MET 266 HG2 0.10 0.06 -0.58 -0.04 2.63 2.16 1uwaO1 MET 266 HG3 0.10 -0.16 -0.31 -0.04 2.56 2.16 1uwaO1 MET 266 HE3 0.10 -0.07 -0.19 -0.04 2.10 1.89 1uwaO1 HIS 267 H 0.13 0.58 0.32 -0.55 8.41 8.90 1uwaO1 HIS 267 HA 0.01 0.01 0.70 -0.75 4.63 4.60 1uwaO1 HIS 267 HB2 -0.01 0.12 -0.27 -0.04 3.26 3.07 1uwaO1 HIS 267 HB3 -0.00 0.06 -0.05 -0.04 3.20 3.16 1uwaO1 HIS 267 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1uwaO1 HIS 267 HE1 -0.03 0.06 -0.25 -0.04 7.75 7.49 1uwaO1 ASP 268 H -0.30 0.19 0.12 -0.55 8.40 7.85 1uwaO1 ASP 268 HA -0.03 0.25 0.96 -0.75 4.63 5.05 1uwaO1 ASP 268 HB2 -0.21 -0.03 0.24 -0.04 2.71 2.66 1uwaO1 ASP 268 HB3 -0.10 -0.06 0.11 -0.04 2.70 2.61 1uwaO1 TYR 269 H 0.17 0.43 0.16 -0.55 8.29 8.50 1uwaO1 TYR 269 HA -0.34 0.07 0.08 -0.75 4.56 3.62 1uwaO1 TYR 269 HB2 -0.19 0.02 -0.04 -0.04 3.06 2.81 1uwaO1 TYR 269 HB3 -0.09 0.10 0.01 -0.04 2.98 2.97 1uwaO1 TYR 269 HD2 -0.34 0.04 -0.07 -0.04 7.15 6.74 1uwaO1 TYR 269 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.70 1uwaO1 LEU 270 H -0.49 0.11 -0.17 -0.55 8.37 7.28 1uwaO1 LEU 270 HA -0.66 0.15 0.76 -0.75 4.35 3.84 1uwaO1 LEU 270 HB2 -0.36 0.23 0.03 -0.04 1.64 1.50 1uwaO1 LEU 270 HB3 -0.33 0.03 -0.02 -0.04 1.64 1.26 1uwaO1 LEU 270 HG -1.73 -0.09 -0.12 -0.04 1.64 -0.35 1uwaO1 LEU 270 HD13 -0.21 0.02 -0.13 -0.04 0.93 0.57 1uwaO1 LEU 270 HD23 -0.63 0.02 -0.08 -0.04 0.89 0.16 1uwaO1 THR 271 H -0.22 0.01 -0.13 -0.55 8.28 7.38 1uwaO1 THR 271 HA -0.13 0.19 0.61 -0.75 4.39 4.31 1uwaO1 THR 271 HB -0.09 0.05 -0.02 -0.04 4.32 4.22 1uwaO1 THR 271 HG23 -0.09 0.02 -0.16 -0.04 1.22 0.96 1uwaO1 GLY 272 H -0.25 0.51 0.02 -0.55 8.43 8.17 1uwaO1 GLY 272 HA2 -0.03 0.11 0.66 -0.51 4.01 4.24 1uwaO1 GLY 272 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.70 1uwaO1 GLY 273 H -0.18 0.18 -0.42 -0.55 8.43 7.46 1uwaO1 GLY 273 HA2 -0.23 0.11 0.31 -0.51 4.01 3.70 1uwaO1 GLY 273 HA3 -0.05 0.12 0.64 -0.51 4.01 4.21 1uwaO1 PHE 274 H -0.03 0.19 0.15 -0.55 8.34 8.11 1uwaO1 PHE 274 HA 0.06 0.13 0.33 -0.75 4.62 4.38 1uwaO1 PHE 274 HB2 -0.07 -0.02 0.11 -0.04 3.15 3.14 1uwaO1 PHE 274 HB3 -0.02 -0.05 -0.00 -0.04 3.06 2.94 1uwaO1 PHE 274 HD2 -0.13 0.02 -0.01 -0.04 7.28 7.11 1uwaO1 PHE 274 HE2 -0.31 0.05 -0.18 -0.04 7.38 6.89 1uwaO1 PHE 274 HZ -0.20 0.04 -0.08 -0.04 7.32 7.03 1uwaO1 THR 275 H 0.12 0.11 -0.13 -0.55 8.28 7.83 1uwaO1 THR 275 HA 0.09 0.10 0.49 -0.75 4.39 4.31 1uwaO1 THR 275 HB 0.05 0.00 0.09 -0.04 4.32 4.42 1uwaO1 THR 275 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1uwaO1 ALA 276 H 0.05 0.16 -0.21 -0.55 8.40 7.86 1uwaO1 ALA 276 HA -0.02 0.04 0.48 -0.75 4.34 4.08 1uwaO1 ALA 276 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1uwaO1 ASN 277 H 0.11 0.42 -0.25 -0.55 8.53 8.26 1uwaO1 ASN 277 HA -0.13 -0.00 0.27 -0.75 4.76 4.14 1uwaO1 ASN 277 HB2 0.26 -0.03 -0.03 -0.04 2.88 3.04 1uwaO1 ASN 277 HB3 0.17 0.02 0.06 -0.04 2.79 3.00 1uwaO1 ASN 277 HD21 -0.00 0.42 -0.10 -0.04 7.03 7.31 1uwaO1 ASN 277 HD22 0.11 -0.04 -0.31 -0.04 7.74 7.46 1uwaO1 THR 278 H 0.09 0.47 -0.07 -0.55 8.28 8.23 1uwaO1 THR 278 HA 0.06 0.35 0.54 -0.75 4.39 4.59 1uwaO1 THR 278 HB 0.07 -0.04 0.21 -0.04 4.32 4.52 1uwaO1 THR 278 HG23 0.07 0.05 0.14 -0.04 1.22 1.44 1uwaO1 SER 279 H 0.01 0.35 -0.12 -0.55 8.46 8.16 1uwaO1 SER 279 HA 0.01 0.03 0.49 -0.75 4.49 4.27 1uwaO1 SER 279 HB2 -0.03 0.09 0.18 -0.04 3.95 4.14 1uwaO1 SER 279 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.79 1uwaO1 LEU 280 H -0.08 0.54 -0.18 -0.55 8.37 8.10 1uwaO1 LEU 280 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 1uwaO1 LEU 280 HB2 -0.27 -0.02 0.04 -0.04 1.64 1.34 1uwaO1 LEU 280 HB3 -0.19 0.14 0.05 -0.04 1.64 1.60 1uwaO1 LEU 280 HG -0.05 0.03 -0.22 -0.04 1.64 1.36 1uwaO1 LEU 280 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1uwaO1 LEU 280 HD23 -0.24 -0.02 -0.17 -0.04 0.89 0.42 1uwaO1 ALA 281 H -0.01 0.66 -0.08 -0.55 8.40 8.43 1uwaO1 ALA 281 HA 0.00 -0.06 0.39 -0.75 4.34 3.93 1uwaO1 ALA 281 HB3 -0.00 0.07 0.13 -0.04 1.41 1.57 1uwaO1 ILE 282 H 0.02 0.59 -0.06 -0.55 8.25 8.25 1uwaO1 ILE 282 HA -0.01 0.07 0.56 -0.75 4.18 4.04 1uwaO1 ILE 282 HB 0.03 0.08 0.20 -0.04 1.89 2.16 1uwaO1 ILE 282 HG12 0.00 -0.02 0.09 -0.04 1.49 1.51 1uwaO1 ILE 282 HG13 0.01 0.14 0.14 -0.04 1.21 1.46 1uwaO1 ILE 282 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.82 1uwaO1 ILE 282 HD13 0.01 -0.04 0.01 -0.04 0.88 0.81 1uwaO1 TYR 283 H 0.13 0.45 -0.18 -0.55 8.29 8.14 1uwaO1 TYR 283 HA -0.02 -0.00 0.42 -0.75 4.56 4.20 1uwaO1 TYR 283 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.04 1uwaO1 TYR 283 HB3 -0.03 0.12 0.15 -0.04 2.98 3.18 1uwaO1 TYR 283 HD2 -0.01 0.01 -0.18 -0.04 7.15 6.93 1uwaO1 TYR 283 HE2 0.01 0.03 -0.14 -0.04 6.85 6.71 1uwaO1 CYS 284 H 0.11 0.58 -0.14 -0.55 8.50 8.51 1uwaO1 CYS 284 HA 0.07 -0.05 0.36 -0.75 4.58 4.21 1uwaO1 CYS 284 HB2 0.04 0.09 0.14 -0.04 2.97 3.20 1uwaO1 CYS 284 HB3 0.11 0.29 -0.01 -0.04 2.97 3.31 1uwaO1 ARG 285 H -0.05 0.52 -0.12 -0.55 8.46 8.26 1uwaO1 ARG 285 HA -0.24 0.08 0.52 -0.75 4.34 3.94 1uwaO1 ARG 285 HB2 -0.13 0.02 0.13 -0.04 1.90 1.88 1uwaO1 ARG 285 HB3 -0.07 0.06 0.22 -0.04 1.80 1.97 1uwaO1 ARG 285 HG2 -0.06 -0.04 -0.01 -0.04 1.67 1.51 1uwaO1 ARG 285 HG3 -0.07 -0.04 -0.27 -0.04 1.67 1.25 1uwaO1 ARG 285 HD2 -0.07 -0.10 0.00 -0.04 3.22 3.02 1uwaO1 ARG 285 HD3 -0.15 0.00 0.11 -0.04 3.22 3.14 1uwaO1 ASP 286 H -0.11 0.52 -0.12 -0.55 8.40 8.14 1uwaO1 ASP 286 HA -0.08 0.03 0.43 -0.75 4.63 4.25 1uwaO1 ASP 286 HB2 -0.19 0.06 0.14 -0.04 2.71 2.69 1uwaO1 ASP 286 HB3 -0.13 -0.09 0.08 -0.04 2.70 2.52 1uwaO1 ASN 287 H -0.20 0.29 -0.37 -0.55 8.53 7.72 1uwaO1 ASN 287 HA -0.13 0.17 0.95 -0.75 4.76 4.99 1uwaO1 ASN 287 HB2 -0.45 0.05 -0.01 -0.04 2.88 2.43 1uwaO1 ASN 287 HB3 -0.17 -0.04 0.10 -0.04 2.79 2.64 1uwaO1 ASN 287 HD21 -0.76 -0.12 -0.08 -0.04 7.03 6.02 1uwaO1 ASN 287 HD22 -1.35 0.45 0.03 -0.04 7.74 6.83 1uwaO1 GLY 288 H -0.02 0.34 -0.09 -0.55 8.43 8.12 1uwaO1 GLY 288 HA2 0.16 0.04 0.28 -0.51 4.01 3.98 1uwaO1 GLY 288 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 1uwaO1 LEU 289 H 0.06 0.25 0.01 -0.55 8.37 8.15 1uwaO1 LEU 289 HA -0.13 0.28 0.84 -0.75 4.35 4.59 1uwaO1 LEU 289 HB2 0.10 -0.11 0.02 -0.04 1.64 1.60 1uwaO1 LEU 289 HB3 0.07 0.01 -0.13 -0.04 1.64 1.55 1uwaO1 LEU 289 HG 0.06 0.08 -0.22 -0.04 1.64 1.52 1uwaO1 LEU 289 HD13 0.21 -0.03 -0.12 -0.04 0.93 0.95 1uwaO1 LEU 289 HD23 0.04 0.00 -0.28 -0.04 0.89 0.61 1uwaO1 PHE 290 H -0.17 0.71 0.33 -0.55 8.34 8.66 1uwaO1 PHE 290 HA 0.03 0.03 0.64 -0.75 4.62 4.57 1uwaO1 PHE 290 HB2 -0.13 0.05 0.08 -0.04 3.15 3.12 1uwaO1 PHE 290 HB3 -0.25 -0.14 -0.05 -0.04 3.06 2.58 1uwaO1 PHE 290 HD2 -0.09 -0.05 -0.09 -0.04 7.28 7.01 1uwaO1 PHE 290 HE2 -0.14 0.01 -0.13 -0.04 7.38 7.07 1uwaO1 PHE 290 HZ -0.08 0.04 0.02 -0.04 7.32 7.26 1uwaO1 LEU 291 H 0.06 0.08 0.13 -0.55 8.37 8.09 1uwaO1 LEU 291 HA -0.02 0.31 0.92 -0.75 4.35 4.81 1uwaO1 LEU 291 HB2 0.03 0.15 -0.16 -0.04 1.64 1.62 1uwaO1 LEU 291 HB3 -0.01 -0.15 0.12 -0.04 1.64 1.56 1uwaO1 LEU 291 HG -0.04 -0.09 -0.33 -0.04 1.64 1.13 1uwaO1 LEU 291 HD13 0.02 0.01 -0.24 -0.04 0.93 0.69 1uwaO1 LEU 291 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.64 1uwaO1 HIS 292 H -0.12 0.87 0.31 -0.55 8.41 8.93 1uwaO1 HIS 292 HA -0.38 0.02 0.77 -0.75 4.63 4.29 1uwaO1 HIS 292 HB2 -1.13 0.03 -0.10 -0.04 3.26 2.03 1uwaO1 HIS 292 HB3 -0.54 0.06 0.01 -0.04 3.20 2.69 1uwaO1 HIS 292 HD2 0.07 -0.11 -0.43 -0.04 6.97 6.45 1uwaO1 HIS 292 HE1 -0.01 -0.04 -0.24 -0.04 7.75 7.41 1uwaO1 ILE 293 H -0.45 0.49 0.13 -0.55 8.25 7.87 1uwaO1 ILE 293 HA -0.07 0.21 1.11 -0.75 4.18 4.67 1uwaO1 ILE 293 HB -0.26 0.13 0.29 -0.04 1.89 2.01 1uwaO1 ILE 293 HG12 -0.17 -0.01 -0.06 -0.04 1.49 1.21 1uwaO1 ILE 293 HG13 -0.23 0.10 0.03 -0.04 1.21 1.07 1uwaO1 ILE 293 HG23 -0.30 -0.04 -0.08 -0.04 0.93 0.47 1uwaO1 ILE 293 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1uwaO1 HIS 294 H 0.08 0.51 0.29 -0.55 8.41 8.75 1uwaO1 HIS 294 HA -0.30 0.10 0.86 -0.75 4.63 4.53 1uwaO1 HIS 294 HB2 0.03 0.14 -0.02 -0.04 3.26 3.37 1uwaO1 HIS 294 HB3 -0.06 -0.04 0.09 -0.04 3.20 3.15 1uwaO1 HIS 294 HD2 -0.18 0.12 -0.03 -0.04 6.97 6.83 1uwaO1 HIS 294 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 1uwaO1 ARG 295 H -0.64 0.16 0.11 -0.55 8.46 7.54 1uwaO1 ARG 295 HA 0.14 0.20 0.65 -0.75 4.34 4.58 1uwaO1 ARG 295 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1uwaO1 ARG 295 HB3 0.16 0.15 -0.01 -0.04 1.80 2.07 1uwaO1 ARG 295 HG2 -0.37 -0.06 0.08 -0.04 1.67 1.28 1uwaO1 ARG 295 HG3 -0.39 -0.12 -0.06 -0.04 1.67 1.06 1uwaO1 ARG 295 HD2 -1.37 -0.04 -0.04 -0.04 3.22 1.73 1uwaO1 ARG 295 HD3 -0.49 0.43 -0.04 -0.04 3.22 3.08 1uwaO1 ALA 296 H 0.36 0.08 -0.45 -0.55 8.40 7.85 1uwaO1 ALA 296 HA 0.14 -0.03 0.38 -0.75 4.34 4.07 1uwaO1 ALA 296 HB3 0.06 0.01 0.02 -0.04 1.41 1.47 1uwaO1 MET 297 H -0.00 0.07 0.17 -0.55 8.47 8.17 1uwaO1 MET 297 HA -0.06 -0.00 0.34 -0.75 4.52 4.03 1uwaO1 MET 297 HB2 -0.07 -0.06 -0.34 -0.04 2.15 1.63 1uwaO1 MET 297 HB3 -0.11 0.15 0.17 -0.04 2.03 2.20 1uwaO1 MET 297 HG2 -0.07 -0.05 0.10 -0.04 2.63 2.57 1uwaO1 MET 297 HG3 -0.06 -0.02 0.02 -0.04 2.56 2.46 1uwaO1 MET 297 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 1uwaO1 HIS 298 H 0.12 0.59 -0.08 -0.55 8.41 8.49 1uwaO1 HIS 298 HA -0.04 0.12 0.27 -0.75 4.63 4.22 1uwaO1 HIS 298 HB2 0.14 0.03 0.07 -0.04 3.26 3.45 1uwaO1 HIS 298 HB3 0.01 0.16 0.14 -0.04 3.20 3.47 1uwaO1 HIS 298 HD2 -0.14 0.04 -0.03 -0.04 6.97 6.80 1uwaO1 HIS 298 HE1 -0.27 0.08 -0.07 -0.04 7.75 7.45 1uwaO1 ALA 299 H -0.79 0.06 -0.15 -0.55 8.40 6.97 1uwaO1 ALA 299 HA -0.33 0.03 0.28 -0.75 4.34 3.56 1uwaO1 ALA 299 HB3 -0.40 0.02 0.05 -0.04 1.41 1.03 1uwaO1 VAL 300 H -0.15 0.17 -0.37 -0.55 8.24 7.35 1uwaO1 VAL 300 HA -0.06 0.04 0.57 -0.75 4.13 3.92 1uwaO1 VAL 300 HB -0.06 0.27 0.12 -0.04 2.12 2.41 1uwaO1 VAL 300 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.84 1uwaO1 VAL 300 HG23 -0.06 -0.05 0.04 -0.04 0.95 0.84 1uwaO1 ILE 301 H -0.06 0.44 -0.15 -0.55 8.25 7.93 1uwaO1 ILE 301 HA -0.00 0.14 0.67 -0.75 4.18 4.23 1uwaO1 ILE 301 HB 0.01 0.15 0.21 -0.04 1.89 2.22 1uwaO1 ILE 301 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 1uwaO1 ILE 301 HG13 -0.03 -0.08 -0.13 -0.04 1.21 0.93 1uwaO1 ILE 301 HG23 0.01 0.03 -0.05 -0.04 0.93 0.87 1uwaO1 ILE 301 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1uwaO1 ASP 302 H -0.05 0.16 0.15 -0.55 8.40 8.12 1uwaO1 ASP 302 HA 0.01 0.30 0.64 -0.75 4.63 4.83 1uwaO1 ASP 302 HB2 -0.02 -0.21 0.16 -0.04 2.71 2.60 1uwaO1 ASP 302 HB3 0.09 0.08 -0.04 -0.04 2.70 2.79 1uwaO1 ARG 303 H -0.03 0.25 -0.11 -0.55 8.46 8.01 1uwaO1 ARG 303 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 1uwaO1 ARG 303 HB2 -0.08 0.00 0.16 -0.04 1.90 1.94 1uwaO1 ARG 303 HB3 -0.03 0.08 0.11 -0.04 1.80 1.92 1uwaO1 ARG 303 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 1uwaO1 ARG 303 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 1uwaO1 ARG 303 HD2 -0.04 -0.01 0.05 -0.04 3.22 3.19 1uwaO1 ARG 303 HD3 -0.07 -0.02 0.03 -0.04 3.22 3.12 1uwaO1 GLN 304 H 0.03 0.18 -0.05 -0.55 8.47 8.08 1uwaO1 GLN 304 HA 0.04 0.04 0.48 -0.75 4.36 4.17 1uwaO1 GLN 304 HB2 0.09 0.22 0.10 -0.04 2.15 2.52 1uwaO1 GLN 304 HB3 0.07 -0.11 0.02 -0.04 2.02 1.96 1uwaO1 GLN 304 HG2 0.03 0.00 0.03 -0.04 2.40 2.41 1uwaO1 GLN 304 HG3 0.04 0.05 0.02 -0.04 2.39 2.45 1uwaO1 GLN 304 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1uwaO1 GLN 304 HE22 0.04 -0.04 0.03 -0.04 7.69 7.69 1uwaO1 ARG 305 H 0.06 0.14 0.14 -0.55 8.46 8.25 1uwaO1 ARG 305 HA 0.10 0.10 0.30 -0.75 4.34 4.09 1uwaO1 ARG 305 HB2 0.07 0.08 0.21 -0.04 1.90 2.22 1uwaO1 ARG 305 HB3 0.06 -0.04 0.04 -0.04 1.80 1.82 1uwaO1 ARG 305 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.60 1uwaO1 ARG 305 HG3 0.09 0.07 0.10 -0.04 1.67 1.89 1uwaO1 ARG 305 HD2 0.06 -0.06 0.12 -0.04 3.22 3.30 1uwaO1 ARG 305 HD3 0.05 -0.07 0.02 -0.04 3.22 3.18 1uwaO1 ASN 306 H 0.08 -0.01 -0.24 -0.55 8.53 7.82 1uwaO1 ASN 306 HA 0.08 0.16 0.38 -0.75 4.76 4.62 1uwaO1 ASN 306 HB2 0.08 0.03 -0.02 -0.04 2.88 2.92 1uwaO1 ASN 306 HB3 0.06 -0.04 -0.04 -0.04 2.79 2.73 1uwaO1 ASN 306 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 1uwaO1 ASN 306 HD22 0.05 0.01 -0.08 -0.04 7.74 7.68 1uwaO1 HIS 307 H 0.15 0.23 -0.35 -0.55 8.41 7.89 1uwaO1 HIS 307 HA 0.15 0.26 0.59 -0.75 4.63 4.87 1uwaO1 HIS 307 HB2 0.08 -0.01 -0.29 -0.04 3.26 2.99 1uwaO1 HIS 307 HB3 0.07 -0.08 -0.01 -0.04 3.20 3.14 1uwaO1 HIS 307 HD2 0.08 -0.04 -0.15 -0.04 6.97 6.82 1uwaO1 HIS 307 HE1 0.24 0.19 0.11 -0.04 7.75 8.24 1uwaO1 GLY 308 H -0.12 0.57 0.49 -0.55 8.43 8.82 1uwaO1 GLY 308 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.74 1uwaO1 GLY 308 HA3 0.03 0.41 1.04 -0.51 4.01 4.98 1uwaO1 ILE 309 H -0.00 0.51 0.12 -0.55 8.25 8.33 1uwaO1 ILE 309 HA 0.03 0.15 0.86 -0.75 4.18 4.47 1uwaO1 ILE 309 HB 0.01 -0.07 0.05 -0.04 1.89 1.84 1uwaO1 ILE 309 HG12 -0.11 0.01 0.01 -0.04 1.49 1.36 1uwaO1 ILE 309 HG13 -0.23 -0.04 -0.45 -0.04 1.21 0.45 1uwaO1 ILE 309 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.79 1uwaO1 ILE 309 HD13 -0.13 -0.00 -0.07 -0.04 0.88 0.64 1uwaO1 HIS 310 H 0.12 0.58 0.16 -0.55 8.41 8.72 1uwaO1 HIS 310 HA 0.08 0.14 0.48 -0.75 4.63 4.58 1uwaO1 HIS 310 HB2 0.03 0.09 0.16 -0.04 3.26 3.50 1uwaO1 HIS 310 HB3 0.02 0.03 0.15 -0.04 3.20 3.37 1uwaO1 HIS 310 HD2 0.11 0.10 -0.02 -0.04 6.97 7.11 1uwaO1 HIS 310 HE1 0.47 0.06 0.02 -0.04 7.75 8.25 1uwaO1 PHE 311 H -0.58 0.22 0.19 -0.55 8.34 7.61 1uwaO1 PHE 311 HA -0.09 0.08 0.36 -0.75 4.62 4.22 1uwaO1 PHE 311 HB2 -0.19 0.01 0.09 -0.04 3.15 3.01 1uwaO1 PHE 311 HB3 -0.47 0.04 0.06 -0.04 3.06 2.66 1uwaO1 PHE 311 HD2 -1.05 0.00 -0.09 -0.04 7.28 6.09 1uwaO1 PHE 311 HE2 -0.35 0.02 -0.07 -0.04 7.38 6.94 1uwaO1 PHE 311 HZ -0.20 0.15 -0.04 -0.04 7.32 7.19 1uwaO1 ARG 312 H 0.61 0.14 -0.21 -0.55 8.46 8.45 1uwaO1 ARG 312 HA -0.13 0.10 0.38 -0.75 4.34 3.93 1uwaO1 ARG 312 HB2 0.22 0.05 0.07 -0.04 1.90 2.21 1uwaO1 ARG 312 HB3 0.42 0.01 0.10 -0.04 1.80 2.29 1uwaO1 ARG 312 HG2 0.20 -0.06 0.06 -0.04 1.67 1.83 1uwaO1 ARG 312 HG3 0.10 -0.03 -0.12 -0.04 1.67 1.57 1uwaO1 ARG 312 HD2 0.03 0.11 0.16 -0.04 3.22 3.49 1uwaO1 ARG 312 HD3 0.12 -0.07 -0.00 -0.04 3.22 3.23 1uwaO1 VAL 313 H 0.05 0.32 -0.37 -0.55 8.24 7.69 1uwaO1 VAL 313 HA 0.02 0.08 0.44 -0.75 4.13 3.92 1uwaO1 VAL 313 HB 0.00 0.18 -0.04 -0.04 2.12 2.22 1uwaO1 VAL 313 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 1uwaO1 VAL 313 HG23 -0.03 0.00 -0.30 -0.04 0.95 0.58 1uwaO1 LEU 314 H -0.10 0.29 -0.19 -0.55 8.37 7.82 1uwaO1 LEU 314 HA 0.26 0.02 0.36 -0.75 4.35 4.24 1uwaO1 LEU 314 HB2 -0.28 0.10 0.07 -0.04 1.64 1.50 1uwaO1 LEU 314 HB3 0.13 -0.07 0.00 -0.04 1.64 1.66 1uwaO1 LEU 314 HG 0.08 0.17 -0.11 -0.04 1.64 1.74 1uwaO1 LEU 314 HD13 0.19 -0.03 -0.03 -0.04 0.93 1.01 1uwaO1 LEU 314 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.03 1uwaO1 ALA 315 H -0.53 0.47 -0.35 -0.55 8.40 7.44 1uwaO1 ALA 315 HA -0.33 0.02 0.48 -0.75 4.34 3.76 1uwaO1 ALA 315 HB3 -0.53 0.03 0.01 -0.04 1.41 0.88 1uwaO1 LYS 316 H -0.01 0.50 -0.06 -0.55 8.42 8.29 1uwaO1 LYS 316 HA 0.25 0.15 0.44 -0.75 4.32 4.41 1uwaO1 LYS 316 HB2 0.11 0.02 0.16 -0.04 1.87 2.12 1uwaO1 LYS 316 HB3 0.24 -0.02 -0.02 -0.04 1.79 1.95 1uwaO1 LYS 316 HG2 0.57 0.08 0.03 -0.04 1.46 2.09 1uwaO1 LYS 316 HG3 0.17 0.17 0.10 -0.04 1.46 1.87 1uwaO1 LYS 316 HD2 0.04 -0.10 0.05 -0.04 1.69 1.64 1uwaO1 LYS 316 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.60 1uwaO1 LYS 316 HE2 0.15 0.05 0.01 -0.04 2.99 3.16 1uwaO1 LYS 316 HE3 0.12 -0.09 0.00 -0.04 2.99 2.98 1uwaO1 ALA 317 H 0.09 0.52 -0.26 -0.55 8.40 8.20 1uwaO1 ALA 317 HA -0.05 0.02 0.33 -0.75 4.34 3.89 1uwaO1 ALA 317 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1uwaO1 LEU 318 H 0.01 0.36 -0.40 -0.55 8.37 7.79 1uwaO1 LEU 318 HA -0.04 -0.05 0.35 -0.75 4.35 3.86 1uwaO1 LEU 318 HB2 -0.51 0.02 0.07 -0.04 1.64 1.18 1uwaO1 LEU 318 HB3 -0.28 0.18 0.03 -0.04 1.64 1.53 1uwaO1 LEU 318 HG -1.03 -0.12 -0.07 -0.04 1.64 0.37 1uwaO1 LEU 318 HD13 -0.27 0.01 -0.32 -0.04 0.93 0.31 1uwaO1 LEU 318 HD23 -0.48 -0.03 -0.08 -0.04 0.89 0.26 1uwaO1 ARG 319 H -0.14 0.45 -0.27 -0.55 8.46 7.95 1uwaO1 ARG 319 HA -0.23 0.02 0.30 -0.75 4.34 3.67 1uwaO1 ARG 319 HB2 -0.38 -0.01 0.10 -0.04 1.90 1.57 1uwaO1 ARG 319 HB3 -0.46 0.05 0.12 -0.04 1.80 1.48 1uwaO1 ARG 319 HG2 -0.72 -0.02 -0.14 -0.04 1.67 0.75 1uwaO1 ARG 319 HG3 -0.44 -0.01 0.04 -0.04 1.67 1.22 1uwaO1 ARG 319 HD2 -0.72 -0.01 0.13 -0.04 3.22 2.58 1uwaO1 ARG 319 HD3 -2.20 -0.05 0.01 -0.04 3.22 0.94 1uwaO1 MET 320 H -0.11 0.42 -0.20 -0.55 8.47 8.03 1uwaO1 MET 320 HA -0.20 0.11 0.48 -0.75 4.52 4.16 1uwaO1 MET 320 HB2 -0.39 0.01 0.10 -0.04 2.15 1.84 1uwaO1 MET 320 HB3 -1.40 -0.10 -0.05 -0.04 2.03 0.44 1uwaO1 MET 320 HG2 -0.40 0.01 -0.02 -0.04 2.63 2.18 1uwaO1 MET 320 HG3 0.13 0.10 -0.00 -0.04 2.56 2.75 1uwaO1 MET 320 HE3 -0.59 -0.02 -0.13 -0.04 2.10 1.32 1uwaO1 SER 321 H -0.08 0.52 -0.11 -0.55 8.46 8.24 1uwaO1 SER 321 HA 0.11 -0.05 0.42 -0.75 4.49 4.20 1uwaO1 SER 321 HB2 0.17 -0.14 0.10 -0.04 3.95 4.03 1uwaO1 SER 321 HB3 0.12 0.06 0.08 -0.04 3.93 4.16 1uwaO1 GLY 322 H -0.06 0.67 -0.23 -0.55 8.43 8.26 1uwaO1 GLY 322 HA2 -0.06 -0.02 0.13 -0.51 4.01 3.55 1uwaO1 GLY 322 HA3 -0.02 0.19 0.67 -0.51 4.01 4.34 1uwaO1 GLY 323 H -0.10 0.32 -0.01 -0.55 8.43 8.09 1uwaO1 GLY 323 HA2 -0.09 0.00 0.31 -0.51 4.01 3.72 1uwaO1 GLY 323 HA3 -0.15 0.02 0.33 -0.51 4.01 3.70 1uwaO1 ASP 324 H -0.10 0.41 0.31 -0.55 8.40 8.48 1uwaO1 ASP 324 HA -0.04 0.11 0.85 -0.75 4.63 4.80 1uwaO1 ASP 324 HB2 -0.22 0.00 0.13 -0.04 2.71 2.58 1uwaO1 ASP 324 HB3 -0.15 0.03 0.06 -0.04 2.70 2.59 1uwaO1 HIS 325 H -0.17 0.32 0.25 -0.55 8.41 8.28 1uwaO1 HIS 325 HA -0.17 0.35 0.91 -0.75 4.63 4.97 1uwaO1 HIS 325 HB2 -0.39 -0.24 0.04 -0.04 3.26 2.62 1uwaO1 HIS 325 HB3 -0.22 0.03 -0.07 -0.04 3.20 2.89 1uwaO1 HIS 325 HD2 -0.21 0.20 -0.56 -0.04 6.97 6.36 1uwaO1 HIS 325 HE1 -0.66 0.02 -0.21 -0.04 7.75 6.85 1uwaO1 LEU 326 H -0.10 0.67 0.09 -0.55 8.37 8.49 1uwaO1 LEU 326 HA -0.16 0.15 0.60 -0.75 4.35 4.19 1uwaO1 LEU 326 HB2 -0.17 0.08 -0.13 -0.04 1.64 1.38 1uwaO1 LEU 326 HB3 -0.07 0.05 -0.14 -0.04 1.64 1.44 1uwaO1 LEU 326 HG 0.11 0.20 -0.29 -0.04 1.64 1.62 1uwaO1 LEU 326 HD13 -0.11 -0.05 -0.05 -0.04 0.93 0.68 1uwaO1 LEU 326 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 1uwaO1 HIS 327 H 0.08 0.21 0.19 -0.55 8.41 8.34 1uwaO1 HIS 327 HA -0.12 0.14 0.63 -0.75 4.63 4.53 1uwaO1 HIS 327 HB2 -0.26 -0.14 0.19 -0.04 3.26 3.01 1uwaO1 HIS 327 HB3 -0.23 -0.05 0.07 -0.04 3.20 2.95 1uwaO1 HIS 327 HD2 -0.22 0.33 0.05 -0.04 6.97 7.08 1uwaO1 HIS 327 HE1 0.11 -0.06 -0.13 -0.04 7.75 7.63 1uwaO1 SER 328 H -0.08 0.57 0.37 -0.55 8.46 8.78 1uwaO1 SER 328 HA 0.13 0.19 0.82 -0.75 4.49 4.87 1uwaO1 SER 328 HB2 0.42 0.01 0.04 -0.04 3.95 4.38 1uwaO1 SER 328 HB3 0.18 0.05 -0.03 -0.04 3.93 4.08 1uwaO1 GLY 329 H -0.07 -0.02 0.12 -0.55 8.43 7.92 1uwaO1 GLY 329 HA2 -0.04 -0.01 0.37 -0.51 4.01 3.82 1uwaO1 GLY 329 HA3 0.06 0.21 0.77 -0.51 4.01 4.54 1uwaO1 THR 330 H -0.00 0.14 0.08 -0.55 8.28 7.95 1uwaO1 THR 330 HA 0.10 0.28 0.82 -0.75 4.39 4.84 1uwaO1 THR 330 HB -0.10 0.03 -0.02 -0.04 4.32 4.19 1uwaO1 THR 330 HG23 -0.17 0.03 -0.33 -0.04 1.22 0.71 1uwaO1 VAL 331 H 0.04 0.05 -0.02 -0.55 8.24 7.76 1uwaO1 VAL 331 HA 0.02 0.34 0.46 -0.75 4.13 4.19 1uwaO1 VAL 331 HB -0.00 0.18 0.32 -0.04 2.12 2.58 1uwaO1 VAL 331 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 1uwaO1 VAL 331 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.60 1uwaO1 VAL 332 H -0.03 0.44 -0.56 -0.55 8.24 7.54 1uwaO1 VAL 332 HA 0.03 0.23 0.57 -0.75 4.13 4.20 1uwaO1 VAL 332 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1uwaO1 VAL 332 HG13 0.06 0.00 -0.02 -0.04 0.97 0.98 1uwaO1 VAL 332 HG23 -0.17 0.04 -0.04 -0.04 0.95 0.74 1uwaO1 GLY 333 H -0.13 -0.13 -0.33 -0.55 8.43 7.30 1uwaO1 GLY 333 HA2 -0.26 0.24 0.42 -0.51 4.01 3.90 1uwaO1 GLY 333 HA3 -0.28 0.09 0.26 -0.51 4.01 3.57 1uwaO1 LYS 334 H -0.53 0.27 0.05 -0.55 8.42 7.65 1uwaO1 LYS 334 HA -0.84 0.16 0.21 -0.75 4.32 3.10 1uwaO1 LYS 334 HB2 -0.47 0.03 0.05 -0.04 1.87 1.43 1uwaO1 LYS 334 HB3 -1.12 -0.01 0.03 -0.04 1.79 0.66 1uwaO1 LYS 334 HG2 -0.29 -0.05 -0.29 -0.04 1.46 0.79 1uwaO1 LYS 334 HG3 -0.21 0.03 -0.28 -0.04 1.46 0.96 1uwaO1 LYS 334 HD2 -0.13 0.08 -0.04 -0.04 1.69 1.55 1uwaO1 LYS 334 HD3 -0.20 -0.10 -0.05 -0.04 1.68 1.29 1uwaO1 LYS 334 HE2 -0.10 -0.09 -0.04 -0.04 2.99 2.72 1uwaO1 LYS 334 HE3 -0.08 0.07 -0.06 -0.04 2.99 2.88 1uwaO1 LEU 335 H -0.19 0.05 -0.29 -0.55 8.37 7.38 1uwaO1 LEU 335 HA -0.10 0.18 0.85 -0.75 4.35 4.52 1uwaO1 LEU 335 HB2 -0.08 -0.03 0.03 -0.04 1.64 1.53 1uwaO1 LEU 335 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 1uwaO1 LEU 335 HG -0.12 0.01 -0.34 -0.04 1.64 1.15 1uwaO1 LEU 335 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 1uwaO1 LEU 335 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 1uwaO1 GLU 336 H -0.04 0.07 0.11 -0.55 8.60 8.19 1uwaO1 GLU 336 HA 0.02 0.16 0.28 -0.75 4.29 4.00 1uwaO1 GLU 336 HB2 -0.02 0.05 0.09 -0.04 2.09 2.18 1uwaO1 GLU 336 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1uwaO1 GLU 336 HG2 0.04 -0.00 -0.07 -0.04 2.34 2.27 1uwaO1 GLU 336 HG3 0.04 0.06 0.03 -0.04 2.34 2.44 1uwaO1 GLY 337 H 0.04 0.23 0.03 -0.55 8.43 8.19 1uwaO1 GLY 337 HA2 0.10 0.03 0.28 -0.51 4.01 3.90 1uwaO1 GLY 337 HA3 0.08 0.04 0.56 -0.51 4.01 4.18 1uwaO1 GLU 338 H 0.09 0.17 0.13 -0.55 8.60 8.44 1uwaO1 GLU 338 HA 0.03 0.12 0.55 -0.75 4.29 4.24 1uwaO1 GLU 338 HB2 0.07 0.07 0.12 -0.04 2.09 2.30 1uwaO1 GLU 338 HB3 0.07 -0.01 0.13 -0.04 1.99 2.13 1uwaO1 GLU 338 HG2 0.03 0.02 0.15 -0.04 2.34 2.50 1uwaO1 GLU 338 HG3 0.04 0.07 0.07 -0.04 2.34 2.47 1uwaO1 ARG 339 H -0.00 0.17 0.22 -0.55 8.46 8.29 1uwaO1 ARG 339 HA -0.08 0.14 0.33 -0.75 4.34 3.96 1uwaO1 ARG 339 HB2 -0.03 0.06 0.18 -0.04 1.90 2.06 1uwaO1 ARG 339 HB3 -0.03 -0.06 0.19 -0.04 1.80 1.86 1uwaO1 ARG 339 HG2 -0.09 0.01 -0.19 -0.04 1.67 1.36 1uwaO1 ARG 339 HG3 -0.09 0.05 0.03 -0.04 1.67 1.62 1uwaO1 ARG 339 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 1uwaO1 ARG 339 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 1uwaO1 GLU 340 H -0.03 0.08 -0.01 -0.55 8.60 8.09 1uwaO1 GLU 340 HA -0.07 0.11 0.36 -0.75 4.29 3.95 1uwaO1 GLU 340 HB2 -0.01 -0.09 0.13 -0.04 2.09 2.08 1uwaO1 GLU 340 HB3 -0.03 0.23 0.13 -0.04 1.99 2.28 1uwaO1 GLU 340 HG2 -0.02 -0.09 0.09 -0.04 2.34 2.28 1uwaO1 GLU 340 HG3 -0.02 0.08 0.07 -0.04 2.34 2.43 1uwaO1 VAL 341 H 0.00 -0.01 -0.19 -0.55 8.24 7.50 1uwaO1 VAL 341 HA 0.03 0.18 0.40 -0.75 4.13 3.98 1uwaO1 VAL 341 HB 0.11 0.02 0.07 -0.04 2.12 2.28 1uwaO1 VAL 341 HG13 0.47 0.01 -0.11 -0.04 0.97 1.30 1uwaO1 VAL 341 HG23 0.12 0.02 -0.03 -0.04 0.95 1.01 1uwaO1 THR 342 H -0.16 0.43 -0.32 -0.55 8.28 7.68 1uwaO1 THR 342 HA -1.55 0.00 0.34 -0.75 4.39 2.43 1uwaO1 THR 342 HB -0.24 0.13 0.06 -0.04 4.32 4.23 1uwaO1 THR 342 HG23 -0.18 0.02 -0.17 -0.04 1.22 0.85 1uwaO1 LEU 343 H -0.23 0.52 0.03 -0.55 8.37 8.14 1uwaO1 LEU 343 HA -0.22 0.08 0.45 -0.75 4.35 3.91 1uwaO1 LEU 343 HB2 -0.12 0.02 0.17 -0.04 1.64 1.67 1uwaO1 LEU 343 HB3 -0.11 -0.01 0.04 -0.04 1.64 1.53 1uwaO1 LEU 343 HG -0.20 0.06 0.07 -0.04 1.64 1.53 1uwaO1 LEU 343 HD13 -0.10 -0.04 -0.02 -0.04 0.93 0.74 1uwaO1 LEU 343 HD23 -0.23 -0.00 0.05 -0.04 0.89 0.67 1uwaO1 GLY 344 H -0.14 0.43 -0.24 -0.55 8.43 7.94 1uwaO1 GLY 344 HA2 -0.00 -0.02 0.49 -0.51 4.01 3.96 1uwaO1 GLY 344 HA3 -0.00 0.27 0.38 -0.51 4.01 4.15 1uwaO1 PHE 345 H -0.21 0.44 0.01 -0.55 8.34 8.03 1uwaO1 PHE 345 HA 0.11 0.05 0.49 -0.75 4.62 4.51 1uwaO1 PHE 345 HB2 0.13 -0.02 0.10 -0.04 3.15 3.32 1uwaO1 PHE 345 HB3 0.18 -0.05 0.09 -0.04 3.06 3.24 1uwaO1 PHE 345 HD2 0.31 -0.01 -0.19 -0.04 7.28 7.35 1uwaO1 PHE 345 HE2 0.22 -0.03 -0.03 -0.04 7.38 7.49 1uwaO1 PHE 345 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 1uwaO1 VAL 346 H -0.16 0.57 -0.17 -0.55 8.24 7.93 1uwaO1 VAL 346 HA 0.21 0.03 0.58 -0.75 4.13 4.20 1uwaO1 VAL 346 HB -0.06 0.08 0.15 -0.04 2.12 2.25 1uwaO1 VAL 346 HG13 0.10 0.01 -0.06 -0.04 0.97 0.98 1uwaO1 VAL 346 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 1uwaO1 ASP 347 H 0.03 0.48 -0.14 -0.55 8.40 8.23 1uwaO1 ASP 347 HA 0.06 -0.00 0.50 -0.75 4.63 4.43 1uwaO1 ASP 347 HB2 0.05 0.24 0.26 -0.04 2.71 3.21 1uwaO1 ASP 347 HB3 0.07 -0.07 0.02 -0.04 2.70 2.68 1uwaO1 LEU 348 H 0.16 0.37 -0.11 -0.55 8.37 8.24 1uwaO1 LEU 348 HA 0.33 0.04 0.40 -0.75 4.35 4.36 1uwaO1 LEU 348 HB2 0.25 0.04 0.12 -0.04 1.64 2.01 1uwaO1 LEU 348 HB3 0.35 -0.02 0.01 -0.04 1.64 1.94 1uwaO1 LEU 348 HG 0.17 0.13 0.02 -0.04 1.64 1.92 1uwaO1 LEU 348 HD13 0.19 -0.05 -0.06 -0.04 0.93 0.97 1uwaO1 LEU 348 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.01 1uwaO1 MET 349 H 0.11 0.35 -0.34 -0.55 8.47 8.05 1uwaO1 MET 349 HA -0.18 0.04 0.48 -0.75 4.52 4.10 1uwaO1 MET 349 HB2 0.06 0.13 0.19 -0.04 2.15 2.49 1uwaO1 MET 349 HB3 -0.04 -0.01 -0.01 -0.04 2.03 1.93 1uwaO1 MET 349 HG2 -0.03 -0.07 -0.07 -0.04 2.63 2.42 1uwaO1 MET 349 HG3 0.14 0.12 0.00 -0.04 2.56 2.78 1uwaO1 MET 349 HE3 0.03 0.04 -0.18 -0.04 2.10 1.95 1uwaO1 ARG 350 H 0.00 0.33 -0.05 -0.55 8.46 8.19 1uwaO1 ARG 350 HA -0.08 0.00 0.75 -0.75 4.34 4.25 1uwaO1 ARG 350 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1uwaO1 ARG 350 HB3 0.00 -0.13 0.01 -0.04 1.80 1.65 1uwaO1 ARG 350 HG2 -0.01 0.13 0.02 -0.04 1.67 1.77 1uwaO1 ARG 350 HG3 0.03 0.08 0.11 -0.04 1.67 1.86 1uwaO1 ARG 350 HD2 0.02 -0.14 0.06 -0.04 3.22 3.12 1uwaO1 ARG 350 HD3 0.04 0.16 0.15 -0.04 3.22 3.52 1uwaO1 ASP 351 H 0.03 0.58 0.09 -0.55 8.40 8.55 1uwaO1 ASP 351 HA 0.05 0.03 0.44 -0.75 4.63 4.39 1uwaO1 ASP 351 HB2 0.13 0.21 0.00 -0.04 2.71 3.01 1uwaO1 ASP 351 HB3 0.13 -0.18 0.04 -0.04 2.70 2.65 1uwaO1 ASP 352 H 0.13 0.05 0.17 -0.55 8.40 8.21 1uwaO1 ASP 352 HA 0.25 0.28 0.60 -0.75 4.63 5.00 1uwaO1 ASP 352 HB2 0.11 0.03 0.10 -0.04 2.71 2.91 1uwaO1 ASP 352 HB3 0.15 -0.07 0.11 -0.04 2.70 2.85 1uwaO1 TYR 353 H 0.25 0.13 -0.05 -0.55 8.29 8.07 1uwaO1 TYR 353 HA 0.10 0.29 0.92 -0.75 4.56 5.12 1uwaO1 TYR 353 HB2 0.07 0.02 -0.23 -0.04 3.06 2.88 1uwaO1 TYR 353 HB3 0.06 -0.05 0.07 -0.04 2.98 3.02 1uwaO1 TYR 353 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.05 1uwaO1 TYR 353 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 1uwaO1 VAL 354 H -0.25 0.67 0.21 -0.55 8.24 8.33 1uwaO1 VAL 354 HA 0.05 0.14 0.94 -0.75 4.13 4.50 1uwaO1 VAL 354 HB 0.03 -0.03 0.12 -0.04 2.12 2.19 1uwaO1 VAL 354 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1uwaO1 VAL 354 HG23 0.17 0.01 -0.38 -0.04 0.95 0.71 1uwaO1 GLU 355 H 0.03 0.15 0.06 -0.55 8.60 8.30 1uwaO1 GLU 355 HA -0.09 -0.02 0.56 -0.75 4.29 3.99 1uwaO1 GLU 355 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 1uwaO1 GLU 355 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 1uwaO1 GLU 355 HG2 0.19 -0.03 -0.09 -0.04 2.34 2.37 1uwaO1 GLU 355 HG3 0.15 0.03 0.01 -0.04 2.34 2.49 1uwaO1 LYS 356 H -0.01 0.01 0.06 -0.55 8.42 7.92 1uwaO1 LYS 356 HA -0.01 0.09 -0.00 -0.75 4.32 3.65 1uwaO1 LYS 356 HB2 0.01 -0.11 -0.10 -0.04 1.87 1.64 1uwaO1 LYS 356 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 1uwaO1 LYS 356 HG2 -0.05 -0.11 -0.29 -0.04 1.46 0.97 1uwaO1 LYS 356 HG3 -0.06 0.12 -0.30 -0.04 1.46 1.18 1uwaO1 LYS 356 HD2 -0.02 0.15 -0.04 -0.04 1.69 1.75 1uwaO1 LYS 356 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1uwaO1 LYS 356 HE2 -0.04 -0.05 -0.06 -0.04 2.99 2.79 1uwaO1 LYS 356 HE3 -0.09 -0.04 -0.06 -0.04 2.99 2.76 1uwaO1 ASP 357 H -0.05 0.52 0.01 -0.55 8.40 8.34 1uwaO1 ASP 357 HA -0.04 0.04 0.52 -0.75 4.63 4.39 1uwaO1 ASP 357 HB2 -0.01 0.26 -0.21 -0.04 2.71 2.71 1uwaO1 ASP 357 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 1uwaO1 ARG 358 H -0.10 0.22 0.05 -0.55 8.46 8.07 1uwaO1 ARG 358 HA -0.25 0.07 0.25 -0.75 4.34 3.66 1uwaO1 ARG 358 HB2 -0.14 0.01 0.06 -0.04 1.90 1.79 1uwaO1 ARG 358 HB3 -0.22 0.03 0.00 -0.04 1.80 1.57 1uwaO1 ARG 358 HG2 -0.22 0.02 -0.02 -0.04 1.67 1.41 1uwaO1 ARG 358 HG3 -0.21 0.05 -0.02 -0.04 1.67 1.45 1uwaO1 ARG 358 HD2 -0.81 -0.05 -0.30 -0.04 3.22 2.01 1uwaO1 ARG 358 HD3 -0.63 0.06 -0.08 -0.04 3.22 2.52 1uwaO1 SER 359 H -0.07 0.11 -0.23 -0.55 8.46 7.72 1uwaO1 SER 359 HA -0.05 0.11 0.51 -0.75 4.49 4.30 1uwaO1 SER 359 HB2 -0.03 0.02 0.10 -0.04 3.95 4.00 1uwaO1 SER 359 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.91 1uwaO1 ARG 360 H -0.05 0.40 -0.43 -0.55 8.46 7.82 1uwaO1 ARG 360 HA -0.03 0.14 0.70 -0.75 4.34 4.40 1uwaO1 ARG 360 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 1uwaO1 ARG 360 HB3 -0.02 -0.00 0.22 -0.04 1.80 1.95 1uwaO1 ARG 360 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.58 1uwaO1 ARG 360 HG3 -0.03 -0.10 -0.26 -0.04 1.67 1.24 1uwaO1 ARG 360 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 1uwaO1 ARG 360 HD3 -0.04 0.01 -0.10 -0.04 3.22 3.05 1uwaO1 GLY 361 H -0.07 0.38 -0.24 -0.55 8.43 7.96 1uwaO1 GLY 361 HA2 -0.05 0.03 0.26 -0.51 4.01 3.74 1uwaO1 GLY 361 HA3 -0.00 0.05 0.46 -0.51 4.01 4.02 1uwaO1 ILE 362 H -0.03 0.36 -0.33 -0.55 8.25 7.70 1uwaO1 ILE 362 HA 0.10 0.13 0.66 -0.75 4.18 4.31 1uwaO1 ILE 362 HB -0.00 -0.11 0.09 -0.04 1.89 1.83 1uwaO1 ILE 362 HG12 0.08 0.06 -0.10 -0.04 1.49 1.48 1uwaO1 ILE 362 HG13 0.05 0.00 -0.27 -0.04 1.21 0.95 1uwaO1 ILE 362 HG23 0.04 0.00 -0.23 -0.04 0.93 0.71 1uwaO1 ILE 362 HD13 0.03 0.02 -0.00 -0.04 0.88 0.88 1uwaO1 TYR 363 H 0.25 0.26 0.05 -0.55 8.29 8.30 1uwaO1 TYR 363 HA -0.19 0.06 0.43 -0.75 4.56 4.11 1uwaO1 TYR 363 HB2 -0.50 -0.01 -0.06 -0.04 3.06 2.44 1uwaO1 TYR 363 HB3 -0.69 0.01 -0.08 -0.04 2.98 2.18 1uwaO1 TYR 363 HD2 -0.15 0.12 -0.10 -0.04 7.15 6.98 1uwaO1 TYR 363 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.66 1uwaO1 PHE 364 H 0.09 0.19 -0.20 -0.55 8.34 7.87 1uwaO1 PHE 364 HA 0.05 0.15 0.83 -0.75 4.62 4.90 1uwaO1 PHE 364 HB2 -0.01 0.03 -0.21 -0.04 3.15 2.92 1uwaO1 PHE 364 HB3 -0.01 0.15 -0.08 -0.04 3.06 3.08 1uwaO1 PHE 364 HD2 0.06 0.02 -0.29 -0.04 7.28 7.03 1uwaO1 PHE 364 HE2 0.16 0.01 -0.35 -0.04 7.38 7.16 1uwaO1 PHE 364 HZ 0.24 0.04 -0.56 -0.04 7.32 6.99 1uwaO1 THR 365 H 0.10 0.10 0.10 -0.55 8.28 8.03 1uwaO1 THR 365 HA -0.09 0.27 0.73 -0.75 4.39 4.54 1uwaO1 THR 365 HB -0.02 0.01 0.14 -0.04 4.32 4.41 1uwaO1 THR 365 HG23 -0.29 0.02 -0.18 -0.04 1.22 0.72 1uwaO1 GLN 366 H -0.24 0.66 0.26 -0.55 8.47 8.60 1uwaO1 GLN 366 HA -0.30 0.14 0.89 -0.75 4.36 4.33 1uwaO1 GLN 366 HB2 -0.16 -0.00 -0.07 -0.04 2.15 1.88 1uwaO1 GLN 366 HB3 -0.14 -0.02 0.14 -0.04 2.02 1.95 1uwaO1 GLN 366 HG2 -0.46 0.00 -0.04 -0.04 2.40 1.87 1uwaO1 GLN 366 HG3 -1.24 0.05 -0.32 -0.04 2.39 0.84 1uwaO1 GLN 366 HE21 -0.71 0.33 0.13 -0.04 6.97 6.68 1uwaO1 GLN 366 HE22 -1.22 0.06 -0.34 -0.04 7.69 6.14 1uwaO1 ASP 367 H -0.31 0.26 0.12 -0.55 8.40 7.92 1uwaO1 ASP 367 HA -0.03 0.15 0.96 -0.75 4.63 4.96 1uwaO1 ASP 367 HB2 0.04 -0.07 0.02 -0.04 2.71 2.66 1uwaO1 ASP 367 HB3 -0.04 0.01 0.22 -0.04 2.70 2.86 1uwaO1 TRP 368 H 0.23 0.79 0.26 -0.55 7.97 8.70 1uwaO1 TRP 368 HA 0.00 0.12 0.54 -0.75 4.62 4.53 1uwaO1 TRP 368 HB2 0.03 0.08 0.15 -0.04 3.23 3.46 1uwaO1 TRP 368 HB3 0.01 0.04 0.02 -0.04 3.23 3.26 1uwaO1 TRP 368 HD1 0.01 -0.02 -0.25 -0.04 7.22 6.92 1uwaO1 TRP 368 HE1 -0.00 -0.07 0.01 -0.04 10.20 10.10 1uwaO1 TRP 368 HE3 -0.05 -0.00 -0.01 -0.04 7.59 7.49 1uwaO1 TRP 368 HZ2 -0.03 -0.10 -0.01 -0.04 7.44 7.25 1uwaO1 TRP 368 HZ3 -0.16 -0.05 -0.06 -0.04 7.13 6.82 1uwaO1 TRP 368 HH2 -0.10 -0.09 0.04 -0.04 7.19 6.99 1uwaO1 SER 370 HA 0.09 -0.08 0.13 -0.75 4.49 3.87 1uwaO1 SER 370 HB2 0.06 0.01 0.03 -0.04 3.95 4.02 1uwaO1 SER 370 HB3 0.05 -0.02 0.12 -0.04 3.93 4.04 1uwaO1 MET 371 H 0.17 0.53 0.38 -0.55 8.47 9.00 1uwaO1 MET 371 HA 0.04 0.05 0.59 -0.75 4.52 4.44 1uwaO1 MET 371 HB2 0.16 -0.00 0.15 -0.04 2.15 2.41 1uwaO1 MET 371 HB3 0.19 -0.04 0.08 -0.04 2.03 2.22 1uwaO1 MET 371 HG2 -0.13 0.17 -0.19 -0.04 2.63 2.45 1uwaO1 MET 371 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 1uwaO1 MET 371 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.11 1uwaO1 PRO 372 HA -0.03 -0.06 0.35 -0.51 4.44 4.19 1uwaO1 PRO 372 HB2 -0.06 -0.02 -0.08 -0.04 2.28 2.09 1uwaO1 PRO 372 HB3 -0.01 -0.06 0.15 -0.04 2.02 2.06 1uwaO1 PRO 372 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.96 1uwaO1 PRO 372 HG3 -0.00 0.03 0.09 -0.04 2.03 2.12 1uwaO1 PRO 372 HD2 -0.03 0.08 0.19 -0.04 3.68 3.87 1uwaO1 PRO 372 HD3 0.01 0.19 0.29 -0.04 3.65 4.10 1uwaO1 GLY 373 H -0.06 -0.07 0.22 -0.55 8.43 7.97 1uwaO1 GLY 373 HA2 -0.23 0.34 0.70 -0.51 4.01 4.31 1uwaO1 GLY 373 HA3 -0.10 0.06 0.46 -0.51 4.01 3.92 1uwaO1 VAL 374 H -0.18 0.80 0.28 -0.55 8.24 8.59 1uwaO1 VAL 374 HA -0.09 0.13 0.81 -0.75 4.13 4.23 1uwaO1 VAL 374 HB -0.14 -0.04 0.00 -0.04 2.12 1.90 1uwaO1 VAL 374 HG13 -0.11 -0.03 -0.53 -0.04 0.97 0.25 1uwaO1 VAL 374 HG23 -0.21 0.08 -0.05 -0.04 0.95 0.72 1uwaO1 MET 375 H -0.04 0.65 0.23 -0.55 8.47 8.77 1uwaO1 MET 375 HA -0.07 0.17 0.48 -0.75 4.52 4.34 1uwaO1 MET 375 HB2 -0.08 -0.01 0.05 -0.04 2.15 2.07 1uwaO1 MET 375 HB3 -0.13 -0.04 0.20 -0.04 2.03 2.03 1uwaO1 MET 375 HG2 -0.51 -0.09 -0.21 -0.04 2.63 1.79 1uwaO1 MET 375 HG3 -0.27 0.09 -0.39 -0.04 2.56 1.95 1uwaO1 MET 375 HE3 -0.07 -0.01 -0.08 -0.04 2.10 1.90 1uwaO1 PRO 376 HA -0.05 0.24 0.54 -0.51 4.44 4.67 1uwaO1 PRO 376 HB2 -0.02 -0.07 -0.03 -0.04 2.28 2.11 1uwaO1 PRO 376 HB3 0.12 0.03 0.10 -0.04 2.02 2.23 1uwaO1 PRO 376 HG2 -0.00 -0.01 0.26 -0.04 2.03 2.25 1uwaO1 PRO 376 HG3 0.13 0.06 0.15 -0.04 2.03 2.32 1uwaO1 PRO 376 HD2 -0.04 0.15 0.25 -0.04 3.68 3.99 1uwaO1 PRO 376 HD3 -0.00 0.34 0.31 -0.04 3.65 4.26 1uwaO1 VAL 377 H -0.16 0.44 0.27 -0.55 8.24 8.24 1uwaO1 VAL 377 HA -0.31 0.32 1.00 -0.75 4.13 4.40 1uwaO1 VAL 377 HB -0.49 -0.16 -0.07 -0.04 2.12 1.36 1uwaO1 VAL 377 HG13 -0.36 -0.03 -0.34 -0.04 0.97 0.20 1uwaO1 VAL 377 HG23 -0.13 0.04 -0.25 -0.04 0.95 0.57 1uwaO1 ALA 378 H -0.44 0.73 0.25 -0.55 8.40 8.40 1uwaO1 ALA 378 HA -0.29 0.12 0.76 -0.75 4.34 4.17 1uwaO1 ALA 378 HB3 -0.61 0.01 0.06 -0.04 1.41 0.82 1uwaO1 SER 379 H -0.18 0.24 0.04 -0.55 8.46 8.02 1uwaO1 SER 379 HA -0.27 0.20 0.78 -0.75 4.49 4.45 1uwaO1 SER 379 HB2 -0.22 0.11 -0.42 -0.04 3.95 3.39 1uwaO1 SER 379 HB3 -0.04 -0.01 -0.11 -0.04 3.93 3.73 1uwaO1 GLY 380 H -0.20 0.16 0.08 -0.55 8.43 7.92 1uwaO1 GLY 380 HA2 -0.11 -0.03 0.36 -0.51 4.01 3.72 1uwaO1 GLY 380 HA3 -0.12 0.23 0.84 -0.51 4.01 4.45 1uwaO1 GLY 381 H -0.13 0.09 0.19 -0.55 8.43 8.04 1uwaO1 GLY 381 HA2 -0.10 0.08 0.32 -0.51 4.01 3.81 1uwaO1 GLY 381 HA3 -0.47 0.02 0.44 -0.51 4.01 3.49 1uwaO1 ILE 382 H -0.16 -0.09 -0.13 -0.55 8.25 7.32 1uwaO1 ILE 382 HA 0.01 0.31 0.94 -0.75 4.18 4.69 1uwaO1 ILE 382 HB -0.04 0.10 -0.09 -0.04 1.89 1.82 1uwaO1 ILE 382 HG12 -0.36 -0.27 -0.15 -0.04 1.49 0.67 1uwaO1 ILE 382 HG13 -0.62 -0.02 -0.01 -0.04 1.21 0.52 1uwaO1 ILE 382 HG23 -0.38 0.04 -0.24 -0.04 0.93 0.30 1uwaO1 ILE 382 HD13 -0.74 0.06 -0.18 -0.04 0.88 -0.02 1uwaO1 HIS 383 H 0.38 0.22 0.13 -0.55 8.41 8.60 1uwaO1 HIS 383 HA 0.15 0.19 0.61 -0.75 4.63 4.82 1uwaO1 HIS 383 HB2 -0.18 -0.04 0.13 -0.04 3.26 3.13 1uwaO1 HIS 383 HB3 -0.63 0.06 -0.17 -0.04 3.20 2.42 1uwaO1 HIS 383 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.74 1uwaO1 HIS 383 HE1 0.12 0.09 -0.03 -0.04 7.75 7.89 1uwaO1 VAL 384 H 0.19 0.24 0.08 -0.55 8.24 8.20 1uwaO1 VAL 384 HA -0.10 0.08 0.24 -0.75 4.13 3.60 1uwaO1 VAL 384 HB -0.24 0.05 -0.01 -0.04 2.12 1.88 1uwaO1 VAL 384 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.83 1uwaO1 VAL 384 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.72 1uwaO1 TRP 385 H 0.55 0.11 -0.29 -0.55 7.97 7.79 1uwaO1 TRP 385 HA 0.06 0.09 0.43 -0.75 4.62 4.46 1uwaO1 TRP 385 HB2 0.18 0.05 -0.01 -0.04 3.23 3.41 1uwaO1 TRP 385 HB3 0.02 0.03 0.04 -0.04 3.23 3.27 1uwaO1 TRP 385 HD1 0.09 -0.01 -0.21 -0.04 7.22 7.05 1uwaO1 TRP 385 HE1 0.01 0.46 0.10 -0.04 10.20 10.74 1uwaO1 TRP 385 HE3 0.04 -0.04 0.05 -0.04 7.59 7.60 1uwaO1 TRP 385 HZ2 -0.00 0.03 -0.06 -0.04 7.44 7.37 1uwaO1 TRP 385 HZ3 0.02 -0.00 0.05 -0.04 7.13 7.16 1uwaO1 TRP 385 HH2 0.01 -0.00 -0.04 -0.04 7.19 7.12 1uwaO1 HIS 386 H 0.02 0.42 -0.23 -0.55 8.41 8.07 1uwaO1 HIS 386 HA 0.11 0.11 0.56 -0.75 4.63 4.66 1uwaO1 HIS 386 HB2 0.07 0.11 0.03 -0.04 3.26 3.43 1uwaO1 HIS 386 HB3 0.05 -0.05 0.03 -0.04 3.20 3.19 1uwaO1 HIS 386 HD2 0.05 -0.00 -0.00 -0.04 6.97 6.97 1uwaO1 HIS 386 HE1 -0.04 0.11 0.03 -0.04 7.75 7.81 1uwaO1 MET 387 H 0.14 0.39 -0.39 -0.55 8.47 8.06 1uwaO1 MET 387 HA 0.19 -0.03 0.18 -0.75 4.52 4.09 1uwaO1 MET 387 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 1uwaO1 MET 387 HB3 0.02 0.08 0.05 -0.04 2.03 2.14 1uwaO1 MET 387 HG2 -0.01 0.02 -0.50 -0.04 2.63 2.11 1uwaO1 MET 387 HG3 0.06 -0.04 -0.19 -0.04 2.56 2.35 1uwaO1 MET 387 HE3 -0.24 0.01 -0.07 -0.04 2.10 1.77 1uwaO1 PRO 388 HA 0.06 0.05 0.41 -0.51 4.44 4.46 1uwaO1 PRO 388 HB2 0.10 0.03 0.01 -0.04 2.28 2.37 1uwaO1 PRO 388 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 1uwaO1 PRO 388 HG2 0.12 0.05 -0.08 -0.04 2.03 2.08 1uwaO1 PRO 388 HG3 0.06 0.06 0.07 -0.04 2.03 2.17 1uwaO1 PRO 388 HD2 0.14 0.25 -0.34 -0.04 3.68 3.68 1uwaO1 PRO 388 HD3 0.06 0.16 0.05 -0.04 3.65 3.88 1uwaO1 ALA 389 H 0.12 0.22 -0.19 -0.55 8.40 8.01 1uwaO1 ALA 389 HA 0.06 0.01 0.40 -0.75 4.34 4.06 1uwaO1 ALA 389 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1uwaO1 LEU 390 H 0.14 0.55 -0.19 -0.55 8.37 8.33 1uwaO1 LEU 390 HA 0.24 0.03 0.42 -0.75 4.35 4.29 1uwaO1 LEU 390 HB2 0.16 0.11 0.06 -0.04 1.64 1.94 1uwaO1 LEU 390 HB3 0.15 -0.01 -0.08 -0.04 1.64 1.66 1uwaO1 LEU 390 HG 0.14 0.09 -0.07 -0.04 1.64 1.76 1uwaO1 LEU 390 HD13 0.12 -0.04 -0.22 -0.04 0.93 0.75 1uwaO1 LEU 390 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1uwaO1 VAL 391 H 0.11 0.66 0.00 -0.55 8.24 8.47 1uwaO1 VAL 391 HA 0.11 0.09 0.43 -0.75 4.13 4.01 1uwaO1 VAL 391 HB 0.06 0.06 0.08 -0.04 2.12 2.28 1uwaO1 VAL 391 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.80 1uwaO1 VAL 391 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 1uwaO1 GLU 392 H 0.06 0.47 -0.27 -0.55 8.60 8.31 1uwaO1 GLU 392 HA 0.02 0.03 0.43 -0.75 4.29 4.02 1uwaO1 GLU 392 HB2 0.03 0.01 0.03 -0.04 2.09 2.12 1uwaO1 GLU 392 HB3 0.02 0.09 0.06 -0.04 1.99 2.12 1uwaO1 GLU 392 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1uwaO1 GLU 392 HG3 0.01 -0.23 -0.03 -0.04 2.34 2.05 1uwaO1 ILE 393 H 0.00 0.43 -0.16 -0.55 8.25 7.97 1uwaO1 ILE 393 HA -0.17 0.01 0.46 -0.75 4.18 3.72 1uwaO1 ILE 393 HB -0.23 0.07 0.18 -0.04 1.89 1.87 1uwaO1 ILE 393 HG12 -0.18 -0.09 0.01 -0.04 1.49 1.19 1uwaO1 ILE 393 HG13 -0.09 -0.01 0.03 -0.04 1.21 1.10 1uwaO1 ILE 393 HG23 -1.01 -0.02 -0.21 -0.04 0.93 -0.35 1uwaO1 ILE 393 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.70 1uwaO1 PHE 394 H 0.12 0.51 -0.03 -0.55 8.34 8.39 1uwaO1 PHE 394 HA -0.02 0.10 0.51 -0.75 4.62 4.46 1uwaO1 PHE 394 HB2 -0.01 0.11 -0.00 -0.04 3.15 3.20 1uwaO1 PHE 394 HB3 -0.02 0.02 -0.14 -0.04 3.06 2.87 1uwaO1 PHE 394 HD2 -0.02 0.14 0.00 -0.04 7.28 7.36 1uwaO1 PHE 394 HE2 -0.04 -0.03 -0.09 -0.04 7.38 7.18 1uwaO1 PHE 394 HZ -0.05 0.06 -0.22 -0.04 7.32 7.06 1uwaO1 GLY 395 H 0.10 0.36 -0.12 -0.55 8.43 8.22 1uwaO1 GLY 395 HA2 0.05 0.09 0.31 -0.51 4.01 3.96 1uwaO1 GLY 395 HA3 0.05 0.04 0.59 -0.51 4.01 4.18 1uwaO1 ASP 396 H 0.04 0.12 0.07 -0.55 8.40 8.08 1uwaO1 ASP 396 HA 0.04 0.02 0.25 -0.75 4.63 4.18 1uwaO1 ASP 396 HB2 0.04 0.01 -0.02 -0.04 2.71 2.69 1uwaO1 ASP 396 HB3 0.03 0.04 -0.23 -0.04 2.70 2.51 1uwaO1 ASP 397 H 0.04 0.12 -0.23 -0.55 8.40 7.78 1uwaO1 ASP 397 HA 0.00 0.14 0.60 -0.75 4.63 4.61 1uwaO1 ASP 397 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 1uwaO1 ASP 397 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 1uwaO1 ALA 398 H -0.03 0.63 -0.03 -0.55 8.40 8.42 1uwaO1 ALA 398 HA -0.13 0.22 0.49 -0.75 4.34 4.17 1uwaO1 ALA 398 HB3 -0.15 0.01 -0.16 -0.04 1.41 1.06 1uwaO1 CYS 399 H -0.24 0.63 0.26 -0.55 8.50 8.60 1uwaO1 CYS 399 HA -0.06 0.27 0.82 -0.75 4.58 4.86 1uwaO1 CYS 399 HB2 -0.18 0.06 -0.09 -0.04 2.97 2.71 1uwaO1 CYS 399 HB3 -0.21 -0.07 -0.01 -0.04 2.97 2.63 1uwaO1 LEU 400 H -0.02 0.90 0.23 -0.55 8.37 8.93 1uwaO1 LEU 400 HA -0.26 0.19 0.99 -0.75 4.35 4.51 1uwaO1 LEU 400 HB2 0.19 0.02 0.06 -0.04 1.64 1.86 1uwaO1 LEU 400 HB3 -0.11 -0.07 -0.04 -0.04 1.64 1.38 1uwaO1 LEU 400 HG -0.04 0.08 -0.21 -0.04 1.64 1.43 1uwaO1 LEU 400 HD13 0.12 -0.00 -0.13 -0.04 0.93 0.88 1uwaO1 LEU 400 HD23 -0.19 0.01 -0.20 -0.04 0.89 0.47 1uwaO1 GLN 401 H -0.39 0.72 0.27 -0.55 8.47 8.52 1uwaO1 GLN 401 HA -0.06 0.36 0.80 -0.75 4.36 4.71 1uwaO1 GLN 401 HB2 -0.18 -0.07 -0.05 -0.04 2.15 1.81 1uwaO1 GLN 401 HB3 -0.08 -0.15 -0.34 -0.04 2.02 1.40 1uwaO1 GLN 401 HG2 -0.03 -0.01 -0.45 -0.04 2.40 1.87 1uwaO1 GLN 401 HG3 -0.12 0.11 -0.51 -0.04 2.39 1.82 1uwaO1 GLN 401 HE21 0.17 0.04 -0.25 -0.04 6.97 6.90 1uwaO1 GLN 401 HE22 -0.01 -0.12 -0.24 -0.04 7.69 7.28 1uwaO1 PHE 402 H 0.12 0.77 0.16 -0.55 8.34 8.83 1uwaO1 PHE 402 HA -0.06 0.01 0.84 -0.75 4.62 4.65 1uwaO1 PHE 402 HB2 -0.03 0.16 0.04 -0.04 3.15 3.28 1uwaO1 PHE 402 HB3 -0.06 -0.09 -0.17 -0.04 3.06 2.69 1uwaO1 PHE 402 HD2 -0.05 0.17 -0.22 -0.04 7.28 7.13 1uwaO1 PHE 402 HE2 -0.01 0.03 -0.36 -0.04 7.38 7.00 1uwaO1 PHE 402 HZ -0.00 0.02 -0.24 -0.04 7.32 7.06 1uwaO1 GLY 403 H -0.02 0.07 0.07 -0.55 8.43 8.00 1uwaO1 GLY 403 HA2 0.03 0.30 0.70 -0.51 4.01 4.53 1uwaO1 GLY 403 HA3 0.01 0.01 0.40 -0.51 4.01 3.93 1uwaO1 GLY 404 H 0.02 0.09 0.12 -0.55 8.43 8.11 1uwaO1 GLY 404 HA2 0.09 0.13 0.43 -0.51 4.01 4.16 1uwaO1 GLY 404 HA3 0.04 0.08 0.28 -0.51 4.01 3.90 1uwaO1 GLY 405 H -0.02 -0.05 -0.34 -0.55 8.43 7.47 1uwaO1 GLY 405 HA2 -0.80 0.10 0.27 -0.51 4.01 3.07 1uwaO1 GLY 405 HA3 -0.08 0.11 0.27 -0.51 4.01 3.81 1uwaO1 THR 406 H 0.10 0.27 -0.86 -0.55 8.28 7.24 1uwaO1 THR 406 HA 0.14 0.18 0.78 -0.75 4.39 4.74 1uwaO1 THR 406 HB 0.07 0.06 0.15 -0.04 4.32 4.55 1uwaO1 THR 406 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 1uwaO1 LEU 407 H 0.10 0.59 0.17 -0.55 8.37 8.68 1uwaO1 LEU 407 HA 0.09 0.08 0.40 -0.75 4.35 4.17 1uwaO1 LEU 407 HB2 0.07 -0.03 0.01 -0.04 1.64 1.65 1uwaO1 LEU 407 HB3 0.06 0.02 0.10 -0.04 1.64 1.78 1uwaO1 LEU 407 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 1uwaO1 LEU 407 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1uwaO1 LEU 407 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 1uwaO1 GLY 408 H 0.28 0.25 -0.43 -0.55 8.43 7.98 1uwaO1 GLY 408 HA2 0.21 0.13 0.72 -0.51 4.01 4.56 1uwaO1 GLY 408 HA3 0.44 0.01 0.27 -0.51 4.01 4.23 1uwaO1 HIS 409 H 0.37 0.32 -0.37 -0.55 8.41 8.17 1uwaO1 HIS 409 HA -0.15 0.10 0.45 -0.75 4.63 4.28 1uwaO1 HIS 409 HB2 0.15 0.07 0.10 -0.04 3.26 3.54 1uwaO1 HIS 409 HB3 0.06 0.13 0.08 -0.04 3.20 3.43 1uwaO1 HIS 409 HD2 -0.05 0.01 0.02 -0.04 6.97 6.91 1uwaO1 HIS 409 HE1 -1.24 0.01 -0.05 -0.04 7.75 6.44 1uwaO1 PRO 410 HA 0.00 0.10 0.30 -0.51 4.44 4.34 1uwaO1 PRO 410 HB2 0.10 0.02 -0.03 -0.04 2.28 2.33 1uwaO1 PRO 410 HB3 -0.15 0.04 0.11 -0.04 2.02 1.98 1uwaO1 PRO 410 HG2 -0.95 -0.02 0.02 -0.04 2.03 1.03 1uwaO1 PRO 410 HG3 -0.55 0.11 0.06 -0.04 2.03 1.60 1uwaO1 PRO 410 HD2 -1.47 0.04 0.11 -0.04 3.68 2.32 1uwaO1 PRO 410 HD3 -0.71 0.20 0.19 -0.04 3.65 3.29 1uwaO1 TRP 411 H 0.69 0.05 -0.47 -0.55 7.97 7.70 1uwaO1 TRP 411 HA 0.05 0.22 0.75 -0.75 4.62 4.88 1uwaO1 TRP 411 HB2 0.14 -0.02 -0.05 -0.04 3.23 3.27 1uwaO1 TRP 411 HB3 0.03 0.00 0.11 -0.04 3.23 3.33 1uwaO1 TRP 411 HD1 -0.00 0.05 -0.58 -0.04 7.22 6.65 1uwaO1 TRP 411 HE1 -0.04 0.02 -0.06 -0.04 10.20 10.07 1uwaO1 TRP 411 HE3 -0.00 -0.02 -0.03 -0.04 7.59 7.50 1uwaO1 TRP 411 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 1uwaO1 TRP 411 HZ3 -0.04 -0.06 -0.14 -0.04 7.13 6.85 1uwaO1 TRP 411 HH2 -0.04 -0.01 -0.10 -0.04 7.19 6.99 1uwaO1 GLY 412 H 0.27 0.43 -0.26 -0.55 8.43 8.33 1uwaO1 GLY 412 HA2 0.11 0.10 0.25 -0.51 4.01 3.95 1uwaO1 GLY 412 HA3 0.09 0.14 0.76 -0.51 4.01 4.50 1uwaO1 ASN 413 H 0.02 0.14 0.12 -0.55 8.53 8.26 1uwaO1 ASN 413 HA 0.02 0.14 0.19 -0.75 4.76 4.35 1uwaO1 ASN 413 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.80 1uwaO1 ASN 413 HB3 -0.03 0.05 -0.30 -0.04 2.79 2.46 1uwaO1 ASN 413 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.99 1uwaO1 ASN 413 HD22 -0.02 0.21 0.14 -0.04 7.74 8.03 1uwaO1 ALA 414 H -0.05 0.05 -0.03 -0.55 8.40 7.83 1uwaO1 ALA 414 HA -0.09 0.18 0.44 -0.75 4.34 4.12 1uwaO1 ALA 414 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 1uwaO1 PRO 415 HA -0.10 0.07 0.54 -0.51 4.44 4.44 1uwaO1 PRO 415 HB2 -0.28 0.01 -0.15 -0.04 2.28 1.82 1uwaO1 PRO 415 HB3 0.19 -0.02 0.02 -0.04 2.02 2.17 1uwaO1 PRO 415 HG2 0.22 0.24 -0.10 -0.04 2.03 2.34 1uwaO1 PRO 415 HG3 0.10 0.04 -0.03 -0.04 2.03 2.10 1uwaO1 PRO 415 HD2 -0.00 0.11 -0.69 -0.04 3.68 3.06 1uwaO1 PRO 415 HD3 -0.01 0.04 -0.01 -0.04 3.65 3.63 1uwaO1 GLY 416 H -0.25 0.49 -0.28 -0.55 8.43 7.85 1uwaO1 GLY 416 HA2 -0.26 -0.05 0.45 -0.51 4.01 3.64 1uwaO1 GLY 416 HA3 -0.03 0.20 0.39 -0.51 4.01 4.05 1uwaO1 ALA 417 H -0.08 0.74 -0.02 -0.55 8.40 8.49 1uwaO1 ALA 417 HA -0.06 -0.04 0.40 -0.75 4.34 3.90 1uwaO1 ALA 417 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.33 1uwaO1 ALA 418 H -0.10 0.52 -0.12 -0.55 8.40 8.16 1uwaO1 ALA 418 HA -0.05 0.21 0.46 -0.75 4.34 4.21 1uwaO1 ALA 418 HB3 -0.05 -0.00 0.17 -0.04 1.41 1.49 1uwaO1 ALA 419 H -0.13 0.55 -0.26 -0.55 8.40 8.02 1uwaO1 ALA 419 HA -0.07 -0.10 0.36 -0.75 4.34 3.78 1uwaO1 ALA 419 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.33 1uwaO1 ASN 420 H -0.13 0.55 -0.14 -0.55 8.53 8.27 1uwaO1 ASN 420 HA -0.30 -0.09 0.37 -0.75 4.76 3.99 1uwaO1 ASN 420 HB2 -0.20 0.19 0.11 -0.04 2.88 2.93 1uwaO1 ASN 420 HB3 -0.51 -0.06 -0.05 -0.04 2.79 2.13 1uwaO1 ASN 420 HD21 -0.56 -0.07 -0.04 -0.04 7.03 6.32 1uwaO1 ASN 420 HD22 -0.74 -0.07 -0.06 -0.04 7.74 6.83 1uwaO1 ARG 421 H -0.09 0.71 -0.14 -0.55 8.46 8.40 1uwaO1 ARG 421 HA -0.05 -0.00 0.43 -0.75 4.34 3.97 1uwaO1 ARG 421 HB2 -0.04 0.07 0.02 -0.04 1.90 1.91 1uwaO1 ARG 421 HB3 -0.03 0.07 0.17 -0.04 1.80 1.97 1uwaO1 ARG 421 HG2 -0.01 0.05 0.04 -0.04 1.67 1.70 1uwaO1 ARG 421 HG3 -0.00 -0.10 -0.17 -0.04 1.67 1.36 1uwaO1 ARG 421 HD2 -0.02 -0.14 0.07 -0.04 3.22 3.09 1uwaO1 ARG 421 HD3 -0.03 0.27 0.09 -0.04 3.22 3.51 1uwaO1 VAL 422 H -0.02 0.71 -0.04 -0.55 8.24 8.35 1uwaO1 VAL 422 HA 0.06 0.02 0.46 -0.75 4.13 3.92 1uwaO1 VAL 422 HB 0.03 0.06 0.20 -0.04 2.12 2.37 1uwaO1 VAL 422 HG13 0.23 -0.03 -0.08 -0.04 0.97 1.06 1uwaO1 VAL 422 HG23 0.14 0.04 0.08 -0.04 0.95 1.16 1uwaO1 ALA 423 H -0.06 0.67 -0.08 -0.55 8.40 8.38 1uwaO1 ALA 423 HA -0.05 -0.03 0.35 -0.75 4.34 3.85 1uwaO1 ALA 423 HB3 -0.12 0.01 0.12 -0.04 1.41 1.37 1uwaO1 LEU 424 H -0.06 0.66 -0.16 -0.55 8.37 8.27 1uwaO1 LEU 424 HA 0.01 -0.07 0.42 -0.75 4.35 3.95 1uwaO1 LEU 424 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 1uwaO1 LEU 424 HB3 -0.02 0.18 0.16 -0.04 1.64 1.92 1uwaO1 LEU 424 HG 0.01 -0.00 -0.28 -0.04 1.64 1.32 1uwaO1 LEU 424 HD13 0.04 -0.07 0.01 -0.04 0.93 0.87 1uwaO1 LEU 424 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 1uwaO1 GLU 425 H -0.01 0.67 -0.05 -0.55 8.60 8.66 1uwaO1 GLU 425 HA -0.01 0.02 0.40 -0.75 4.29 3.95 1uwaO1 GLU 425 HB2 -0.01 0.07 0.16 -0.04 2.09 2.28 1uwaO1 GLU 425 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1uwaO1 GLU 425 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1uwaO1 GLU 425 HG3 -0.01 0.19 0.09 -0.04 2.34 2.57 1uwaO1 ALA 426 H -0.02 0.67 -0.12 -0.55 8.40 8.38 1uwaO1 ALA 426 HA -0.07 0.02 0.46 -0.75 4.34 4.00 1uwaO1 ALA 426 HB3 -0.04 0.01 0.06 -0.04 1.41 1.41 1uwaO1 CYS 427 H -0.01 0.56 -0.12 -0.55 8.50 8.38 1uwaO1 CYS 427 HA 0.00 -0.05 0.43 -0.75 4.58 4.22 1uwaO1 CYS 427 HB2 0.02 0.19 0.11 -0.04 2.97 3.24 1uwaO1 CYS 427 HB3 0.03 -0.07 -0.06 -0.04 2.97 2.83 1uwaO1 THR 428 H 0.00 0.64 -0.11 -0.55 8.28 8.26 1uwaO1 THR 428 HA 0.01 -0.02 0.47 -0.75 4.39 4.09 1uwaO1 THR 428 HB -0.00 0.12 0.21 -0.04 4.32 4.61 1uwaO1 THR 428 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1uwaO1 GLN 429 H -0.02 0.69 -0.06 -0.55 8.47 8.53 1uwaO1 GLN 429 HA -0.02 0.02 0.39 -0.75 4.36 3.99 1uwaO1 GLN 429 HB2 -0.05 0.07 0.14 -0.04 2.15 2.28 1uwaO1 GLN 429 HB3 -0.05 0.06 0.18 -0.04 2.02 2.17 1uwaO1 GLN 429 HG2 -0.04 -0.04 -0.19 -0.04 2.40 2.08 1uwaO1 GLN 429 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 1uwaO1 GLN 429 HE21 -0.11 -0.02 -0.01 -0.04 6.97 6.78 1uwaO1 GLN 429 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.58 1uwaO1 ALA 430 H -0.02 0.59 -0.18 -0.55 8.40 8.25 1uwaO1 ALA 430 HA -0.02 -0.00 0.36 -0.75 4.34 3.93 1uwaO1 ALA 430 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1uwaO1 ARG 431 H 0.00 0.63 -0.11 -0.55 8.46 8.44 1uwaO1 ARG 431 HA 0.01 0.12 0.46 -0.75 4.34 4.18 1uwaO1 ARG 431 HB2 0.01 -0.05 0.12 -0.04 1.90 1.95 1uwaO1 ARG 431 HB3 0.01 0.16 0.17 -0.04 1.80 2.10 1uwaO1 ARG 431 HG2 0.01 0.00 -0.10 -0.04 1.67 1.54 1uwaO1 ARG 431 HG3 0.01 -0.10 0.04 -0.04 1.67 1.58 1uwaO1 ARG 431 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1uwaO1 ARG 431 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1uwaO1 ASN 432 H -0.00 0.63 -0.09 -0.55 8.53 8.52 1uwaO1 ASN 432 HA 0.00 -0.01 0.47 -0.75 4.76 4.47 1uwaO1 ASN 432 HB2 -0.01 0.12 0.16 -0.04 2.88 3.11 1uwaO1 ASN 432 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.74 1uwaO1 ASN 432 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1uwaO1 ASN 432 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1uwaO1 GLU 433 H -0.01 0.39 -0.33 -0.55 8.60 8.11 1uwaO1 GLU 433 HA -0.01 0.05 0.51 -0.75 4.29 4.09 1uwaO1 GLU 433 HB2 -0.01 0.07 0.15 -0.04 2.09 2.25 1uwaO1 GLU 433 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 1uwaO1 GLU 433 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 1uwaO1 GLU 433 HG3 -0.02 0.12 0.01 -0.04 2.34 2.41 1uwaO1 GLY 434 H -0.00 0.44 -0.38 -0.55 8.43 7.95 1uwaO1 GLY 434 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 1uwaO1 GLY 434 HA3 -0.00 0.09 0.71 -0.51 4.01 4.30 1uwaO1 ARG 435 H -0.00 0.46 0.02 -0.55 8.46 8.39 1uwaO1 ARG 435 HA 0.00 0.04 0.50 -0.75 4.34 4.12 1uwaO1 ARG 435 HB2 0.00 -0.01 -0.21 -0.04 1.90 1.64 1uwaO1 ARG 435 HB3 0.01 -0.10 -0.08 -0.04 1.80 1.58 1uwaO1 ARG 435 HG2 -0.00 0.04 -0.13 -0.04 1.67 1.53 1uwaO1 ARG 435 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.68 1uwaO1 ARG 435 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 1uwaO1 ARG 435 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 1uwaO1 ASP 436 H 0.01 0.13 0.12 -0.55 8.40 8.11 1uwaO1 ASP 436 HA 0.01 0.22 0.73 -0.75 4.63 4.84 1uwaO1 ASP 436 HB2 0.01 0.17 0.10 -0.04 2.71 2.95 1uwaO1 ASP 436 HB3 0.01 -0.08 0.22 -0.04 2.70 2.82 1uwaO1 LEU 437 H 0.02 0.36 0.11 -0.55 8.37 8.31 1uwaO1 LEU 437 HA 0.03 0.02 0.19 -0.75 4.35 3.84 1uwaO1 LEU 437 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 1uwaO1 LEU 437 HB3 0.04 0.01 -0.00 -0.04 1.64 1.65 1uwaO1 LEU 437 HG 0.02 0.08 -0.04 -0.04 1.64 1.65 1uwaO1 LEU 437 HD13 0.03 0.06 -0.05 -0.04 0.93 0.93 1uwaO1 LEU 437 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1uwaO1 ALA 438 H 0.02 0.11 -0.23 -0.55 8.40 7.76 1uwaO1 ALA 438 HA 0.03 0.10 0.40 -0.75 4.34 4.12 1uwaO1 ALA 438 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1uwaO1 ARG 439 H 0.02 0.16 -0.29 -0.55 8.46 7.80 1uwaO1 ARG 439 HA 0.02 0.21 0.87 -0.75 4.34 4.70 1uwaO1 ARG 439 HB2 0.02 -0.01 0.11 -0.04 1.90 1.97 1uwaO1 ARG 439 HB3 0.02 0.02 -0.05 -0.04 1.80 1.75 1uwaO1 ARG 439 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1uwaO1 ARG 439 HG3 0.01 0.05 -0.03 -0.04 1.67 1.67 1uwaO1 ARG 439 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1uwaO1 ARG 439 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1uwaO1 GLU 440 H 0.03 0.65 0.13 -0.55 8.60 8.86 1uwaO1 GLU 440 HA 0.04 0.17 0.69 -0.75 4.29 4.43 1uwaO1 GLU 440 HB2 0.02 0.08 -0.03 -0.04 2.09 2.12 1uwaO1 GLU 440 HB3 0.02 -0.04 0.11 -0.04 1.99 2.05 1uwaO1 GLU 440 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 1uwaO1 GLU 440 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1uwaO1 GLY 441 H 0.05 0.29 -0.35 -0.55 8.43 7.87 1uwaO1 GLY 441 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 1uwaO1 GLY 441 HA3 0.08 0.18 0.31 -0.51 4.01 4.07 1uwaO1 GLY 442 H 0.11 0.19 -0.10 -0.55 8.43 8.07 1uwaO1 GLY 442 HA2 0.31 0.08 0.48 -0.51 4.01 4.37 1uwaO1 GLY 442 HA3 0.16 0.10 0.26 -0.51 4.01 4.02 1uwaO1 ASP 443 H 0.08 0.16 -0.33 -0.55 8.40 7.76 1uwaO1 ASP 443 HA 0.08 0.04 0.40 -0.75 4.63 4.39 1uwaO1 ASP 443 HB2 0.04 0.16 0.11 -0.04 2.71 2.98 1uwaO1 ASP 443 HB3 0.04 0.00 -0.01 -0.04 2.70 2.69 1uwaO1 VAL 444 H 0.05 0.49 -0.10 -0.55 8.24 8.13 1uwaO1 VAL 444 HA 0.01 0.04 0.43 -0.75 4.13 3.86 1uwaO1 VAL 444 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1uwaO1 VAL 444 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.70 1uwaO1 VAL 444 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 1uwaO1 ILE 445 H 0.03 0.53 -0.05 -0.55 8.25 8.21 1uwaO1 ILE 445 HA -0.12 0.03 0.43 -0.75 4.18 3.76 1uwaO1 ILE 445 HB -0.04 0.07 0.17 -0.04 1.89 2.04 1uwaO1 ILE 445 HG12 -0.00 0.10 0.09 -0.04 1.49 1.64 1uwaO1 ILE 445 HG13 -0.07 0.03 0.04 -0.04 1.21 1.17 1uwaO1 ILE 445 HG23 -0.95 -0.02 -0.14 -0.04 0.93 -0.22 1uwaO1 ILE 445 HD13 -0.12 -0.02 0.00 -0.04 0.88 0.70 1uwaO1 ARG 446 H 0.08 0.67 -0.06 -0.55 8.46 8.60 1uwaO1 ARG 446 HA 0.04 -0.02 0.42 -0.75 4.34 4.02 1uwaO1 ARG 446 HB2 0.12 0.09 0.16 -0.04 1.90 2.22 1uwaO1 ARG 446 HB3 0.10 -0.03 -0.01 -0.04 1.80 1.82 1uwaO1 ARG 446 HG2 0.32 -0.04 0.03 -0.04 1.67 1.94 1uwaO1 ARG 446 HG3 0.43 0.06 0.06 -0.04 1.67 2.18 1uwaO1 ARG 446 HD2 0.13 -0.01 -0.03 -0.04 3.22 3.27 1uwaO1 ARG 446 HD3 0.18 -0.02 -0.02 -0.04 3.22 3.32 1uwaO1 SER 447 H 0.03 0.61 -0.17 -0.55 8.46 8.39 1uwaO1 SER 447 HA 0.05 0.01 0.49 -0.75 4.49 4.29 1uwaO1 SER 447 HB2 0.00 0.11 0.10 -0.04 3.95 4.13 1uwaO1 SER 447 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1uwaO1 ALA 448 H 0.00 0.41 -0.30 -0.55 8.40 7.97 1uwaO1 ALA 448 HA 0.15 0.04 0.48 -0.75 4.34 4.25 1uwaO1 ALA 448 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1uwaO1 CYS 449 H -0.05 0.71 0.04 -0.55 8.50 8.65 1uwaO1 CYS 449 HA -0.05 -0.05 0.37 -0.75 4.58 4.09 1uwaO1 CYS 449 HB2 -0.02 0.08 0.03 -0.04 2.97 3.02 1uwaO1 CYS 449 HB3 -0.06 -0.08 -0.01 -0.04 2.97 2.78 1uwaO1 LYS 450 H 0.06 0.47 -0.26 -0.55 8.42 8.13 1uwaO1 LYS 450 HA 0.04 -0.01 0.38 -0.75 4.32 3.98 1uwaO1 LYS 450 HB2 0.09 0.14 0.13 -0.04 1.87 2.18 1uwaO1 LYS 450 HB3 0.08 -0.04 -0.02 -0.04 1.79 1.77 1uwaO1 LYS 450 HG2 0.05 -0.05 0.03 -0.04 1.46 1.44 1uwaO1 LYS 450 HG3 0.06 0.08 0.04 -0.04 1.46 1.59 1uwaO1 LYS 450 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1uwaO1 LYS 450 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.66 1uwaO1 LYS 450 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1uwaO1 LYS 450 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 1uwaO1 TRP 451 H 0.25 0.26 -0.43 -0.55 7.97 7.50 1uwaO1 TRP 451 HA -0.00 0.07 0.61 -0.75 4.62 4.54 1uwaO1 TRP 451 HB2 -0.01 -0.01 0.08 -0.04 3.23 3.26 1uwaO1 TRP 451 HB3 -0.02 0.08 0.18 -0.04 3.23 3.42 1uwaO1 TRP 451 HD1 -0.00 -0.02 0.05 -0.04 7.22 7.21 1uwaO1 TRP 451 HE1 0.00 -0.03 0.02 -0.04 10.20 10.15 1uwaO1 TRP 451 HE3 -0.03 0.06 -0.02 -0.04 7.59 7.56 1uwaO1 TRP 451 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.39 1uwaO1 TRP 451 HZ3 -0.03 -0.03 -0.00 -0.04 7.13 7.04 1uwaO1 TRP 451 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 1uwaO1 SER 452 H 0.07 0.53 0.04 -0.55 8.46 8.55 1uwaO1 SER 452 HA -0.61 0.22 0.89 -0.75 4.49 4.24 1uwaO1 SER 452 HB2 -0.24 0.08 0.03 -0.04 3.95 3.78 1uwaO1 SER 452 HB3 0.05 0.10 0.16 -0.04 3.93 4.20 1uwaO1 PRO 453 HA -0.02 0.12 0.43 -0.51 4.44 4.46 1uwaO1 PRO 453 HB2 0.28 -0.00 0.05 -0.04 2.28 2.57 1uwaO1 PRO 453 HB3 0.20 0.04 0.09 -0.04 2.02 2.31 1uwaO1 PRO 453 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 1uwaO1 PRO 453 HG3 -0.07 0.11 0.08 -0.04 2.03 2.11 1uwaO1 PRO 453 HD2 -0.23 0.03 0.26 -0.04 3.68 3.70 1uwaO1 PRO 453 HD3 -0.36 0.44 0.33 -0.04 3.65 4.02 1uwaO1 GLU 454 H -0.05 0.18 -0.11 -0.55 8.60 8.07 1uwaO1 GLU 454 HA -0.44 0.05 0.37 -0.75 4.29 3.52 1uwaO1 GLU 454 HB2 -0.08 -0.02 0.05 -0.04 2.09 2.00 1uwaO1 GLU 454 HB3 -0.15 0.16 0.01 -0.04 1.99 1.97 1uwaO1 GLU 454 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 1uwaO1 GLU 454 HG3 0.21 -0.04 0.05 -0.04 2.34 2.52 1uwaO1 LEU 455 H -0.11 0.12 -0.19 -0.55 8.37 7.64 1uwaO1 LEU 455 HA -0.10 -0.01 0.55 -0.75 4.35 4.04 1uwaO1 LEU 455 HB2 -0.05 0.02 0.11 -0.04 1.64 1.68 1uwaO1 LEU 455 HB3 -0.06 0.20 0.06 -0.04 1.64 1.80 1uwaO1 LEU 455 HG -0.16 -0.02 -0.22 -0.04 1.64 1.20 1uwaO1 LEU 455 HD13 -0.17 0.01 0.04 -0.04 0.93 0.77 1uwaO1 LEU 455 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 1uwaO1 ALA 456 H -0.13 0.73 -0.04 -0.55 8.40 8.41 1uwaO1 ALA 456 HA -0.10 -0.06 0.45 -0.75 4.34 3.88 1uwaO1 ALA 456 HB3 -0.07 0.12 0.09 -0.04 1.41 1.51 1uwaO1 ALA 457 H -0.40 0.56 -0.16 -0.55 8.40 7.84 1uwaO1 ALA 457 HA -0.37 0.01 0.39 -0.75 4.34 3.62 1uwaO1 ALA 457 HB3 -1.12 0.03 0.10 -0.04 1.41 0.39 1uwaO1 ALA 458 H -0.29 0.41 -0.14 -0.55 8.40 7.83 1uwaO1 ALA 458 HA -0.57 0.02 0.58 -0.75 4.34 3.62 1uwaO1 ALA 458 HB3 0.16 0.01 0.13 -0.04 1.41 1.67 1uwaO1 CYS 459 H -0.16 0.80 0.03 -0.55 8.50 8.62 1uwaO1 CYS 459 HA -0.01 -0.09 0.38 -0.75 4.58 4.10 1uwaO1 CYS 459 HB2 -0.06 0.16 0.16 -0.04 2.97 3.19 1uwaO1 CYS 459 HB3 0.16 -0.04 -0.04 -0.04 2.97 3.01 1uwaO1 GLU 460 H -0.09 0.57 -0.24 -0.55 8.60 8.30 1uwaO1 GLU 460 HA 0.04 0.00 0.38 -0.75 4.29 3.96 1uwaO1 GLU 460 HB2 -0.12 0.22 0.17 -0.04 2.09 2.31 1uwaO1 GLU 460 HB3 -0.15 0.01 0.01 -0.04 1.99 1.82 1uwaO1 GLU 460 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 1uwaO1 GLU 460 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.27 1uwaO1 VAL 461 H -0.36 0.40 -0.11 -0.55 8.24 7.61 1uwaO1 VAL 461 HA -0.31 0.04 0.37 -0.75 4.13 3.47 1uwaO1 VAL 461 HB -1.27 0.05 0.18 -0.04 2.12 1.05 1uwaO1 VAL 461 HG13 -0.92 -0.01 -0.06 -0.04 0.97 -0.06 1uwaO1 VAL 461 HG23 -0.50 0.04 0.11 -0.04 0.95 0.56 1uwaO1 TRP 462 H -0.04 0.44 -0.21 -0.55 7.97 7.61 1uwaO1 TRP 462 HA -0.14 0.18 0.81 -0.75 4.62 4.71 1uwaO1 TRP 462 HB2 -0.27 0.05 0.04 -0.04 3.23 3.01 1uwaO1 TRP 462 HB3 -1.06 -0.06 0.11 -0.04 3.23 2.18 1uwaO1 TRP 462 HD1 -0.05 0.03 -0.10 -0.04 7.22 7.06 1uwaO1 TRP 462 HE1 0.04 -0.01 -0.12 -0.04 10.20 10.07 1uwaO1 TRP 462 HE3 -0.04 -0.01 0.00 -0.04 7.59 7.50 1uwaO1 TRP 462 HZ2 0.04 0.02 -0.25 -0.04 7.44 7.22 1uwaO1 TRP 462 HZ3 0.01 0.03 0.03 -0.04 7.13 7.15 1uwaO1 TRP 462 HH2 0.06 -0.04 -0.38 -0.04 7.19 6.79 1uwaO1 LYS 463 H 0.07 0.35 -0.32 -0.55 8.42 7.97 1uwaO1 LYS 463 HA -0.60 -0.01 0.34 -0.75 4.32 3.30 1uwaO1 LYS 463 HB2 0.05 0.24 0.18 -0.04 1.87 2.30 1uwaO1 LYS 463 HB3 -0.11 -0.05 0.05 -0.04 1.79 1.64 1uwaO1 LYS 463 HG2 -0.46 -0.04 -0.06 -0.04 1.46 0.87 1uwaO1 LYS 463 HG3 -0.51 -0.03 0.04 -0.04 1.46 0.92 1uwaO1 LYS 463 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1uwaO1 LYS 463 HD3 -0.08 0.00 -0.02 -0.04 1.68 1.54 1uwaO1 LYS 463 HE2 -0.20 -0.01 -0.04 -0.04 2.99 2.70 1uwaO1 LYS 463 HE3 -0.19 -0.02 -0.02 -0.04 2.99 2.71 1uwaO1 GLU 464 H -0.08 0.13 -0.25 -0.55 8.60 7.86 1uwaO1 GLU 464 HA -0.16 0.17 0.56 -0.75 4.29 4.11 1uwaO1 GLU 464 HB2 -0.06 0.01 0.01 -0.04 2.09 2.01 1uwaO1 GLU 464 HB3 -0.08 -0.02 0.12 -0.04 1.99 1.97 1uwaO1 GLU 464 HG2 -0.09 0.01 -0.02 -0.04 2.34 2.20 1uwaO1 GLU 464 HG3 -0.07 -0.01 -0.00 -0.04 2.34 2.22 1uwaO1 ILE 465 H -0.02 0.46 -0.41 -0.55 8.25 7.73 1uwaO1 ILE 465 HA -0.08 0.05 0.48 -0.75 4.18 3.88 1uwaO1 ILE 465 HB 0.14 0.06 0.12 -0.04 1.89 2.17 1uwaO1 ILE 465 HG12 0.09 -0.07 -0.05 -0.04 1.49 1.42 1uwaO1 ILE 465 HG13 0.30 -0.01 -0.00 -0.04 1.21 1.45 1uwaO1 ILE 465 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1uwaO1 ILE 465 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1uwaO1 LYS 466 H -0.21 0.26 0.28 -0.55 8.42 8.20 1uwaO1 LYS 466 HA 0.09 0.17 0.82 -0.75 4.32 4.64 1uwaO1 LYS 466 HB2 -0.08 0.03 0.01 -0.04 1.87 1.78 1uwaO1 LYS 466 HB3 -0.03 -0.04 -0.10 -0.04 1.79 1.59 1uwaO1 LYS 466 HG2 0.06 -0.02 -0.02 -0.04 1.46 1.44 1uwaO1 LYS 466 HG3 -0.01 0.11 -0.40 -0.04 1.46 1.12 1uwaO1 LYS 466 HD2 -0.07 0.02 -0.09 -0.04 1.69 1.51 1uwaO1 LYS 466 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 1uwaO1 LYS 466 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1uwaO1 LYS 466 HE3 -0.11 0.09 -0.11 -0.04 2.99 2.82 1uwaO1 PHE 467 H 0.25 0.31 0.06 -0.55 8.34 8.42 1uwaO1 PHE 467 HA 0.15 0.11 0.85 -0.75 4.62 4.98 1uwaO1 PHE 467 HB2 0.10 0.26 -0.01 -0.04 3.15 3.46 1uwaO1 PHE 467 HB3 0.23 -0.02 -0.08 -0.04 3.06 3.15 1uwaO1 PHE 467 HD2 0.18 0.09 -0.05 -0.04 7.28 7.46 1uwaO1 PHE 467 HE2 0.14 0.04 -0.04 -0.04 7.38 7.48 1uwaO1 PHE 467 HZ 0.10 -0.07 -0.06 -0.04 7.32 7.25 1uwaO1 GLU 468 H -0.20 0.23 -0.07 -0.55 8.60 8.02 1uwaO1 GLU 468 HA 0.08 0.19 0.93 -0.75 4.29 4.73 1uwaO1 GLU 468 HB2 -0.12 -0.01 0.05 -0.04 2.09 1.96 1uwaO1 GLU 468 HB3 -0.06 -0.00 -0.02 -0.04 1.99 1.87 1uwaO1 GLU 468 HG2 0.03 0.04 -0.02 -0.04 2.34 2.34 1uwaO1 GLU 468 HG3 0.04 -0.03 -0.46 -0.04 2.34 1.85 1uwaO1 PHE 469 H 0.20 0.32 0.10 -0.55 8.34 8.41 1uwaO1 PHE 469 HA 0.04 0.15 0.80 -0.75 4.62 4.85 1uwaO1 PHE 469 HB2 0.05 -0.00 -0.13 -0.04 3.15 3.03 1uwaO1 PHE 469 HB3 0.04 0.04 -0.01 -0.04 3.06 3.09 1uwaO1 PHE 469 HD2 0.09 -0.01 -0.18 -0.04 7.28 7.14 1uwaO1 PHE 469 HE2 0.15 -0.00 -0.03 -0.04 7.38 7.45 1uwaO1 PHE 469 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.35 1uwaO1 ASP 470 H 0.18 0.13 0.10 -0.55 8.40 8.26 1uwaO1 ASP 470 HA 0.08 0.03 0.55 -0.75 4.63 4.54 1uwaO1 ASP 470 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 1uwaO1 ASP 470 HB3 0.09 -0.02 0.10 -0.04 2.70 2.84 1uwaO1 THR 471 H 0.07 0.11 0.17 -0.55 8.28 8.08 1uwaO1 THR 471 HA 0.07 0.02 0.48 -0.75 4.39 4.21 1uwaO1 THR 471 HB 0.05 0.02 0.07 -0.04 4.32 4.42 1uwaO1 THR 471 HG23 0.06 -0.04 -0.23 -0.04 1.22 0.97 1uwaO1 ILE 472 H 0.04 0.08 0.15 -0.55 8.25 7.98 1uwaO1 ILE 472 HA 0.04 0.16 0.65 -0.75 4.18 4.28 1uwaO1 ILE 472 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 1uwaO1 ILE 472 HG12 0.02 0.02 0.06 -0.04 1.49 1.56 1uwaO1 ILE 472 HG13 0.00 -0.01 0.01 -0.04 1.21 1.18 1uwaO1 ILE 472 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 1uwaO1 ILE 472 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1uwaO1 ASP 473 H 0.05 -0.01 0.05 -0.55 8.40 7.95 1uwaO1 ASP 473 HA 0.09 0.18 0.58 -0.75 4.63 4.73 1uwaO1 ASP 473 HB2 0.06 0.24 0.19 -0.04 2.71 3.15 1uwaO1 ASP 473 HB3 0.09 -0.19 0.19 -0.04 2.70 2.75 1uwaO1 LYS 474 H 0.07 0.53 -0.01 -0.55 8.42 8.45 1uwaO1 LYS 474 HA 0.07 -0.03 0.62 -0.75 4.32 4.23 1uwaO1 LYS 474 HB2 0.05 0.09 0.07 -0.04 1.87 2.04 1uwaO1 LYS 474 HB3 0.04 0.09 -0.06 -0.04 1.79 1.82 1uwaO1 LYS 474 HG2 0.04 -0.08 0.01 -0.04 1.46 1.39 1uwaO1 LYS 474 HG3 0.05 -0.04 -0.18 -0.04 1.46 1.26 1uwaO1 LYS 474 HD2 0.04 0.10 0.03 -0.04 1.69 1.82 1uwaO1 LYS 474 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1uwaO1 LYS 474 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1uwaO1 LYS 474 HE3 0.04 -0.10 0.04 -0.04 2.99 2.92 1uwaO1 LEU 475 H 0.05 0.02 0.03 -0.55 8.37 7.93 1uwaO1 LEU 475 HA 0.06 0.12 0.13 -0.75 4.35 3.92 1uwaO1 LEU 475 HB2 0.02 -0.04 0.08 -0.04 1.64 1.65 1uwaO1 LEU 475 HB3 0.00 0.07 0.04 -0.04 1.64 1.71 1uwaO1 LEU 475 HG 0.04 -0.10 -0.03 -0.04 1.64 1.50 1uwaO1 LEU 475 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 1uwaO1 LEU 475 HD23 0.01 0.03 -0.11 -0.04 0.89 0.77